Gaussian 16 GINC-GARGANTA ALCAMI Optimization indaziflam CONF14 gas EM64L-G16RevC.01 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 80 80 604 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C16H20FN5)] C1[X(C16H20FN5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 281.2031031999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0994,2.0157,-1.6982;-.0316,-.1371,1.3183;1.6556,.294,-.188;1.8366,-1.4324,1.4223;3.6002,-1.0345,-.1112;3.7264,-2.7133,1.4343;-1.5366,1.782,1.8174;-.9458,.8238,.7632;-2.8822,2.214,1.2117;-2.1751,.225,.1274;-3.2803,1.0249,.3819;-.6062,2.9144,2.205;-2.2812,-.9248,-.6318;-4.5154,.6696,-.1313;-3.5195,-1.2979,-1.1507;-4.6242,-.488,-.8915;1.1874,-.4287,.834;-3.6657,-2.5624,-1.9477;2.8565,-.0591,-.5975;3.0289,-1.6954,.9063;3.4206,.6764,-1.7856;2.8601,.1034,-3.071;-1.7595,1.1825,2.7094;-.386,1.3931,.0156;-2.7475,3.0965,.5758;-3.6182,2.4822,1.9718;-.3688,3.5396,1.3424;.334,2.5321,2.6037;-1.0524,3.5539,2.9676;-.367,-.7525,2.042;-1.4066,-1.5382,-.8212;-5.3914,1.279,.0556;-3.9068,-3.4101,-1.303;-4.4618,-2.4824,-2.6876;-2.7462,-2.8109,-2.4769;4.5092,.5822,-1.7669;1.7736,.1866,-3.0863;3.1263,-.9496,-3.1607;3.263,.6297,-3.9362;4.6662,-2.8757,1.1261;3.3821,-3.178,2.253;-5.5911,-.7704,-1.2913; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6484880/Gau-263353.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6484880/" 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 indaziflam CONF14 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 19 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 18.9984033 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 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 -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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 18 18 18 19 21 21 22 22 22 21 8 17 30 17 19 17 20 19 20 20 40 41 8 9 12 23 10 24 11 25 26 11 13 14 27 28 29 15 31 16 32 16 18 42 33 34 35 21 22 36 37 38 39 1.38 1.4378 1.3437 1.0075 1.3364 1.317 1.3323 1.3255 1.3195 1.3411 1.3422 1.0023 1.0024 1.5422 1.5376 1.516 1.0976 1.508 1.0938 1.5036 1.0961 1.0916 1.3878 1.3819 1.3838 1.0915 1.0905 1.0906 1.3936 1.0849 1.3892 1.0834 1.394 1.5018 1.0838 1.092 1.0898 1.0896 1.507 1.5148 1.0929 1.0898 1.0899 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 17 17 17 19 20 20 40 8 8 8 9 9 12 2 2 2 7 7 10 7 7 7 11 11 25 8 8 11 9 9 10 7 7 7 27 27 28 10 10 15 11 11 16 13 13 16 14 14 15 2 2 3 15 15 15 33 33 34 3 3 5 4 4 5 1 1 1 19 19 22 21 21 21 37 37 38 2 2 2 3 4 5 6 6 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 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 30 30 19 20 20 40 41 41 9 12 23 12 23 23 7 10 24 10 24 24 11 25 26 25 26 26 11 13 13 10 14 14 27 28 29 28 29 29 15 31 31 16 32 32 16 18 18 15 42 42 3 4 4 33 34 35 34 35 35 5 21 21 5 6 6 19 22 36 22 36 36 37 38 39 38 39 39 125.6468 118.2871 115.3603 114.3465 114.5749 113.8174 119.2834 119.6299 119.8777 103.9145 113.8151 107.0991 115.3334 107.2091 108.9584 113.2581 114.568 106.6324 102.8665 109.8723 109.6148 103.1185 110.3189 112.6364 110.4305 113.58 106.7973 110.0586 128.6516 121.2796 110.2503 130.0939 119.6508 111.0608 111.1419 111.4454 107.5948 107.8039 107.6151 119.7044 120.2966 119.9986 119.1306 120.8823 119.9867 118.6435 120.6321 120.7114 121.5903 119.2681 119.1415 118.4279 116.5158 125.0562 111.2098 111.6954 111.5734 107.2509 107.2136 107.6611 126.6937 117.1075 116.1285 125.505 117.6941 116.7992 109.668 109.557 108.3315 110.2331 108.5012 110.5155 110.605 110.1783 110.743 108.425 108.7001 108.1141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D109 D110 17 17 17 30 30 30 8 8 30 30 19 19 17 17 20 20 17 17 20 20 19 19 40 40 41 41 9 9 9 12 12 12 23 23 23 8 8 8 12 12 12 23 23 23 8 8 8 9 9 9 23 23 23 2 2 7 7 24 24 7 7 25 25 26 26 8 8 13 13 8 8 11 11 9 9 10 10 10 10 31 31 11 11 32 32 13 13 18 18 13 13 13 16 16 16 3 3 3 5 5 5 1 1 1 19 19 19 36 36 36 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 8 8 8 8 8 8 17 17 17 17 17 17 19 19 17 17 20 20 19 19 20 20 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 7 10 24 7 10 24 3 4 3 4 2 4 5 21 2 3 5 6 3 21 4 6 4 5 4 5 2 10 24 2 10 24 2 10 24 11 25 26 11 25 26 11 25 26 27 28 29 27 28 29 27 28 29 11 13 11 13 11 13 10 14 10 14 10 14 9 14 9 14 15 31 15 31 16 32 16 32 16 18 16 18 15 42 15 42 14 42 14 42 33 34 35 33 34 35 1 22 36 1 22 36 37 38 39 37 38 39 37 38 39 -131.8942 110.5255 -10.9273 58.21 -59.3704 179.1769 5.5313 -174.3543 175.6875 -4.1981 179.9537 -0.1714 0.6466 177.4636 179.3772 -0.4999 0.8271 -178.6759 -0.3696 -177.2138 -0.4329 179.0741 -173.9123 6.541 -6.4866 173.9667 -153.9775 -29.7571 86.9035 79.7807 -155.9989 -39.3383 -40.7045 83.5159 -159.8236 29.6319 -88.3053 152.4663 154.9096 36.9724 -82.256 -83.562 158.5009 39.2724 61.0863 -58.6634 -178.6963 -58.8985 -178.6482 61.3189 -179.4783 60.772 -59.2609 142.5428 -38.6237 19.1905 -161.976 -97.6535 81.18 -18.7626 162.0666 99.0963 -80.0746 -140.9654 39.8638 -0.3229 178.9472 -179.257 0.0131 -178.9809 1.2525 -0.263 179.9704 179.2693 -0.9409 0.1644 179.9542 0.3266 -178.3696 -179.9061 1.3977 -0.0948 179.7701 -179.8865 -0.0216 -0.1513 179.9836 178.5438 -1.3213 89.9889 -150.2257 -29.667 -88.6802 31.1052 151.6639 39.636 -81.068 157.7874 -143.2065 96.0895 -25.0551 -61.3405 178.7974 59.2342 59.43 -60.4321 -179.9953 179.3649 59.5028 -60.0603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 626 A 604 A 952 626 1794.5512689077 42 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= 604 RedAO= T EigKep= 1.12D-06 NBF= 604 NBsUse= 601 1.00D-06 EigRej= 4.62D-07 NBFU= 601 Berny optimization. local minimum Step number 26 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00199 0.00245 0.00416 0.00487 0.00560 0.00756 0.01120 0.01396 0.01573 0.01606 0.01709 0.02165 0.02191 0.02202 0.02254 0.02269 0.02272 0.02424 0.02469 0.02574 0.02719 0.02990 0.03236 0.03334 0.04318 0.04619 0.04743 0.04867 0.05055 0.05420 0.05550 0.05588 0.05666 0.05851 0.05871 0.06105 0.06224 0.06897 0.07122 0.07222 0.08085 0.08679 0.10356 0.12536 0.14780 0.15352 0.15786 0.15838 0.15974 0.15994 0.15998 0.16000 0.16001 0.16002 0.16002 0.16013 0.16024 0.16034 0.16086 0.16188 0.17263 0.19602 0.20866 0.22449 0.22524 0.22936 0.23540 0.23713 0.24618 0.24785 0.24991 0.25065 0.25400 0.27524 0.27767 0.28369 0.28972 0.30309 0.30868 0.31386 0.31891 0.31997 0.33290 0.34000 0.34152 0.34368 0.34595 0.34639 0.34679 0.34741 0.34817 0.34830 0.34845 0.34860 0.34870 0.35054 0.35383 0.35532 0.35582 0.35968 0.37599 0.41279 0.41441 0.43278 0.46468 0.46650 0.47070 0.47277 0.47416 0.47937 0.50595 0.53033 0.54023 0.56036 0.56303 0.57847 0.59118 0.61780 0.63783 -2.30424983e-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 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 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 D109 D110 2.65780 2.74522 2.55419 1.90839 2.54903 2.50924 2.54355 2.52099 2.51459 2.55837 2.56184 1.90099 1.90105 2.93989 2.92608 2.88046 2.07528 2.86041 2.06687 2.85625 2.07521 2.06601 2.63917 2.62387 2.62623 2.06713 2.06462 2.06738 2.64862 2.05237 2.64033 2.05080 2.64706 2.85423 2.05130 2.07044 2.06460 2.06526 2.86598 2.87000 2.06321 2.06286 2.06565 2.06319 2.19197 2.06777 2.01631 1.99584 1.99904 1.98528 2.06840 2.07560 2.09486 1.80832 1.99158 1.85533 2.01492 1.87610 1.90723 1.99661 1.97944 1.85902 1.79928 1.90771 1.92159 1.80222 1.91987 1.96841 1.92431 1.98087 1.86848 1.91975 2.24613 2.11708 1.92582 2.27050 2.08673 1.93468 1.94010 1.93803 1.87164 1.88911 1.88794 2.08988 2.09569 2.09761 2.08076 2.10698 2.09544 2.06974 2.10456 2.10859 2.12216 2.08264 2.07838 2.06671 2.03516 2.18128 1.93597 1.94562 1.94388 1.87544 1.87392 1.88587 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-0.00009 -0.00009 2.65778 2.74519 2.55418 1.90839 2.54897 2.50929 2.54361 2.52093 2.51454 2.55843 2.56189 1.90100 1.90106 2.93989 2.92607 2.88045 2.07528 2.86040 2.06688 2.85625 2.07521 2.06601 2.63918 2.62387 2.62622 2.06713 2.06463 2.06739 2.64862 2.05237 2.64033 2.05080 2.64706 2.85423 2.05130 2.07044 2.06460 2.06526 2.86597 2.87002 2.06321 2.06286 2.06565 2.06320 2.19192 2.06780 2.01631 1.99585 1.99904 1.98527 2.06823 2.07545 2.09467 1.80830 1.99157 1.85532 2.01493 1.87611 1.90723 1.99662 1.97949 1.85903 1.79927 1.90767 1.92157 1.80221 1.91986 1.96841 1.92431 1.98088 1.86849 1.91973 2.24614 2.11708 1.92581 2.27051 2.08673 1.93470 1.94009 1.93801 1.87164 1.88912 1.88792 2.08988 2.09569 2.09762 2.08076 2.10699 2.09544 2.06974 2.10456 2.10859 2.12216 2.08264 2.07838 2.06674 2.03514 2.18128 1.93597 1.94562 1.94387 1.87544 1.87392 1.88587 2.21164 2.04458 2.02629 2.19263 2.05526 2.03526 1.90808 1.89468 1.86700 1.95099 1.89178 1.94918 1.91354 1.92029 1.91758 1.90349 1.90913 1.89964 -1.71912 2.50686 0.39040 1.28814 -0.76906 -2.88552 -0.08615 3.06371 -3.09692 0.05294 3.12046 -0.03016 0.02253 3.12305 3.14135 0.00863 0.02449 -3.10893 0.00555 -3.09535 -0.03114 3.10236 -2.98620 0.16283 -0.16148 2.98754 -2.67484 -0.51749 1.52595 1.40319 -2.72265 -0.67921 -0.70013 1.45722 -2.78252 0.51313 -1.54048 2.65819 2.70340 0.64979 -1.43472 -1.44650 2.78307 0.69856 1.05539 -1.02456 -3.12722 -1.03715 -3.11710 1.06342 3.12946 1.04952 -1.05315 2.50464 -0.66007 0.33600 -2.82871 -1.69758 1.42089 -0.32522 2.83436 1.72527 -1.39834 -2.46198 0.69760 -0.00805 3.11773 -3.12852 -0.00275 -3.12002 0.02480 -0.00385 3.14097 3.12761 -0.01861 0.00540 -3.14081 0.00756 -3.10829 -3.13726 0.03007 -0.00157 3.13591 -3.13857 -0.00109 -0.00494 3.14076 3.11085 -0.02663 1.50022 -2.69375 -0.58591 -1.61505 0.47416 2.58200 0.82257 -1.27568 2.85182 -2.35568 1.82925 -0.32644 -1.07997 3.10984 1.01867 1.02610 -1.06728 3.12474 -3.13417 1.05564 -1.03553 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.001307 0.000384 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.118295e-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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 18 18 18 19 21 21 22 22 22 21 8 17 30 17 19 17 20 19 20 20 40 41 8 9 12 23 10 24 11 25 26 11 13 14 27 28 29 15 31 16 32 16 18 42 33 34 35 21 22 36 37 38 39 1.4064 1.4527 1.3516 1.0099 1.3489 1.3278 1.346 1.3341 1.3307 1.3538 1.3557 1.006 1.006 1.5557 1.5484 1.5243 1.0982 1.5137 1.0937 1.5115 1.0982 1.0933 1.3966 1.3885 1.3897 1.0939 1.0926 1.094 1.4016 1.0861 1.3972 1.0852 1.4008 1.5104 1.0855 1.0956 1.0925 1.0929 1.5166 1.5187 1.0918 1.0916 1.0931 1.