Gaussian 16 GINC-BELVIS14 ALCAMI Optimization Dimpropyridaz CONF11 gas EM64L-G16RevC.01 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 81 81 622 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C16H23N5O)] C1[X(C16H23N5O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 278.2040999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4062,-2.7042,.3581;-2.1268,-.5597,-.4618;-1.5976,.2249,-1.4033;2.4402,-.7989,-.2789;3.2365,2.6776,-1.1167;2.5707,3.3592,-.217;-3.5601,-.4848,-.2212;-3.9438,.923,.2611;-4.3105,-.9369,-1.4677;-1.2101,-1.3023,.1831;-5.425,.989,.6207;-3.0943,1.3561,1.4522;.0138,-.9553,-.3733;-.3088,.0025,-1.3589;-1.5533,-2.2542,1.2728;1.3085,-1.5629,-.0442;3.7418,-1.4614,-.1803;2.4352,.6009,-.2232;4.3032,-1.4635,1.2314;1.7469,1.3232,.7319;3.1775,1.3602,-1.1323;1.8479,2.7056,.676;-3.769,-1.1884,.5896;-3.753,1.6145,-.5655;-3.9507,-1.9099,-1.8015;-5.3763,-1.0319,-1.2686;-4.1721,-.2281,-2.2833;-5.6793,1.9765,1.0064;-5.6794,.2622,1.3962;-6.0729,.8042,-.2352;-3.3944,2.3476,1.7927;-2.0334,1.4079,1.2078;-3.2168,.674,2.2977;.349,.5143,-2.0442;-2.2357,-3.0304,.9232;-.6585,-2.7511,1.6326;-2.0296,-1.7491,2.1149;3.6291,-2.4793,-.5467;4.4308,-.9569,-.8583;3.6544,-2.0174,1.9073;5.2844,-1.9386,1.243;4.4244,-.4501,1.6161;1.1501,.8424,1.4947;3.7473,.8839,-1.9218;1.3286,3.3263,1.3956; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461094/Gau-243220.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461094/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Dimpropyridaz CONF11 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 15 17 17 17 18 18 19 19 19 20 20 21 22 16 3 7 10 14 16 17 18 6 21 22 8 9 23 11 12 24 25 26 27 13 15 28 29 30 31 32 33 14 16 34 35 36 37 19 38 39 20 21 40 41 42 22 43 44 45 1.2141 1.335 1.4553 1.3445 1.3086 1.3855 1.4639 1.4009 1.3104 1.3188 1.3219 1.5368 1.5235 1.0937 1.5257 1.5257 1.0944 1.0898 1.0884 1.0893 1.3885 1.487 1.0902 1.0928 1.0893 1.0905 1.0899 1.0932 1.4117 1.4675 1.0791 1.0911 1.0849 1.0914 1.5192 1.0877 1.0905 1.3812 1.3979 1.0885 1.0902 1.0907 1.3872 1.0813 1.0839 1.0829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 3 3 7 2 16 16 17 6 5 2 2 2 8 8 9 7 7 7 11 11 12 7 7 7 25 25 26 2 2 13 8 8 8 28 28 29 8 8 8 31 31 32 10 10 14 3 3 13 10 10 10 35 35 36 1 1 4 4 4 4 19 19 38 4 4 20 17 17 17 40 40 41 18 18 22 5 5 18 6 6 20 2 2 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 7 10 10 14 17 18 18 21 22 8 9 23 9 23 23 11 12 24 12 24 24 25 26 27 26 27 27 13 15 15 28 29 30 29 30 30 31 32 33 32 33 33 14 16 16 13 34 34 35 36 37 36 37 37 4 13 13 19 38 39 38 39 39 20 21 21 40 41 42 41 42 42 22 43 43 18 44 44 20 45 45 118.4774 113.1199 128.359 105.4613 117.7306 122.7725 116.9203 120.3261 118.9815 110.1754 109.5401 106.1142 113.9301 108.0018 108.7635 110.8494 111.4695 107.3561 110.1337 108.6583 108.2575 110.6673 111.0084 110.9118 107.5388 108.0402 108.5518 105.7053 123.211 131.0761 110.4262 111.3783 112.6398 107.2786 107.0274 107.8408 110.4024 112.3563 111.3703 107.1362 107.158 108.1847 104.3541 125.7518 129.7239 111.3518 119.8821 128.7498 111.4046 110.2371 111.7122 107.235 107.6657 108.4184 120.5812 122.3111 117.023 113.0667 107.9786 108.0866 110.4924 110.1802 106.8015 123.4922 120.9986 115.4841 110.9452 110.0626 111.5673 107.9462 108.6631 107.5237 117.1948 122.0274 120.7777 123.9667 115.0902 120.9401 124.0389 115.322 120.6351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 7 10 3 3 3 10 10 10 3 3 7 7 2 2 17 17 18 18 16 16 16 18 18 18 16 16 17 17 21 6 6 5 5 2 2 2 9 9 9 23 23 23 2 2 2 8 8 8 23 23 23 7 7 7 12 12 12 24 24 24 7 7 7 11 11 11 24 24 24 2 2 15 15 2 2 2 13 13 13 10 10 16 16 10 10 14 14 4 4 4 38 38 38 39 39 39 4 4 21 21 4 4 20 20 18 18 43 43 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 3 3 7 7 7 7 7 7 10 10 10 10 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 6 21 21 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 14 14 8 9 23 8 9 23 13 15 13 15 13 34 1 13 1 13 19 38 39 19 38 39 20 21 20 21 22 18 44 20 45 11 12 24 11 12 24 11 12 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 14 16 14 16 35 36 37 35 36 37 3 34 3 34 1 4 1 4 40 41 42 40 41 42 40 41 42 22 43 22 43 5 44 5 44 6 45 6 45 176.9627 -0.8344 -62.3698 63.713 -179.0409 115.0462 -118.871 -1.6249 0.9182 -179.983 -176.6122 2.4867 0.4037 179.0605 7.1452 -169.5837 -154.0743 29.1968 -87.2803 35.2828 150.4761 75.0459 -162.391 -47.1977 40.3295 -141.5808 -121.0317 57.0579 0.3851 -0.3391 179.0326 0.2694 179.5516 -175.6399 -52.5755 65.8247 60.7939 -176.1417 -57.7415 -60.1521 62.9122 -178.6876 52.2519 171.5843 -67.6461 176.1617 -64.5059 56.2637 -63.318 56.0144 176.784 177.3198 58.2319 -63.0835 53.4872 -65.6007 173.0839 -64.9361 175.9759 54.6606 -178.8434 61.6262 -59.927 -55.3713 -174.9017 63.5451 63.298 -56.2324 -177.7856 -0.6027 -176.2359 -179.6026 4.7643 60.1998 179.1265 -60.2592 -120.951 -2.0243 118.59 0.1291 -178.3774 175.5209 -2.9856 27.3705 -155.9617 -147.1261 29.5418 62.4144 -178.1775 -58.9 -58.737 60.6711 179.9486 -176.5202 -57.1121 62.1653 179.1121 -0.9929 0.9261 -179.1789 -178.5836 2.0798 -0.3485 -179.6851 -0.9492 179.8049 179.1545 -0.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 644 A 622 A 976 644 1873.7969690416 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 622 RedAO= T EigKep= 2.14D-06 NBF= 622 NBsUse= 620 1.00D-06 EigRej= 8.61D-07 NBFU= 620 Berny optimization. local minimum Step number 10 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00311 0.00403 0.00423 0.00428 0.00507 0.00511 0.00935 0.00952 0.01165 0.01253 0.01588 0.01666 0.01691 0.01817 0.02044 0.02184 0.02225 0.02248 0.02293 0.02329 0.02399 0.02439 0.02633 0.03044 0.03588 0.03642 0.03973 0.04292 0.04711 0.04938 0.05243 0.05260 0.05429 0.05482 0.05506 0.05639 0.05646 0.05661 0.05706 0.05738 0.05786 0.06497 0.07299 0.07520 0.09550 0.12850 0.15051 0.15766 0.15850 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16006 0.16012 0.16017 0.16027 0.16106 0.16418 0.16951 0.17321 0.18017 0.21902 0.22402 0.22661 0.23309 0.23873 0.24248 0.24466 0.24478 0.24551 0.24816 0.24950 0.25019 0.25455 0.28002 0.29827 0.29991 0.30416 0.31111 0.31679 0.33292 0.34308 0.34419 0.34453 0.34499 0.34606 0.34667 0.34695 0.34733 0.34758 0.34784 0.34788 0.34828 0.34882 0.34905 0.34941 0.34974 0.35047 0.35192 0.35276 0.35413 0.35536 0.35696 0.35825 0.36017 0.36203 0.39750 0.40326 0.42404 0.43774 0.44187 0.45914 0.47285 0.48123 0.50167 0.52490 0.54421 0.57735 0.59142 0.61900 0.62674 0.97289 -3.97586310e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.31532 2.56846 2.77923 2.56180 2.49608 2.64330 2.79662 2.67143 2.51710 2.51317 2.52106 2.92334 2.89432 2.06611 2.90025 2.90065 2.06960 2.06414 2.06115 2.06264 2.64116 2.82176 2.06541 2.07135 2.06268 2.06527 2.06353 2.07129 2.68132 2.78257 2.03933 2.06746 2.05527 2.06744 2.88767 2.05772 2.06210 2.62181 2.65418 2.06184 2.06610 2.06655 2.63314 2.04526 2.05001 2.05018 2.07054 1.96858 2.24290 1.83490 2.04183 2.15002 2.04683 2.09394 2.07299 1.91981 1.90677 1.84522 1.99497 1.88677 1.90421 1.94016 1.93968 1.86315 1.92777 1.90100 1.88989 1.92377 1.93518 1.92408 1.88775 1.88884 1.90317 1.84768 2.15768 2.27771 1.92369 1.93722 1.96215 1.87634 1.87483 1.88639 1.92759 1.94939 1.93622 1.88075 1.87752 1.88988 1.82649 2.18763 2.26640 1.94705 2.09149 2.24453 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-0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00003 0.00003 -0.00001 -0.00000 -0.00003 -0.00001 0.00001 -0.00004 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00005 -0.00004 -0.00001 0.00002 -0.00001 -0.00017 -0.00011 -0.00005 -0.00006 -0.00006 -0.00012 -0.00013 -0.00013 0.00006 0.00007 0.00012 0.00013 0.00013 0.00001 -0.00030 -0.00037 -0.00028 -0.00036 0.00036 0.00039 0.00039 0.00035 0.00038 0.00038 0.00059 0.00063 0.00060 0.00064 -0.00004 0.00000 -0.00000 0.00002 0.00004 -0.00000 0.00004 0.00002 -0.00000 0.00004 0.00002 0.00004 0.00008 0.00006 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 -0.00001 -0.00001 -0.00000 0.00017 0.00017 0.00017 0.00013 0.00014 0.00013 0.00013 0.00013 0.00013 0.00004 0.00003 0.00003 0.00008 0.00007 0.00007 0.00009 0.00007 0.00008 0.00002 0.00004 0.00001 0.00003 -0.00008 -0.00008 -0.00008 -0.00007 -0.00006 -0.00006 -0.00010 0.00004 -0.00012 0.00002 0.00007 0.00014 0.00009 0.00017 0.00005 0.00007 0.00005 -0.00000 0.00001 0.00000 0.00004 0.00005 0.00004 -0.00002 -0.00004 -0.00006 -0.00008 0.00001 0.00001 0.00005 0.00006 0.00003 0.00002 0.00005 0.00004 2.31533 2.56844 2.77924 2.56185 2.49608 2.64327 2.79661 2.67148 2.51715 2.51314 2.52103 2.92337 2.89431 2.06610 2.90024 2.90067 2.06960 2.06414 2.06115 2.06264 2.64115 2.82176 2.06541 2.07135 2.06268 2.06526 2.06353 2.07129 2.68133 2.78259 2.03933 2.06746 2.05527 2.06744 2.88768 2.05772 2.06210 2.62177 2.65420 2.06184 2.06610 2.06655 2.63319 2.04526 2.05001 2.05019 2.07054 1.96859 2.24288 1.83489 2.04186 2.15002 2.04680 2.09392 2.07301 1.91982 1.90677 1.84525 1.99496 1.88676 1.90419 1.94018 1.93969 1.86311 1.92779 1.90099 1.88989 1.92376 1.93518 1.92409 1.88776 1.88884 1.90318 1.84766 2.15769 2.27772 1.92368 1.93722 1.96215 1.87634 1.87484 1.88639 1.92760 1.94941 1.93622 1.88074 1.87751 1.88987 1.82649 2.18760 2.26643 1.94707 2.09147 2.24453 1.93884 1.90845 1.94350 1.88062 1.88308 1.90800 2.09737 2.13387 2.05037 1.96321 1.86757 1.88328 1.92903 1.93272 1.88495 2.15167 2.10952 2.02175 1.92080 1.92208 1.93856 1.89350 1.90241 1.88553 2.04715 2.11958 2.11641 2.16420 2.01115 2.10776 2.16617 2.00784 2.10914 3.08307 -0.01083 -1.08904 1.11404 -3.12211 1.99636 -2.08375 -0.03672 0.01284 3.13939 -3.07525 0.05129 0.00434 3.13107 0.12279 -2.95975 -2.69358 0.50706 -1.49826 0.62335 2.64794 1.33776 -2.82382 -0.79923 0.72053 -2.44611 -2.09499 1.02156 0.00886 -0.00469 3.12376 0.00124 3.13363 -3.07539 -0.92051 1.13682 1.05548 -3.07282 -1.01550 -1.06850 1.08638 -3.13948 0.91955 3.00934 -1.16453 3.07888 -1.11451 0.99480 -1.08993 0.99986 3.10918 3.09003 1.01321 -1.10209 0.92836 -1.14845 3.01943 -1.14510 3.06127 0.94596 3.13297 1.04018 -1.07006 -0.98827 -3.08106 1.09189 1.09194 -1.00085 -3.11109 -0.00926 -3.07887 -3.13437 0.07920 1.04912 3.12253 -1.05028 -2.11152 -0.03810 2.07227 0.00312 -3.12196 3.06822 -0.05687 0.46871 -2.73326 -2.58212 0.49910 1.06874 -3.12773 -1.03964 -1.01747 1.06924 -3.12585 -3.10560 -1.01888 1.06920 3.13590 -0.01472 0.01819 -3.13243 -3.12769 0.02773 -0.00936 -3.13712 -0.01531 3.13600 3.13530 0.00342 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000005 0.001698 0.000392 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.869047e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 15 17 17 17 18 18 19 19 19 20 20 21 22 16 3 7 10 14 16 17 18 6 21 22 8 9 23 11 12 24 25 26 27 13 15 28 29 30 31 32 33 14 16 34 35 36 37 19 38 39 20 21 40 41 42 22 43 44 45 1.2252 1.3592 1.4707 1.3556 1.3209 1.3988 1.4799 1.4137 1.332 1.3299 1.3341 1.547 1.5316 1.0933 1.5347 1.535 1.0952 1.0923 1.0907 1.0915 1.3976 1.4932 1.093 1.0961 1.0915 1.0929 1.092 1.0961 1.4189 1.4725 1.0792 1.0941 1.0876 1.094 1.5281 1.0889 1.0912 1.3874 1.4045 1.0911 1.0933 1.0936 1.3934 1.0823 1.0848 1.0849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 3 3 7 2 16 16 17 6 5 2 2 2 8 8 9 7 7 7 11 11 12 7 7 7 25 25 26 2 2 13 8 8 8 28 28 29 8 8 8 31 31 32 10 10 14 3 3 13 10 10 10 35 35 36 1 1 4 4 4 4 19 19 38 4 4 20 17 17 17 40 40 41 18 18 22 5 5 18 6 6 20 2 2 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 7 10 10 14 17 18 18 21 22 8 9 23 9 23 23 11 12 24 12 24 24 25 26 27 26 27 27 13 15 15 28 29 30 29 30 30 31 32 33 32 33 33 14 16 16 13 34 34 35 36 37 36 37 37 4 13 13 19 38 39 38 39 39 20 21 21 40 41 42 41 42 42 22 43 43 18 44 44 20 45 45 118.6332 112.7911 128.5085 105.132 116.9885 123.1868 117.2749 119.9739 118.7738 109.997 109.2497 105.7232 114.3035 108.104 109.1031 111.163 111.1357 106.7504 110.4531 108.9191 108.2826 110.2241 110.8776 110.2418 108.1603 108.2227 109.0438 105.864 123.626 130.5031 110.2196 110.9948 112.4229 107.5062 107.4201 108.0822 110.4428 111.6919 110.9372 107.7589 107.574 108.2821 104.6503 125.342 129.8551 111.5579 119.8334 128.6023 111.087 109.3454 111.3542 107.7522 107.8934 109.3206 120.1707 122.2619 117.4766 112.4823 107.0022 107.9046 110.5254 110.7385 108.0007 123.2808 120.8691 115.8357 110.053 110.127 111.0719 108.4894 109.0001 108.0333 117.2943 121.4418 121.2618 124.0004 115.2276 120.7677 124.1127 115.0392 120.8459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 7 10 3 3 3 10 10 10 3 3 7 7 2 2 17 17 18 18 16 16 16 18 18 18 16 16 17 17 21 6 6 5 5 2 2 2 9 9 9 23 23 23 2 2 2 8 8 8 23 23 23 7 7 7 12 12 12 24 24 24 7 7 7 11 11 11 24 24 24 2 2 15 15 2 2 2 13 13 13 10 10 16 16 10 10 14 14 4 4 4 38 38 38 39 39 39 4 4 21 21 4 4 20 20 18 18 43 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 3 3 7 7 7 7 7 7 10 10 10 10 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 6 21 21 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 14 14 8 9 23 8 9 23 13 15 13 15 13 34 1 13 1 13 19 38 39 19 38 39 20 21 20 21 22 18 44 20 45 11 12 24 11 12 24 11 12 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 14 16 14 16 35 36 37 35 36 37 3 34 3 34 1 4 1 4 40 41 42 40 41 42 40 41 42 22 43 22 43 5 44 5 44 6 45 6 176.6565 -0.6142 -62.394 63.8335 -178.8803 114.39 -119.3825 -2.0963 0.7328 179.8696 -176.2057 2.9312 0.2415 179.3966 7.0525 -169.5597 -154.3147 29.073 -85.8644 35.6928 151.6939 76.6279 -161.8149 -45.8138 41.2497 -140.188 -120.068 58.4943 0.5098 -0.2689 178.9788 0.0698 179.542 -176.2067 -52.7438 65.1338 60.4749 -176.0622 -58.1846 -61.2225 62.2404 -179.882 52.6847 172.4212 -66.7246 176.4054 -63.8582 56.9961 -62.4477 57.2887 178.143 177.0359 58.043 -63.155 53.1837 -65.8093 172.9928 -65.6167 175.3903 54.1923 179.5036 59.5967 -61.3116 -56.6284 -176.5353 62.5563 62.5585 -57.3484 -178.2567 -0.5317 -176.4089 -179.5865 4.5364 60.1148 178.9126 -60.1724 -120.9772 -2.1794 118.7356 0.1845 -178.8776 175.8031 -3.259 26.8513 -156.6123 -147.95 28.5864 61.2313 -179.2094 -59.57 -58.297 61.2624 -179.0983 -177.9401 -58.3808 61.2586 179.675 -0.8414 1.046 -179.4704 -179.2039 1.5881 -0.5392 -179.7472 -0.8786 179.6784 179.6368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0510396442 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2040999999998 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1.090713 4.455098 2.789680 4.300706 5.504439 5.212979 4.804522 6.861734 9.257991 8.128106 10.045498 7.861802 8.954650 8.461028 2.481497 3.194684 1.767887 0.000000 6.674283 2.754030 2.760203 6.968488 8.093868 7.970825 2.166563 2.818751 1.091502 4.009642 3.418070 4.216464 4.670225 3.993491 4.883603 6.087482 8.325464 7.021069 9.281252 6.886695 7.650583 7.387376 3.061148 2.566686 1.769223 1.777060 0.000000 8.550447 4.632254 5.088248 8.731608 9.294707 8.555390 3.491999 2.170146 4.092516 5.637150 1.092970 2.710983 6.586286 6.231533 5.964467 7.937933 10.161595 8.397745 10.594337 7.546022 9.218697 7.667100 3.748016 2.527817 5.128846 3.812817 4.272532 0.000000 7.795145 4.122438 