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 17 17 17 19 20 20 40 8 8 8 9 9 12 2 2 2 7 7 10 7 7 7 11 11 25 8 8 11 9 9 10 7 7 7 27 27 28 10 10 15 11 11 16 13 13 16 14 14 15 2 2 3 15 15 15 33 33 34 3 3 5 4 4 5 1 1 1 19 19 22 21 21 21 37 37 38 2 2 2 3 4 5 6 6 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 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 30 30 19 20 20 40 41 41 9 12 23 12 23 23 7 10 24 10 24 24 11 25 26 25 26 26 11 13 13 10 14 14 27 28 29 28 29 29 15 31 31 16 32 32 16 18 18 15 42 42 3 4 4 33 34 35 34 35 35 5 21 21 5 6 6 19 22 36 22 36 36 37 38 39 38 39 39 125.5909 118.4744 115.5261 114.3533 114.5366 113.7479 118.5104 118.9229 120.0264 103.6093 114.109 106.3027 115.4462 107.4923 109.2761 114.3974 113.4136 106.5142 103.0909 109.3037 110.099 103.2596 110.0007 112.7815 110.2548 113.4956 107.0561 109.9937 128.6936 121.2996 110.3412 130.0903 119.5609 110.8493 111.1593 111.0407 107.2371 108.2378 108.171 119.7412 120.0741 120.1844 119.2185 120.7212 120.0597 118.5875 120.5826 120.8132 121.5906 119.3266 119.0824 118.4135 116.6063 124.9783 110.9229 111.476 111.3759 107.4549 107.3679 108.0522 126.7178 117.1486 116.0953 125.6283 117.7558 116.6145 109.3233 108.5572 106.9705 111.7863 108.39 111.6799 109.6381 110.0245 109.8696 109.0613 109.3851 108.8416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D108 D109 17 17 17 30 30 30 8 8 30 30 19 19 17 17 20 20 17 17 20 20 19 19 40 40 41 41 9 9 9 12 12 12 23 23 23 8 8 8 12 12 12 23 23 23 8 8 8 9 9 9 23 23 23 2 2 7 7 24 24 7 7 25 25 26 26 8 8 13 13 8 8 11 11 9 9 10 10 10 10 31 31 11 11 32 32 13 13 18 18 13 13 13 16 16 16 3 3 3 5 5 5 1 1 1 19 19 19 36 36 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 21 21 21 21 21 21 21 21 8 8 8 8 8 8 17 17 17 17 17 17 19 19 17 17 20 20 19 19 20 20 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 22 22 7 10 24 7 10 24 3 4 3 4 2 4 5 21 2 3 5 6 3 21 4 6 4 5 4 5 2 10 24 2 10 24 2 10 24 11 25 26 11 25 26 11 25 26 27 28 29 27 28 29 27 28 29 11 13 11 13 11 13 10 14 10 14 10 14 9 14 9 14 15 31 15 31 16 32 16 32 16 18 16 18 15 42 15 42 14 42 14 42 33 34 35 33 34 35 1 22 36 1 22 36 37 38 39 37 38 39 37 38 -98.5166 143.6161 22.3527 73.7953 -44.0719 -165.3354 -4.93 175.5454 -177.4421 3.0334 178.7966 -1.7222 1.2896 178.9361 179.9816 0.4919 1.3986 -178.1363 0.3129 -177.3553 -1.776 177.7637 -171.1431 9.2797 -9.2005 171.2224 -153.2483 -29.6447 87.4382 80.4054 -155.991 -38.9081 -40.1056 83.498 -159.419 29.3951 -88.2684 152.2984 154.8893 37.2258 -82.2075 -82.8842 159.4523 40.0191 60.4899 -58.6814 -179.1576 -59.4054 -178.5767 60.947 179.3262 60.1549 -60.3214 143.4991 -37.8255 19.2472 -162.0774 -97.272 81.4034 -18.6308 162.4008 98.8543 -80.1141 -141.0581 39.9735 -0.4601 178.6326 -179.2502 -0.1575 -178.764 1.4217 -0.2208 179.9649 179.1975 -1.0676 0.3095 -179.9555 0.4335 -178.0915 -179.7525 1.7225 -0.0898 179.674 -179.8266 -0.0627 -0.2828 179.9527 178.2387 -1.5258 85.9622 -154.3348 -33.5647 -92.5298 27.1732 147.9433 47.1305 -73.091 163.3958 -134.97 104.8085 -18.7048 -61.8741 178.1847 58.3696 58.7947 -61.1465 179.0384 -179.5702 60.4887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0390300953 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.2031031999998 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2.715727 3.776505 3.896442 3.097940 4.841540 4.337616 5.055566 2.005767 5.264226 4.253955 3.731172 5.611840 6.157372 2.662547 2.954510 4.838156 4.709241 4.516961 3.656480 4.701744 0.000000 6.860829 2.881316 4.386103 4.389833 6.023352 6.386000 4.265118 2.889249 4.534826 2.149145 3.408372 5.473348 1.086068 3.889642 2.162104 3.399584 3.741461 2.740255 5.476174 5.473237 6.504196 6.357562 4.480522 3.231514 5.038664 5.391991 5.639862 5.628778 6.385286 2.897669 0.000000 8.945835 5.708267 7.325493 7.983586 9.562568 10.280570 4.289432 4.540512 2.926118 3.397976 2.156402 5.522030 3.888823 1.085236 3.420645 2.156141 6.973002 4.687393 8.650527 9.187850 9.364216 9.440076 4.524054 5.023627 3.259350 2.883273 5.682277 6.420237 5.718173 5.751540 4.974847 0.000000 9.967150 5.661480 7.481963 7.077579 8.978622 8.889322 6.519415 5.555940 6.268787 4.268967 4.804627 7.969851 3.027589 4.324892 2.159538 3.076267 6.681380 1.095629 8.563205 8.227427 9.627002 9.404168 6.469544 6.098450 6.894399 6.776660 8.250844 8.293765 8.673984 5.279179 3.127575 5.151776 0.000000 10.194441 6.428455 7.997370 8.084003 9.734594 10.002168 6.900842 5.971573 6.337746 4.554494 4.831385 8.298113 3.403485 4.067987 2.164074 2.685264 7.450254 1.092539 9.120742 9.185458 9.972608 9.560812 7.085322 6.298827 6.726441 6.882619 8.381940 8.784149 8.992067 6.283110 3.739061 4.754137 1.764127 0.000000 9.069315 5.399580 6.771771 6.745396 8.286996 8.507801 6.453429 5.229383 6.268599 4.068772 4.838125 7.755881 2.705404 4.567540 2.163098 3.384611 6.219437 1.092888 7.775354 7.743903 8.662007 8.209266 6.666943 5.466408 6.671659 7.003660 7.825626 8.054168 8.597732 5.300619 2.523347 5.500868 1.763426 1.768633 0.000000 2.016562 5.579067 3.301730 4.648046 2.478059 4.671750 6.667089 6.059095 7.892252 7.388779 8.316989 5.917186 7.925456 9.605131 9.279520 10.022704 4.369807 10.102918 2.130004 3.821096 1.091802 2.173412 7.181332 5.394068 7.764567 8.745356 5.585001 5.162886 6.720790 6.367645 7.445300 10.394818 10.554120 10.973818 9.610878 0.000000 2.643147 4.741246 2.838521 4.865385 3.813614 5.874695 5.737092 4.733903 6.525117 5.649943 6.588053 5.458886 5.970985 7.665282 7.152841 7.901642 4.013021 7.889920 2.745013 4.705731 2.147687 1.091619 6.533240 3.772271 6.232865 7.559787 4.850280 5.192625 6.461168 5.673463 5.549631 8.486985 8.558851 8.603556 7.326609 3.067866 0.000000 3.323914 5.527797 3.502493 4.883993 3.257477 5.170785 7.003606 5.926891 7.982890 6.888704 7.985126 6.710082 7.039724 9.075796 8.264810 9.187873 4.490836 8.813711 2.770138 4.295299 2.153683 1.093093 7.636200 5.129356 7.822743 8.998662 6.260311 6.209750 7.709357 6.326113 6.397933 9.970419 9.361656 9.603481 8.124704 2.516126 1.779287 0.000000 2.619091 6.252125 4.070369 5.985128 4.278683 6.476456 7.133236 6.318678 7.985719 7.355076 8.225824 6.558077 7.742581 9.343143 8.932253 9.649754 5.329508 9.659963 3.456152 5.474615 2.150752 1.091796 7.916963 5.363042 7.606401 8.966355 5.883780 6.169778 7.448629 7.176161 7.308044 10.111652 10.323623 10.361427 9.063966 2.505858 1.781803 1.776997 0.000000 5.837517 5.474171 4.591154 3.205423 2.469721 1.005960 7.527511 6.775132 8.992960 7.882895 9.063954 7.365209 8.043189 10.248156 9.361683 10.368108 4.288266 9.856471 3.785062 2.037567 4.784712 5.624887 7.424003 6.779299 9.412368 9.694200 7.686008 6.397403 8.134162 5.574520 7.290118 11.180141 9.842046 10.917806 9.388153 4.505743 6.137298 5.203596 6.466792 0.000000 6.534289 4.698818 4.612414 2.487059 3.216053 1.005991 6.870711 6.125484 8.292858 7.053655 8.225575 7.004153 7.124797 9.317624 8.363818 9.366171 3.818350 8.810927 4.284370 2.041814 5.617329 6.423319 6.570725 6.393150 8.886892 8.914590 7.512920 6.120723 7.746981 4.504401 6.395963 10.251991 8.647584 9.898300 8.451031 5.630030 6.670993 6.071114 7.400237 1.742633 0.000000 9.931971 6.186276 7.933168 8.258414 9.984357 10.437542 5.743310 5.344950 4.766127 3.846288 3.385312 7.155882 3.391859 2.148530 2.149099 1.085503 7.425963 2.724625 9.211474 9.476339 10.032992 9.860100 5.903630 5.812073 5.169878 5.032690 7.300445 7.862881 7.610549 6.072361 4.296445 2.472476 3.191663 2.462939 3.691490 11.075802 8.867227 10.155911 10.614103 11.379629 10.335038 0.000000 C16H20FN5 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 0 281.2031031999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4514,2.2675,1.1371;.0926,-.5157,-.8634;-1.8155,.2087,.2393;-1.8665,-1.6375,-1.2779;-3.8683,-.9072,-.1935;-3.8669,-2.7297,-1.6054;1.2101,1.7039,-1.3348;.9461,.537,-.3403;2.5809,2.2645,-.883;2.3403,.0628,.0098;3.2733,1.056,-.2959;.0794,2.723,-1.4132;2.7301,-1.1431,.577;4.6191,.839,-.0258;4.085,-1.3785,.8474;5.0136,-.3752,.542;-1.2318,-.6451,-.6267;4.5353,-2.6997,1.4244;-3.1216,.0254,.3925;-3.171,-1.7279,-1.0138;-3.838,.9356,1.3715;-3.5101,.5836,2.812;1.3512,1.2423,-2.3212;.4471,.9277,.5511;2.4368,3.0324,-.1112;3.1374,2.7316,-1.7;-.0913,3.1909,-.4393;-.8583,2.2494,-1.7136;.3103,3.5112,-2.136;.4763,-1.1508,-1.5485;1.9875,-1.9015,.8072;5.3601,1.5981,-.255;4.7077,-3.4349,.6306;5.4686,-2.5952,1.9826;3.7828,-3.1173,2.098;-4.9105,.876,1.1758;-2.4331,.6612,2.9726;-3.8308,-.4384,3.0299;-4.0275,1.2672,3.4881;-4.8696,-2.7306,-1.5247;-3.419,-3.2766,-2.3212;6.065,-.5487,.7488; 0.4388413 0.1501169 0.1356828 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= 624 623 623 623 624 MxSgAt= 42 MxSgA2= 42. 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= 604 RedAO= T EigKep= 1.16D-06 NBF= 604 NBsUse= 601 1.00D-06 EigRej= 6.58D-07 NBFU= 601 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= 623 623 623 623 623 MxSgAt= 42 MxSgA2= 42. 1 1.89720734e-01 -5.40987293e-01 -1.00007818e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 9 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 -0.001579296 0.013290904 -0.000899185 -0.002407646 -0.001200111 0.004671564 -0.005308583 0.007978311 -0.005790197 -0.002353278 -0.007156591 0.008725221 0.011112372 -0.002719326 -0.003982275 0.005866559 -0.008927337 0.004191949 0.001011830 0.001877266 0.003343959 -0.001452966 0.003534676 -0.003152340 -0.003116466 0.003136116 0.001018735 0.002045753 -0.001021971 -0.000684507 -0.002198844 0.002531566 0.000952286 0.002231498 0.002456539 0.001631887 0.004487925 -0.002955492 -0.000893485 -0.004099082 0.003071027 0.000961842 -0.000104199 -0.002253197 -0.001791440 -0.005015852 -0.001069008 -0.002004852 -0.004559567 0.000984381 0.001807377 -0.000268629 -0.002688219 -0.002403164 0.002809895 0.004588639 -0.004167934 -0.000540974 -0.000742701 0.001202763 0.004343448 -0.010479984 -0.002533681 -0.001569513 -0.001235075 -0.005543539 0.000064885 -0.001185661 0.000523373 0.000255600 -0.000072134 0.000286057 0.000544062 0.001069567 -0.000988871 -0.001086968 0.000318263 0.000797708 0.000190682 0.000860274 -0.001888619 0.001828587 -0.001094684 0.000526208 -0.001205612 0.001215422 0.001541789 -0.000615275 -0.001669977 0.001576970 0.000965967 -0.000280135 0.000150962 -0.001025189 0.000961923 0.000420981 -0.000577785 -0.001773710 0.001712215 -0.001781714 0.000403903 -0.001171111 0.002042729 -0.000341724 -0.000797772 0.000410779 0.001463620 0.000738486 -0.001589542 0.001045017 0.001311532 0.001006871 -0.001992447 0.000676805 0.001183813 0.001791388 -0.000528781 0.002780505 -0.000095230 -0.001411333 -0.001581733 -0.001126358 0.002428229 -0.001145049 -0.000497730 -0.000565811 0.013290904 0.003181545 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -995.721964107922 -995.721965262351 -0.000001154429 -995.721965257792 0.000000004558 -995.721965279320 -0.000000021528 -995.721965279699 -0.000000000379 -995.721965279909 -0.000000000210 -995.721965279903 0.000000000006 -995.721965280 7 9.915438861181e+02 -5.872308780446e+03 2.109591745854e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323825034 LenY= 11323432532 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) PT78439.900S 2024-09-12T11:24:48.000 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 F 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 -0.116049 -0.131926 -0.002496 -0.081233 -0.148621 -0.429295 0.131493 -0.531019 -0.895341 0.256069 0.731147 -0.542965 -0.178531 -0.137054 0.512324 -0.931861 -0.379651 -0.394151 -0.095179 0.320319 0.008658 -0.402957 0.140843 0.222634 0.171720 0.157662 0.153124 0.149903 0.141315 0.302709 0.127893 0.113607 0.166833 0.139589 0.140829 0.167819 0.167364 0.156376 0.155602 0.274703 0.270287 0.117510 -0.00000 -24.65225 -14.34421 -14.34208 -14.30828 -14.30770 -14.30434 -10.28876 -10.28654 -10.25446 -10.25264 -10.21532 -10.18526 -10.17984 -10.17776 -10.17709 -10.17569 -10.17470 -10.17386 -10.17353 -10.16963 -10.16882 -10.15486 -1.18357 -1.03712 -0.97229 -0.93821 -0.89460 -0.87277 -0.86406 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1.89184 1.91000 1.91648 1.93358 1.93868 1.95776 1.96326 1.97174 1.97653 1.98413 1.98674 2.00692 2.02604 2.03625 2.03824 2.04749 2.05403 2.06901 2.08013 2.09082 2.10037 2.11973 2.13009 2.14869 2.16198 2.16808 2.17390 2.18352 2.18652 2.19346 2.20665 2.21305 2.22517 2.23839 2.25475 2.26129 2.28528 2.29988 2.30310 2.31880 2.33231 2.34358 2.35015 2.36969 2.39343 2.40237 2.40587 2.42261 2.43659 2.44527 2.46277 2.47468 2.48607 2.49536 2.51006 2.51409 2.53242 2.54382 2.55095 2.55430 2.55898 2.56403 2.56723 2.57408 2.57697 2.59000 2.59879 2.61550 2.62327 2.62470 2.62938 2.63182 2.65079 2.66049 2.66714 2.68326 2.68941 2.69769 2.71098 2.72023 2.72504 2.73437 2.74924 2.76097 2.76438 2.77537 2.78361 2.79495 2.80604 2.81058 2.81959 2.82994 2.84146 2.84907 2.85146 2.86583 2.87512 2.88394 2.89254 2.90000 2.91121 2.91513 2.92091 2.92713 2.93617 2.94634 2.95226 2.96516 2.98423 3.00805 3.01208 3.03015 3.07071 3.08537 3.09154 3.10347 3.11099 3.12437 3.15109 3.16909 3.21206 3.24131 3.25348 3.29834 3.32709 3.36942 3.40747 3.41157 3.45518 3.47108 3.47920 3.53472 3.59365 3.61813 3.62766 3.65507 3.68381 3.69186 3.70951 3.74224 3.76894 3.79005 3.79844 3.80385 3.80827 3.82107 3.82530 3.83161 3.84363 3.85984 3.87639 3.92841 3.95537 3.96023 3.96342 3.97797 4.00848 4.03354 4.05755 4.15371 4.19061 4.20153 4.26451 4.29515 4.36077 4.37588 4.40220 4.41622 4.47098 4.52996 4.77493 4.78175 4.83616 4.86143 4.86957 4.91105 5.15817 5.29785 5.30034 6.40532 6.47210 6.65073 23.58421 23.78099 23.83206 23.85678 23.88099 23.89336 23.91525 23.92378 23.93007 23.96164 23.97790 23.98527 23.99215 24.08593 24.10819 24.19021 35.51930 35.65216 35.67454 35.74510 35.75809 66.84563 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 F 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 -0.125955 -0.144863 -0.001861 -0.120155 -0.129017 -0.408667 0.366576 -0.756478 -0.974073 0.028533 0.645000 -0.602448 -0.030124 0.103643 0.479031 -0.938557 -0.136329 -0.397316 -0.125700 0.291655 -0.035707 -0.415566 0.141795 0.206705 0.173604 0.160925 0.157346 0.148476 0.137773 0.306144 0.125318 0.115815 0.167787 0.140088 0.143132 0.170841 0.168104 0.153656 0.156756 0.269340 0.266341 0.118431 -0.00000 3.02576524e-01 -9.72161261e-01 -4.11630020e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7691 -2.4710 -1.0463 2.7914 -120.3304 -127.8640 -125.1915 10.7353 2.5246 1.0602 4.1316 -3.4020 -0.7295 10.7353 2.5246 1.0602 -52.9565 -23.4883 -0.3650 -7.4998 -45.9140 -6.1068 -44.8409 -10.5870 -22.9589 -30.5640 -7425.3055 -2128.8784 -1226.6508 161.0668 110.3882 108.2834 78.5187 -35.5296 68.9021 -1565.4293 -1450.4307 -508.5446 76.4617 94.2620 36.5340 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -995.7219653 9.904E-9 9.564E-6 3.4766803,-2.8791276,-0.5975527,-7.8947711,1.5518077,-0.8994164 C01 [X(C16H20F1N5)] -0.2786935 -0.9983283 0.3629874 0.000000339 0.000001074 -0.000002046 -0.000005492 0.000000753 0.000008809 -0.000026982 -0.000013636 0.000013168 0.000032085 -0.000016149 0.000005195 0.000003007 0.000030689 -0.000017884 0.000001637 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3323,2.4184,-.9958;-.1476,-.5505,.8438;1.7471,.2762,-.2088;1.8385,-1.6376,1.2201;3.8267,-.8033,.1869;3.8657,-2.69,1.5113;-1.3281,1.6135,1.4106;-1.026,.5026,.3642;-2.7107,2.1579,.9751;-2.4045,.0082,-.0186;-3.3661,.9604,.3263;-.226,2.6578,1.5457;-2.7577,-1.1795,-.6451;-4.7038,.7203,.0359;-4.104,-1.4382,-.9367;-5.0615,-.4758,-.5916;1.1813,-.6329,.6115;-4.5144,-2.7423,-1.5789;3.0588,.1356,-.3603;3.1466,-1.6804,.9622;3.7564,1.1101,-1.2897;3.4476,.8179,-2.7477;-1.463,1.1021,2.373;-.532,.9482,-.5039;-2.5825,2.965,.2415;-3.2849,2.5707,1.8088;-.0619,3.1757,.5963;.7222,2.1959,1.8307;-.483,3.4043,2.303;-.5184,-1.2273,1.4951;-1.9933,-1.906,-.905;-5.4666,1.4475,.2948;-4.6718,-3.5186,-.8219;-5.4466,-2.6365,-2.1387;-3.7464,-3.1072,-2.2655;4.8288,1.07,-1.0887;2.37,.874,-2.9128;3.7973,-.1837,-3.011;3.9505,1.5463,-3.3868;4.8686,-2.6601,1.4384;3.4282,-3.282,2.197;-6.1064,-.6675,-.8145; Gaussian 16 GINC-GARGANTA ALCAMI Optimization indaziflam CONF14 gas EM64L-G16RevC.01 120 C1[X(C16H20FN5)] 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 0 281.2031031999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3323,2.4184,-.9958;-.1476,-.5505,.8438;1.7471,.2762,-.2088;1.8385,-1.6376,1.2201;3.8267,-.8033,.1869;3.8657,-2.69,1.5113;-1.3281,1.6135,1.4106;-1.026,.5026,.3642;-2.7107,2.1579,.9751;-2.4045,.0082,-.0186;-3.3661,.9604,.3263;-.226,2.6578,1.5457;-2.7577,-1.1795,-.6451;-4.7038,.7203,.0359;-4.104,-1.4382,-.9367;-5.0615,-.4758,-.5916;1.1813,-.6329,.6115;-4.5144,-2.7423,-1.5789;3.0588,.1356,-.3603;3.1466,-1.6804,.9622;3.7564,1.1101,-1.2897;3.4476,.8179,-2.7477;-1.463,1.1021,2.373;-.532,.9482,-.5039;-2.5825,2.965,.2415;-3.2849,2.5707,1.8088;-.0619,3.1757,.5963;.7222,2.1959,1.8307;-.483,3.4043,2.303;-.5184,-1.2273,1.4951;-1.9933,-1.906,-.905;-5.4666,1.4475,.2948;-4.6719,-3.5186,-.8219;-5.4466,-2.6365,-2.1387;-3.7464,-3.1072,-2.2655;4.8288,1.07,-1.0887;2.37,.874,-2.9128;3.7973,-.1837,-3.011;3.9505,1.5463,-3.3868;4.8686,-2.6601,1.4384;3.4282,-3.282,2.197;-6.1064,-.6675,-.8145; Optimization indaziflam CONF14 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 19 