4.993089 8.426422 9.688691 9.079377 2.783094 2.182281 3.413125 4.930012 1.096111 2.824880 6.131774 6.091013 4.894435 7.411668 9.776552 8.374908 10.171328 7.641941 9.373628 8.067988 2.558494 3.073139 4.253485 2.993858 4.027972 1.765443 0.000000 8.331686 4.209432 4.695099 8.726633 9.628334 9.106484 2.842998 2.196554 2.795465 5.357614 1.091521 3.486339 6.380789 5.970083 5.724306 7.800310 10.144205 8.591356 10.765263 7.989722 9.391597 8.293254 3.189665 2.487315 3.817493 2.244747 3.009303 1.760769 1.770756 0.000000 7.107680 3.897518 4.248206 6.960586 7.332289 6.458020 3.494111 2.173095 4.746518 4.549534 2.741089 1.092892 5.216552 5.003055 4.997271 6.380734 8.350629 6.450705 8.605075 5.397432 7.320698 5.443426 3.770557 2.501448 5.620903 5.003744 4.905520 2.474089 3.155536 3.725833 0.000000 5.395616 2.557564 2.905262 5.219960 6.015503 5.327152 2.803831 2.188044 4.221248 2.974143 3.483542 1.091970 3.482654 3.400379 3.654567 4.621252 6.619050 4.818550 6.954791 3.890963 5.795205 4.244872 3.152367 2.486053 4.856579 4.821353 4.404313 3.717462 3.835012 4.344283 1.764884 0.000000 6.073020 3.242401 4.113397 6.454003 7.709019 7.001072 2.807882 2.181720 4.260163 3.553368 2.797314 1.096079 4.539651 4.771206 3.552563 5.603290 7.755552 6.288465 7.925448 5.364197 7.401365 5.831602 2.593932 3.067783 4.915644 4.520956 4.782801 3.069856 2.658019 3.828364 1.766121 1.773332 0.000000 4.178326 3.154294 2.080276 3.053169 3.731892 4.052643 4.469806 4.929508 4.958807 3.286556 6.425330 5.009355 2.255784 1.079169 4.739529 3.049872 4.388539 2.783969 5.536278 3.223588 3.098942 3.808248 5.209887 4.520280 4.986467 6.025496 4.611307 6.953433 6.995193 6.722337 5.671385 4.143043 5.671813 0.000000 3.684302 2.850370 4.086812 5.333144 8.227793 8.154780 3.123063 4.394161 3.837308 2.145263 5.203044 4.516505 3.331337 4.277832 1.094054 3.953515 6.276267 6.072770 6.696558 5.977046 7.306965 7.127464 2.453424 5.132161 3.438024 4.378465 4.705308 6.133862 4.851763 5.618109 5.592022 4.415120 4.099374 5.317075 0.000000 2.381331 3.380166 4.373192 4.116992 7.263329 7.209000 4.156478 5.148138 5.162539 2.118611 6.202415 4.789120 2.761771 4.080041 1.087604 2.814538 4.900303 4.943351 5.080855 4.862825 6.281314 6.136701 3.671456 5.797429 4.861150 5.855192 5.852805 6.974411 5.928154 6.805468 5.796909 4.357415 4.365326 5.013268 1.762226 0.000000 3.957886 2.854823 4.090124 5.175869 7.679874 7.350474 3.093786 3.801063 4.360093 2.148564 4.663054 3.354180 3.323417 4.274131 1.094043 3.976046 6.223373 5.612605 6.370506 5.138281 6.934085 6.169117 2.408806 4.647512 4.388440 4.860960 5.144850 5.375335 4.286000 5.385211 4.340888 3.240084 2.729589 5.316304 1.769011 1.779654 0.000000 2.394241 6.081713 5.969648 2.078037 5.241253 5.986971 7.493318 8.369542 8.168954 5.028715 9.805805 8.006909 3.926747 4.739148 5.467820 2.539612 1.088896 3.336573 2.165082 4.448258 3.935371 5.646289 7.605516 8.458541 7.726072 9.182541 8.316732 10.468834 9.933824 10.288243 8.834075 7.075795 8.089498 4.708943 6.036388 4.758941 6.270779 0.000000 3.708775 6.641734 6.231806 2.091369 3.878140 4.788556 8.104316 8.731958 8.840727 5.784008 10.240891 8.263960 4.479587 4.914219 6.495259 3.303656 1.091215 2.627858 2.169500 3.876324 2.684409 4.763655 8.386977 8.649435 8.558874 9.896864 8.813607 10.769230 10.513660 10.755101 8.936036 7.228580 8.511670 4.556105 7.214345 5.919005 7.170423 1.763755 0.000000 2.750691 6.386858 6.587198 2.768205 5.669300 5.946155 7.654886 8.290357 8.701208 5.163311 9.640372 7.521526 4.388700 5.498766 5.176101 3.042933 2.160763 3.605012 1.091081 4.029214 4.616173 5.237832 7.548624 8.581236 8.438199 9.610579 9.025593 10.173430 9.611069 10.343440 8.240862 6.618215 7.375465 5.728269 5.979552 4.286512 5.620431 2.491696 3.069242 0.000000 4.016514 7.750843 7.725655 3.439907 5.681727 6.226643 9.110482 9.743803 10.055357 6.607785 11.159875 9.019628 5.609933 6.501830 6.800731 4.193617 2.163384 4.134253 1.093333 4.868115 4.665414 5.863903 9.113684 9.906265 9.748638 11.025727 10.262324 11.676747 11.216491 11.819395 9.693387 8.045917 8.984886 6.465211 7.554927 5.934784 7.324383 2.512640 2.498833 1.772696 0.000000 3.949570 6.905839 6.811225 2.771965 4.419300 4.703895 8.235291 8.629850 9.322766 5.886102 10.055608 7.760747 4.877535 5.638674 6.235681 3.698468 2.175453 2.938544 1.093571 3.346199 3.596623 4.228966 8.316197 8.744442 9.200308 10.281903 9.474186 10.451336 10.182073 10.784717 8.312302 6.746777 7.801577 5.594756 7.156395 5.532606 6.585710 3.076738 2.531129 1.778561 1.769616 0.000000 3.762308 4.149709 4.102852 2.739958 3.838250 3.380410 5.285625 5.329445 6.559829 3.524805 6.736263 4.352640 2.879037 3.350471 4.196094 2.881277 3.856216 2.159356 3.904036 1.082303 3.370393 2.162909 5.498928 5.433269 6.759312 7.434197 6.682017 7.024590 6.969141 7.524163 4.837430 3.308673 4.560991 3.650325 5.256560 4.080143 4.232163 4.619541 4.414452 3.796513 4.980364 3.498823 0.000000 4.872066 6.267485 5.441114 2.699653 2.043356 3.255644 7.688915 8.066812 8.326273 5.843910 9.598928 7.716451 4.459677 4.206683 6.963331 3.945892 2.960237 2.169891 4.046050 3.366112 1.084819 3.721198 8.244414 7.712910 8.232982 9.400880 8.036245 10.008340 10.095402 10.033978 8.233449 6.662119 8.242906 3.431174 7.711951 6.720810 7.557853 3.658227 2.281378 4.852932 4.607971 3.923028 4.299643 0.000000 6.167910 5.615149 5.162729 4.612931 3.248213 2.044989 6.519326 6.014443 7.732314 5.501859 7.308679 4.963590 4.871208 4.658051 6.379061 5.135494 5.626541 3.372129 5.684482 2.160738 3.721596 1.084909 6.974477 5.791026 8.191416 8.538530 7.586622 7.255332 7.784841 8.094045 4.926355 4.014799 5.495317 4.557209 7.402181 6.471890 6.236312 6.569613 5.773460 5.881232 6.638241 4.928196 2.511336 4.802399 0.000000 C16H23N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3569,-2.7906,.1497;-2.1038,-.441,-.5133;-1.5217,.4341,-1.3751;2.4902,-.8693,-.3024;3.4589,2.6481,-.8593;2.8126,3.2905,.1122;-3.5512,-.3375,-.2744;-3.8862,1.0336,.3589;-4.3003,-.6296,-1.578;-1.2105,-1.2804,.0658;-5.3778,1.1339,.7062;-3.0269,1.2928,1.6041;.04,-.9166,-.4414;-.2317,.1536,-1.3325;-1.5871,-2.3354,1.0531;1.3095,-1.6039,-.1513;3.7624,-1.6229,-.2421;2.5581,.5316,-.125;4.266,-1.8059,1.189;1.9005,1.2024,.8959;3.3382,1.3291,-.9783;2.0596,2.5853,.958;-3.7873,-1.116,.4561;-3.6441,1.7949,-.3902;-3.9684,-1.5812,-1.9991;-5.3751,-.6918,-1.4031;-4.1035,.1551,-2.3106;-5.5875,2.0863,1.1998;-5.6756,.3337,1.3936;-6.0158,1.0764,-.1775;-3.2664,2.2673,2.037;-1.9609,1.2864,1.3673;-3.2129,.5343,2.3732;.4596,.7113,-1.9456;-2.2885,-3.0518,.6154;-.6966,-2.8835,1.352;-2.0594,-1.9012,1.9394;3.5824,-2.5896,-.71;4.498,-1.0882,-.8452;3.5387,-2.373,1.7719;5.2122,-2.3536,1.1877;4.4347,-.8398,1.6729;1.2817,.6756,1.6108;3.8834,.8877,-1.8059;1.5672,3.1678,1.7296; 0.4639301 0.1770651 0.1470025 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 642 642 642 642 642 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 622 RedAO= T EigKep= 2.33D-06 NBF= 622 NBsUse= 620 1.00D-06 EigRej= 8.84D-07 NBFU= 620 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 641 641 641 641 641 MxSgAt= 45 MxSgA2= 45. 1 -1.28453713e+00 -1.06106759e+00 9.44048579e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001399085 -0.016758899 0.005863459 -0.009620623 -0.004122424 0.005293373 -0.005500597 0.012997999 -0.013093974 0.001716494 0.000716220 -0.002076316 0.010585296 0.002864127 -0.013536351 -0.002778165 0.016938268 0.004211444 -0.005724623 -0.002290367 0.002360812 -0.001069736 0.002508563 -0.000500878 -0.003100612 -0.002049371 -0.003433955 0.001735786 -0.006844592 0.007356903 -0.004507993 0.001230432 0.000011687 0.002805016 0.002321492 0.003027164 0.004396915 -0.001233810 -0.000151692 0.013268486 0.002365525 -0.006122847 0.000323672 -0.002537614 0.003327249 -0.006213732 0.007503576 -0.002508512 0.007226984 -0.003841178 -0.003887594 0.000825802 0.003160432 -0.000321023 0.001973888 -0.000584701 0.004133887 -0.003110064 -0.000566012 0.005170427 0.002814455 -0.008308424 -0.004383225 -0.006466537 -0.001398002 0.008522390 0.000218125 0.000324604 0.000022827 0.000654576 -0.000236377 -0.000917486 0.001367663 -0.001546180 -0.000279888 -0.001553243 0.000032716 0.000677098 0.001005662 0.001349912 -0.000698090 -0.000202583 0.001822776 0.000783980 -0.000038531 -0.001674596 0.001597732 -0.000735225 -0.000373219 -0.001350235 -0.000682275 0.001699156 0.000425070 0.001508795 -0.000873158 -0.001059221 -0.000364614 -0.001675899 0.001101102 0.000474122 0.000110815 0.000262838 -0.001429582 -0.001176339 -0.001098378 0.002667394 -0.000318975 -0.000622799 -0.001176369 0.001459499 0.000967719 -0.001945635 -0.001105403 0.000289735 0.000408270 0.000838697 -0.000426545 -0.002099326 -0.000940720 0.000495135 0.002000091 -0.001059280 -0.000269699 -0.000263098 0.002167069 0.000137992 -0.000258840 -0.001086459 0.000062889 0.000240601 -0.000814601 -0.000393339 -0.000775175 0.001004722 0.001029132 0.016938268 0.004282303 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -972.813904943535 -972.813906813357 -0.000001869822 -972.813906817592 -0.000000004235 -972.813906834890 -0.000000017299 -972.813906837887 -0.000000002997 -972.813906838279 -0.000000000392 -972.813906838376 -0.000000000097 -972.813906838310 0.000000000066 -972.813906838359 -0.000000000050 -972.813906838 9 9.686181579794e+02 -5.981387271107e+03 2.180247355544e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414735670 LenY= 1414320290 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT79774.100S 2024-08-22T12:51:34.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.292273 0.569129 -0.214927 0.301775 0.005990 -0.037219 -0.367425 0.313682 -0.562678 0.287074 -0.620312 -0.555363 0.284733 -0.468759 -0.632525 -0.056710 -0.184630 -0.798548 -0.404929 0.917973 -0.437516 -0.570542 0.146581 0.177099 0.148607 0.140315 0.191146 0.144097 0.139784 0.140336 0.146426 0.153973 0.136155 0.140540 0.167599 0.190822 0.160978 0.178484 0.142263 0.166543 0.145644 0.143443 0.136428 0.141067 0.145672 -0.00000 -19.10535 -14.39958 -14.36678 -14.35590 -14.35154 -14.33935 -10.29448 -10.25495 -10.23443 -10.23387 -10.22694 -10.22682 -10.22054 -10.21327 -10.20557 -10.19097 -10.18828 -10.18645 -10.17487 -10.17301 -10.17136 -10.17096 -1.06677 -1.05844 -1.02986 -0.96589 -0.87486 -0.83981 -0.83220 -0.82960 -0.80373 -0.77249 -0.74900 -0.72748 -0.70101 -0.69065 -0.67582 -0.66660 -0.65337 -0.62870 -0.60400 -0.58598 -0.55730 -0.54008 -0.53736 -0.52479 -0.50862 -0.49330 -0.48899 -0.47069 -0.46556 -0.46338 -0.45230 -0.44678 -0.44378 -0.43908 -0.43573 -0.43290 -0.43062 -0.42493 -0.41509 -0.40648 -0.40203 -0.39743 -0.39459 -0.38909 -0.38691 -0.37922 -0.36500 -0.35539 -0.34734 -0.34438 -0.33633 -0.32287 -0.31139 -0.30682 -0.28045 -0.26993 -0.26172 -0.25462 -0.24467 -0.06890 -0.05165 -0.02674 -0.01267 -0.00487 -0.00141 0.00433 0.00775 0.01704 0.01864 0.02669 0.03030 0.03349 0.03931 0.03992 0.04213 0.05088 0.05224 0.05665 0.05892 0.06072 0.06511 0.06760 0.06950 0.07428 0.07570 0.08379 0.08506 0.08683 0.08892 0.09035 0.09566 0.09686 0.10081 0.10099 0.10590 0.10899 0.11003 0.11550 0.11744 0.12447 0.12803 0.13073 0.13447 0.13918 0.14034 0.14453 0.14725 0.14798 0.15128 0.15531 0.15875 0.16057 0.16275 0.16793 0.17141 0.17422 0.17633 0.17928 0.18187 0.18486 0.18529 0.18797 0.19094 0.19483 0.19727 0.19812 0.20243 0.20423 0.20736 0.21336 0.21605 0.21986 0.22112 0.22152 0.22696 0.22858 0.23097 0.23389 0.23594 0.23809 0.23922 0.24187 0.24678 0.24904 0.25087 0.25609 0.25781 0.26031 0.26246 0.26390 0.26910 0.26978 0.27435 0.27662 0.27939 0.28168 0.28377 0.28649 0.29081 0.29249 0.29660 0.29925 0.30149 0.30694 0.30890 0.31366 0.31797 0.32076 0.32389 0.32889 0.33126 0.33551 0.33781 0.34309 0.34438 0.35206 0.35953 0.36267 0.36781 0.37040 0.37771 0.38083 0.38688 0.39113 0.39744 0.40422 0.41141 0.41542 0.42414 0.43061 0.43542 0.44114 0.44977 0.45325 0.46063 0.46298 0.47402 0.48120 0.48836 0.49770 0.50056 0.50783 0.51409 0.51693 0.52324 0.53178 0.53671 0.54384 0.54717 0.55165 0.55723 0.56016 0.56589 0.56966 0.58009 0.58513 0.59288 0.60032 0.60832 0.61322 0.62195 0.63151 0.63218 0.63778 0.64121 0.64746 0.65283 0.65533 0.66010 0.66136 0.66422 0.67545 0.67919 0.68560 0.68755 0.69169 0.69939 0.70049 0.70132 0.70570 0.71006 0.72028 0.72866 0.73112 0.73341 0.73857 0.73987 0.74415 0.74742 0.75459 0.75492 0.75950 0.76480 0.76809 0.77243 0.77738 0.79046 0.79792 0.80410 0.81581 0.82616 0.83613 0.83798 0.84439 0.85337 0.86642 0.87608 0.89505 0.89999 0.90223 0.91073 0.91415 0.91901 0.93325 0.93420 0.94485 0.94767 0.95231 0.95549 0.96367 0.97202 0.97975 0.98756 1.00341 1.00855 1.01915 1.03091 1.03268 1.04935 1.06489 1.06987 1.07225 1.08150 1.09064 1.10503 1.11779 1.12122 1.12241 1.13362 1.13935 1.14314 1.16008 1.17688 1.18258 1.20712 1.21345 1.21994 1.22815 1.24160 1.25464 1.26239 1.27141 1.27532 1.27868 1.29573 1.31453 1.32366 1.33955 1.35592 1.36270 1.38011 1.38598 1.38723 1.40072 1.40703 1.42797 1.44241 1.45248 1.45389 1.46275 1.47147 1.47196 1.48008 1.48825 1.48969 1.50793 1.51131 1.52118 1.53530 1.54655 1.54998 1.55408 1.55736 1.56526 1.56624 1.57334 1.57853 1.58047 1.58882 1.59079 1.59579 1.60345 1.60856 1.61503 1.62076 1.63013 1.63168 1.64410 1.64950 1.65409 1.65762 1.67122 1.67522 1.68263 1.69055 1.69994 1.70987 1.71554 1.71952 1.72427 1.72505 1.74326 1.74797 1.75880 1.76725 1.77081 1.77984 1.78410 1.79266 1.79622 1.80749 1.80771 1.81851 1.82945 1.83459 1.84861 1.85733 1.86677 1.87450 1.89614 1.89702 1.90583 1.93857 1.94530 1.95457 1.96298 1.97124 1.98057 1.99213 2.00751 2.01555 2.02783 2.03431 2.04252 2.04996 2.06260 2.06931 2.07243 2.08345 2.09241 2.10684 2.11669 2.12142 2.13428 2.14651 2.15956 2.16964 2.17177 2.18242 2.19217 2.20687 2.22715 2.24888 2.26098 2.27256 2.27549 2.29227 2.30743 2.31699 2.31994 2.33956 2.35124 2.36756 2.38431 2.39184 2.40217 2.41541 2.42018 2.43901 2.45556 2.46002 2.46716 2.47499 2.47645 2.47789 2.48948 2.49652 2.50242 2.50629 2.52210 2.52425 2.53519 2.53889 2.55244 2.56089 2.57428 2.57516 2.58303 2.58675 2.59303 2.59472 2.60601 2.61133 2.64246 2.65443 2.66564 2.67174 2.67930 2.68423 2.68660 2.69145 2.70677 2.70811 2.71426 2.71860 2.72126 2.73492 2.73637 2.74760 2.75494 2.75792 2.77346 2.78734 2.79278 2.80587 2.81712 2.83357 2.84222 2.84960 2.86174 2.87050 2.87954 2.88925 2.89584 2.90802 2.91732 2.92100 2.93152 2.93452 2.95080 2.96279 2.96617 2.97476 2.98417 2.99145 3.01036 3.03475 3.05475 3.07622 3.08365 3.10788 3.13046 3.13523 3.14872 3.17014 3.22949 3.25918 3.27564 3.28498 3.32737 3.35685 3.36610 3.40195 3.42804 3.45228 3.46912 3.51029 3.52163 3.55993 3.59925 3.61139 3.66624 3.72065 3.74071 3.76288 3.77364 3.77832 3.78737 3.80360 3.81183 3.81331 3.82256 3.82601 3.82858 3.84288 3.84570 3.86283 3.87753 3.93789 3.94608 3.96305 3.98225 4.00794 4.01582 4.03282 4.06093 4.11091 4.12513 4.22003 4.26153 4.26778 4.28905 4.28969 4.34617 4.38963 4.57956 4.60326 4.65887 4.88511 5.01402 5.07892 5.12764 5.27393 5.45382 5.55463 5.79602 23.70448 23.75346 23.81968 23.84292 23.87116 23.90837 23.94693 