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 18.9984033 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 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 6.7500000 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 (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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 18 18 18 19 21 21 22 22 22 21 8 17 30 17 19 17 20 19 20 20 40 41 8 9 12 23 10 24 11 25 26 11 13 14 27 28 29 15 31 16 32 16 18 42 33 34 35 21 22 36 37 38 39 1.4064 1.4527 1.3516 1.0099 1.3489 1.3278 1.346 1.3341 1.3307 1.3538 1.3557 1.006 1.006 1.5557 1.5484 1.5243 1.0982 1.5137 1.0937 1.5115 1.0982 1.0933 1.3966 1.3885 1.3897 1.0939 1.0926 1.094 1.4016 1.0861 1.3972 1.0852 1.4008 1.5104 1.0855 1.0956 1.0925 1.0929 1.5166 1.5187 1.0918 1.0916 1.0931 1.0918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 17 17 17 19 20 20 40 8 8 8 9 9 12 2 2 2 7 7 10 7 7 7 11 11 25 8 8 11 9 9 10 7 7 7 27 27 28 10 10 15 11 11 16 13 13 16 14 14 15 2 2 3 15 15 15 33 33 34 3 3 5 4 4 5 1 1 1 19 19 22 21 21 21 37 37 38 2 2 2 3 4 5 6 6 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 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 30 30 19 20 20 40 41 41 9 12 23 12 23 23 7 10 24 10 24 24 11 25 26 25 26 26 11 13 13 10 14 14 27 28 29 28 29 29 15 31 31 16 32 32 16 18 18 15 42 42 3 4 4 33 34 35 34 35 35 5 21 21 5 6 6 19 22 36 22 36 36 37 38 39 38 39 39 125.5909 118.4744 115.5261 114.3533 114.5366 113.7479 118.5104 118.9229 120.0264 103.6093 114.109 106.3027 115.4462 107.4923 109.2761 114.3974 113.4136 106.5142 103.0909 109.3037 110.099 103.2596 110.0007 112.7815 110.2548 113.4956 107.0561 109.9937 128.6936 121.2996 110.3412 130.0903 119.5609 110.8493 111.1593 111.0407 107.2371 108.2378 108.171 119.7412 120.0741 120.1844 119.2185 120.7212 120.0597 118.5875 120.5826 120.8132 121.5906 119.3266 119.0824 118.4135 116.6063 124.9783 110.9229 111.476 111.3759 107.4549 107.3679 108.0522 126.7178 117.1486 116.0953 125.6283 117.7558 116.6145 109.3233 108.5572 106.9705 111.7863 108.39 111.6799 109.6381 110.0245 109.8696 109.0613 109.3851 108.8416 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D109 D110 17 17 17 30 30 30 8 8 30 30 19 19 17 17 20 20 17 17 20 20 19 19 40 40 41 41 9 9 9 12 12 12 23 23 23 8 8 8 12 12 12 23 23 23 8 8 8 9 9 9 23 23 23 2 2 7 7 24 24 7 7 25 25 26 26 8 8 13 13 8 8 11 11 9 9 10 10 10 10 31 31 11 11 32 32 13 13 18 18 13 13 13 16 16 16 3 3 3 5 5 5 1 1 1 19 19 19 36 36 36 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 8 8 8 8 8 8 17 17 17 17 17 17 19 19 17 17 20 20 19 19 20 20 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 7 10 24 7 10 24 3 4 3 4 2 4 5 21 2 3 5 6 3 21 4 6 4 5 4 5 2 10 24 2 10 24 2 10 24 11 25 26 11 25 26 11 25 26 27 28 29 27 28 29 27 28 29 11 13 11 13 11 13 10 14 10 14 10 14 9 14 9 14 15 31 15 31 16 32 16 32 16 18 16 18 15 42 15 42 14 42 14 42 33 34 35 33 34 35 1 22 36 1 22 36 37 38 39 37 38 39 37 38 39 -98.5166 143.6161 22.3527 73.7953 -44.0719 -165.3354 -4.93 175.5454 -177.4421 3.0334 178.7966 -1.7222 1.2896 178.9361 179.9816 0.4919 1.3986 -178.1363 0.3129 -177.3553 -1.776 177.7637 -171.1431 9.2797 -9.2005 171.2224 -153.2483 -29.6447 87.4382 80.4054 -155.991 -38.9081 -40.1056 83.498 -159.419 29.3951 -88.2684 152.2984 154.8893 37.2258 -82.2075 -82.8842 159.4523 40.0191 60.4899 -58.6814 -179.1576 -59.4054 -178.5767 60.947 179.3262 60.1549 -60.3214 143.4991 -37.8255 19.2472 -162.0774 -97.272 81.4034 -18.6308 162.4008 98.8543 -80.1141 -141.0581 39.9735 -0.4601 178.6326 -179.2502 -0.1575 -178.764 1.4217 -0.2208 179.9649 179.1975 -1.0676 0.3095 -179.9555 0.4335 -178.0915 -179.7525 1.7225 -0.0898 179.674 -179.8266 -0.0627 -0.2828 179.9527 178.2387 -1.5258 85.9622 -154.3348 -33.5647 -92.5298 27.1732 147.9433 47.1305 -73.091 163.3958 -134.97 104.8085 -18.7048 -61.8741 178.1847 58.3696 58.7947 -61.1465 179.0384 -179.5702 60.4887 -59.3264 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00011 0.00050 0.00188 0.00239 0.00254 0.00281 0.00287 0.00300 0.00844 0.00920 0.01297 0.01373 0.01539 0.01573 0.01710 0.01787 0.01854 0.02100 0.02153 0.02486 0.02536 0.02715 0.02863 0.03270 0.03408 0.03978 0.04222 0.04240 0.04428 0.04492 0.04513 0.04579 0.04588 0.04937 0.05091 0.05359 0.05601 0.05671 0.05895 0.06347 0.06693 0.07042 0.07854 0.09279 0.10466 0.10832 0.11286 0.11587 0.11727 0.11891 0.12051 0.12268 0.12316 0.12454 0.12630 0.12746 0.14304 0.14558 0.14646 0.14931 0.15442 0.16768 0.17223 0.18263 0.18556 0.19151 0.19330 0.19509 0.19756 0.20137 0.20569 0.21911 0.21937 0.22856 0.22985 0.25051 0.25512 0.27181 0.27992 0.28122 0.28836 0.29063 0.29766 0.30278 0.31056 0.32023 0.32212 0.32711 0.32854 0.32961 0.33115 0.33283 0.33402 0.33460 0.33647 0.33788 0.34133 0.34215 0.34386 0.34832 0.35092 0.35306 0.35377 0.35513 0.37259 0.38431 0.38649 0.40729 0.41613 0.44604 0.46524 0.46713 0.48001 0.48481 0.49813 0.49862 0.52333 0.54473 0.57435 0.61417 Angle between quadratic step and forces= 80.84 degrees. 1 2 0.00047206 0.00000015 0.00000015 0.00000006 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 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 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 D109 D110 2.65780 2.74522 2.55419 1.90839 2.54903 2.50924 2.54355 2.52099 2.51459 2.55837 2.56184 1.90099 1.90105 2.93989 2.92608 2.88046 2.07528 2.86041 2.06687 2.85625 2.07521 2.06601 2.63917 2.62387 2.62623 2.06713 2.06462 2.06738 2.64862 2.05237 2.64033 2.05080 2.64706 2.85423 2.05130 2.07044 2.06460 2.06526 2.86598 2.87000 2.06321 2.06286 2.06565 2.06319 2.19197 2.06777 2.01631 1.99584 1.99904 1.98528 2.06840 2.07560 2.09486 1.80832 1.99158 1.85533 2.01492 1.87610 1.90723 1.99661 1.97944 1.85902 1.79928 1.90771 1.92159 1.80222 1.91987 1.96841 1.92431 1.98087 1.86848 1.91975 2.24613 2.11708 1.92582 2.27050 2.08673 1.93468 1.94010 1.93803 1.87164 1.88911 1.88794 2.08988 2.09569 2.09761 2.08076 2.10698 2.09544 2.06974 2.10456 2.10859 2.12216 2.08264 2.07838 2.06671 2.03516 2.18128 1.93597 1.94562 1.94388 1.87544 1.87392 1.88587 2.21164 2.04463 2.02624 2.19263 2.05523 2.03531 1.90805 1.89468 1.86699 1.95104 1.89176 1.94918 1.91355 1.92029 1.91759 1.90348 1.90913 1.89964 -1.71944 2.50657 0.39013 1.28797 -0.76920 -2.88565 -0.08604 3.06385 -3.09695 0.05294 3.12059 -0.03006 0.02251 3.12302 3.14127 0.00859 0.02441 -3.10907 0.00546 -3.09543 -0.03100 3.10256 -2.98701 0.16196 -0.16058 2.98839 -2.67469 -0.51740 1.52608 1.40334 -2.72256 -0.67907 -0.69997 1.45732 -2.78239 0.51304 -1.54057 2.65811 2.70333 0.64971 -1.43479 -1.44660 2.78297 0.69846 1.05575 -1.02418 -3.12689 -1.03682 -3.11675 1.06373 3.12983 1.04990 -1.05281 2.50453 -0.66018 0.33593 -2.82878 -1.69772 1.42076 -0.32517 2.83443 1.72533 -1.39825 -2.46193 0.69767 -0.00803 3.11773 -3.12851 -0.00275 -3.12002 0.02481 -0.00385 3.14098 3.12759 -0.01863 0.00540 -3.14082 0.00757 -3.10828 -3.13727 0.03006 -0.00157 3.13590 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3.808515 4.653790 4.485830 5.503486 2.503047 2.929169 3.746731 4.024649 1.760266 0.000000 5.139118 4.228782 4.589942 5.655366 6.384052 7.528571 2.172023 3.531852 2.877410 4.540457 4.265257 1.094011 5.905696 5.491722 6.859835 6.663025 4.683050 8.312700 5.506555 6.389600 6.012021 6.902819 2.503107 3.730106 2.974989 2.964764 1.772706 1.770883 0.000000 5.858632 1.009875 3.208809 2.408036 4.557523 4.621667 2.955204 2.128164 4.066528 2.715727 3.776505 3.896442 3.097940 4.841540 4.337616 5.055566 2.005767 5.264226 4.253955 3.731172 5.611840 6.157372 2.662547 2.954510 4.838156 4.709241 4.516961 3.656480 4.701744 0.000000 6.860829 2.881316 4.386103 4.389833 6.023352 6.386000 4.265118 2.889249 4.534826 2.149145 3.408372 5.473348 1.086068 3.889642 2.162104 3.399584 3.741461 2.740255 5.476174 5.473237 6.504196 6.357562 4.480522 3.231514 5.038664 5.391991 5.639862 5.628778 6.385286 2.897669 0.000000 8.945835 5.708267 7.325493 7.983586 9.562568 10.280570 4.289432 4.540512 2.926118 3.397976 2.156402 5.522030 3.888823 1.085236 3.420645 2.156141 6.973002 4.687393 8.650527 9.187850 9.364216 9.440076 4.524054 5.023627 3.259350 2.883273 5.682277 6.420237 5.718173 5.751540 4.974847 0.000000 9.967150 5.661480 7.481963 7.077579 8.978622 8.889322 6.519415 5.555940 6.268787 4.268967 4.804627 7.969851 3.027589 4.324892 2.159538 3.076267 6.681380 1.095629 8.563205 8.227427 9.627002 9.404168 6.469544 6.098450 6.894399 6.776660 8.250844 8.293765 8.673984 5.279179 3.127575 5.151776 0.000000 10.194441 6.428455 7.997370 8.084003 9.734594 10.002168 6.900842 5.971573 6.337746 4.554494 4.831385 8.298113 3.403485 4.067987 2.164074 2.685264 7.450254 1.092539 9.120742 9.185458 9.972608 9.560812 7.085322 6.298827 6.726441 6.882619 8.381940 8.784149 8.992067 6.283110 3.739061 4.754137 1.764127 0.000000 9.069315 5.399580 6.771771 6.745396 8.286996 8.507801 6.453429 5.229383 6.268599 4.068772 4.838125 7.755881 2.705404 4.567540 2.163098 3.384611 6.219437 1.092888 7.775354 7.743903 8.662007 8.209266 6.666943 5.466408 6.671659 7.003660 7.825626 8.054168 8.597732 5.300619 2.523347 5.500868 1.763426 1.768633 0.000000 2.016562 5.579067 3.301730 4.648046 2.478059 4.671750 6.667089 6.059095 7.892252 7.388779 8.316989 5.917186 7.925456 