23.95998 23.96696 23.98222 23.99039 23.99099 24.00969 24.02445 24.09683 24.10951 35.53418 35.54837 35.57890 35.60619 35.60805 50.04632 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.292646 0.558780 -0.218059 0.293377 0.004414 -0.035729 -0.364302 0.326998 -0.558979 0.283596 -0.620345 -0.565433 0.299653 -0.480301 -0.639838 -0.070267 -0.174993 -0.760605 -0.404112 0.886210 -0.448102 -0.565059 0.147186 0.176728 0.149176 0.140893 0.191523 0.145011 0.140324 0.141171 0.147226 0.154395 0.136474 0.144538 0.168278 0.192525 0.161053 0.178996 0.142064 0.168413 0.145746 0.142696 0.138580 0.144410 0.148338 -0.00000 -1.30269647e+00 -1.07627295e+00 9.63653091e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3111 -2.7356 2.4494 4.9443 -123.2525 -157.0894 -132.3782 -11.2806 -1.7567 5.5871 14.3208 -19.5160 5.1952 -11.2806 -1.7567 5.5871 -41.5107 -51.0338 4.5893 -78.8218 -79.8406 0.7017 7.2617 -4.7492 19.2276 13.0079 -7207.2919 -2723.9860 -909.7470 -297.8456 23.9114 -225.5238 59.5902 -11.3405 6.4135 -1810.1736 -1386.3895 -536.2629 51.1904 31.8993 -7.3638 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -972.8139068 3.977E-9 9.976E-6 11.2730531,-14.1827024,2.9096493,-7.3904638,-0.833806,5.9197364 C01 [X(C16H23N5O1)] -1.2479904 -1.029839 1.0797965 -0.000001634 -0.000002009 -0.000000905 0.000013215 0.000053944 -0.000053697 -0.000022063 -0.000033552 0.000014851 0.000001011 -0.000015832 0.000008528 0.000004194 0.000002219 -0.000006961 -0.000003708 0.000001314 0.000007229 -0.000009502 -0.000010710 0.000002905 -0.000022253 0.000000445 0.000008655 -0.000000497 0.000001355 0.000002034 0.000034374 -0.000025927 0.000019949 0.000002950 -0.000001215 -0.000002715 0.000009074 0.000005185 0.000003241 -0.000010242 0.000012165 -0.000005501 0.000009301 -0.000001248 0.000013389 -0.000000420 0.000000145 0.000001713 0.000003639 -0.000000948 -0.000010015 -0.000005321 0.000005168 -0.000004010 0.000001768 0.000022297 -0.000008145 0.000007139 -0.000003219 0.000005218 0.000003893 -0.000003337 0.000001650 -0.000006367 -0.000013135 -0.000001329 -0.000004421 0.000000116 0.000006354 -0.000005708 0.000003797 -0.000005242 0.000000957 -0.000002369 -0.000003475 0.000001317 0.000002047 0.000000919 0.000000845 0.000000695 0.000000154 -0.000000708 -0.000001543 -0.000000578 0.000001717 -0.000002082 -0.000001548 0.000000378 0.000001508 -0.000002131 0.000000293 -0.000002284 -0.000000409 0.000001604 -0.000003463 -0.000000477 -0.000001061 0.000002943 0.000005069 -0.000001459 0.000000898 -0.000001797 -0.000002304 0.000001029 -0.000000016 0.000001685 -0.000000205 0.000001297 -0.000002500 -0.000002365 0.000000965 0.000001900 -0.000002520 -0.000001630 0.000001326 0.000001977 0.000001503 0.000000865 -0.000001828 0.000002149 0.000000833 0.000001342 0.000000424 -0.000001293 0.000002187 0.000002776 -0.000000857 -0.000001411 0.000000350 -0.000000894 0.000001853 -0.000000751 -0.000000146 0.000002037 -0.000000499 -0.000000916 0.000004539 0.000000507 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4158,-2.695,.3711;-2.1454,-.5627,-.4698;-1.6081,.2478,-1.4195;2.4642,-.7821,-.2787;3.2806,2.7012,-1.1845;2.6171,3.4079,-.271;-3.5937,-.4953,-.2231;-3.9796,.9159,.2795;-4.3418,-.9423,-1.4825;-1.2128,-1.3052,.1757;-5.4708,.9889,.6351;-3.1205,1.3291,1.4826;.0168,-.9419,-.3805;-.3072,.0252,-1.3669;-1.5362,-2.2741,1.2649;1.3164,-1.5459,-.0422;3.7671,-1.4742,-.1628;2.4753,.6309,-.238;4.2909,-1.4973,1.2725;1.7997,1.3702,.7221;3.2137,1.373,-1.1743;1.9017,2.7579,.6486;-3.7906,-1.2083,.5821;-3.7762,1.6104,-.5425;-3.9744,-1.916,-1.8144;-5.4115,-1.0307,-1.2884;-4.1845,-.2248,-2.2899;-5.7154,1.9753,1.0373;-5.7289,.2476,1.4001;-6.114,.8203,-.2306;-3.3964,2.3304,1.8227;-2.0574,1.343,1.2337;-3.2678,.6417,2.3236;.3546,.5484,-2.0398;-2.2112,-3.0574,.9074;-.6209,-2.7542,1.6035;-2.018,-1.7757,2.1113;3.6231,-2.4881,-.533;4.4743,-.971,-.8242;3.5931,-2.0343,1.9168;5.259,-2.0038,1.3117;4.4237,-.4829,1.6589;1.2099,.8904,1.4924;3.7693,.8761,-1.9625;1.3926,3.392,1.3668; Gaussian 16 GINC-BELVIS14 ALCAMI Optimization Dimpropyridaz CONF11 gas EM64L-G16RevC.01 129 C1[X(C16H23N5O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4158,-2.695,.3711;-2.1454,-.5627,-.4698;-1.6081,.2478,-1.4195;2.4642,-.7821,-.2787;3.2806,2.7012,-1.1845;2.6171,3.4079,-.271;-3.5937,-.4953,-.2231;-3.9796,.9159,.2795;-4.3418,-.9423,-1.4825;-1.2128,-1.3052,.1757;-5.4708,.9889,.6351;-3.1205,1.3291,1.4826;.0168,-.9419,-.3805;-.3072,.0252,-1.3669;-1.5362,-2.2741,1.2649;1.3164,-1.5459,-.0422;3.7671,-1.4742,-.1628;2.4753,.6309,-.238;4.2909,-1.4973,1.2725;1.7997,1.3702,.7221;3.2137,1.373,-1.1743;1.9017,2.7579,.6486;-3.7906,-1.2083,.5821;-3.7762,1.6104,-.5425;-3.9744,-1.916,-1.8144;-5.4115,-1.0307,-1.2885;-4.1845,-.2248,-2.2899;-5.7154,1.9753,1.0373;-5.7289,.2476,1.4001;-6.114,.8203,-.2306;-3.3964,2.3304,1.8227;-2.0574,1.343,1.2337;-3.2678,.6417,2.3236;.3546,.5484,-2.0398;-2.2112,-3.0574,.9074;-.6209,-2.7542,1.6035;-2.018,-1.7757,2.1113;3.6231,-2.4881,-.533;4.4743,-.971,-.8242;3.5931,-2.0343,1.9168;5.259,-2.0038,1.3117;4.4237,-.4829,1.6589;1.2099,.8904,1.4924;3.7693,.8761,-1.9625;1.3926,3.392,1.3668; Optimization Dimpropyridaz CONF11 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 15 17 17 17 18 18 19 19 19 20 20 21 22 16 3 7 10 14 16 17 18 6 21 22 8 9 23 11 12 24 25 26 27 13 15 28 29 30 31 32 33 14 16 34 35 36 37 19 38 39 20 21 40 41 42 22 43 44 45 1.2252 1.3592 1.4707 1.3556 1.3209 1.3988 1.4799 1.4137 1.332 1.3299 1.3341 1.547 1.5316 1.0933 1.5347 1.535 1.0952 1.0923 1.0907 1.0915 1.3976 1.4932 1.093 1.0961 1.0915 1.0929 1.092 1.0961 1.4189 1.4725 1.0792 1.0941 1.0876 1.094 1.5281 1.0889 1.0912 1.3874 1.4045 1.0911 1.0933 1.0936 1.3934 1.0823 1.0848 1.0849 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 3 3 7 2 16 16 17 6 5 2 2 2 8 8 9 7 7 7 11 11 12 7 7 7 25 25 26 2 2 13 8 8 8 28 28 29 8 8 8 31 31 32 10 10 14 3 3 13 10 10 10 35 35 36 1 1 4 4 4 4 19 19 38 4 4 20 17 17 17 40 40 41 18 18 22 5 5 18 6 6 20 2 2 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 7 10 10 14 17 18 18 21 22 8 9 23 9 23 23 11 12 24 12 24 24 25 26 27 26 27 27 13 15 15 28 29 30 29 30 30 31 32 33 32 33 33 14 16 16 13 34 34 35 36 37 36 37 37 4 13 13 19 38 39 38 39 39 20 21 21 40 41 42 41 42 42 22 43 43 18 44 44 20 45 45 118.6332 112.7911 128.5085 105.132 116.9885 123.1868 117.2749 119.9739 118.7738 109.997 109.2497 105.7232 114.3035 108.104 109.1031 111.163 111.1357 106.7504 110.4531 108.9191 108.2826 110.2241 110.8776 110.2418 108.1603 108.2227 109.0438 105.864 123.626 130.5031 110.2196 110.9948 112.4229 107.5062 107.4201 108.0822 110.4428 111.6919 110.9372 107.7589 107.574 108.2821 104.6503 125.342 129.8551 111.5579 119.8334 128.6023 111.087 109.3454 111.3542 107.7522 107.8934 109.3206 120.1707 122.2619 117.4766 112.4823 107.0022 107.9046 110.5254 110.7385 108.0007 123.2808 120.8691 115.8357 110.053 110.127 111.0719 108.4894 109.0001 108.0333 117.2943 121.4418 121.2618 124.0004 115.2276 120.7677 124.1127 115.0392 120.8459 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 7 10 3 3 3 10 10 10 3 3 7 7 2 2 17 17 18 18 16 16 16 18 18 18 16 16 17 17 21 6 6 5 5 2 2 2 9 9 9 23 23 23 2 2 2 8 8 8 23 23 23 7 7 7 12 12 12 24 24 24 7 7 7 11 11 11 24 24 24 2 2 15 15 2 2 2 13 13 13 10 10 16 16 10 10 14 14 4 4 4 38 38 38 39 39 39 4 4 21 21 4 4 20 20 18 18 43 43 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 3 3 7 7 7 7 7 7 10 10 10 10 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 6 21 21 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 14 14 8 9 23 8 9 23 13 15 13 15 13 34 1 13 1 13 19 38 39 19 38 39 20 21 20 21 22 18 44 20 45 11 12 24 11 12 24 11 12 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 14 16 14 16 35 36 37 35 36 37 3 34 3 34 1 4 1 4 40 41 42 40 41 42 40 41 42 22 43 22 43 5 44 5 44 6 45 6 45 176.6565 -0.6142 -62.394 63.8335 -178.8803 114.39 -119.3825 -2.0963 0.7328 179.8696 -176.2057 2.9312 0.2415 179.3966 7.0525 -169.5597 -154.3147 29.073 -85.8644 35.6928 151.6939 76.6279 -161.8149 -45.8138 41.2497 -140.188 -120.068 58.4943 0.5098 -0.2689 178.9788 0.0698 179.542 -176.2067 -52.7438 65.1338 60.4749 -176.0622 -58.1846 -61.2225 62.2404 -179.882 52.6847 172.4212 -66.7246 176.4054 -63.8582 56.9961 -62.4477 57.2887 178.143 177.0359 58.043 -63.155 53.1837 -65.8093 172.9928 -65.6167 175.3903 54.1923 179.5036 59.5967 -61.3116 -56.6284 -176.5353 62.5563 62.5585 -57.3484 -178.2567 -0.5317 -176.4089 -179.5865 4.5364 60.1148 178.9126 -60.1724 -120.9772 -2.1794 118.7356 0.1845 -178.8776 175.8031 -3.259 26.8513 -156.6123 -147.95 28.5864 61.2313 -179.2094 -59.57 -58.297 61.2624 -179.0983 -177.9401 -58.3808 61.2586 179.675 -0.8414 1.046 -179.4704 -179.2039 1.5881 -0.5392 -179.7472 -0.8786 179.6784 179.6368 0.1938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00131 0.00172 0.00234 0.00269 0.00284 0.00303 0.00316 0.00457 0.00532 0.00604 0.00781 0.00947 0.01047 0.01284 0.01459 0.01660 0.02230 0.02409 0.02596 0.02857 0.03259 0.03395 0.03523 0.03691 0.03996 0.04070 0.04280 0.04286 0.04416 0.04444 0.04534 0.04540 0.04559 0.04588 0.04613 0.04757 0.04840 0.04959 0.05167 0.05369 0.05620 0.05637 0.05750 0.05804 0.08216 0.10934 0.11058 0.11914 0.12048 0.12300 0.12305 0.12330 0.12370 0.12505 0.12649 0.12775 0.13466 0.13648 0.14112 0.14227 0.14775 0.14835 0.14996 0.15226 0.16330 0.16861 0.17637 0.18440 0.18564 0.18903 0.19466 0.19627 0.19770 0.20523 0.22114 0.22413 0.22954 0.23321 0.24044 0.24837 0.26183 0.26929 0.27365 0.27937 0.28292 0.28592 0.29125 0.30007 0.30596 0.31510 0.32080 0.32680 0.32850 0.32918 0.33177 0.33260 0.33317 0.33360 0.33541 0.33548 0.33587 0.33692 0.33835 0.34027 0.34225 0.34309 0.34372 0.34564 0.34679 0.35066 0.35101 0.35241 0.35502 0.36070 0.36742 0.37308 0.38946 0.40094 0.42163 0.42698 0.43625 0.44255 0.47415 0.48405 0.48944 0.49881 0.53326 0.56384 0.78082 Angle between quadratic step and forces= 75.44 degrees. 1 2 0.00077575 0.00000047 0.00000016 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.31532 2.56846 2.77923 2.56180 2.49608 2.64330 2.79662 2.67143 2.51710 2.51317 2.52106 2.92334 2.89432 2.06611 2.90025 2.90065 2.06960 2.06414 2.06115 2.06264 2.64116 2.82176 2.06541 2.07135 2.06268 2.06527 2.06353 2.07129 2.68132 2.78257 2.03933 2.06746 2.05527 2.06744 2.88767 2.05772 2.06210 2.62181 2.65418 2.06184 2.06610 2.06655 2.63314 2.04526 2.05001 2.05018 2.07054 1.96858 2.24290 1.83490 2.04183 2.15002 2.04683 2.09394 2.07299 1.91981 1.90677 1.84522 1.99497 1.88677 1.90421 1.94016 1.93968 1.86315 1.92777 1.90100 1.88989 1.92377 1.93518 1.92408 1.88775 1.88884 1.90317 1.84768 2.15768 2.27771 1.92369 1.93722 1.96215 1.87634 1.87483 1.88639 1.92759 1.94939 1.93622 1.88075 1.87752 1.88988 1.82649 2.18763 2.26640 1.94705 2.09149 2.24453 1.93883 1.90844 1.94350 1.88063 1.88310 1.90800 2.09737 2.13387 2.05035 1.96319 1.86754 1.88329 1.92903 1.93275 1.88497 2.15166 2.10956 2.02171 1.92079 1.92208 1.93857 1.89350 1.90241 1.88554 2.04717 2.11956 2.11642 2.16421 2.01110 2.10779 2.16618 2.00781 2.10916 3.08324 -0.01072 -1.08898 1.11410 -3.12205 1.99648 -2.08362 -0.03659 0.01279 3.13932 -3.07537 0.05116 0.00422 3.13106 0.12309 -2.95938 -2.69330 0.50742 -1.49862 0.62296 2.64756 1.33741 -2.82420 -0.79960 0.71994 -2.44674 -2.09558 1.02092 0.00890 -0.00469 3.12377 0.00122 3.13360 -3.07539 -0.92055 1.13680 1.05549 -3.07287 -1.01551 -1.06853 1.08630 -3.13953 0.91952 3.00932 -1.16456 3.07885 -1.11454 0.99477 -1.08992 0.99988 3.10918 3.08986 1.01304 -1.10226 0.92823 -1.14859 3.01929 -1.14523 3.06114 0.94583 3.13293 1.04016 -1.07009 -0.98835 -3.08112 1.09181 1.09185 -1.00092 -3.11117 -0.00928 -3.07892 -3.13438 0.07917 1.04920 3.12261 -1.05021 -2.11145 -0.03804 2.07233 0.00322 -3.12200 3.06834 -0.05688 0.46864 -2.73340 -2.58221 0.49893 1.06869 -3.12779 -1.03969 -1.01747 1.06923 -3.12586 -3.10564 -1.01894 1.06916 3.13592 -0.01469 0.01826 -3.13235 -3.12770 0.02772 -0.00941 -3.13718 -0.01533 3.13598 3.13525 0.00338 0.00000 -0.00004 0.00002 0.00004 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 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0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00005 -0.00002 -0.00002 -0.00001 0.00000 0.00003 -0.00007 0.00004 -0.00002 -0.00002 0.00004 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00003 0.00002 -0.00000 0.00003 -0.00002 -0.00002 -0.00002 0.00003 -0.00005 -0.00003 0.00008 -0.00000 0.00003 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00004 -0.00004 0.00005 -0.00001 -0.00004 -0.00002 0.00006 -0.00020 -0.00011 -0.00007 -0.00010 -0.00010 -0.00017 -0.00021 -0.00020 0.00008 0.00008 0.00018 0.00018 0.00010 0.00001 -0.00054 -0.00072 -0.00085 -0.00103 0.00033 0.00032 0.00036 0.00062 0.00062 0.00066 0.00140 0.00143 0.00107 0.00110 -0.00004 -0.00000 0.00000 0.00004 0.00005 -0.00004 0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00002 0.00007 0.00004 -0.00003 -0.00003 -0.00003 -0.00005 -0.00005 -0.00004 -0.00008 -0.00008 -0.00007 0.00019 0.00019 0.00019 0.00012 0.00013 0.00013 0.00012 0.00013 0.00012 -0.00002 -0.00003 -0.00005 0.00004 0.00003 0.00000 0.00004 0.00003 0.00001 -0.00002 0.00003 -0.00002 0.00003 -0.00038 -0.00039 -0.00039 -0.00037 -0.00038 -0.00038 -0.00005 0.00004 -0.00011 -0.00001 0.00043 0.00061 0.00049 0.00067 0.00007 0.00008 0.00009 0.00004 0.00005 0.00006 0.00003 0.00004 0.00005 -0.00003 -0.00009 -0.00006 -0.00012 0.00003 0.00003 0.00006 0.00005 0.00002 0.00000 0.00008 0.00006 0.00001 -0.00016 0.00007 0.00013 0.00003 -0.00010 -0.00003 0.00010 0.00002 0.00002 0.00000 0.00003 -0.00002 -0.00002 -0.00004 0.00004 0.00001 -0.00001 -0.00000 -0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00003 0.00005 -0.00001 -0.00001 0.00000 -0.00000 0.00004 0.00000 0.00001 -0.00003 -0.00006 -0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00004 0.00003 0.00010 0.00001 -0.00002 -0.00003 0.00005 0.00000 0.00000 0.00004 -0.00003 0.00000 -0.00002 0.00002 0.00003 -0.00006 0.00002 0.00000 -0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00005 0.00000 0.00004 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00005 -0.00002 -0.00002 -0.00001 0.00000 0.00003 -0.00007 0.00004 -0.00002 -0.00002 0.00004 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00003 0.00002 -0.00000 0.00003 -0.00002 -0.00002 -0.00002 0.00003 -0.00005 -0.00003 0.00008 -0.00000 0.00003 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00004 -0.00004 0.00005 -0.00001 -0.00004 -0.00002 0.00006 -0.00020 -0.00011 -0.00007 -0.00010 -0.00010 -0.00017 -0.00021 -0.00020 0.00008 0.00008 0.00018 0.00018 0.00010 0.00001 -0.00054 -0.00072 -0.00085 -0.00103 0.00033 0.00032 0.00036 0.00062 0.00062 0.00066 0.00140 0.00143 0.00107 0.00110 -0.00004 -0.00000 0.00000 0.00004 0.00005 -0.00004 0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00002 0.00007 0.00004 -0.00003 -0.00003 -0.00003 -0.00005 -0.00005 -0.00004 -0.00008 -0.00008 -0.00007 0.00019 0.00019 0.00019 0.00012 0.00013 0.00013 0.00012 0.00013 0.00012 -0.00002 -0.00003 -0.00005 0.00004 