9.605131 9.279520 10.022704 4.369807 10.102918 2.130004 3.821096 1.091802 2.173412 7.181332 5.394068 7.764567 8.745356 5.585001 5.162886 6.720790 6.367645 7.445300 10.394818 10.554120 10.973818 9.610878 0.000000 2.643147 4.741246 2.838521 4.865385 3.813614 5.874695 5.737092 4.733903 6.525117 5.649943 6.588053 5.458886 5.970985 7.665282 7.152841 7.901642 4.013021 7.889920 2.745013 4.705731 2.147687 1.091619 6.533240 3.772271 6.232865 7.559787 4.850280 5.192625 6.461168 5.673463 5.549631 8.486985 8.558851 8.603556 7.326609 3.067866 0.000000 3.323914 5.527797 3.502493 4.883993 3.257477 5.170785 7.003606 5.926891 7.982890 6.888704 7.985126 6.710082 7.039724 9.075796 8.264810 9.187873 4.490836 8.813711 2.770138 4.295299 2.153683 1.093093 7.636200 5.129356 7.822743 8.998662 6.260311 6.209750 7.709357 6.326113 6.397933 9.970419 9.361656 9.603481 8.124704 2.516126 1.779287 0.000000 2.619091 6.252125 4.070369 5.985128 4.278683 6.476456 7.133236 6.318678 7.985719 7.355076 8.225824 6.558077 7.742581 9.343143 8.932253 9.649754 5.329508 9.659963 3.456152 5.474615 2.150752 1.091796 7.916963 5.363042 7.606401 8.966355 5.883780 6.169778 7.448629 7.176161 7.308044 10.111652 10.323623 10.361427 9.063966 2.505858 1.781803 1.776997 0.000000 5.837517 5.474171 4.591154 3.205423 2.469721 1.005960 7.527511 6.775132 8.992960 7.882895 9.063954 7.365209 8.043189 10.248156 9.361683 10.368108 4.288266 9.856471 3.785062 2.037567 4.784712 5.624887 7.424003 6.779299 9.412368 9.694200 7.686008 6.397403 8.134162 5.574520 7.290118 11.180141 9.842046 10.917806 9.388153 4.505743 6.137298 5.203596 6.466792 0.000000 6.534289 4.698818 4.612414 2.487059 3.216053 1.005991 6.870711 6.125484 8.292858 7.053655 8.225575 7.004153 7.124797 9.317624 8.363818 9.366171 3.818350 8.810927 4.284370 2.041814 5.617329 6.423319 6.570725 6.393150 8.886892 8.914590 7.512920 6.120723 7.746981 4.504401 6.395963 10.251991 8.647584 9.898300 8.451031 5.630030 6.670993 6.071114 7.400237 1.742633 0.000000 9.931971 6.186276 7.933168 8.258414 9.984357 10.437542 5.743310 5.344950 4.766127 3.846288 3.385312 7.155882 3.391859 2.148530 2.149099 1.085503 7.425963 2.724625 9.211474 9.476339 10.032992 9.860100 5.903630 5.812073 5.169878 5.032690 7.300445 7.862881 7.610549 6.072361 4.296445 2.472476 3.191663 2.462939 3.691490 11.075802 8.867227 10.155911 10.614103 11.379629 10.335038 0.000000 C16H20FN5 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 0 281.2031031999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4514,2.2675,1.1371;.0926,-.5157,-.8634;-1.8155,.2087,.2393;-1.8665,-1.6375,-1.2779;-3.8683,-.9072,-.1935;-3.8669,-2.7297,-1.6054;1.2101,1.7039,-1.3348;.9461,.537,-.3403;2.5809,2.2645,-.883;2.3403,.0628,.0098;3.2733,1.056,-.2959;.0794,2.723,-1.4132;2.7301,-1.1431,.577;4.6191,.839,-.0258;4.085,-1.3785,.8474;5.0136,-.3752,.542;-1.2318,-.6451,-.6267;4.5353,-2.6997,1.4244;-3.1216,.0254,.3925;-3.171,-1.7279,-1.0138;-3.838,.9356,1.3715;-3.5101,.5836,2.812;1.3512,1.2423,-2.3212;.4471,.9277,.5511;2.4368,3.0324,-.1112;3.1374,2.7316,-1.7;-.0913,3.1909,-.4393;-.8583,2.2494,-1.7136;.3103,3.5112,-2.136;.4763,-1.1508,-1.5485;1.9875,-1.9015,.8072;5.3601,1.5981,-.255;4.7077,-3.4349,.6306;5.4686,-2.5952,1.9826;3.7828,-3.1173,2.098;-4.9105,.876,1.1758;-2.4331,.6612,2.9726;-3.8308,-.4384,3.0299;-4.0275,1.2672,3.4881;-4.8696,-2.7306,-1.5247;-3.419,-3.2766,-2.3212;6.065,-.5487,.7488; 0.4388413 0.1501169 0.1356828 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= 604 RedAO= T EigKep= 1.16D-06 NBF= 604 NBsUse= 601 1.00D-06 EigRej= 6.58D-07 NBFU= 601 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= 623 623 623 623 623 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -995.721965279964 -995.721965279901 0.000000000064 -995.721965280 2 9.915438855592e+02 -5.872308768786e+03 2.109591734753e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323825034 LenY= 11323432532 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 13000 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 126 IRICut= 315 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.03% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 4.17D-14 1.00D-09 XBig12= 2.76D+02 5.13D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.17D-14 1.00D-09 XBig12= 6.10D+01 1.13D+00. 126 vectors produced by pass 2 Test12= 4.17D-14 1.00D-09 XBig12= 4.56D-01 7.77D-02. 126 vectors produced by pass 3 Test12= 4.17D-14 1.00D-09 XBig12= 2.17D-03 5.51D-03. 126 vectors produced by pass 4 Test12= 4.17D-14 1.00D-09 XBig12= 5.67D-06 2.63D-04. 111 vectors produced by pass 5 Test12= 4.17D-14 1.00D-09 XBig12= 8.73D-09 5.74D-06. 36 vectors produced by pass 6 Test12= 4.17D-14 1.00D-09 XBig12= 1.13D-11 2.47D-07. 3 vectors produced by pass 7 Test12= 4.17D-14 1.00D-09 XBig12= 1.45D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 780 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.279 9.501 226.959 7.612 -2.028 175.681 391.478 23.224 343.131 3.553 2.446 264.560 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT35991.800S 2024-09-12T12:44:38.000 -24.65225 -14.34421 -14.34208 -14.30828 -14.30770 -14.30434 -10.28876 -10.28654 -10.25446 -10.25264 -10.21532 -10.18526 -10.17984 -10.17776 -10.17709 -10.17569 -10.17470 -10.17386 -10.17353 -10.16963 -10.16882 -10.15486 -1.18357 -1.03712 -0.97229 -0.93821 -0.89460 -0.87277 -0.86406 -0.82487 -0.77866 -0.76889 -0.75614 -0.71638 -0.70180 -0.68830 -0.65835 -0.65193 -0.62187 -0.60680 -0.59218 -0.57745 -0.56687 -0.55627 -0.51804 -0.51538 -0.49329 -0.48845 -0.47737 -0.47621 -0.46883 -0.46048 -0.45648 -0.44956 -0.43385 -0.42529 -0.42383 -0.41312 -0.40588 -0.40210 -0.39944 -0.39738 -0.38776 -0.38443 -0.38265 -0.36196 -0.35553 -0.35129 -0.34800 -0.34382 -0.33736 -0.33382 -0.32931 -0.32288 -0.27542 -0.27030 -0.26293 -0.25722 -0.24361 -0.23561 -0.03609 -0.02100 -0.01205 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0.44329 0.45750 0.46119 0.46312 0.46744 0.47102 0.47393 0.48361 0.48645 0.49767 0.50317 0.51315 0.51517 0.52582 0.53668 0.54180 0.54514 0.56312 0.57041 0.57354 0.57492 0.57759 0.58494 0.58933 0.59220 0.59827 0.60045 0.62128 0.62743 0.63427 0.64018 0.64564 0.64879 0.65218 0.65823 0.66279 0.66969 0.67032 0.67327 0.67778 0.68360 0.68802 0.69210 0.69565 0.70099 0.70567 0.71032 0.71059 0.71607 0.72287 0.72828 0.73296 0.73783 0.74061 0.74395 0.75287 0.76177 0.76883 0.77817 0.78047 0.78606 0.79057 0.79917 0.80231 0.81121 0.82130 0.82512 0.83681 0.84222 0.85463 0.85809 0.86803 0.87221 0.87598 0.89108 0.89677 0.90787 0.91304 0.91804 0.92715 0.93188 0.93584 0.94775 0.94993 0.95575 0.96082 0.97074 0.98185 0.98354 0.98469 0.99495 1.00122 1.01035 1.02040 1.02748 1.04167 1.04433 1.05011 1.05885 1.06350 1.07668 1.08589 1.08689 1.09766 1.11656 1.12274 1.12740 1.15581 1.15881 1.18334 1.19540 1.19893 1.21834 1.24109 1.26701 1.27873 1.28566 1.29565 1.31715 1.32246 1.33284 1.34178 1.34893 1.36592 1.37387 1.37564 1.38638 1.40119 1.40612 1.40965 1.43206 1.44582 1.45401 1.45901 1.46078 1.48055 1.48438 1.50353 1.51105 1.51772 1.52072 1.52438 1.52878 1.53031 1.54048 1.54461 1.55034 1.55682 1.56717 1.57261 1.58147 1.58938 1.59633 1.60163 1.60289 1.60695 1.61527 1.61875 1.62877 1.63839 1.64046 1.64651 1.65969 1.66229 1.66807 1.67668 1.68170 1.69178 1.70827 1.70941 1.72115 1.72673 1.73160 1.74086 1.74374 1.74988 1.75512 1.76537 1.77125 1.78362 1.79641 1.80626 1.81906 1.82510 1.83203 1.83944 1.84739 1.86312 1.88222 1.88576 1.89184 1.91000 1.91648 1.93358 1.93868 1.95776 1.96326 1.97174 1.97653 1.98413 1.98674 2.00692 2.02604 2.03625 2.03824 2.04749 2.05403 2.06901 2.08013 2.09082 2.10037 2.11973 2.13009 2.14869 2.16198 2.16808 2.17390 2.18352 2.18652 2.19346 2.20665 2.21305 2.22517 2.23839 2.25475 2.26129 2.28528 2.29988 2.30310 2.31880 2.33231 2.34358 2.35015 2.36969 2.39343 2.40237 2.40587 2.42261 2.43659 2.44527 2.46277 2.47468 2.48607 2.49536 2.51006 2.51409 2.53242 2.54382 2.55095 2.55430 2.55898 2.56403 2.56723 2.57408 2.57697 2.59000 2.59879 2.61550 2.62327 2.62470 2.62938 2.63182 2.65079 2.66049 2.66714 2.68326 2.68941 2.69769 2.71098 2.72023 2.72504 2.73437 2.74924 2.76097 2.76438 2.77537 2.78361 2.79495 2.80604 2.81058 2.81959 2.82994 2.84146 2.84907 2.85146 2.86583 2.87512 2.88394 2.89254 2.90000 2.91121 2.91513 2.92091 2.92713 2.93617 2.94634 2.95226 2.96516 2.98423 3.00805 3.01208 3.03016 3.07071 3.08537 3.09154 3.10347 3.11099 3.12437 3.15109 3.16909 3.21206 3.24131 3.25348 3.29834 3.32709 3.36942 3.40747 3.41157 3.45518 3.47108 3.47920 3.53472 3.59365 3.61813 3.62766 3.65507 3.68381 3.69186 3.70951 3.74224 3.76894 3.79005 3.79844 3.80385 3.80827 3.82107 3.82530 3.83161 3.84363 3.85984 3.87639 3.92841 3.95537 3.96023 3.96342 3.97797 4.00848 4.03354 4.05755 4.15371 4.19061 4.20153 4.26451 4.29515 4.36077 4.37588 4.40220 4.41622 4.47098 4.52996 4.77493 4.78175 4.83616 4.86143 4.86957 4.91105 5.15817 5.29785 5.30034 6.40532 6.47210 6.65073 23.58421 23.78099 23.83206 23.85679 23.88099 23.89337 23.91525 23.92378 23.93007 23.96164 23.97790 23.98527 23.99215 24.08593 24.10819 24.19021 35.51930 35.65216 35.67454 35.74510 35.75809 66.84563 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 F 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 -0.125955 -0.144863 -0.001861 -0.120155 -0.129017 -0.408667 0.366576 -0.756478 -0.974073 0.028533 0.645000 -0.602448 -0.030124 0.103643 0.479031 -0.938557 -0.136329 -0.397316 -0.125700 0.291655 -0.035707 -0.415566 0.141795 0.206705 0.173604 0.160925 0.157346 0.148476 0.137773 0.306144 0.125318 0.115815 0.167787 0.140088 0.143132 0.170841 0.168104 0.153656 0.156756 0.269340 0.266341 0.118431 -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 F N N N N N C C C C C C C C C C C C C C C C -0.125955 0.161281 -0.001861 -0.120155 -0.129017 0.127014 0.508371 -0.549773 -0.639544 0.028533 0.645000 -0.158853 0.095194 0.219458 0.479031 -0.820126 -0.136329 0.053691 -0.125700 0.291655 0.135134 0.062950 -0.00000 3.02577400e-01 -9.72159512e-01 -4.11628768e-01 2.90278648e+02 9.50121670e+00 2.26958888e+02 7.61210513e+00 -2.02792093e+00 1.75680744e+02 -3.3508 -0.0006 0.0002 0.0005 0.9801 2.4419 13.7631 18.6997 29.4697 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7551 18.6948 29.4694 39.3728 45.7719 70.2974 107.2202 117.4046 142.4425 159.1417 182.5695 187.3639 212.3727 239.4499 244.4923 249.6095 261.3409 267.5844 296.1657 310.4128 328.7846 353.7612 373.1828 408.2012 435.8829 452.2534 491.1581 501.4907 529.7066 542.1495 547.8615 562.7517 581.6816 610.3508 652.2064 692.0092 715.6054 728.1121 735.6869 748.7780 775.9420 816.7599 838.1297 841.5471 862.5230 887.8716 906.6902 916.2972 941.4074 963.3486 967.5770 978.6185 1003.2415 1022.7604 1032.0287 1056.1150 1059.5138 1075.9521 1081.4498 1103.8059 1111.3403 1121.4297 1149.3701 1154.3822 1167.1995 1172.2047 1202.6383 1219.0186 1257.0906 1260.8743 1269.2396 1287.5797 1312.4271 1319.2792 1342.7587 1347.7805 1351.3160 1355.0698 1385.6220 1402.1023 1415.5762 1418.3737 1422.6128 1450.2417 1454.3080 1469.4553 1485.1614 1487.2415 1492.1552 1493.3162 1497.4737 1499.1778 1500.5225 1522.1217 1559.9480 1598.7928 1616.2514 1621.9237 1646.6811 1656.4574 2992.5892 3002.9543 3016.5650 3022.7104 3035.9066 3055.5758 3062.3220 3070.9173 3081.3737 3085.0131 3096.4379 3097.0246 3108.4792 3121.6899 3149.8986 3152.1093 3168.2304 3609.9780 3613.8945 3742.5480 4.8892 3.8604 4.6648 1.0495 3.6025 3.9485 5.6282 4.2587 3.5081 4.3861 6.4061 4.2093 3.2082 1.1597 1.1781 1.2517 3.7305 2.9959 3.7906 2.8280 5.3618 3.5723 3.0745 3.9042 2.9992 3.1265 3.2503 2.8990 2.2867 1.2263 1.4517 2.7158 5.1506 4.1160 6.4250 3.9317 4.3291 4.2891 6.1039 11.4759 4.5225 1.5770 2.6309 8.5526 2.2787 2.4530 1.4781 1.6428 1.8376 2.4561 1.3388 3.7372 3.7238 1.5042 4.0310 2.6534 1.5382 2.2862 2.1030 2.3423 2.2478 2.6610 2.2808 1.8649 1.4787 2.0750 1.7264 1.8013 2.0430 2.2129 2.6403 1.8612 1.6464 1.3761 1.6214 2.8794 1.5753 1.1940 1.5071 1.3102 1.2406 1.7083 1.5065 2.7201 2.8457 2.5652 1.0876 1.1111 1.0554 1.0602 1.1458 1.0935 1.1432 2.8636 4.2947 3.2075 6.1251 6.2384 1.9854 6.6065 1.0788 1.0725 1.0402 1.0361 1.0337 1.0833 1.0944 1.0952 1.0876 1.1020 1.1006 1.1024 1.1020 1.1030 1.0872 1.0902 1.0945 1.0451 1.0760 1.1061 0.0005 0.0008 0.0024 0.0010 0.0044 0.0115 0.0381 0.0346 0.0419 0.0654 0.1258 0.0871 0.0853 0.0392 0.0415 0.0459 0.1501 0.1264 0.1959 0.1606 0.3415 0.2634 0.2523 0.3833 0.3357 0.3768 0.4620 0.4296 0.3780 0.2124 0.2567 0.5067 1.0268 0.9034 1.6102 1.1093 1.3062 1.3397 1.9465 3.7909 1.6043 0.6198 1.0889 3.5687 0.9988 1.1393 0.7159 0.8127 0.9595 1.3430 0.7385 2.1087 2.2082 0.9271 2.5296 1.7437 1.0174 1.5594 1.4491 1.6814 1.6357 1.9717 1.7753 1.4642 1.1870 1.6799 1.4712 1.5771 1.9021 2.0728 2.5060 1.8180 1.6709 1.4112 1.7225 3.0817 1.6949 1.2917 1.7048 1.5175 1.4647 2.0249 1.7964 3.3706 3.5462 3.2635 1.4134 1.4480 1.3845 1.3929 1.5139 1.4481 1.5165 3.9090 6.1575 4.8306 9.4272 9.6691 3.1719 10.6803 5.6924 5.6982 5.5769 5.5774 5.6135 5.9593 6.0466 6.0850 6.0844 6.1793 6.2174 6.2297 6.2736 6.3327 6.3555 6.3821 6.4729 8.0244 8.2797 9.1280 0.5007 1.6061 0.3424 0.1274 0.9081 1.2765 4.0382 0.7060 1.2036 0.1685 0.4076 0.4070 1.2973 4.4874 207.6058 21.1939 3.5523 0.0927 0.3904 0.1123 5.9176 2.5327 0.5736 0.3119 2.5954 14.4010 13.6419 0.0444 17.9719 45.1432 16.1135 12.6889 7.3138 14.6055 11.7121 8.5590 1.1342 3.2610 6.2084 0.5061 0.1863 16.5730 10.1083 27.8493 6.1666 22.9425 2.8276 2.4771 2.4002 4.4058 0.7093 5.9116 34.2884 0.5914 5.8713 28.1603 5.3510 24.5469 12.4960 9.3918 12.5770 24.7415 14.7445 0.4033 6.8815 10.1638 22.3529 4.2222 2.0048 11.6013 14.8961 7.7099 11.3517 6.8899 19.9976 17.2019 22.8557 5.2378 11.8265 11.5177 0.3638 22.4948 20.5340 3.2581 140.3316 253.0292 28.0320 6.7591 7.4216 10.9605 9.5786 8.6434 1.2516 24.7240 529.5254 205.0074 1351.9053 84.2567 288.3700 4.8637 5.4348 40.5290 36.5502 29.2996 11.3475 9.8939 25.5070 18.9918 11.4032 36.6770 24.3733 17.9233 16.6219 20.9460 9.7041 12.2986 26.6882 98.8321 47.2028 57.6391 0.11 -0.05 0.21 -0.01 0.04 -0.09 0.02 0.01 -0.02 -0.02 0.04 -0.06 0.01 -0.00 0.02 -0.02 0.03 -0.02 0.05 -0.00 -0.13 -0.00 0.04 -0.10 0.04 -0.01 -0.11 -0.02 0.03 -0.03 0.00 0.00 -0.04 0.07 0.01 -0.21 -0.06 0.04 0.03 -0.01 -0.01 0.02 -0.08 0.03 0.09 -0.05 0.01 0.09 -0.00 0.03 -0.05 -0.12 0.05 0.17 0.02 -0.01 0.02 -0.01 0.02 -0.02 0.05 -0.06 0.08 0.00 -0.20 0.06 0.08 -0.04 -0.11 -0.03 0.08 -0.13 0.03 0.02 -0.14 0.08 -0.05 -0.11 0.05 0.05 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Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C16H20FN5)] 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 0 281.2031031999998 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction indaziflam CONF14 gas Redundant internal coordinates found in file. 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0.4388413 0.1501169 0.1356828 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= 604 RedAO= T EigKep= 1.16D-06 NBF= 604 NBsUse= 601 1.00D-06 EigRej= 6.58D-07 NBFU= 601 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= 623 623 623 623 623 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -995.721965279950 -995.721965280 1 9.915438857734e+02 -5.872308776644e+03 2.109591742397e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323825034 LenY= 11323432532 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. PT228.900S 2024-09-12T12:45:07.000 -24.65225 -14.34421 -14.34208 -14.30828 -14.30770 -14.30434 -10.28876 -10.28654 -10.25446 -10.25264 -10.21532 -10.18526 -10.17984 -10.17776 -10.17709 -10.17569 -10.17470 -10.17386 -10.17353 -10.16963 -10.16882 -10.15486 -1.18357 -1.03712 -0.97229 -0.93821 -0.89460 -0.87277 -0.86406 -0.82487 -0.77866 -0.76889 -0.75614 -0.71638 -0.70180 -0.68830 -0.65835 -0.65193 -0.62187 -0.60680 -0.59218 -0.57745 -0.56687 -0.55627 -0.51804 -0.51538 -0.49329 -0.48845 -0.47737 -0.47621 -0.46883 -0.46048 -0.45648 -0.44956 -0.43385 -0.42529 -0.42383 -0.41312 -0.40588 -0.40210 -0.39944 -0.39738 -0.38776 -0.38443 -0.38265 -0.36196 -0.35553 -0.35129 -0.34800 -0.34382 -0.33736 -0.33382 -0.32931 -0.32288 -0.27542 -0.27030 -0.26293 -0.25722 -0.24361 -0.23561 -0.03609 -0.02100 -0.01205 -0.00814 -0.00408 0.00434 0.01121 0.01502 0.01703 0.02683 0.02806 0.03579 0.03933 0.04053 0.04329 0.04922 0.05481 0.05559 0.05885 0.06605 0.06698 0.06793 0.07642 0.07836 0.08313 0.08582 0.08919 0.09390 0.09675 0.10122 0.10222 0.10751 0.10861 0.11593 0.11878 0.11979 0.12539 0.12751 0.12990 0.13342 0.13621 0.13887 0.14049 0.14866 0.15109 0.15462 0.15876 0.15984 0.16375 0.16815 0.17017 0.17259 0.17388 0.17682 0.18097 0.18640 0.18771 0.19062 0.19328 0.19511 0.19643 0.19889 0.20137 0.20734 0.20957 0.21023 0.21099 0.21593 0.21755 0.22128 0.22613 0.22837 0.22957 0.23077 0.23484 0.23871 0.24153 0.24620 0.24705 0.24926 0.25100 0.25324 0.25494 0.25700 0.25797 0.26146 0.26563 0.26833 0.27361 0.27567 0.27850 0.28303 0.28824 0.28870 0.29616 0.29745 0.30211 0.30409 0.30621 0.30716 0.31196 0.31443 0.32186 0.32277 0.33043 0.33621 0.33944 0.34251 0.34502 0.34936 0.35313 0.35663 0.36550 0.36818 0.37180 0.37556 0.37820 0.38319 0.38597 0.39525 0.39816 0.40800 0.41133 0.41649 0.42070 0.43007 0.43549 0.44329 0.45750 0.46119 0.46312 0.46744 0.47102 0.47393 0.48361 0.48645 0.49767 0.50317 0.51315 0.51517 0.52582 0.53668 0.54180 0.54514 0.56312 0.57041 0.57354 0.57492 0.57759 0.58494 0.58933 0.59220 0.59827 0.60045 0.62128 0.62743 0.63427 0.64018 0.64564 0.64879 0.65218 0.65823 0.66279 0.66969 0.67032 0.67327 0.67778 0.68360 0.68802 0.69210 0.69565 0.70099 0.70567 0.71032 0.71059 0.71607 0.72287 0.72828 0.73296 0.73783 0.74061 0.74395 0.75287 0.76177 0.76883 0.77817 0.78047 0.78606 0.79057 0.79917 0.80231 0.81121 0.82130 0.82512 0.83681 0.84222 0.85463 0.85809 0.86803 0.87221 0.87598 0.89108 0.89677 0.90787 0.91304 0.91804 0.92715 0.93188 0.93584 0.94775 0.94993 0.95575 0.96082 0.97074 0.98185 0.98354 0.98469 0.99495 1.00122 1.01035 1.02040 1.02748 1.04167 1.04433 1.05011 1.05885 1.06350 1.07668 1.08589 1.08689 1.09766 1.11656 1.12274 1.12740 1.15581 1.15881 1.18334 1.19540 1.19893 1.21834 1.24109 1.26701 1.27873 1.28566 1.29565 1.31715 1.32246 1.33284 1.34178 1.34893 1.36592 1.37387 1.37564 1.38638 1.40119 1.40612 1.40965 1.43206 1.44582 1.45401 1.45901 1.46078 1.48055 1.48438 1.50353 1.51105 1.51772 1.52072 1.52438 1.52878 1.53031 1.54048 1.54461 1.55034 1.55682 1.56717 1.57261 1.58147 1.58938 1.59633 1.60163 1.60289 1.60695 1.61527 1.61875 1.62877 