0.00003 0.00000 0.00004 0.00003 0.00001 -0.00002 0.00003 -0.00002 0.00003 -0.00038 -0.00039 -0.00039 -0.00037 -0.00038 -0.00038 -0.00005 0.00004 -0.00011 -0.00001 0.00043 0.00061 0.00049 0.00067 0.00007 0.00008 0.00009 0.00004 0.00005 0.00006 0.00003 0.00004 0.00005 -0.00003 -0.00009 -0.00006 -0.00012 0.00003 0.00003 0.00006 0.00005 0.00002 0.00000 0.00008 0.00006 2.31533 2.56830 2.77929 2.56193 2.49611 2.64319 2.79659 2.67152 2.51713 2.51319 2.52106 2.92337 2.89430 2.06609 2.90022 2.90068 2.06960 2.06414 2.06115 2.06264 2.64112 2.82176 2.06541 2.07134 2.06267 2.06526 2.06352 2.07128 2.68129 2.78262 2.03933 2.06746 2.05527 2.06744 2.88771 2.05772 2.06210 2.62178 2.65412 2.06184 2.06609 2.06655 2.63316 2.04526 2.05002 2.05019 2.07056 1.96859 2.24286 1.83493 2.04193 2.15003 2.04681 2.09391 2.07305 1.91981 1.90677 1.84526 1.99494 1.88677 1.90419 1.94018 1.93972 1.86308 1.92778 1.90100 1.88988 1.92376 1.93517 1.92411 1.88777 1.88883 1.90317 1.84763 2.15769 2.27775 1.92368 1.93723 1.96215 1.87634 1.87484 1.88639 1.92758 1.94944 1.93620 1.88073 1.87751 1.88988 1.82652 2.18756 2.26644 1.94703 2.09146 2.24458 1.93884 1.90846 1.94351 1.88061 1.88309 1.90799 2.09739 2.13385 2.05037 1.96318 1.86757 1.88328 1.92901 1.93274 1.88499 2.15161 2.10953 2.02179 1.92078 1.92211 1.93856 1.89349 1.90240 1.88553 2.04715 2.11955 2.11646 2.16418 2.01115 2.10779 2.16614 2.00779 2.10922 3.08304 -0.01083 -1.08905 1.11400 -3.12214 1.99631 -2.08383 -0.03679 0.01287 3.13940 -3.07519 0.05134 0.00431 3.13107 0.12255 -2.96009 -2.69415 0.50639 -1.49829 0.62328 2.64792 1.33803 -2.82358 -0.79894 0.72134 -2.44531 -2.09452 1.02202 0.00885 -0.00470 3.12377 0.00125 3.13365 -3.07542 -0.92054 1.13679 1.05546 -3.07283 -1.01551 -1.06852 1.08637 -3.13949 0.91949 3.00928 -1.16459 3.07881 -1.11458 0.99473 -1.08999 0.99980 3.10911 3.09005 1.01323 -1.10207 0.92836 -1.14846 3.01942 -1.14511 3.06126 0.94596 3.13291 1.04013 -1.07014 -0.98832 -3.08110 1.09182 1.09189 -1.00089 -3.11116 -0.00930 -3.07888 -3.13439 0.07920 1.04882 3.12223 -1.05059 -2.11182 -0.03842 2.07195 0.00317 -3.12196 3.06824 -0.05689 0.46907 -2.73279 -2.58173 0.49960 1.06875 -3.12772 -1.03961 -1.01743 1.06928 -3.12579 -3.10561 -1.01889 1.06922 3.13589 -0.01477 0.01820 -3.13247 -3.12767 0.02774 -0.00935 -3.13713 -0.01531 3.13598 3.13533 0.00344 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000005 0.003266 0.000776 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.565018e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 644 A 622 A 622 976 644 81 81 1859.7586718833 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508211379 0.000000 4.235121 0.000000 4.583684 1.359172 0.000000 2.276039 4.618731 4.352620 0.000000 5.917442 6.372189 5.474826 3.690599 0.000000 6.253056 6.203720 5.399784 4.192832 1.331994 0.000000 5.503353 1.470703 2.434358 6.064885 7.641817 7.335582 0.000000 6.492901 2.472269 2.992850 6.687084 7.618449 7.073126 1.546963 0.000000 6.297496 2.448275 2.982209 6.913490 8.453708 8.295705 1.531608 2.586352 0.000000 2.979843 1.355647 2.261114 3.741700 6.171882 6.089426 2.546270 3.549549 3.559802 0.000000 7.814508 3.832304 4.437456 8.181404 9.101082 8.490376 2.542208 1.534747 3.080325 4.858439 0.000000 6.164998 2.888193 3.446577 6.224812 7.068970 6.349537 2.541967 1.534957 3.929759 3.505261 2.521496 0.000000 2.365446 2.197050 2.266107 2.454655 4.956902 5.068965 3.641438 4.456318 4.495818 1.397639 5.905399 4.297883 0.000000 3.659074 2.128223 1.320867 3.084830 4.479529 4.603791 3.518568 4.121980 4.150652 2.229300 5.621349 4.211247 1.418893 0.000000 3.112967 2.511853 3.683877 4.540012 7.345374 7.203731 3.100231 4.137311 4.146528 1.493210 5.150234 3.942120 2.625643 3.704540 0.000000 1.225215 3.624055 3.696890 1.398774 4.816685 5.126791 5.024499 5.849088 5.869823 2.549994 7.276695 5.502443 1.472471 2.619018 3.221220 0.000000 2.702559 5.990234 5.782509 1.479909 4.326070 5.016936 7.425846 8.119115 8.232834 4.994281 9.593895 7.616136 3.794119 4.505327 5.550068 2.454696 0.000000 3.543322 4.778002 4.268130 1.413659 2.414627 2.780818 6.172621 6.481898 7.106148 4.185933 8.001962 5.895885 2.922032 3.063243 5.175909 2.473808 2.471033 0.000000 3.242384 6.733112 6.714906 2.500945 4.968381 5.407838 8.087455 8.672380 9.078654 5.615204 10.093454 7.934805 4.616103 5.516021 5.878630 3.252404 1.528091 3.179165 0.000000 4.098373 4.551971 4.178428 2.464920 2.756734 2.409647 5.784628 5.813979 6.922896 4.065923 7.281014 4.978812 3.120968 3.257564 4.970302 3.053082 3.569989 1.387402 3.838169 0.000000 4.708457 5.741395 4.957469 2.451245 1.329910 2.304973 7.122963 7.353023 7.908384 5.346963 8.879366 6.869088 4.026092 3.774993 6.466323 3.660809 3.071845 1.404531 3.922479 2.365587 0.000000 5.481579 5.353163 4.785043 3.702489 2.294500 1.334089 6.445355 6.174051 7.564084 5.141316 7.581803 5.287723 4.277960 4.050814 6.125393 4.398020 4.695692 2.374748 4.919783 1.393399 2.638670 0.000000 5.418582 2.056658 3.299914 6.328026 8.270776 7.943213 1.093337 2.153980 2.153434 2.611354 2.766549 2.774572 3.936191 4.177770 2.585386 5.156039 7.598923 6.581502 8.116000 6.157849 7.668654 6.938099 0.000000 6.806422 2.717843 2.706681 6.688428 7.169349 6.646681 2.137539 1.095183 2.778428 3.948043 2.155187 2.147145 4.574617 3.902047 4.834575 6.012193 8.158413 6.335056 8.833382 5.722494 7.022413 5.913869 3.034756 0.000000 5.868391 2.642841 3.230659 6.715591 8.622641 8.612407 2.166936 3.521966 1.092298 3.458321 4.083781 4.704233 4.351415 4.173378 3.944030 5.592030 7.928059 7.111298 8.832864 7.111480 7.930749 7.901933 2.505528 3.753904 0.000000 7.220529 3.399499 4.014663 7.944002 9.459925 9.230095 2.173972 2.880696 1.090713 4.455098 2.789680 4.300706 5.504439 5.212979 4.804522 6.861734 9.257991 8.128106 10.045498 7.861802 8.954650 8.461028 2.481497 3.194684 1.767887 0.000000 6.674283 2.754030 2.760203 6.968488 8.093868 7.970825 2.166563 2.818751 1.091502 4.009642 3.418070 4.216464 4.670225 3.993491 4.883603 6.087482 8.325464 7.021069 9.281252 6.886695 7.650583 7.387376 3.061148 2.566686 1.769223 1.777060 0.000000 8.550447 4.632254 5.088248 8.731608 9.294707 8.555390 3.491999 2.170146 4.092516 5.637150 1.092970 2.710983 6.586286 6.231533 5.964467 7.937933 10.161595 8.397745 10.594337 7.546022 9.218697 7.667100 3.748016 2.527817 5.128846 3.812817 4.272532 0.000000 7.795145 4.122438 4.993089 8.426422 9.688691 9.079377 2.783094 2.182281 3.413125 4.930012 1.096111 2.824880 6.131774 6.091013 4.894435 7.411668 9.776552 8.374908 10.171328 7.641941 9.373628 8.067988 2.558494 3.073139 4.253485 2.993858 4.027972 1.765443 0.000000 8.331686 4.209432 4.695099 8.726633 9.628334 9.106484 2.842998 2.196554 2.795465 5.357614 1.091521 3.486339 6.380789 5.970083 5.724306 7.800310 10.144205 8.591356 10.765263 7.989722 9.391597 8.293254 3.189665 2.487315 3.817493 2.244747 3.009303 1.760769 1.770756 0.000000 7.107680 3.897518 4.248206 6.960586 7.332289 6.458020 3.494111 2.173095 4.746518 4.549534 2.741089 1.092892 5.216552 5.003055 4.997271 6.380734 8.350629 6.450705 8.605075 5.397432 7.320698 5.443426 3.770557 2.501448 5.620903 5.003744 4.905520 2.474089 3.155536 3.725833 0.000000 5.395616 2.557564 2.905262 5.219960 6.015503 5.327152 2.803831 2.188044 4.221248 2.974143 3.483542 1.091970 3.482654 3.400379 3.654567 4.621252 6.619050 4.818550 6.954791 3.890963 5.795205 4.244872 3.152367 2.486053 4.856579 4.821353 4.404313 3.717462 3.835012 4.344283 1.764884 0.000000 6.073020 3.242401 4.113397 6.454003 7.709019 7.001072 2.807882 2.181720 4.260163 3.553368 2.797314 1.096079 4.539651 4.771206 3.552563 5.603290 7.755552 6.288465 7.925448 5.364197 7.401365 5.831602 2.593932 3.067783 4.915644 4.520956 4.782801 3.069856 2.658019 3.828364 1.766121 1.773332 0.000000 4.178326 3.154294 2.080276 3.053169 3.731892 4.052643 4.469806 4.929508 4.958807 3.286556 6.425330 5.009355 2.255784 1.079169 4.739529 3.049872 4.388539 2.783969 5.536278 3.223588 3.098942 3.808248 5.209887 4.520280 4.986467 6.025496 4.611307 6.953433 6.995193 6.722337 5.671385 4.143043 5.671813 0.000000 3.684302 2.850370 4.086812 5.333144 8.227793 8.154780 3.123063 4.394161 3.837308 2.145263 5.203044 4.516505 3.331337 4.277832 1.094054 3.953515 6.276267 6.072770 6.696558 5.977046 7.306965 7.127464 2.453424 5.132161 3.438024 4.378465 4.705308 6.133862 4.851763 5.618109 5.592022 4.415120 4.099374 5.317075 0.000000 2.381331 3.380166 4.373192 4.116992 7.263329 7.209000 4.156478 5.148138 5.162539 2.118611 6.202415 4.789120 2.761771 4.080041 1.087604 2.814538 4.900303 4.943351 5.080855 4.862825 6.281314 6.136701 3.671456 5.797429 4.861150 5.855192 5.852805 6.974411 5.928154 6.805468 5.796909 4.357415 4.365326 5.013268 1.762226 0.000000 3.957886 2.854823 4.090124 5.175869 7.679874 7.350474 3.093786 3.801063 4.360093 2.148564 4.663054 3.354180 3.323417 4.274131 1.094043 3.976046 6.223373 5.612605 6.370506 5.138281 6.934085 6.169117 2.408806 4.647512 4.388440 4.860960 5.144850 5.375335 4.286000 5.385211 4.340888 3.240084 2.729589 5.316304 1.769011 1.779654 0.000000 2.394241 6.081713 5.969648 2.078037 5.241253 5.986971 7.493318 8.369542 8.168954 5.028715 9.805805 8.006909 3.926747 4.739148 5.467820 2.539612 1.088896 3.336573 2.165082 4.448258 3.935371 5.646289 7.605516 8.458541 7.726072 9.182541 8.316732 10.468834 9.933824 10.288243 8.834075 7.075795 8.089498 4.708943 6.036388 4.758941 6.270779 0.000000 3.708775 6.641734 6.231806 2.091369 3.878140 4.788556 8.104316 8.731958 8.840727 5.784008 10.240891 8.263960 4.479587 4.914219 6.495259 3.303656 1.091215 2.627858 2.169500 3.876324 2.684409 4.763655 8.386977 8.649435 8.558874 9.896864 8.813607 10.769230 10.513660 10.755101 8.936036 7.228580 8.511670 4.556105 7.214345 5.919005 7.170423 1.763755 0.000000 2.750691 6.386858 6.587198 2.768205 5.669300 5.946155 7.654886 8.290357 8.701208 5.163311 9.640372 7.521526 4.388700 5.498766 5.176101 3.042933 2.160763 3.605012 1.091081 4.029214 4.616173 5.237832 7.548624 8.581236 8.438199 9.610579 9.025593 10.173430 9.611069 10.343440 8.240862 6.618215 7.375465 5.728269 5.979552 4.286512 5.620431 2.491696 3.069242 0.000000 4.016514 7.750843 7.725655 3.439907 5.681727 6.226643 9.110482 9.743803 10.055357 6.607785 11.159875 9.019628 5.609933 6.501830 6.800731 4.193617 2.163384 4.134253 1.093333 4.868115 4.665414 5.863903 9.113684 9.906265 9.748638 11.025727 10.262324 11.676747 11.216491 11.819395 9.693387 8.045917 8.984886 6.465211 7.554927 5.934784 7.324383 2.512640 2.498833 1.772696 0.000000 3.949570 6.905839 6.811225 2.771965 4.419300 4.703895 8.235291 8.629850 9.322766 5.886102 10.055608 7.760747 4.877535 5.638674 6.235681 3.698468 2.175453 2.938544 1.093571 3.346199 3.596623 4.228966 8.316197 8.744442 9.200308 10.281903 9.474186 10.451336 10.182073 10.784717 8.312302 6.746777 7.801577 5.594756 7.156395 5.532606 6.585710 3.076738 2.531129 1.778561 1.769616 0.000000 3.762308 4.149709 4.102852 2.739958 3.838250 3.380410 5.285625 5.329445 6.559829 3.524805 6.736263 4.352640 2.879037 3.350471 4.196094 2.881277 3.856216 2.159356 3.904036 1.082303 3.370393 2.162909 5.498928 5.433269 6.759312 7.434197 6.682017 7.024590 6.969141 7.524163 4.837430 3.308673 4.560991 3.650325 5.256560 4.080143 4.232163 4.619541 4.414452 3.796513 4.980364 3.498823 0.000000 4.872066 6.267485 5.441114 2.699653 2.043356 3.255644 7.688915 8.066812 8.326273 5.843910 9.598928 7.716451 4.459677 4.206683 6.963331 3.945892 2.960237 2.169891 4.046050 3.366112 1.084819 3.721198 8.244414 7.712910 8.232982 9.400880 8.036245 10.008340 10.095402 10.033978 8.233449 6.662119 8.242906 3.431174 7.711951 6.720810 7.557853 3.658227 2.281378 4.852932 4.607971 3.923028 4.299643 0.000000 6.167910 5.615149 5.162729 4.612931 3.248213 2.044989 6.519326 6.014443 7.732314 5.501859 7.308679 4.963590 4.871208 4.658051 6.379061 5.135494 5.626541 3.372129 5.684482 2.160738 3.721596 1.084909 6.974477 5.791026 8.191416 8.538530 7.586622 7.255332 7.784841 8.094045 4.926355 4.014799 5.495317 4.557209 7.402181 6.471890 6.236312 6.569613 5.773460 5.881232 6.638241 4.928196 2.511336 4.802399 0.000000 C16H23N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3569,-2.7906,.1497;-2.1038,-.441,-.5133;-1.5217,.4341,-1.3751;2.4902,-.8693,-.3024;3.4589,2.6481,-.8593;2.8126,3.2905,.1122;-3.5512,-.3375,-.2744;-3.8862,1.0336,.3589;-4.3003,-.6296,-1.578;-1.2105,-1.2804,.0658;-5.3778,1.1339,.7062;-3.0269,1.2928,1.6041;.04,-.9166,-.4414;-.2317,.1536,-1.3325;-1.5871,-2.3354,1.0531;1.3095,-1.6039,-.1513;3.7624,-1.6229,-.2421;2.5581,.5316,-.125;4.266,-1.8059,1.189;1.9005,1.2024,.8959;3.3382,1.3291,-.9783;2.0596,2.5853,.958;-3.7873,-1.116,.4561;-3.6441,1.7949,-.3902;-3.9684,-1.5812,-1.9991;-5.3751,-.6918,-1.4031;-4.1035,.1551,-2.3106;-5.5875,2.0863,1.1998;-5.6756,.3337,1.3936;-6.0158,1.0764,-.1775;-3.2664,2.2673,2.037;-1.9609,1.2864,1.3673;-3.2129,.5343,2.3732;.4596,.7113,-1.9456;-2.2885,-3.0518,.6154;-.6966,-2.8835,1.352;-2.0594,-1.9012,1.9394;3.5824,-2.5896,-.71;4.498,-1.0882,-.8452;3.5387,-2.373,1.7719;5.2122,-2.3536,1.1877;4.4347,-.8398,1.6729;1.2817,.6756,1.6108;3.8834,.8877,-1.8059;1.5672,3.1678,1.7296; 0.4639301 0.1770651 0.1470025 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 622 RedAO= T EigKep= 2.33D-06 NBF= 622 NBsUse= 620 1.00D-06 EigRej= 8.84D-07 NBFU= 620 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 641 641 641 641 641 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -972.813906838330 -972.813906838 1 9.686181580078e+02 -5.981387270670e+03 2.180247355078e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414735670 LenY= 1414320290 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13950 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.01% of shell-pairs survive, threshold= 0.20 IRatSp=77. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.37D-14 1.00D-09 XBig12= 2.53D+02 4.86D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.37D-14 1.00D-09 XBig12= 8.28D+01 1.15D+00. 135 vectors produced by pass 2 Test12= 4.37D-14 1.00D-09 XBig12= 6.42D-01 6.13D-02. 135 vectors produced by pass 3 Test12= 4.37D-14 1.00D-09 XBig12= 3.40D-03 4.77D-03. 135 vectors produced by pass 4 Test12= 4.37D-14 1.00D-09 XBig12= 9.59D-06 1.80D-04. 106 vectors produced by pass 5 Test12= 4.37D-14 1.00D-09 XBig12= 1.41D-08 6.85D-06. 39 vectors produced by pass 6 Test12= 4.37D-14 1.00D-09 XBig12= 1.68D-11 2.65D-07. 3 vectors produced by pass 7 Test12= 4.37D-14 1.00D-09 XBig12= 2.01D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 823 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.091 0.711 232.129 -10.495 -4.406 181.121 346.038 4.926 378.096 -31.699 -19.922 297.271 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT107355S 2024-08-22T16:39:32.000 -19.10535 -14.39958 -14.36678 -14.35590 -14.35154 -14.33935 -10.29448 -10.25495 -10.23443 -10.23387 -10.22694 -10.22682 -10.22054 -10.21327 -10.20557 -10.19097 -10.18828 -10.18645 -10.17487 -10.17301 -10.17136 -10.17096 -1.06677 -1.05844 -1.02986 -0.96589 -0.87486 -0.83981 -0.83220 -0.82960 -0.80373 -0.77249 -0.74900 -0.72748 -0.70101 -0.69065 -0.67582 -0.66660 -0.65337 -0.62870 -0.60400 -0.58598 -0.55730 -0.54008 -0.53736 -0.52479 -0.50862 -0.49330 -0.48899 -0.47069 -0.46556 -0.46338 -0.45230 -0.44678 -0.44378 -0.43908 -0.43573 -0.43290 -0.43062 -0.42493 -0.41509 -0.40648 -0.40203 -0.39743 -0.39459 -0.38909 -0.38691 -0.37922 -0.36500 -0.35539 -0.34734 -0.34438 -0.33633 -0.32287 -0.31139 -0.30682 -0.28045 -0.26993 -0.26172 -0.25462 -0.24467 -0.06890 -0.05165 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.292646 0.558779 -0.218059 0.293377 0.004414 -0.035729 -0.364302 0.326998 -0.558979 0.283596 -0.620345 -0.565433 0.299654 -0.480301 -0.639838 -0.070268 -0.174993 -0.760605 -0.404112 0.886211 -0.448102 -0.565059 0.147186 0.176728 0.149176 0.140893 0.191523 0.145011 0.140324 0.141171 0.147226 0.154395 0.136474 0.144538 0.168278 0.192525 0.161053 0.178996 0.142064 0.168413 0.145746 0.142696 0.138580 0.144410 0.148338 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N N N N C C C C C C C C C C C C C C C C -0.292646 0.558779 -0.218059 0.293377 0.004414 -0.035729 -0.217117 0.503726 -0.077387 0.283596 -0.193839 -0.127338 0.299654 -0.335763 -0.117982 -0.070268 0.146067 -0.760605 0.052743 1.024790 -0.303692 -0.416720 -0.00000 -1.30269690e+00 -1.07627393e+00 9.63653827e-01 2.68090779e+02 7.11396036e-01 2.32129470e+02 -1.04946559e+01 -4.40638051e+00 1.81120628e+02 -3.7054 -1.7431 0.0004 0.0007 0.0008 1.3424 20.9849 26.6400 46.2019 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9684 26.6302 46.2005 46.7859 56.7232 68.5599 70.5404 80.8704 118.4719 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Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C16H23N5O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4158,-2.695,.3711;-2.1454,-.5627,-.4698;-1.6081,.2478,-1.4195;2.4642,-.7821,-.2787;3.2806,2.7012,-1.1845;2.6171,3.4079,-.271;-3.5937,-.4953,-.2231;-3.9796,.9159,.2795;-4.3418,-.9423,-1.4825;-1.2128,-1.3052,.1757;-5.4708,.9889,.6351;-3.1205,1.3291,1.4826;.0168,-.9419,-.3805;-.3072,.0252,-1.3669;-1.5362,-2.2741,1.2649;1.3164,-1.5459,-.0422;3.7671,-1.4742,-.1628;2.4753,.6309,-.238;4.2909,-1.4973,1.2725;1.7997,1.3702,.7221;3.2137,1.373,-1.1743;1.9017,2.7579,.6486;-3.7906,-1.2083,.5821;-3.7762,1.6104,-.5425;-3.9744,-1.916,-1.8144;-5.4115,-1.0307,-1.2885;-4.1845,-.2248,-2.2899;-5.7154,1.9753,1.0373;-5.7289,.2476,1.4001;-6.114,.8203,-.2306;-3.3964,2.3304,1.8227;-2.0574,1.343,1.2337;-3.2678,.6417,2.3236;.3546,.5484,-2.0398;-2.2112,-3.0574,.9074;-.6209,-2.7542,1.6035;-2.018,-1.7757,2.1113;3.6231,-2.4881,-.533;4.4743,-.971,-.8242;3.5931,-2.0343,1.9168;5.259,-2.0038,1.3117;4.4237,-.4829,1.6589;1.2099,.8904,1.4924;3.7693,.8761,-1.9625;1.3926,3.392,1.3668; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Dimpropyridaz CONF11 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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0.000000 3.684302 2.850370 4.086812 5.333144 8.227793 8.154780 3.123063 4.394161 3.837308 2.145263 5.203044 4.516505 3.331337 4.277832 1.094054 3.953515 6.276267 6.072770 6.696558 5.977046 7.306965 7.127464 2.453424 5.132161 3.438024 4.378465 4.705308 6.133862 4.851763 5.618109 5.592022 4.415120 4.099374 5.317075 0.000000 2.381331 3.380166 4.373192 4.116992 7.263329 7.209000 4.156478 5.148138 5.162539 2.118611 6.202415 4.789120 2.761771 4.080041 1.087604 2.814538 4.900303 4.943351 5.080855 4.862825 6.281314 6.136701 3.671456 5.797429 4.861150 5.855192 5.852805 6.974411 5.928154 6.805468 5.796909 4.357415 4.365326 5.013268 1.762226 0.000000 3.957886 2.854823 4.090124 5.175869 7.679874 7.350474 3.093786 3.801063 4.360093 2.148564 4.663054 3.354180 3.323417 4.274131 1.094043 3.976046 6.223373 5.612605 6.370506 5.138281 6.934085 6.169117 2.408806 4.647512 4.388440 4.860960 5.144850 5.375335 4.286000 5.385211 4.340888 3.240084 2.729589 5.316304 1.769011 1.779654 0.000000 2.394241 6.081713 5.969648 2.078037 5.241253 5.986971 7.493318 8.369542 8.168954 5.028715 9.805805 8.006909 3.926747 4.739148 5.467820 2.539612 1.088896 3.336573 2.165082 4.448258 3.935371 5.646289 7.605516 8.458541 7.726072 9.182541 8.316732 10.468834 9.933824 10.288243 8.834075 7.075795 8.089498 4.708943 6.036388 4.758941 6.270779 0.000000 3.708775 6.641734 6.231806 2.091369 3.878140 4.788556 8.104316 8.731958 8.840727 5.784008 10.240891 8.263960 4.479587 4.914219 6.495259 3.303656 1.091215 2.627858 2.169500 3.876324 2.684409 4.763655 8.386977 8.649435 8.558874 9.896864 8.813607 10.769230 10.513660 10.755101 8.936036 7.228580 8.511670 4.556105 7.214345 5.919005 7.170423 1.763755 0.000000 2.750691 6.386858 6.587198 2.768205 5.669300 5.946155 7.654886 8.290357 8.701208 5.163311 9.640372 7.521526 4.388700 5.498766 5.176101 3.042933 2.160763 3.605012 1.091081 4.029214 4.616173 5.237832 7.548624 8.581236 8.438199 9.610579 9.025593 10.173430 9.611069 10.343440 8.240862 6.618215 7.375465 5.728269 5.979552 4.286512 5.620431 2.491696 3.069242 0.000000 4.016514 7.750843 7.725655 3.439907 5.681727 6.226643 9.110482 9.743803 10.055357 6.607785 11.159875 9.019628 5.609933 6.501830 6.800731 4.193617 2.163384 4.134253 1.093333 4.868115 4.665414 5.863903 9.113684 9.906265 9.748638 11.025727 10.262324 11.676747 11.216491 11.819395 9.693387 8.045917 8.984886 6.465211 7.554927 5.934784 7.324383 2.512640 2.498833 1.772696 0.000000 3.949570 6.905839 6.811225 2.771965 4.419300 4.703895 8.235291 8.629850 9.322766 5.886102 10.055608 7.760747 4.877535 5.638674 6.235681 3.698468 2.175453 2.938544 1.093571 3.346199 3.596623 4.228966 8.316197 8.744442 9.200308 10.281903 9.474186 10.451336 10.182073 10.784717 8.312302 6.746777 7.801577 5.594756 7.156395 5.532606 6.585710 3.076738 2.531129 1.778561 1.769616 0.000000 3.762308 4.149709 4.102852 2.739958 3.838250 3.380410 5.285625 5.329445 6.559829 3.524805 6.736263 4.352640 2.879037 3.350471 4.196094 2.881277 3.856216 2.159356 3.904036 1.082303 3.370393 2.162909 5.498928 5.433269 6.759312 7.434197 6.682017 7.024590 6.969141 7.524163 4.837430 3.308673 4.560991 3.650325 5.256560 4.080143 4.232163 4.619541 4.414452 3.796513 4.980364 3.498823 0.000000 4.872066 6.267485 5.441114 2.699653 2.043356 3.255644 7.688915 8.066812 8.326273 5.843910 9.598928 7.716451 4.459677 4.206683 6.963331 3.945892 2.960237 2.169891 4.046050 3.366112 1.084819 3.721198 8.244414 7.712910 8.232982 9.400880 8.036245 10.008340 10.095402 10.033978 8.233449 6.662119 8.242906 3.431174 7.711951 6.720810 7.557853 3.658227 2.281378 4.852932 4.607971 3.923028 4.299643 0.000000 6.167910 5.615149 5.162729 4.612931 3.248213 2.044989 6.519326 6.014443 7.732314 5.501859 7.308679 4.963590 4.871208 4.658051 6.379061 5.135494 5.626541 3.372129 5.684482 2.160738 3.721596 1.084909 6.974477 5.791026 8.191416 8.538530 7.586622 7.255332 7.784841 8.094045 4.926355 4.014799 5.495317 4.557209 7.402181 6.471890 6.236312 6.569613 5.773460 5.881232 6.638241 4.928196 2.511336 4.802399 0.000000 C16H23N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3569,-2.7906,.1497;-2.1038,-.441,-.5133;-1.5217,.4341,-1.3751;2.4902,-.8693,-.3024;3.4589,2.6481,-.8593;2.8126,3.2905,.1122;-3.5512,-.3375,-.2744;-3.8862,1.0336,.3589;-4.3003,-.6296,-1.578;-1.2105,-1.2804,.0658;-5.3778,1.1339,.7062;-3.0269,1.2928,1.6041;.04,-.9166,-.4414;-.2317,.1536,-1.3325;-1.5871,-2.3354,1.0531;1.3095,-1.6039,-.1513;3.7624,-1.6229,-.2421;2.5581,.5316,-.125;4.266,-1.8059,1.189;1.9005,1.2024,.8959;3.3382,1.3291,-.9783;2.0596,2.5853,.958;-3.7873,-1.116,.4561;-3.6441,1.7949,-.3902;-3.9684,-1.5812,-1.9991;-5.3751,-.6918,-1.4031;-4.1035,.1551,-2.3106;-5.5875,2.0863,1.1998;-5.6756,.3337,1.3936;-6.0158,1.0764,-.1775;-3.2664,2.2673,2.037;-1.9609,1.2864,1.3673;-3.2129,.5343,2.3732;.4596,.7113,-1.9456;-2.2885,-3.0518,.6154;-.6966,-2.8835,1.352;-2.0594,-1.9012,1.9394;3.5824,-2.5896,-.71;4.498,-1.0882,-.8452;3.5387,-2.373,1.7719;5.2122,-2.3536,1.1877;4.4347,-.8398,1.6729;1.2817,.6756,1.6108;3.8834,.8877,-1.8059;1.5672,3.1678,1.7296; 0.4639301 0.1770651 0.1470025 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 622 RedAO= T EigKep= 2.33D-06 NBF= 622 NBsUse= 620 1.00D-06 EigRej= 8.84D-07 NBFU= 620 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 641 641 641 641 641 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -972.813906838266 -972.813906838 1 9.686181577010e+02 -5.981387270116e+03 2.180247354831e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414735670 LenY= 1414320290 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT633.500S 2024-08-22T16:40:54.000 -19.10535 -14.39958 -14.36678 -14.35590 -14.35154 -14.33935 -10.29448 -10.25495 -10.23443 -10.23387 -10.22694 -10.22682 -10.22054 -10.21327 -10.20557 -10.19097 -10.18828 -10.18645 -10.17487 -10.17301 -10.17136 -10.17096 -1.06677 -1.05844 -1.02986 -0.96589 -0.87486 -0.83981 -0.83220 -0.82960 -0.80373 -0.77249 -0.74900 -0.72748 -0.70101 -0.69065 -0.67582 -0.66660 -0.65337 -0.62870 -0.60400 -0.58598 -0.55730 -0.54008 -0.53736 -0.52479 -0.50862 -0.49330 -0.48899 -0.47069 -0.46556 -0.46338 -0.45230 -0.44678 -0.44378 -0.43908 -0.43573 -0.43290 -0.43062 -0.42493 -0.41509 -0.40648 -0.40203 -0.39743 -0.39459 -0.38909 -0.38691 -0.37922 -0.36500 -0.35539 -0.34734 -0.34438 -0.33633 -0.32287 -0.31139 -0.30682 -0.28045 -0.26993 -0.26172 -0.25462 -0.24467 -0.06890 -0.05165 -0.02674 -0.01267 -0.00487 -0.00141 0.00433 0.00775 0.01704 0.01864 0.02669 0.03030 0.03349 0.03931 0.03992 0.04213 0.05088 0.05224 0.05665 0.05892 0.06072 0.06511 0.06760 0.06950 0.07428 0.07570 0.08379 0.08506 0.08683 0.08892 0.09035 0.09566 0.09686 0.10081 0.10099 0.10590 0.10899 0.11003 0.11550 0.11744 0.12447 0.12803 0.13073 0.13447 0.13918 0.14034 0.14453 0.14725 0.14798 0.15128 0.15531 0.15875 0.16057 0.16275 0.16793 0.17141 0.17422 0.17633 0.17928 0.18187 0.18486 0.18529 0.18797 0.19094 0.19483 0.19727 0.19812 0.20243 0.20423 0.20736 0.21336 0.21605 0.21986 0.22112 0.22152 0.22696 0.22858 0.23097 0.23389 0.23594 0.23809 0.23922 0.24187 0.24678 0.24904 0.25087 0.25609 0.25781 0.26031 0.26246 0.26390 0.26910 0.26978 0.27435 0.27662 0.27939 0.28168 0.28377 0.28649 0.29081 0.29249 0.29660 0.29925 0.30149 0.30694 0.30890 0.31366 0.31797 0.32076 0.32389 0.32889 0.33126 0.33551 0.33781 0.34309 0.34438 0.35206 0.35953 0.36267 0.36781 0.37040 0.37771 0.38083 0.38688 0.39113 0.39744 0.40422 0.41141 0.41542 0.42414 0.43061 0.43542 0.44114 0.44977 0.45325 0.46063 0.46298 0.47402 0.48120 0.48836 0.49770 0.50056 0.50783 0.51409 0.51693 0.52324 0.53178 0.53671 0.54384 0.54717 0.55165 0.55723 0.56016 0.56589 0.56966 0.58009 0.58513 0.59288 0.60032 0.60832 0.61322 0.62195 0.63151 0.63218 0.63778 0.64121 0.64746 0.65283 0.65533 0.66010 0.66136 0.66422 0.67545 0.67919 0.68560 0.68755 0.69169 0.69939 0.70049 0.70132 0.70570 0.71006 0.72028 0.72866 0.73112 0.73341 0.73857 0.73987 0.74415 0.74742 0.75459 0.75492 0.75950 0.76480 0.76809 0.77243 0.77738 0.79046 0.79792 0.80410 0.81581 0.82616 0.83613 0.83798 0.84439 0.85337 0.86642 0.87608 0.89505 0.89999 0.90223 0.91073 0.91415 0.91901 0.93325 0.93420 0.94485 0.94767 0.95231 0.95549 0.96367 0.97202 0.97975 0.98756 1.00341 1.00855 1.01915 1.03091 1.03268 1.04935 1.06489 1.06987 1.07225 1.08150 1.09064 1.10503 1.11779 1.12122 1.12241 1.13362 1.13935 1.14314 1.16008 1.17688 1.18258 1.20712 1.21345 1.21994 1.22815 1.24160 1.25464 1.26239 1.27141 1.27532 1.27868 1.29573 1.31453 1.32366 1.33955 1.35592 1.36270 1.38011 1.38598 1.38723 1.40072 1.40703 1.42797 1.44241 1.45248 1.45389 1.46275 1.47147 1.47196 1.48008 1.48825 1.48969 1.50793 1.51131 1.52118 1.53530 1.54655 1.54998 1.55408 1.55736 1.56526 1.56624 1.57334 1.57853 1.58047 1.58882 1.59079 1.59579 1.60345 1.60856 1.61503 1.62076 1.63013 1.63168 1.64410 1.64950 1.65409 1.65762 1.67122 1.67522 1.68263 1.69055 1.69994 1.70987 1.71554 1.71952 1.72427 1.72505 1.74326 1.74797 1.75880 1.76725 1.77081 1.77984 1.78410 1.79266 1.79622 1.80749 1.80771 1.81851 1.82945 1.83459 1.84861 1.85733 1.86677 1.87450 1.89614 1.89702 1.90583 1.93857 1.94530 1.95457 1.96298 1.97124 1.98057 1.99213 2.00751 2.01555 2.02783 2.03431 2.04252 2.04996 2.06260 2.06931 2.07243 2.08345 2.09241 2.10684 2.11669 2.12142 2.13428 2.14651 2.15956 2.16964 2.17177 2.18242 2.19217 2.20687 2.22715 2.24888 2.26098 2.27256 2.27549 2.29227 2.30743 2.31699 2.31994 2.33956 2.35124 2.36756 2.38431 2.39184 2.40217 2.41541 2.42018 2.43901 2.45556 2.46002 2.46716 2.47499 2.47645 2.47789 2.48948 2.49652 2.50242 2.50629 2.52210 2.52425 2.53519 2.53889 2.55244 2.56089 2.57428 2.57516 2.58303 2.58675 2.59303 2.59472 2.60601 2.61133 2.64246 2.65443 2.66564 2.67174 2.67930 2.68423 2.68660 2.69145 2.70677 2.70811 2.71426 2.71860 2.72126 2.73492 2.73637 2.74760 2.75494 2.75792 2.77346 2.78734 2.79278 2.80587 2.81712 2.83357 2.84222 2.84960 2.86174 2.87050 2.87954 2.88925 2.89584 2.90802 2.91732 2.92100 2.93152 2.93452 2.95080 2.96279 2.96617 2.97476 2.98417 2.99145 3.01036 3.03475 3.05475 3.07622 3.08365 3.10788 3.13046 3.13523 3.14872 3.17014 3.22949 3.25918 3.27564 3.28498 3.32737 3.35685 3.36610 3.40195 3.42804 3.45228 3.46912 3.51029 3.52163 3.55993 3.59925 3.61139 3.66624 3.72065 3.74071 3.76288 3.77364 3.77832 3.78737 3.80360 3.81183 3.81331 3.82256 3.82601 3.82858 3.84288 3.84570 3.86283 3.87753 3.93789 3.94608 3.96305 3.98225 4.00794 4.01582 4.03282 4.06093 4.11091 4.12513 4.22003 4.26153 4.26778 4.28905 4.28969 4.34617 4.38963 4.57956 4.60326 4.65887 4.88511 5.01402 5.07892 5.12764 5.27393 5.45382 5.55463 5.79602 23.70448 23.75346 23.81968 23.84292 23.87116 23.90837 23.94693 23.95998 23.96696 23.98222 23.99039 23.99099 24.00969 24.02445 24.09683 24.10951 35.53418 35.54837 35.57890 35.60619 35.60805 50.04632 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.292647 0.558780 -0.218059 0.293377 0.004414 -0.035729 -0.364302 0.326998 -0.558979 0.283596 -0.620345 -0.565433 0.299653 -0.480301 -0.639838 -0.070267 -0.174993 -0.760605 -0.404112 0.886210 -0.448102 -0.565059 0.147186 0.176728 0.149176 0.140893 0.191523 0.145011 0.140324 0.141171 0.147226 0.154395 0.136474 0.144538 0.168278 0.192525 0.161053 0.178996 0.142064 0.168413 0.145746 0.142696 0.138580 0.144410 0.148338 -0.00000 -3.3111 -2.7356 2.4494 4.9443 -123.2525 -157.0894 -132.3782 -11.2806 -1.7568 5.5870 14.3208 -19.5161 5.1952 -11.2806 -1.7568 5.5870 -41.5107 -51.0338 4.5893 -78.8218 -79.8405 0.7017 7.2617 -4.7492 19.2276 13.0079 -7207.2919 -2723.9860 -909.7470 -297.8455 23.9113 -225.5237 59.5902 -11.3405 6.4135 -1810.1735 -1386.3895 -536.2629 51.1904 31.8993 -7.3638 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS14 ALCAMI 2024-08-22T00:00:00.000 0 Wavefunction Dimpropyridaz CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-972.8139068 RMSD=5.522e-09 Dipole=-1.2479905,-1.0298375,1.0797951 Quadrupole=11.2730602,-14.1827065,2.9096464,-7.3904561,-0.8338089,5.919734 PG=C01 [X(C16H23N5O1)] 0 1.4158131834 -2.6949969823 0.3710909162 0 -2.1454034265 -0.5626642095 -0.469829275 0 -1.6081061736 0.2477738563 -1.4194872042 0 