1.63839 1.64046 1.64651 1.65969 1.66229 1.66807 1.67668 1.68170 1.69178 1.70827 1.70941 1.72115 1.72673 1.73160 1.74086 1.74374 1.74988 1.75512 1.76537 1.77125 1.78362 1.79641 1.80626 1.81906 1.82510 1.83203 1.83944 1.84739 1.86312 1.88222 1.88576 1.89184 1.91000 1.91648 1.93358 1.93868 1.95776 1.96326 1.97174 1.97653 1.98413 1.98674 2.00692 2.02604 2.03625 2.03824 2.04749 2.05403 2.06901 2.08013 2.09082 2.10037 2.11973 2.13009 2.14869 2.16198 2.16808 2.17390 2.18352 2.18652 2.19346 2.20665 2.21305 2.22517 2.23839 2.25475 2.26129 2.28528 2.29988 2.30310 2.31880 2.33231 2.34358 2.35015 2.36969 2.39343 2.40237 2.40587 2.42261 2.43659 2.44527 2.46277 2.47468 2.48607 2.49536 2.51006 2.51409 2.53242 2.54382 2.55095 2.55430 2.55898 2.56403 2.56723 2.57408 2.57697 2.59000 2.59879 2.61550 2.62327 2.62470 2.62938 2.63182 2.65079 2.66049 2.66714 2.68326 2.68941 2.69769 2.71098 2.72023 2.72504 2.73437 2.74924 2.76097 2.76438 2.77537 2.78361 2.79495 2.80604 2.81058 2.81959 2.82994 2.84146 2.84907 2.85146 2.86583 2.87512 2.88394 2.89254 2.90000 2.91121 2.91513 2.92091 2.92713 2.93617 2.94634 2.95226 2.96516 2.98423 3.00805 3.01208 3.03016 3.07071 3.08537 3.09154 3.10347 3.11099 3.12437 3.15109 3.16909 3.21206 3.24131 3.25348 3.29834 3.32709 3.36942 3.40747 3.41157 3.45518 3.47108 3.47920 3.53472 3.59365 3.61813 3.62766 3.65507 3.68381 3.69186 3.70951 3.74224 3.76894 3.79005 3.79844 3.80385 3.80827 3.82107 3.82530 3.83161 3.84363 3.85984 3.87639 3.92841 3.95537 3.96023 3.96342 3.97797 4.00848 4.03354 4.05755 4.15371 4.19061 4.20153 4.26451 4.29515 4.36077 4.37588 4.40220 4.41622 4.47098 4.52996 4.77493 4.78175 4.83616 4.86143 4.86957 4.91105 5.15817 5.29785 5.30034 6.40532 6.47210 6.65073 23.58421 23.78099 23.83206 23.85678 23.88099 23.89337 23.91525 23.92378 23.93007 23.96164 23.97790 23.98527 23.99215 24.08593 24.10819 24.19021 35.51930 35.65216 35.67454 35.74510 35.75809 66.84563 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 F 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 -0.125955 -0.144863 -0.001860 -0.120155 -0.129017 -0.408667 0.366576 -0.756478 -0.974073 0.028533 0.645000 -0.602448 -0.030124 0.103643 0.479031 -0.938557 -0.136329 -0.397316 -0.125700 0.291655 -0.035707 -0.415566 0.141795 0.206705 0.173604 0.160925 0.157346 0.148476 0.137773 0.306144 0.125318 0.115815 0.167787 0.140088 0.143132 0.170841 0.168104 0.153656 0.156756 0.269340 0.266341 0.118431 -0.00000 0.7691 -2.4710 -1.0463 2.7914 -120.3305 -127.8640 -125.1915 10.7353 2.5246 1.0602 4.1315 -3.4020 -0.7295 10.7353 2.5246 1.0602 -52.9565 -23.4883 -0.3650 -7.4998 -45.9139 -6.1068 -44.8409 -10.5870 -22.9589 -30.5640 -7425.3067 -2128.8785 -1226.6509 161.0667 110.3882 108.2833 78.5188 -35.5295 68.9021 -1565.4293 -1450.4308 -508.5446 76.4617 94.2620 36.5340 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA ALCAMI 2024-09-12T00:00:00.000 0 Wavefunction indaziflam CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-995.7219653 RMSD=1.579e-09 Dipole=-0.2786946,-0.9983268,0.3629865 Quadrupole=3.4766561,-2.8791159,-0.5975402,-7.8947604,1.5518054,-0.8994181 PG=C01 [X(C16H20F1N5)] 0 3.332286617 2.4184065463 -0.9957637993 0 -0.1476479573 -0.5504881431 0.8437500824 0 1.7471259934 0.2762389048 -0.2087592912 0 1.8384602505 -1.6375980946 1.2201224559 0 3.8266996518 -0.8033086962 0.186876467 0 3.8657006708 -2.6899978691 1.5112642021 0 -1.3281164541 1.6135111508 1.4105643496 0 -1.0260204256 0.5025519627 0.3642474567 0 -2.7107041955 2.1579137512 0.9750672106 0 -2.4044992937 0.0081641657 -0.0185736173 0 -3.3661439553 0.9603938671 0.3263296464 0 -0.2260219305 2.6577935584 1.5457177579 0 -2.7576887832 -1.1795479424 -0.6450767642 0 -4.7038087074 0.7202883615 0.0358544568 0 -4.1039737563 -1.4381975124 -0.936745474 0 -5.0614512059 -0.4757747745 -0.5916008182 0 1.1813027584 -0.6329335411 0.6114541048 0 -4.5143511121 -2.7422590551 -1.5788504283 0 3.0587666576 0.1356007556 -0.3602936344 0 3.1466359416 -1.680401971 0.9621729353 0 3.7564488041 1.1100536582 -1.2896953283 0 3.4475627522 0.817889096 -2.7477074979 0 -1.4629639719 1.1020927687 2.373004822 0 -0.5320379537 0.9481886664 -0.5038897934 0 -2.582498384 2.9649894216 0.2414911819 0 -3.2849279057 2.5706562267 1.8088446795 0 -0.0618600676 3.175691092 0.5962926769 0 0.7221724548 2.1958597228 1.8306990756 0 -0.4830349892 3.4043481225 2.3029898422 0 -0.5183799534 -1.2273351109 1.495120212 0 -1.9933258035 -1.906011133 -0.9049673451 0 -5.4665657267 1.4475321299 0.2948065154 0 -4.6718499509 -3.518567053 -0.8219208288 0 -5.4465581804 -2.6365094467 -2.1387149486 0 -3.7464243736 -3.1071722407 -2.2655319478 0 4.8288479096 1.0700053692 -1.088729394 0 2.3699636073 0.8740363295 -2.9128143197 0 3.7973431928 -0.1837027773 -3.0109946965 0 3.9505319529 1.5463386774 -3.3867699434 0 4.8685746339 -2.6600893861 1.43842995 0 3.4282087948 -3.2819548876 2.1969802343 0 -6.1063868043 -0.6674688706 -0.8144900716 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C16H20FN5)] 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 0 281.2031031999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3323,2.4184,-.9958;-.1476,-.5505,.8438;1.7471,.2762,-.2088;1.8385,-1.6376,1.2201;3.8267,-.8033,.1869;3.8657,-2.69,1.5113;-1.3281,1.6135,1.4106;-1.026,.5026,.3642;-2.7107,2.1579,.9751;-2.4045,.0082,-.0186;-3.3661,.9604,.3263;-.226,2.6578,1.5457;-2.7577,-1.1795,-.6451;-4.7038,.7203,.0359;-4.104,-1.4382,-.9367;-5.0615,-.4758,-.5916;1.1813,-.6329,.6115;-4.5144,-2.7423,-1.5789;3.0588,.1356,-.3603;3.1466,-1.6804,.9622;3.7564,1.1101,-1.2897;3.4476,.8179,-2.7477;-1.463,1.1021,2.373;-.532,.9482,-.5039;-2.5825,2.965,.2415;-3.2849,2.5707,1.8088;-.0619,3.1757,.5963;.7222,2.1959,1.8307;-.483,3.4043,2.303;-.5184,-1.2273,1.4951;-1.9933,-1.906,-.905;-5.4666,1.4475,.2948;-4.6719,-3.5186,-.8219;-5.4466,-2.6365,-2.1387;-3.7464,-3.1072,-2.2655;4.8288,1.07,-1.0887;2.37,.874,-2.9128;3.7973,-.1837,-3.011;3.9505,1.5463,-3.3868;4.8686,-2.6601,1.4384;3.4282,-3.282,2.197;-6.1064,-.6675,-.8145; 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 indaziflam CONF14 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 19 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 18.9984033 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 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 6.7500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 626 A 604 A 604 952 626 80 80 1775.4905189623 42 42 42 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 -0.0393357683 0.000000 4.930324 0.000000 2.778667 2.319789 0.000000 4.857246 2.295232 2.390150 0.000000 3.467352 4.036191 2.376253 2.390969 0.000000 5.715375 4.596743 4.030558 2.302610 2.305454 0.000000 5.306376 2.529363 3.723926 4.542377 5.823277 6.745818 0.000000 4.951259 1.452706 2.840756 3.676685 5.028481 5.952895 1.555722 0.000000 6.361585 3.731212 4.981405 5.929659 7.219954 8.187726 1.548412 2.439566 0.000000 6.298800 2.479732 4.164616 4.716525 6.287173 6.995419 2.403783 1.513663 2.387992 0.000000 6.981598 3.592938 5.186513 5.885264 7.407232 8.187124 2.399100 2.384792 1.511461 1.396589 0.000000 4.379269 3.285114 3.555743 4.776870 5.500021 6.733666 1.524272 2.584751 2.597916 3.770054 3.772060 0.000000 7.082094 3.069957 4.754266 4.981301 6.647396 7.127451 3.751069 2.616653 3.710219 1.388492 2.427591 5.092554 0.000000 8.278084 4.798559 6.470825 7.054318 8.666818 9.340416 3.752729 3.698835 2.630846 2.407677 1.389739 5.107268 2.803645 0.000000 8.377043 4.428398 6.140409 6.324900 8.034998 8.430627 4.746385 3.864309 4.304445 2.413134 2.809447 6.162652 1.401590 2.442297 0.000000 8.887883 5.119695 6.860672 7.227790 8.928187 9.434981 4.723512 4.260924 3.862224 2.760788 2.404006 6.145629 2.409456 1.397203 1.400766 0.000000 4.064549 1.351617 1.348889 1.345988 2.684664 3.499595 3.461542 2.494537 4.802995 3.696744 4.826931 3.698959 4.170529 6.066058 5.565925 6.359561 0.000000 9.409686 5.453526 7.084813 7.029419 8.743595 8.931786 6.169394 5.145180 5.812687 3.801416 4.319459 7.570552 2.529795 3.825232 1.510392 2.531982 6.456560 0.000000 2.385338 3.493069 1.327834 2.670411 1.330664 3.483946 4.956299 4.164745 6.257774 5.475426 6.513924 4.558966 5.970081 7.794637 7.356221 8.146485 2.249402 8.192623 0.000000 4.546231 3.484686 2.675473 1.334052 1.353833 1.355669 5.574435 4.746985 7.002947 5.884575 7.056515 5.525874 6.139638 8.261408 7.499060 8.440263 2.254491 8.140950 2.248223 0.000000 1.406448 4.748785 2.429207 4.186580 2.417882 4.722044 5.779072 5.096724 6.931899 6.386485 7.305153 5.127879 6.934825 8.572337 8.270695 8.986520 3.644688 9.128530 1.516610 3.637228 0.000000 2.375763 5.262752 3.103406 4.935818 3.373990 5.533439 6.382112 5.458631 7.319766 6.507723 7.476404 5.942556 6.849522 8.614093 8.086731 8.872749 4.304043 8.799600 2.513250 4.482770 1.518740 0.000000 6.006306 2.607623 4.201454 4.442347 6.032433 6.596758 1.098191 2.141372 2.150777 2.793352 2.798402 2.152820 3.998876 4.013866 4.937859 4.922160 3.620155 6.301362 5.371320 5.566070 6.376340 7.100404 0.000000 4.163710 2.051809 2.394412 3.908679 4.747999 6.052880 2.177505 1.093743 2.897816 2.150649 2.953230 2.686501 3.082324 4.212711 4.317514 4.748784 2.584468 5.534778 3.684399 4.753049 4.362890 4.570440 