2.4641511235 -0.7821273395 -0.2787319361 0 3.2805740319 2.701200045 -1.184495265 0 2.6170703312 3.4079079582 -0.2709670976 0 -3.5936909108 -0.4952846591 -0.2230701065 0 -3.9796052624 0.915937168 0.2795414801 0 -4.3418408038 -0.9423056547 -1.4825416316 0 -1.2128306607 -1.3052061846 0.1757078993 0 -5.4708222902 0.9889011011 0.6350622768 0 -3.120532286 1.3290904323 1.4826175053 0 0.0168196821 -0.9419318427 -0.3805181702 0 -0.3071873078 0.0252175237 -1.3668751919 0 -1.5362151655 -2.2740827163 1.2649166649 0 1.3164144422 -1.5458717483 -0.0421676447 0 3.7670975015 -1.4742419505 -0.1628021113 0 2.4753071084 0.6309008674 -0.2380128509 0 4.2908584705 -1.4972662935 1.2725395142 0 1.7996782585 1.3702351094 0.7220886616 0 3.2137442404 1.3730090393 -1.1743325843 0 1.9016961634 2.7579491475 0.6485904803 0 -3.7905524289 -1.2082965027 0.5820670783 0 -3.7761618624 1.610354165 -0.5425419983 0 -3.9744280091 -1.9159531441 -1.8144063193 0 -5.4114974698 -1.030726472 -1.2884499196 0 -4.1844892777 -0.2248215929 -2.2899042321 0 -5.7154407265 1.9752856407 1.0372941493 0 -5.7288796902 0.2475793112 1.4001166061 0 -6.1139575959 0.8203276933 -0.2306039758 0 -3.3963693288 2.3304142498 1.8227304641 0 -2.0574121784 1.3429926554 1.2336558204 0 -3.2677794821 0.6416803084 2.3235543778 0 0.3546362274 0.5484442442 -2.0398012525 0 -2.2111903113 -3.0573690458 0.9073894945 0 -0.6209351233 -2.7541764347 1.6035231699 0 -2.0180450707 -1.7757093745 2.1113170902 0 3.6231239086 -2.4881092103 -0.5329912098 0 4.4742895816 -0.971016492 -0.8241589017 0 3.5930646353 -2.034303 1.9168471017 0 5.2589823028 -2.0038056952 1.3116711263 0 4.423658948 -0.482891773 1.6589408325 0 1.2099353435 0.8904266033 1.4923912907 0 3.7692599211 0.8760621152 -1.962544338 0 1.3926022764 3.3919616146 1.3668379579 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C16H23N5O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4158,-2.695,.3711;-2.1454,-.5627,-.4698;-1.6081,.2478,-1.4195;2.4642,-.7821,-.2787;3.2806,2.7012,-1.1845;2.6171,3.4079,-.271;-3.5937,-.4953,-.2231;-3.9796,.9159,.2795;-4.3418,-.9423,-1.4825;-1.2128,-1.3052,.1757;-5.4708,.9889,.6351;-3.1205,1.3291,1.4826;.0168,-.9419,-.3805;-.3072,.0252,-1.3669;-1.5362,-2.2741,1.2649;1.3164,-1.5459,-.0422;3.7671,-1.4742,-.1628;2.4753,.6309,-.238;4.2909,-1.4973,1.2725;1.7997,1.3702,.7221;3.2137,1.373,-1.1743;1.9017,2.7579,.6486;-3.7906,-1.2083,.5821;-3.7762,1.6104,-.5425;-3.9744,-1.916,-1.8144;-5.4115,-1.0307,-1.2885;-4.1845,-.2248,-2.2899;-5.7154,1.9753,1.0373;-5.7289,.2476,1.4001;-6.114,.8203,-.2306;-3.3964,2.3304,1.8227;-2.0574,1.343,1.2337;-3.2678,.6417,2.3236;.3546,.5484,-2.0398;-2.2112,-3.0574,.9074;-.6209,-2.7542,1.6035;-2.018,-1.7757,2.1113;3.6231,-2.4881,-.533;4.4743,-.971,-.8242;3.5931,-2.0343,1.9168;5.259,-2.0038,1.3117;4.4237,-.4829,1.6589;1.2099,.8904,1.4924;3.7693,.8761,-1.9625;1.3926,3.392,1.3668; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Dimpropyridaz CONF11 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 644 A 622 A 622 976 644 81 81 1859.7586718833 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508211379 0.000000 4.235121 0.000000 4.583684 1.359172 0.000000 2.276039 4.618731 4.352620 0.000000 5.917442 6.372189 5.474826 3.690599 0.000000 6.253056 6.203720 5.399784 4.192832 1.331994 0.000000 5.503353 1.470703 2.434358 6.064885 7.641817 7.335582 0.000000 6.492901 2.472269 2.992850 6.687084 7.618449 7.073126 1.546963 0.000000 6.297496 2.448275 2.982209 6.913490 8.453708 8.295705 1.531608 2.586352 0.000000 2.979843 1.355647 2.261114 3.741700 6.171882 6.089426 2.546270 3.549549 3.559802 0.000000 7.814508 3.832304 4.437456 8.181404 9.101082 8.490376 2.542208 1.534747 3.080325 4.858439 0.000000 6.164998 2.888193 3.446577 6.224812 7.068970 6.349537 2.541967 1.534957 3.929759 3.505261 2.521496 0.000000 2.365446 2.197050 2.266107 2.454655 4.956902 5.068965 3.641438 4.456318 4.495818 1.397639 5.905399 4.297883 0.000000 3.659074 2.128223 1.320867 3.084830 4.479529 4.603791 3.518568 4.121980 4.150652 2.229300 5.621349 4.211247 1.418893 0.000000 3.112967 2.511853 3.683877 4.540012 7.345374 7.203731 3.100231 4.137311 4.146528 1.493210 5.150234 3.942120 2.625643 3.704540 0.000000 1.225215 3.624055 3.696890 1.398774 4.816685 5.126791 5.024499 5.849088 5.869823 2.549994 7.276695 5.502443 1.472471 2.619018 3.221220 0.000000 2.702559 5.990234 5.782509 1.479909 4.326070 5.016936 7.425846 8.119115 8.232834 4.994281 9.593895 7.616136 3.794119 4.505327 5.550068 2.454696 0.000000 3.543322 4.778002 4.268130 1.413659 2.414627 2.780818 6.172621 6.481898 7.106148 4.185933 8.001962 5.895885 2.922032 3.063243 5.175909 2.473808 2.471033 0.000000 3.242384 6.733112 6.714906 2.500945 4.968381 5.407838 8.087455 8.672380 9.078654 5.615204 10.093454 7.934805 4.616103 5.516021 5.878630 3.252404 1.528091 3.179165 0.000000 4.098373 4.551971 4.178428 2.464920 2.756734 2.409647 5.784628 5.813979 6.922896 4.065923 7.281014 4.978812 3.120968 3.257564 4.970302 3.053082 3.569989 1.387402 3.838169 0.000000 4.708457 5.741395 4.957469 2.451245 1.329910 2.304973 7.122963 7.353023 7.908384 5.346963 8.879366 6.869088 4.026092 3.774993 6.466323 3.660809 3.071845 1.404531 3.922479 2.365587 0.000000 5.481579 5.353163 4.785043 3.702489 2.294500 1.334089 6.445355 6.174051 7.564084 5.141316 7.581803 5.287723 4.277960 4.050814 6.125393 4.398020 4.695692 2.374748 4.919783 1.393399 2.638670 0.000000 5.418582 2.056658 3.299914 6.328026 8.270776 7.943213 1.093337 2.153980 2.153434 2.611354 2.766549 2.774572 3.936191 4.177770 2.585386 5.156039 7.598923 6.581502 8.116000 6.157849 7.668654 6.938099 0.000000 6.806422 2.717843 2.706681 6.688428 7.169349 6.646681 2.137539 1.095183 2.778428 3.948043 2.155187 2.147145 4.574617 3.902047 4.834575 6.012193 8.158413 6.335056 8.833382 5.722494 7.022413 5.913869 3.034756 0.000000 5.868391 2.642841 3.230659 6.715591 8.622641 8.612407 2.166936 3.521966 1.092298 3.458321 4.083781 4.704233 4.351415 4.173378 3.944030 5.592030 7.928059 7.111298 8.832864 7.111480 7.930749 7.901933 2.505528 3.753904 0.000000 7.220529 3.399499 4.014663 7.944002 9.459925 9.230095 2.173972 2.880696 1.090713 4.455098 2.789680 4.300706 5.504439 5.212979 4.804522 6.861734 9.257991 8.128106 10.045498 7.861802 8.954650 8.461028 2.481497 3.194684 1.767887 0.000000 6.674283 2.754030 2.760203 6.968488 8.093868 7.970825 2.166563 2.818751 1.091502 4.009642 3.418070 4.216464 4.670225 3.993491 4.883603 6.087482 8.325464 7.021069 9.281252 6.886695 7.650583 7.387376 3.061148 2.566686 1.769223 1.777060 0.000000 8.550447 4.632254 5.088248 8.731608 9.294707 8.555390 3.491999 2.170146 4.092516 5.637150 1.092970 2.710983 6.586286 6.231533 5.964467 7.937933 10.161595 8.397745 10.594337 7.546022 9.218697 7.667100 3.748016 2.527817 5.128846 3.812817 4.272532 0.000000 7.795145 4.122438 4.993089 8.426422 9.688691 9.079377 2.783094 2.182281 3.413125 4.930012 1.096111 2.824880 6.131774 6.091013 4.894435 7.411668 9.776552 8.374908 10.171328 7.641941 9.373628 8.067988 2.558494 3.073139 4.253485 2.993858 4.027972 1.765443 0.000000 8.331686 4.209432 4.695099 8.726633 9.628334 9.106484 2.842998 2.196554 2.795465 5.357614 1.091521 3.486339 6.380789 5.970083 5.724306 7.800310 10.144205 8.591356 10.765263 7.989722 9.391597 8.293254 3.189665 2.487315 3.817493 2.244747 3.009303 1.760769 1.770756 0.000000 7.107680 3.897518 4.248206 6.960586 7.332289 6.458020 3.494111 2.173095 4.746518 4.549534 2.741089 1.092892 5.216552 5.003055 4.997271 6.380734 8.350629 6.450705 8.605075 5.397432 7.320698 5.443426 3.770557 2.501448 5.620903 5.003744 4.905520 2.474089 3.155536 3.725833 0.000000 5.395616 2.557564 2.905262 5.219960 6.015503 5.327152 2.803831 2.188044 4.221248 2.974143 3.483542 1.091970 3.482654 3.400379 3.654567 4.621252 6.619050 4.818550 6.954791 3.890963 5.795205 4.244872 3.152367 2.486053 4.856579 4.821353 4.404313 3.717462 3.835012 4.344283 1.764884 0.000000 6.073020 3.242401 4.113397 6.454003 7.709019 7.001072 2.807882 2.181720 4.260163 3.553368 2.797314 1.096079 4.539651 4.771206 3.552563 5.603290 7.755552 6.288465 7.925448 5.364197 7.401365 5.831602 2.593932 3.067783 4.915644 4.520956 4.782801 3.069856 2.658019 3.828364 1.766121 1.773332 0.000000 4.178326 3.154294 2.080276 3.053169 3.731892 4.052643 4.469806 4.929508 4.958807 3.286556 6.425330 5.009355 2.255784 1.079169 4.739529 3.049872 4.388539 2.783969 5.536278 3.223588 3.098942 3.808248 5.209887 4.520280 4.986467 6.025496 4.611307 6.953433 6.995193 6.722337 5.671385 4.143043 5.671813 0.000000 3.684302 2.850370 4.086812 5.333144 8.227793 8.154780 3.123063 4.394161 3.837308 2.145263 5.203044 4.516505 3.331337 4.277832 1.094054 3.953515 6.276267 6.072770 6.696558 5.977046 7.306965 7.127464 2.453424 5.132161 3.438024 4.378465 4.705308 6.133862 4.851763 5.618109 5.592022 4.415120 4.099374 5.317075 0.000000 2.381331 3.380166 4.373192 4.116992 7.263329 7.209000 4.156478 5.148138 5.162539 2.118611 6.202415 4.789120 2.761771 4.080041 1.087604 2.814538 4.900303 4.943351 5.080855 4.862825 6.281314 6.136701 3.671456 5.797429 4.861150 5.855192 5.852805 6.974411 5.928154 6.805468 5.796909 4.357415 4.365326 5.013268 1.762226 0.000000 3.957886 2.854823 4.090124 5.175869 7.679874 7.350474 3.093786 3.801063 4.360093 2.148564 4.663054 3.354180 3.323417 4.274131 1.094043 3.976046 6.223373 5.612605 6.370506 5.138281 6.934085 6.169117 2.408806 4.647512 4.388440 4.860960 5.144850 5.375335 4.286000 5.385211 4.340888 3.240084 2.729589 5.316304 1.769011 1.779654 0.000000 2.394241 6.081713 5.969648 2.078037 5.241253 5.986971 7.493318 8.369542 8.168954 5.028715 9.805805 8.006909 3.926747 4.739148 5.467820 2.539612 1.088896 3.336573 2.165082 4.448258 3.935371 5.646289 7.605516 8.458541 7.726072 9.182541 8.316732 10.468834 9.933824 10.288243 8.834075 7.075795 8.089498 4.708943 6.036388 4.758941 6.270779 0.000000 3.708775 6.641734 6.231806 2.091369 3.878140 4.788556 8.104316 8.731958 8.840727 5.784008 10.240891 8.263960 4.479587 4.914219 6.495259 3.303656 1.091215 2.627858 2.169500 3.876324 2.684409 4.763655 8.386977 8.649435 8.558874 9.896864 8.813607 10.769230 10.513660 10.755101 8.936036 7.228580 8.511670 4.556105 7.214345 5.919005 7.170423 1.763755 0.000000 2.750691 6.386858 6.587198 2.768205 5.669300 5.946155 7.654886 8.290357 8.701208 5.163311 9.640372 7.521526 4.388700 5.498766 5.176101 3.042933 2.160763 3.605012 1.091081 4.029214 4.616173 5.237832 7.548624 8.581236 8.438199 9.610579 9.025593 10.173430 9.611069 10.343440 8.240862 6.618215 7.375465 5.728269 5.979552 4.286512 5.620431 2.491696 3.069242 0.000000 4.016514 7.750843 7.725655 3.439907 5.681727 6.226643 9.110482 9.743803 10.055357 6.607785 11.159875 9.019628 5.609933 6.501830 6.800731 4.193617 2.163384 4.134253 1.093333 4.868115 4.665414 5.863903 9.113684 9.906265 9.748638 11.025727 10.262324 11.676747 11.216491 11.819395 9.693387 8.045917 8.984886 6.465211 7.554927 5.934784 7.324383 2.512640 2.498833 1.772696 0.000000 3.949570 6.905839 6.811225 2.771965 4.419300 4.703895 8.235291 8.629850 9.322766 5.886102 10.055608 7.760747 4.877535 5.638674 6.235681 3.698468 2.175453 2.938544 1.093571 3.346199 3.596623 4.228966 8.316197 8.744442 9.200308 10.281903 9.474186 10.451336 10.182073 10.784717 8.312302 6.746777 7.801577 5.594756 7.156395 5.532606 6.585710 3.076738 2.531129 1.778561 1.769616 0.000000 3.762308 4.149709 4.102852 2.739958 3.838250 3.380410 5.285625 5.329445 6.559829 3.524805 6.736263 4.352640 2.879037 3.350471 4.196094 2.881277 3.856216 2.159356 3.904036 1.082303 3.370393 2.162909 5.498928 5.433269 6.759312 7.434197 6.682017 7.024590 6.969141 7.524163 4.837430 3.308673 4.560991 3.650325 5.256560 4.080143 4.232163 4.619541 4.414452 3.796513 4.980364 3.498823 0.000000 4.872066 6.267485 5.441114 2.699653 2.043356 3.255644 7.688915 8.066812 8.326273 5.843910 9.598928 7.716451 4.459677 4.206683 6.963331 3.945892 2.960237 2.169891 4.046050 3.366112 1.084819 3.721198 8.244414 7.712910 8.232982 9.400880 8.036245 10.008340 10.095402 10.033978 8.233449 6.662119 8.242906 3.431174 7.711951 6.720810 7.557853 3.658227 2.281378 4.852932 4.607971 3.923028 4.299643 0.000000 6.167910 5.615149 5.162729 4.612931 3.248213 2.044989 6.519326 6.014443 7.732314 5.501859 7.308679 4.963590 4.871208 4.658051 6.379061 5.135494 5.626541 3.372129 5.684482 2.160738 3.721596 1.084909 6.974477 5.791026 8.191416 8.538530 7.586622 7.255332 7.784841 8.094045 4.926355 4.014799 5.495317 4.557209 7.402181 6.471890 6.236312 6.569613 5.773460 5.881232 6.638241 4.928196 2.511336 4.802399 0.000000 C16H23N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3569,-2.7906,.1497;-2.1038,-.441,-.5133;-1.5217,.4341,-1.3751;2.4902,-.8693,-.3024;3.4589,2.6481,-.8593;2.8126,3.2905,.1122;-3.5512,-.3375,-.2744;-3.8862,1.0336,.3589;-4.3003,-.6296,-1.578;-1.2105,-1.2804,.0658;-5.3778,1.1339,.7062;-3.0269,1.2928,1.6041;.04,-.9166,-.4414;-.2317,.1536,-1.3325;-1.5871,-2.3354,1.0531;1.3095,-1.6039,-.1513;3.7624,-1.6229,-.2421;2.5581,.5316,-.125;4.266,-1.8059,1.189;1.9005,1.2024,.8959;3.3382,1.3291,-.9783;2.0596,2.5853,.958;-3.7873,-1.116,.4561;-3.6441,1.7949,-.3902;-3.9684,-1.5812,-1.9991;-5.3751,-.6918,-1.4031;-4.1035,.1551,-2.3106;-5.5875,2.0863,1.1998;-5.6756,.3337,1.3936;-6.0158,1.0764,-.1775;-3.2664,2.2673,2.037;-1.9609,1.2864,1.3673;-3.2129,.5343,2.3732;.4596,.7113,-1.9456;-2.2885,-3.0518,.6154;-.6966,-2.8835,1.352;-2.0594,-1.9012,1.9394;3.5824,-2.5896,-.71;4.498,-1.0882,-.8452;3.5387,-2.373,1.7719;5.2122,-2.3536,1.1877;4.4347,-.8398,1.6729;1.2817,.6756,1.6108;3.8834,.8877,-1.8059;1.5672,3.1678,1.7296; 0.4639301 0.1770651 0.1470025 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 622 RedAO= T EigKep= 2.33D-06 NBF= 622 NBsUse= 620 1.00D-06 EigRej= 8.84D-07 NBFU= 620 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 641 641 641 641 641 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -972.813906838266 -972.813906838 1 9.686181577010e+02 -5.981387270116e+03 2.180247354831e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414735670 LenY= 1414320290 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.5826 346.07 0.0036 0.000 80 82 0.14396 81 82 0.67522 -972.682249250 2 Singlet-A 4.0196 308.45 0.0032 0.000 80 83 0.14270 81 83 0.66903 81 84 -0.11048 3 Singlet-A 4.3035 288.10 0.0740 0.000 79 82 0.11426 80 82 0.66857 81 82 -0.15781 4 Singlet-A 4.4617 277.89 0.0249 0.000 77 82 0.22369 77 84 0.11912 78 82 -0.24006 79 82 0.57376 80 82 -0.11734 5 Singlet-A 4.7217 262.58 0.0169 0.000 78 82 0.48806 79 82 0.30983 79 83 0.12458 80 83 0.32940 6 Singlet-A 4.7651 260.19 0.0416 0.000 77 82 0.27166 78 82 -0.18759 78 83 -0.14977 79 82 -0.18078 79 83 0.33944 80 83 0.38944 80 84 -0.10516 81 83 -0.13661 7 Singlet-A 4.8965 253.21 0.0636 0.000 77 82 0.31238 77 84 0.13077 78 82 0.37920 79 83 0.17877 80 83 -0.34962 80 84 -0.14908 8 Singlet-A 5.0530 245.37 0.0123 0.000 77 82 -0.29533 78 82 -0.10991 78 83 -0.10257 79 83 0.52278 80 83 -0.26631 80 84 0.10512 9 Singlet-A 5.2520 236.07 0.0318 0.000 77 82 0.23190 78 83 0.36605 79 83 0.12330 81 84 0.50991 10 Singlet-A 5.2888 234.43 0.0467 0.000 78 83 0.54976 79 83 0.14835 81 84 -0.38999 PT38800S 2024-08-22T18:03:17.000 -19.10535 -14.39958 -14.36678 -14.35590 -14.35154 -14.33935 -10.29448 -10.25495 -10.23443 -10.23387 -10.22694 -10.22682 -10.22054 -10.21327 -10.20557 -10.19097 -10.18828 -10.18645 -10.17487 -10.17301 -10.17136 -10.17096 -1.06677 -1.05844 -1.02986 -0.96589 -0.87486 -0.83981 -0.83220 -0.82960 -0.80373 -0.77249 -0.74900 -0.72748 -0.70101 -0.69065 -0.67582 -0.66660 -0.65337 -0.62870 -0.60400 -0.58598 -0.55730 -0.54008 -0.53736 -0.52479 -0.50862 -0.49330 -0.48899 -0.47069 -0.46556 -0.46338 -0.45230 -0.44678 -0.44378 -0.43908 -0.43573 -0.43290 -0.43062 -0.42493 -0.41509 -0.40648 -0.40203 -0.39743 -0.39459 -0.38909 -0.38691 -0.37922 -0.36500 -0.35539 -0.34734 -0.34438 -0.33633 -0.32287 -0.31139 -0.30682 -0.28045 -0.26993 -0.26172 -0.25462 -0.24467 -0.06890 -0.05165 -0.02674 -0.01267 -0.00487 -0.00141 0.00433 0.00775 0.01704 0.01864 0.02669 0.03030 0.03349 0.03931 0.03992 0.04213 0.05088 0.05224 0.05665 0.05892 0.06072 0.06511 0.06760 0.06950 0.07428 0.07570 0.08379 0.08506 0.08683 0.08892 0.09035 0.09566 0.09686 0.10081 0.10099 0.10590 0.10899 0.11003 0.11550 0.11744 0.12447 0.12803 0.13073 0.13447 0.13918 0.14034 0.14453 0.14725 0.14798 0.15128 0.15531 0.15875 0.16057 0.16275 0.16793 0.17141 0.17422 0.17633 0.17928 0.18187 0.18486 0.18529 0.18797 0.19094 0.19483 0.19727 0.19812 0.20243 0.20423 0.20736 0.21336 0.21605 0.21986 0.22112 0.22152 0.22696 0.22858 0.23097 0.23389 0.23594 0.23809 0.23922 0.24187 0.24678 0.24904 0.25087 0.25609 0.25781 0.26031 0.26246 0.26390 0.26910 0.26978 0.27435 0.27662 0.27939 0.28168 0.28377 0.28649 0.29081 0.29249 0.29660 0.29925 0.30149 0.30694 0.30890 0.31366 0.31797 0.32076 0.32389 0.32889 0.33126 0.33551 0.33781 0.34309 0.34438 0.35206 0.35953 0.36267 0.36781 0.37040 0.37771 0.38083 0.38688 0.39113 0.39744 0.40422 0.41141 0.41542 0.42414 0.43061 0.43542 0.44114 0.44977 0.45325 0.46063 0.46298 0.47402 0.48120 0.48836 0.49770 0.50056 0.50783 0.51409 0.51693 0.52324 0.53178 0.53671 0.54384 0.54717 0.55165 0.55723 0.56016 0.56589 0.56966 0.58009 0.58513 0.59288 0.60032 0.60832 0.61322 0.62195 0.63151 0.63218 0.63778 0.64121 0.64746 0.65283 0.65533 0.66010 0.66136 0.66422 0.67545 0.67919 0.68560 0.68755 0.69169 0.69939 0.70049 0.70132 0.70570 0.71006 0.72028 0.72866 0.73112 0.73341 0.73857 0.73987 0.74415 0.74742 0.75459 0.75492 0.75950 0.76480 0.76809 0.77243 0.77738 0.79046 0.79792 0.80410 0.81581 0.82616 0.83613 0.83798 0.84439 0.85337 0.86642 0.87608 0.89505 0.89999 0.90223 0.91073 0.91415 0.91901 0.93325 0.93420 0.94485 0.94767 0.95231 0.95549 0.96367 0.97202 0.97975 0.98756 1.00341 1.00855 1.01915 1.03091 1.03268 1.04935 1.06489 1.06987 1.07225 1.08150 1.09064 1.10503 1.11779 1.12122 1.12241 1.13362 1.13935 1.14314 1.16008 1.17688 1.18258 1.20712 1.21345 1.21994 1.22815 1.24160 1.25464 1.26239 1.27141 1.27532 1.27868 1.29573 1.31453 1.32366 1.33955 1.35592 1.36270 1.38011 1.38598 1.38723 1.40072 1.40703 1.42797 1.44241 1.45248 1.45389 1.46275 1.47147 1.47196 1.48008 1.48825 1.48969 1.50793 1.51131 1.52118 1.53530 1.54655 1.54998 1.55408 1.55736 1.56526 1.56624 1.57334 1.57853 1.58047 1.58882 1.59079 1.59579 1.60345 1.60856 1.61503 1.62076 1.63013 1.63168 1.64410 1.64950 1.65409 1.65762 1.67122 1.67522 1.68263 1.69055 1.69994 1.70987 1.71554 1.71952 1.72427 1.72505 1.74326 1.74797 1.75880 1.76725 1.77081 1.77984 1.78410 1.79266 1.79622 1.80749 1.80771 1.81851 1.82945 1.83459 1.84861 1.85733 1.86677 1.87450 1.89614 1.89702 1.90583 1.93857 1.94530 1.95457 1.96298 1.97124 1.98057 1.99213 2.00751 2.01555 2.02783 2.03431 2.04252 2.04996 2.06260 2.06931 2.07243 2.08345 2.09241 2.10684 2.11669 2.12142 2.13428 2.14651 2.15956 2.16964 2.17177 2.18242 2.19217 2.20687 2.22715 2.24888 2.26098 2.27256 2.27549 2.29227 2.30743 2.31699 2.31994 2.33956 2.35124 2.36756 2.38431 2.39184 2.40217 2.41541 2.42018 2.43901 2.45556 2.46002 2.46716 2.47499 2.47645 2.47789 2.48948 2.49652 2.50242 2.50629 2.52210 2.52425 2.53519 2.53889 2.55244 2.56089 2.57428 2.57516 2.58303 2.58675 2.59303 2.59472 2.60601 2.61133 2.64246 2.65443 2.66564 2.67174 2.67930 2.68423 2.68660 2.69145 2.70677 2.70811 2.71426 2.71860 2.72126 2.73492 2.73637 2.74760 2.75494 2.75792 2.77346 2.78734 2.79278 2.80587 2.81712 2.83357 2.84222 2.84960 2.86174 2.87050 2.87954 2.88925 2.89584 2.90802 2.91732 2.92100 2.93152 2.93452 2.95080 2.96279 2.96617 2.97476 2.98417 2.99145 3.01036 3.03475 3.05475 3.07622 3.08365 3.10788 3.13046 3.13523 3.14872 3.17014 3.22949 3.25918 3.27564 3.28498 3.32737 3.35685 3.36610 3.40195 3.42804 3.45228 3.46912 3.51029 3.52163 3.55993 3.59925 3.61139 3.66624 3.72065 3.74071 3.76288 3.77364 3.77832 3.78737 3.80360 3.81183 3.81331 3.82256 3.82601 3.82858 3.84288 3.84570 3.86283 3.87753 3.93789 3.94608 3.96305 3.98225 4.00794 4.01582 4.03282 4.06093 4.11091 4.12513 4.22003 4.26153 4.26778 4.28905 4.28969 4.34617 4.38963 4.57956 4.60326 4.65887 4.88511 5.01402 5.07892 5.12764 5.27393 5.45382 5.55463 5.79602 23.70448 23.75346 23.81968 23.84292 23.87116 23.90837 23.94693 23.95998 23.96696 23.98222 23.99039 23.99099 24.00969 24.02445 24.09683 24.10951 35.53418 35.54837 35.57890 35.60619 35.60805 50.04632 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.292647 0.558780 -0.218059 0.293377 0.004414 -0.035729 -0.364302 0.326998 -0.558979 0.283596 -0.620345 -0.565433 0.299653 -0.480301 -0.639838 -0.070267 -0.174993 -0.760605 -0.404112 0.886210 -0.448102 -0.565059 0.147186 0.176728 0.149176 0.140893 0.191523 0.145011 0.140324 0.141171 0.147226 0.154395 0.136474 0.144538 0.168278 0.192525 0.161053 0.178996 0.142064 0.168413 0.145746 0.142696 0.138580 0.144410 0.148338 -0.00000 -3.3111 -2.7356 2.4494 4.9443 -123.2525 -157.0894 -132.3782 -11.2806 -1.7568 5.5870 14.3208 -19.5161 5.1952 -11.2806 -1.7568 5.5870 -41.5107 -51.0338 4.5893 -78.8218 -79.8405 0.7017 7.2617 -4.7492 19.2276 13.0079 -7207.2919 -2723.9860 -909.7470 -297.8455 23.9113 -225.5237 59.5902 -11.3405 6.4135 -1810.1735 -1386.3895 -536.2629 51.1904 31.8993 -7.3638 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS14 ALCAMI 2024-08-22T00:00:00.000 0 Electronic spectrum Dimpropyridaz CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-972.8139068 RMSD=5.348e-09 PG=C01 [X(C16H23N5O1)] 0 1.4158131834 -2.6949969823 0.3710909162 0 -2.1454034265 -0.5626642095 -0.469829275 0 -1.6081061736 0.2477738563 -1.4194872042 0 2.4641511235 -0.7821273395 -0.2787319361 0 3.2805740319 2.701200045 -1.184495265 0 2.6170703312 3.4079079582 -0.2709670976 0 -3.5936909108 -0.4952846591 -0.2230701065 0 -3.9796052624 0.915937168 0.2795414801 0 -4.3418408038 -0.9423056547 -1.4825416316 0 -1.2128306607 -1.3052061846 0.1757078993 0 -5.4708222902 0.9889011011 0.6350622768 0 -3.120532286 1.3290904323 1.4826175053 0 0.0168196821 -0.9419318427 -0.3805181702 0 -0.3071873078 0.0252175237 -1.3668751919 0 -1.5362151655 -2.2740827163 1.2649166649 0 1.3164144422 -1.5458717483 -0.0421676447 0 3.7670975015 -1.4742419505 -0.1628021113 0 2.4753071084 0.6309008674 -0.2380128509 0 4.2908584705 -1.4972662935 1.2725395142 0 1.7996782585 1.3702351094 0.7220886616 0 3.2137442404 1.3730090393 -1.1743325843 0 1.9016961634 2.7579491475 0.6485904803 0 -3.7905524289 -1.2082965027 0.5820670783 0 -3.7761618624 1.610354165 -0.5425419983 0 -3.9744280091 -1.9159531441 -1.8144063193 0 -5.4114974698 -1.030726472 -1.2884499196 0 -4.1844892777 -0.2248215929 -2.2899042321 0 -5.7154407265 1.9752856407 1.0372941493 0 -5.7288796902 0.2475793112 1.4001166061 0 -6.1139575959 0.8203276933 -0.2306039758 0 -3.3963693288 2.3304142498 1.8227304641 0 -2.0574121784 1.3429926554 1.2336558204 0 -3.2677794821 0.6416803084 2.3235543778 0 0.3546362274 0.5484442442 -2.0398012525 0 -2.2111903113 -3.0573690458 0.9073894945 0 -0.6209351233 -2.7541764347 1.6035231699 0 -2.0180450707 -1.7757093745 2.1113170902 0 3.6231239086 -2.4881092103 -0.5329912098 0 4.4742895816 -0.971016492 -0.8241589017 0 3.5930646353 -2.034303 1.9168471017 0 5.2589823028 -2.0038056952 1.3116711263 0 4.423658948 -0.482891773 1.6589408325 0 1.2099353435 0.8904266033 1.4923912907 0 3.7692599211 0.8760621152 -1.962544338 0 1.3926022764 3.3919616146 1.3668379579 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C16H23N5O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4158,-2.695,.3711;-2.1454,-.5627,-.4698;-1.6081,.2478,-1.4195;2.4642,-.7821,-.2787;3.2806,2.7012,-1.1845;2.6171,3.4079,-.271;-3.5937,-.4953,-.2231;-3.9796,.9159,.2795;-4.3418,-.9423,-1.4825;-1.2128,-1.3052,.1757;-5.4708,.9889,.6351;-3.1205,1.3291,1.4826;.0168,-.9419,-.3805;-.3072,.0252,-1.3669;-1.5362,-2.2741,1.2649;1.3164,-1.5459,-.0422;3.7671,-1.4742,-.1628;2.4753,.6309,-.238;4.2909,-1.4973,1.2725;1.7997,1.3702,.7221;3.2137,1.373,-1.1743;1.9017,2.7579,.6486;-3.7906,-1.2083,.5821;-3.7762,1.6104,-.5425;-3.9744,-1.916,-1.8144;-5.4115,-1.0307,-1.2885;-4.1845,-.2248,-2.2899;-5.7154,1.9753,1.0373;-5.7289,.2476,1.4001;-6.114,.8203,-.2306;-3.3964,2.3304,1.8227;-2.0574,1.343,1.2337;-3.2678,.6417,2.3236;.3546,.5484,-2.0398;-2.2112,-3.0574,.9074;-.6209,-2.7542,1.6035;-2.018,-1.7757,2.1113;3.6231,-2.4881,-.533;4.4743,-.971,-.8242;3.5931,-2.0343,1.9168;5.259,-2.0038,1.3117;4.4237,-.4829,1.6589;1.2099,.8904,1.4924;3.7693,.8761,-1.9625;1.3926,3.392,1.3668; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Dimpropyridaz CONF11 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1197 A 1065 A 1065 1529 1197 81 81 1859.7586718833 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508211379 0.000000 4.235121 0.000000 4.583684 1.359172 0.000000 2.276039 4.618731 4.352620 0.000000 5.917442 6.372189 5.474826 3.690599 0.000000 6.253056 6.203720 5.399784 4.192832 1.331994 0.000000 5.503353 1.470703 2.434358 6.064885 7.641817 7.335582 0.000000 6.492901 2.472269 2.992850 6.687084 7.618449 7.073126 1.546963 0.000000 6.297496 2.448275 2.982209 6.913490 8.453708 8.295705 1.531608 2.586352 0.000000 2.979843 1.355647 2.261114 3.741700 6.171882 6.089426 2.546270 3.549549 3.559802 0.000000 7.814508 3.832304 4.437456 8.181404 9.101082 8.490376 2.542208 1.534747 3.080325 4.858439 0.000000 6.164998 2.888193 3.446577 6.224812 7.068970 6.349537 2.541967 1.534957 3.929759 3.505261 2.521496 0.000000 2.365446 2.197050 2.266107 2.454655 4.956902 5.068965 3.641438 4.456318 4.495818 1.397639 5.905399 4.297883 0.000000 3.659074 2.128223 1.320867 3.084830 4.479529 4.603791 3.518568 4.121980 4.150652 2.229300 5.621349 4.211247 1.418893 0.000000 3.112967 2.511853 3.683877 4.540012 7.345374 7.203731 3.100231 4.137311 4.146528 1.493210 5.150234 3.942120 2.625643 3.704540 0.000000 1.225215 3.624055 3.696890 1.398774 4.816685 5.126791 5.024499 5.849088 5.869823 2.549994 7.276695 5.502443 1.472471 2.619018 3.221220 0.000000 2.702559 5.990234 5.782509 1.479909 4.326070 5.016936 7.425846 8.119115 8.232834 4.994281 9.593895 7.616136 3.794119 4.505327 5.550068 2.454696 0.000000 3.543322 4.778002 4.268130 1.413659 2.414627 2.780818 6.172621 6.481898 7.106148 4.185933 8.001962 5.895885 2.922032 3.063243 5.175909 2.473808 2.471033 0.000000 3.242384 6.733112 6.714906 2.500945 4.968381 5.407838 8.087455 8.672380 9.078654 5.615204 10.093454 7.934805 4.616103 5.516021 5.878630 3.252404 1.528091 3.179165 0.000000 4.098373 4.551971 4.178428 2.464920 2.756734 2.409647 5.784628 5.813979 6.922896 4.065923 7.281014 4.978812 3.120968 3.257564 4.970302 3.053082 3.569989 1.387402 3.838169 0.000000 4.708457 5.741395 4.957469 2.451245 1.329910 2.304973 7.122963 7.353023 7.908384 5.346963 8.879366 6.869088 4.026092 3.774993 6.466323 3.660809 3.071845 1.404531 3.922479 2.365587 0.000000 5.481579 5.353163 4.785043 3.702489 2.294500 1.334089 6.445355 6.174051 7.564084 5.141316 7.581803 5.287723 4.277960 4.050814 6.125393 4.398020 4.695692 2.374748 4.919783 1.393399 2.638670 0.000000 5.418582 2.056658 3.299914 6.328026 8.270776 7.943213 1.093337 2.153980 2.153434 2.611354 2.766549 2.774572 3.936191 4.177770 2.585386 5.156039 7.598923 6.581502 8.116000 6.157849 7.668654 6.938099 0.000000 6.806422 2.717843 2.706681 6.688428 7.169349 6.646681 2.137539 1.095183 2.778428 3.948043 2.155187 2.147145 4.574617 3.902047 4.834575 6.012193 8.158413 6.335056 8.833382 5.722494 7.022413 5.913869 3.034756 0.000000 5.868391 2.642841 3.230659 6.715591 8.622641 8.612407 2.166936 3.521966 1.092298 3.458321 4.083781 4.704233 4.351415 4.173378 3.944030 5.592030 7.928059 7.111298 8.832864 7.111480 7.930749 7.901933 2.505528 3.753904 0.000000 7.220529 3.399499 4.014663 7.944002 9.459925 9.230095 2.173972 2.880696 1.090713 4.455098 2.789680 4.300706 5.504439 5.212979 4.804522 6.861734 9.257991 8.128106 10.045498 7.861802 8.954650 8.461028 2.481497 3.194684 1.767887 0.000000 6.674283 2.754030 2.760203 6.968488 8.093868 7.970825 2.166563 2.818751 1.091502 4.009642 3.418070 4.216464 4.670225 3.993491 4.883603 6.087482 8.325464 7.021069 9.281252 6.886695 7.650583 7.387376 3.061148 2.566686 1.769223 1.777060 0.000000 8.550447 4.632254 5.088248 8.731608 9.294707 8.555390 3.491999 2.170146 4.092516 5.637150 1.092970 2.710983 6.586286 6.231533 5.964467 7.937933 10.161595 8.397745 10.594337 7.546022 9.218697 7.667100 3.748016 2.527817 5.128846 3.812817 4.272532 0.000000 7.795145 4.122438 4.993089 8.426422 9.688691 9.079377 2.783094 2.182281 3.413125 4.930012 1.096111 2.824880 6.131774 6.091013 4.894435 7.411668 9.776552 8.374908 10.171328 7.641941 9.373628 8.067988 2.558494 3.073139 4.253485 2.993858 4.027972 1.765443 0.000000 8.331686 4.209432 4.695099 8.726633 9.628334 9.106484 2.842998 2.196554 2.795465 5.357614 1.091521 3.486339 6.380789 5.970083 5.724306 7.800310 10.144205 8.591356 10.765263 7.989722 9.391597 8.293254 3.189665 2.487315 3.817493 2.244747 3.009303 1.760769 1.770756 0.000000 7.107680 3.897518 4.248206 6.960586 7.332289 6.458020 3.494111 2.173095 4.746518 4.549534 2.741089 1.092892 5.216552 5.003055 4.997271 6.380734 8.350629 6.450705 8.605075 5.397432 7.320698 5.443426 3.770557 2.501448 5.620903 5.003744 4.905520 2.474089 3.155536 3.725833 0.000000 5.395616 2.557564 2.905262 5.219960 6.015503 5.327152 2.803831 2.188044 4.221248 2.974143 3.483542 1.091970 3.482654 3.400379 3.654567 4.621252 6.619050 4.818550 6.954791 3.890963 5.795205 4.244872 3.152367 2.486053 4.856579 4.821353 4.404313 3.717462 3.835012 4.344283 1.764884 0.000000 6.073020 3.242401 4.113397 6.454003 7.709019 7.001072 2.807882 2.181720 4.260163 3.553368 2.797314 1.096079 4.539651 4.771206 3.552563 5.603290 7.755552 6.288465 7.925448 5.364197 7.401365 5.831602 2.593932 3.067783 4.915644 4.520956 4.782801 3.069856 2.658019 3.828364 1.766121 1.773332 0.000000 4.178326 3.154294 2.080276 3.053169 3.731892 4.052643 4.469806 4.929508 4.958807 3.286556 6.425330 5.009355 2.255784 1.079169 4.739529 3.049872 4.388539 2.783969 5.536278 3.223588 3.098942 3.808248 5.209887 4.520280 4.986467 6.025496 4.611307 6.953433 6.995193 6.722337 5.671385 4.143043 5.671813 0.000000 3.684302 2.850370 4.086812 5.333144 8.227793 8.154780 3.123063 4.394161 3.837308 2.145263 5.203044 4.516505 3.331337 4.277832 1.094054 3.953515 6.276267 6.072770 6.696558 5.977046 7.306965 7.127464 2.453424 5.132161 3.438024 4.378465 4.705308 6.133862 4.851763 5.618109 5.592022 4.415120 4.099374 5.317075 0.000000 2.381331 3.380166 4.373192 4.116992 7.263329 7.209000 4.156478 5.148138 5.162539 2.118611 6.202415 4.789120 2.761771 4.080041 1.087604 2.814538 4.900303 4.943351 5.080855 4.862825 6.281314 6.136701 3.671456 5.797429 4.861150 5.855192 5.852805 6.974411 5.928154 6.805468 5.796909 4.357415 4.365326 5.013268 1.762226 0.000000 3.957886 2.854823 4.090124 5.175869 7.679874 7.350474 3.093786 3.801063 4.360093 2.148564 4.663054 3.354180 3.323417 4.274131 1.094043 3.976046 6.223373 5.612605 6.370506 5.138281 6.934085 6.169117 2.408806 4.647512 4.388440 4.860960 5.144850 5.375335 4.286000 5.385211 4.340888 3.240084 2.729589 5.316304 1.769011 1.779654 0.000000 2.394241 6.081713 5.969648 2.078037 5.241253 5.986971 7.493318 8.369542 8.168954 5.028715 9.805805 8.006909 3.926747 4.739148 5.467820 2.539612 1.088896 3.336573 2.165082 4.448258 3.935371 5.646289 7.605516 8.458541 7.726072 9.182541 8.316732 10.468834 9.933824 10.288243 8.834075 7.075795 8.089498 4.708943 6.036388 4.758941 6.270779 0.000000 3.708775 6.641734 6.231806 2.091369 3.878140 4.788556 8.104316 8.731958 8.840727 5.784008 10.240891 8.263960 4.479587 4.914219 6.495259 3.303656 1.091215 2.627858 2.169500 3.876324 2.684409 4.763655 8.386977 8.649435 8.558874 9.896864 8.813607 10.769230 10.513660 10.755101 8.936036 7.228580 8.511670 4.556105 7.214345 5.919005 7.170423 1.763755 0.000000 2.750691 6.386858 6.587198 2.768205 5.669300 5.946155 7.654886 8.290357 8.701208 5.163311 9.640372 7.521526 4.388700 5.498766 5.176101 3.042933 2.160763 3.605012 1.091081 4.029214 4.616173 5.237832 7.548624 8.581236 8.438199 9.610579 9.025593 10.173430 9.611069 10.343440 8.240862 6.618215 7.375465 5.728269 5.979552 4.286512 5.620431 2.491696 3.069242 0.000000 4.016514 7.750843 7.725655 3.439907 5.681727 6.226643 9.110482 9.743803 10.055357 6.607785 11.159875 9.019628 5.609933 6.501830 6.800731 4.193617 2.163384 4.134253 1.093333 4.868115 4.665414 5.863903 9.113684 9.906265 9.748638 11.025727 10.262324 11.676747 11.216491 11.819395 9.693387 8.045917 8.984886 6.465211 7.554927 5.934784 7.324383 2.512640 2.498833 1.772696 0.000000 3.949570 6.905839 6.811225 2.771965 4.419300 4.703895 8.235291 8.629850 9.322766 5.886102 10.055608 7.760747 4.877535 5.638674 6.235681 3.698468 2.175453 2.938544 1.093571 3.346199 3.596623 4.228966 8.316197 8.744442 9.200308 10.281903 9.474186 10.451336 10.182073 10.784717 8.312302 6.746777 7.801577 5.594756 7.156395 5.532606 6.585710 3.076738 2.531129 1.778561 1.769616 0.000000 3.762308 4.149709 4.102852 2.739958 3.838250 3.380410 5.285625 5.329445 6.559829 3.524805 6.736263 4.352640 2.879037 3.350471 4.196094 2.881277 3.856216 2.159356 3.904036 1.082303 3.370393 2.162909 5.498928 5.433269 6.759312 7.434197 6.682017 7.024590 6.969141 7.524163 4.837430 3.308673 4.560991 3.650325 5.256560 4.080143 4.232163 4.619541 4.414452 3.796513 4.980364 3.498823 0.000000 4.872066 6.267485 5.441114 2.699653 2.043356 3.255644 7.688915 8.066812 8.326273 5.843910 9.598928 7.716451 4.459677 4.206683 6.963331 3.945892 2.960237 2.169891 4.046050 3.366112 1.084819 3.721198 8.244414 7.712910 8.232982 9.400880 8.036245 10.008340 10.095402 10.033978 8.233449 6.662119 8.242906 3.431174 7.711951 6.720810 7.557853 3.658227 2.281378 4.852932 4.607971 3.923028 4.299643 0.000000 6.167910 5.615149 5.162729 4.612931 3.248213 2.044989 6.519326 6.014443 7.732314 5.501859 7.308679 4.963590 4.871208 4.658051 6.379061 5.135494 5.626541 3.372129 5.684482 2.160738 3.721596 1.084909 6.974477 5.791026 8.191416 8.538530 7.586622 7.255332 7.784841 8.094045 4.926355 4.014799 5.495317 4.557209 7.402181 6.471890 6.236312 6.569613 5.773460 5.881232 6.638241 4.928196 2.511336 4.802399 0.000000 C16H23N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2040999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;2;3;4;5;6;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3569,-2.7906,.1497;-2.1038,-.441,-.5133;-1.5217,.4341,-1.3751;2.4902,-.8693,-.3024;3.4589,2.6481,-.8593;2.8126,3.2905,.1122;-3.5512,-.3375,-.2744;-3.8862,1.0336,.3589;-4.3003,-.6296,-1.578;-1.2105,-1.2804,.0658;-5.3778,1.1339,.7062;-3.0269,1.2928,1.6041;.04,-.9166,-.4414;-.2317,.1536,-1.3325;-1.5871,-2.3354,1.0531;1.3095,-1.6039,-.1513;3.7624,-1.6229,-.2421;2.5581,.5316,-.125;4.266,-1.8059,1.189;1.9005,1.2024,.8959;3.3382,1.3291,-.9783;2.0596,2.5853,.958;-3.7873,-1.116,.4561;-3.6441,1.7949,-.3902;-3.9684,-1.5812,-1.9991;-5.3751,-.6918,-1.4031;-4.1035,.1551,-2.3106;-5.5875,2.0863,1.1998;-5.6756,.3337,1.3936;-6.0158,1.0764,-.1775;-3.2664,2.2673,2.037;-1.9609,1.2864,1.3673;-3.2129,.5343,2.3732;.4596,.7113,-1.9456;-2.2885,-3.0518,.6154;-.6966,-2.8835,1.352;-2.0594,-1.9012,1.9394;3.5824,-2.5896,-.71;4.498,-1.0882,-.8452;3.5387,-2.373,1.7719;5.2122,-2.3536,1.1877;4.4347,-.8398,1.6729;1.2817,.6756,1.6108;3.8834,.8877,-1.8059;1.5672,3.1678,1.7296; 0.4639301 0.1770651 0.1470025 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1065 RedAO= T EigKep= 1.17D-06 NBF= 1065 NBsUse= 1063 1.00D-06 EigRej= 4.50D-07 NBFU= 1063 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1177 1177 1177 1177 1177 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -972.819819946867 -972.879879221021 -0.060059274154 -972.879861238318 0.000017982703 -972.880133050992 -0.000271812675 -972.880187679307 -0.000054628315 -972.880193257189 -0.000005577882 -972.880194007667 -0.000000750478 -972.880194084040 -0.000000076373 -972.880194092262 -0.000000008222 -972.880194092802 -0.000000000539 -972.880194092801 0.000000000000 -972.880194093 11 9.683358963443e+02 -5.981519207379e+03 2.180595266196e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412691250 LenY= 1411257244 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT36384.800S 2024-08-22T19:19:49.000 -19.10380 -14.39817 -14.36490 -14.35450 -14.35012 -14.33807 -10.29105 -10.25190 -10.23221 -10.23193 -10.22420 -10.22418 -10.21843 -10.21035 -10.20361 -10.18970 -10.18627 -10.18447 -10.17332 -10.17152 -10.16973 -10.16942 -1.06292 -1.05430 -1.02524 -0.96268 -0.87240 -0.83637 -0.82976 -0.82638 -0.80194 -0.77078 -0.74758 -0.72564 -0.69993 -0.68804 -0.67329 -0.66470 -0.65152 -0.62658 -0.60249 -0.58329 -0.55585 -0.53793 -0.53461 -0.52292 -0.50661 -0.49222 -0.48745 -0.46872 -0.46451 -0.46208 -0.45087 -0.44525 -0.44245 -0.43753 -0.43472 -0.43106 -0.42922 -0.42323 -0.41434 -0.40551 -0.40100 -0.39658 -0.39349 -0.38789 -0.38595 -0.37844 -0.36413 -0.35460 -0.34658 -0.34385 -0.33510 -0.32202 -0.31001 -0.30578 -0.27928 -0.26906 -0.26089 -0.25381 -0.24428 -0.06772 -0.05078 -0.02583 -0.01324 -0.00482 -0.00208 0.00372 0.00683 0.01626 0.01783 0.02556 0.02953 0.03254 0.03826 0.03870 0.04079 0.04977 0.05105 0.05563 0.05748 0.05945 0.06348 0.06601 0.06793 0.07283 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1.59910 1.60328 1.60823 1.61692 1.62464 1.63338 1.64061 1.64435 1.65345 1.66566 1.66784 1.67511 1.68779 1.69218 1.70540 1.70861 1.71268 1.72006 1.72471 1.73001 1.73957 1.74594 1.76024 1.76187 1.78008 1.79271 1.79594 1.79924 1.80446 1.81334 1.82018 1.83503 1.84131 1.84566 1.86245 1.87038 1.88018 1.88793 1.89331 1.89850 1.90705 1.91041 1.92706 1.93004 1.94140 1.95573 1.96772 1.97280 1.98219 1.98724 2.00076 2.00101 2.01880 2.02459 2.02906 2.03905 2.04452 2.05125 2.06932 2.08200 2.08387 2.08639 2.09387 2.10223 2.10712 2.10880 2.12088 2.12771 2.14244 2.14550 2.15131 2.15339 2.16485 2.16952 2.18260 2.18607 2.19743 2.20895 2.22308 2.22932 2.23709 2.24316 2.24706 2.25134 2.27525 2.27939 2.28191 2.28605 2.30530 2.31208 2.32190 2.33015 2.34000 2.34431 2.35200 2.35570 2.37094 2.37943 2.39750 2.42000 2.42398 2.43079 2.46152 2.46580 2.48136 2.49618 2.51501 2.52232 2.52545 2.54171 2.55220 2.56910 2.58027 2.60505 2.62255 2.63128 2.64325 2.66006 2.67052 2.70006 2.70771 2.71987 2.72872 2.73136 2.73878 2.74393 2.76081 2.77257 2.78511 2.79076 2.80119 2.80617 2.81308 2.82382 2.83228 2.84140 2.84766 2.85127 2.85878 2.86152 2.86585 2.86976 2.88030 2.88392 2.90385 2.91225 2.91779 2.92155 2.93004 2.94050 2.94350 2.94768 2.95639 2.95793 2.96187 2.96573 2.97044 2.97107 2.97835 2.99322 3.00593 3.00671 3.01648 3.02516 3.03326 3.03638 3.04607 3.05780 3.06272 3.07038 3.08267 3.08772 3.09334 3.09669 3.11454 3.11983 3.12840 3.13208 3.13644 3.14329 3.15023 3.15252 3.15433 3.16064 3.16635 3.17821 3.18092 3.18774 3.19185 3.20049 3.20772 3.21739 3.22210 3.23074 3.24072 3.24634 3.25089 3.26363 3.27194 3.27961 3.28666 3.29525 3.30044 3.30683 3.31308 3.31854 3.32521 3.33148 3.33617 3.34184 3.34657 3.35710 3.36380 3.36482 3.37960 3.38101 3.38907 3.39444 3.40301 3.41423 3.42271 3.43005 3.43733 3.44854 3.45267 3.45913 3.46447 3.47689 3.48296 3.49555 3.49646 3.51126 3.52464 3.53759 3.54821 3.55221 3.57323 3.57946 3.58109 3.59587 3.61360 3.62528 3.63021 3.63781 3.65278 3.65589 3.66023 3.67614 3.68084 3.68914 3.70224 3.71093 3.71982 3.72879 3.73169 3.73719 3.74479 3.75013 3.75748 3.77111 3.78532 3.78781 3.79107 3.80100 3.81395 3.82105 3.82951 3.83879 3.85284 3.86590 3.88332 3.89343 3.90115 3.91074 3.92409 3.93123 3.93466 3.94805 3.95986 3.96616 3.97339 3.97403 3.99158 3.99797 4.01899 4.02228 4.03806 4.04911 4.05536 4.06457 4.06587 4.09533 4.09707 4.12012 4.13072 4.15271 4.16317 4.16575 4.18507 4.19058 4.19728 4.20402 4.22517 4.22908 4.23641 4.23983 4.24527 4.25554 4.27031 4.27639 4.28870 4.29043 4.30138 4.30467 4.30982 4.32331 4.32670 4.33090 4.33609 4.33712 4.34128 4.34895 4.35791 4.36549 4.37186 4.37533 4.38234 4.38903 4.39441 4.39708 4.40412 4.40939 4.41640 4.42380 4.43197 4.44139 4.44280 4.44846 4.45783 4.46601 4.47929 4.48043 4.49414 4.50423 4.50709 4.50917 4.51707 4.53293 4.53733 4.54097 4.54791 4.56450 4.57095 4.57963 4.59441 4.60078 4.61294 4.61580 4.62257 4.63083 4.63535 4.65084 4.66098 4.66750 4.67438 4.67994 4.68813 4.69378 4.70686 4.73024 4.73601 4.74602 4.77016 4.77971 4.78609 4.79224 4.81954 4.82424 4.83226 4.84149 4.84956 4.85651 4.86316 4.88651 4.91844 4.94613 4.97294 4.97626 4.99054 5.00595 5.02689 5.05585 5.05670 5.12541 5.14207 5.14646 5.16303 5.18026 5.19761 5.21068 5.25241 5.27645 5.28423 5.32740 5.34496 5.36636 5.43485 5.43670 5.44643 5.46290 5.48490 5.52916 5.54307 5.57265 5.59523 5.64542 5.67120 5.69076 5.70644 5.71224 5.74519 5.77049 5.78515 5.79350 5.79831 5.81087 5.81579 5.82480 5.83237 5.84283 5.85184 5.85443 5.86982 5.87494 5.89673 5.95036 5.96186 5.98799 6.06609 6.08988 6.15224 6.16570 6.24014 6.32058 6.36025 6.43088 6.65622 6.83775 6.96245 7.08802 7.12802 7.15150 7.16791 7.18056 7.21167 7.22153 7.22659 7.23593 7.23758 7.26093 7.27132 7.28418 7.29810 7.31411 7.31655 7.33488 7.34525 7.37526 7.38418 7.39320 7.40584 7.41082 7.41441 7.44278 7.46098 7.47448 7.48698 7.49785 7.51487 7.52854 7.53820 7.57314 7.58387 7.59805 7.62665 7.68646 7.69639 7.69701 7.71459 7.72142 7.74240 7.75855 7.77440 7.79091 7.80987 7.81221 7.87427 7.89476 7.91090 7.93274 7.95780 7.97295 7.98302 8.00155 8.03982 8.05200 8.06303 8.07734 8.09090 8.11875 8.14902 8.18758 8.20407 8.21732 8.24434 8.27368 8.29708 8.32007 8.32334 8.33965 8.38425 8.41641 8.44862 8.46281 8.53976 8.61036 8.65003 8.66998 8.78329 8.85866 10.12287 10.21747 10.22911 10.42153 10.46056 10.52433 10.57270 10.58890 10.60890 10.65301 10.66544 10.81113 10.82184 10.82420 10.87819 10.90494 10.95662 11.01951 11.09883 11.29414 11.31850 11.40686 11.49719 11.93601 12.20870 14.44979 14.49580 14.69192 14.85970 15.11259 24.26708 24.30300 24.36060 24.39645 24.41316 24.45887 24.49095 24.49897 24.52129 24.75152 25.06136 25.11105 25.22210 25.29897 25.45655 25.62158 36.11425 36.12362 36.19723 36.25593 36.27299 50.49075 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.769537 0.136809 -0.796331 -0.388541 -0.602265 -0.605423 -0.424504 0.151853 -0.284721 0.392409 -0.419663 -0.578277 0.543615 -0.420319 -0.455205 0.617571 -0.184509 0.077514 -0.347718 0.443958 0.266784 -0.025696 0.146962 0.143329 0.136590 0.153239 0.172681 0.142455 0.145858 0.150002 0.144632 0.194569 0.160801 0.188985 0.167582 0.184520 0.170642 0.161410 0.151932 0.169857 0.141355 0.169531 0.144623 0.166734 0.163907 -0.00000 -3.2426 -2.6394 2.3493 4.7958 -123.0870 -156.0908 -132.0558 -10.8832 -1.8257 5.4659 13.9909 -19.0129 5.0221 -10.8832 -1.8257 5.4659 -39.4864 -48.5082 4.0139 -76.0918 -77.3693 0.1137 7.5251 -4.6568 18.4038 12.5158 -7203.2327 -2703.9930 -908.5638 -287.2909 20.3903 -214.7617 58.0694 -11.8064 6.2134 -1800.9003 -1383.5184 -535.3869 48.1034 30.5885 -6.2982 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS14 ALCAMI 2024-08-22T00:00:00.000 0 Single Point Dimpropyridaz CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-972.8801941 RMSD=7.990e-09 Dipole=-1.223005,-0.9949085,1.0366023 Quadrupole=11.003404,-13.8083081,2.8049041,-7.128355,-0.9057303,5.7763484 PG=C01 [X(C16H23N5O1)] 0 1.4158131834 -2.6949969823 0.3710909162 0 -2.1454034265 -0.5626642095 -0.469829275 0 -1.6081061736 0.2477738563 -1.4194872042 0 2.4641511235 -0.7821273395 -0.2787319361 0 3.2805740319 2.701200045 -1.184495265 0 2.6170703312 3.4079079582 -0.2709670976 0 -3.5936909108 -0.4952846591 -0.2230701065 0 -3.9796052624 0.915937168 0.2795414801 0 -4.3418408038 -0.9423056547 -1.4825416316 0 -1.2128306607 -1.3052061846 0.1757078993 0 -5.4708222902 0.9889011011 0.6350622768 0 -3.120532286 1.3290904323 1.4826175053 0 0.0168196821 -0.9419318427 -0.3805181702 0 -0.3071873078 0.0252175237 -1.3668751919 0 -1.5362151655 -2.2740827163 1.2649166649 0 1.3164144422 -1.5458717483 -0.0421676447 0 3.7670975015 -1.4742419505 -0.1628021113 0 2.4753071084 0.6309008674 -0.2380128509 0 4.2908584705 -1.4972662935 1.2725395142 0 1.7996782585 1.3702351094 0.7220886616 0 3.2137442404 1.3730090393 -1.1743325843 0 1.9016961634 2.7579491475 0.6485904803 0 -3.7905524289 -1.2082965027 0.5820670783 0 -3.7761618624 1.610354165 -0.5425419983 0 -3.9744280091 -1.9159531441 -1.8144063193 0 -5.4114974698 -1.030726472 -1.2884499196 0 -4.1844892777 -0.2248215929 -2.2899042321 0 -5.7154407265 1.9752856407 1.0372941493 0 -5.7288796902 0.2475793112 1.4001166061 0 -6.1139575959 0.8203276933 -0.2306039758 0 -3.3963693288 2.3304142498 1.8227304641 0 -2.0574121784 1.3429926554 1.2336558204 0 -3.2677794821 0.6416803084 2.3235543778 0 0.3546362274 0.5484442442 -2.0398012525 0 -2.2111903113 -3.0573690458 0.9073894945 0 -0.6209351233 -2.7541764347 1.6035231699 0 -2.0180450707 -1.7757093745 2.1113170902 0 3.6231239086 -2.4881092103 -0.5329912098 0 4.4742895816 -0.971016492 -0.8241589017 0 3.5930646353 -2.034303 1.9168471017 0 5.2589823028 -2.0038056952 1.3116711263 0 4.423658948 -0.482891773 1.6589408325 0 1.2099353435 0.8904266033 1.4923912907 0 3.7692599211 0.8760621152 -1.962544338 0 1.3926022764 3.3919616146 1.3668379579