3.027678 0.000000 6.067473 4.318541 5.116420 6.456501 7.435111 8.670091 2.183277 2.915697 1.098154 2.973572 2.153997 2.710785 4.241920 3.095307 4.805329 4.321818 5.219973 6.294314 6.339673 7.410939 6.779939 7.064488 3.044190 2.971105 0.000000 7.188639 4.529401 5.886989 6.656208 8.036770 8.882259 2.214467 3.386234 1.093286 3.268177 2.190295 3.071438 4.512620 2.929262 4.927475 4.266019 5.625295 6.419893 7.132820 7.755860 7.830408 8.316297 2.407178 3.944559 1.762244 0.000000 3.824703 3.735372 3.511034 5.212306 5.578616 7.118231 2.169528 2.851162 2.862816 3.987386 3.987319 1.093881 5.270351 5.281172 6.322725 6.303983 4.006408 7.718682 4.460439 5.831805 4.733212 5.390512 3.069138 2.528485 2.554192 3.496358 0.000000 3.853714 3.045174 2.982426 4.039097 4.619010 5.818540 2.172401 2.841470 3.538105 4.240507 4.528116 1.092552 5.443554 5.902546 6.645059 6.815825 3.114391 7.964372 3.808515 4.653790 4.485830 5.503486 2.503047 2.929169 3.746731 4.024649 1.760266 0.000000 5.139118 4.228782 4.589942 5.655366 6.384052 7.528571 2.172023 3.531852 2.877410 4.540457 4.265257 1.094011 5.905696 5.491722 6.859835 6.663025 4.683050 8.312700 5.506555 6.389600 6.012021 6.902819 2.503107 3.730106 2.974989 2.964764 1.772706 1.770883 0.000000 5.858632 1.009875 3.208809 2.408036 4.557523 4.621667 2.955204 2.128164 4.066528 2.715727 3.776505 3.896442 3.097940 4.841540 4.337616 5.055566 2.005767 5.264226 4.253955 3.731172 5.611840 6.157372 2.662547 2.954510 4.838156 4.709241 4.516961 3.656480 4.701744 0.000000 6.860829 2.881316 4.386103 4.389833 6.023352 6.386000 4.265118 2.889249 4.534826 2.149145 3.408372 5.473348 1.086068 3.889642 2.162104 3.399584 3.741461 2.740255 5.476174 5.473237 6.504196 6.357562 4.480522 3.231514 5.038664 5.391991 5.639862 5.628778 6.385286 2.897669 0.000000 8.945835 5.708267 7.325493 7.983586 9.562568 10.280570 4.289432 4.540512 2.926118 3.397976 2.156402 5.522030 3.888823 1.085236 3.420645 2.156141 6.973002 4.687393 8.650527 9.187850 9.364216 9.440076 4.524054 5.023627 3.259350 2.883273 5.682277 6.420237 5.718173 5.751540 4.974847 0.000000 9.967150 5.661480 7.481963 7.077579 8.978622 8.889322 6.519415 5.555940 6.268787 4.268967 4.804627 7.969851 3.027589 4.324892 2.159538 3.076267 6.681380 1.095629 8.563205 8.227427 9.627002 9.404168 6.469544 6.098450 6.894399 6.776660 8.250844 8.293765 8.673984 5.279179 3.127575 5.151776 0.000000 10.194441 6.428455 7.997370 8.084003 9.734594 10.002168 6.900842 5.971573 6.337746 4.554494 4.831385 8.298113 3.403485 4.067987 2.164074 2.685264 7.450254 1.092539 9.120742 9.185458 9.972608 9.560812 7.085322 6.298827 6.726441 6.882619 8.381940 8.784149 8.992067 6.283110 3.739061 4.754137 1.764127 0.000000 9.069315 5.399580 6.771771 6.745396 8.286996 8.507801 6.453429 5.229383 6.268599 4.068772 4.838125 7.755881 2.705404 4.567540 2.163098 3.384611 6.219437 1.092888 7.775354 7.743903 8.662007 8.209266 6.666943 5.466408 6.671659 7.003660 7.825626 8.054168 8.597732 5.300619 2.523347 5.500868 1.763426 1.768633 0.000000 2.016562 5.579067 3.301730 4.648046 2.478059 4.671750 6.667089 6.059095 7.892252 7.388779 8.316989 5.917186 7.925456 9.605131 9.279520 10.022704 4.369807 10.102918 2.130004 3.821096 1.091802 2.173412 7.181332 5.394068 7.764567 8.745356 5.585001 5.162886 6.720790 6.367645 7.445300 10.394818 10.554120 10.973818 9.610878 0.000000 2.643147 4.741246 2.838521 4.865385 3.813614 5.874695 5.737092 4.733903 6.525117 5.649943 6.588053 5.458886 5.970985 7.665282 7.152841 7.901642 4.013021 7.889920 2.745013 4.705731 2.147687 1.091619 6.533240 3.772271 6.232865 7.559787 4.850280 5.192625 6.461168 5.673463 5.549631 8.486985 8.558851 8.603556 7.326609 3.067866 0.000000 3.323914 5.527797 3.502493 4.883993 3.257477 5.170785 7.003606 5.926891 7.982890 6.888704 7.985126 6.710082 7.039724 9.075796 8.264810 9.187873 4.490836 8.813711 2.770138 4.295299 2.153683 1.093093 7.636200 5.129356 7.822743 8.998662 6.260311 6.209750 7.709357 6.326113 6.397933 9.970419 9.361656 9.603481 8.124704 2.516126 1.779287 0.000000 2.619091 6.252125 4.070369 5.985128 4.278683 6.476456 7.133236 6.318678 7.985719 7.355076 8.225824 6.558077 7.742581 9.343143 8.932253 9.649754 5.329508 9.659963 3.456152 5.474615 2.150752 1.091796 7.916963 5.363042 7.606401 8.966355 5.883780 6.169778 7.448629 7.176161 7.308044 10.111652 10.323623 10.361427 9.063966 2.505858 1.781803 1.776997 0.000000 5.837517 5.474171 4.591154 3.205423 2.469721 1.005960 7.527511 6.775132 8.992960 7.882895 9.063954 7.365209 8.043189 10.248156 9.361683 10.368108 4.288266 9.856471 3.785062 2.037567 4.784712 5.624887 7.424003 6.779299 9.412368 9.694200 7.686008 6.397403 8.134162 5.574520 7.290118 11.180141 9.842046 10.917806 9.388153 4.505743 6.137298 5.203596 6.466792 0.000000 6.534289 4.698818 4.612414 2.487059 3.216053 1.005991 6.870711 6.125484 8.292858 7.053655 8.225575 7.004153 7.124797 9.317624 8.363818 9.366171 3.818350 8.810927 4.284370 2.041814 5.617329 6.423319 6.570725 6.393150 8.886892 8.914590 7.512920 6.120723 7.746981 4.504401 6.395963 10.251991 8.647584 9.898300 8.451031 5.630030 6.670993 6.071114 7.400237 1.742633 0.000000 9.931971 6.186276 7.933168 8.258414 9.984357 10.437542 5.743310 5.344950 4.766127 3.846288 3.385312 7.155882 3.391859 2.148530 2.149099 1.085503 7.425963 2.724625 9.211474 9.476339 10.032992 9.860100 5.903630 5.812073 5.169878 5.032690 7.300445 7.862881 7.610549 6.072361 4.296445 2.472476 3.191663 2.462939 3.691490 11.075802 8.867227 10.155911 10.614103 11.379629 10.335038 0.000000 C16H20FN5 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 0 281.2031031999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4514,2.2675,1.1371;.0926,-.5157,-.8634;-1.8155,.2087,.2393;-1.8665,-1.6375,-1.2779;-3.8683,-.9072,-.1935;-3.8669,-2.7297,-1.6054;1.2101,1.7039,-1.3348;.9461,.537,-.3403;2.5809,2.2645,-.883;2.3403,.0628,.0098;3.2733,1.056,-.2959;.0794,2.723,-1.4132;2.7301,-1.1431,.577;4.6191,.839,-.0258;4.085,-1.3785,.8474;5.0136,-.3752,.542;-1.2318,-.6451,-.6267;4.5353,-2.6997,1.4244;-3.1216,.0254,.3925;-3.171,-1.7279,-1.0138;-3.838,.9356,1.3715;-3.5101,.5836,2.812;1.3512,1.2423,-2.3212;.4471,.9277,.5511;2.4368,3.0324,-.1112;3.1374,2.7316,-1.7;-.0913,3.1909,-.4393;-.8583,2.2494,-1.7136;.3103,3.5112,-2.136;.4763,-1.1508,-1.5485;1.9875,-1.9015,.8072;5.3601,1.5981,-.255;4.7077,-3.4349,.6306;5.4686,-2.5952,1.9826;3.7828,-3.1173,2.098;-4.9105,.876,1.1758;-2.4331,.6612,2.9726;-3.8308,-.4384,3.0299;-4.0275,1.2672,3.4881;-4.8696,-2.7306,-1.5247;-3.419,-3.2766,-2.3212;6.065,-.5487,.7488; 0.4388413 0.1501169 0.1356828 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= 604 RedAO= T EigKep= 1.16D-06 NBF= 604 NBsUse= 601 1.00D-06 EigRej= 6.58D-07 NBFU= 601 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= 623 623 623 623 623 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -995.721965279949 -995.721965280 1 9.915438857734e+02 -5.872308776644e+03 2.109591742397e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323825034 LenY= 11323432532 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.7577 260.60 0.0390 0.000 75 81 -0.17402 76 81 -0.11649 79 81 0.29779 80 81 0.58459 -995.547123848 2 Singlet-A 4.9981 248.06 0.0437 0.000 75 81 -0.12845 76 81 -0.11708 78 81 -0.17176 78 83 -0.18796 79 81 -0.27774 79 82 -0.10144 79 83 0.20119 80 82 0.49149 3 Singlet-A 5.0160 247.18 0.0073 0.000 75 81 0.26749 76 81 0.29405 77 81 -0.10279 78 81 0.20194 78 83 -0.12275 79 81 0.34899 80 82 0.32462 4 Singlet-A 5.1051 242.86 0.0055 0.000 75 81 -0.20658 76 81 0.58509 77 81 -0.11336 79 81 -0.22859 80 81 0.19688 5 Singlet-A 5.1583 240.36 0.0010 0.000 75 81 0.50488 77 81 -0.13065 78 81 0.13042 79 81 -0.31542 80 81 0.31052 6 Singlet-A 5.3692 230.92 0.0076 0.000 79 82 0.59093 79 83 -0.10771 80 82 0.21192 80 83 -0.23140 7 Singlet-A 5.4131 229.04 0.0006 0.000 77 81 0.44594 77 84 0.11553 78 81 0.44598 79 81 -0.19871 8 Singlet-A 5.5547 223.20 0.1512 0.000 78 81 0.10517 78 82 0.18688 79 82 0.17398 79 83 0.14944 80 83 0.57640 80 84 0.11626 9 Singlet-A 5.6020 221.32 0.0431 0.000 75 81 0.22015 76 81 0.15000 77 81 0.39595 78 81 -0.26972 80 84 0.37592 10 Singlet-A 5.6374 219.93 0.0058 0.000 75 81 -0.13876 75 84 -0.10190 76 84 -0.16892 77 81 -0.24816 78 81 0.30845 78 82 -0.10934 78 83 -0.10452 80 84 0.43686 80 85 0.13182 PT15870.400S 2024-09-12T13:21:36.000 -24.65225 -14.34421 -14.34208 -14.30828 -14.30770 -14.30434 -10.28876 -10.28654 -10.25446 -10.25264 -10.21532 -10.18526 -10.17984 -10.17776 -10.17709 -10.17569 -10.17470 -10.17386 -10.17353 -10.16963 -10.16882 -10.15486 -1.18357 -1.03712 -0.97229 -0.93821 -0.89460 -0.87277 -0.86406 -0.82487 -0.77866 -0.76889 -0.75614 -0.71638 -0.70180 -0.68830 -0.65835 -0.65193 -0.62187 -0.60680 -0.59218 -0.57745 -0.56687 -0.55627 -0.51804 -0.51538 -0.49329 -0.48845 -0.47737 -0.47621 -0.46883 -0.46048 -0.45648 -0.44956 -0.43385 -0.42529 -0.42383 -0.41312 -0.40588 -0.40210 -0.39944 -0.39738 -0.38776 -0.38443 -0.38265 -0.36196 -0.35553 -0.35129 -0.34800 -0.34382 -0.33736 -0.33382 -0.32931 -0.32288 -0.27542 -0.27030 -0.26293 -0.25722 -0.24361 -0.23561 -0.03609 -0.02100 -0.01205 -0.00814 -0.00408 0.00434 0.01121 0.01502 0.01703 0.02683 0.02806 0.03579 0.03933 0.04053 0.04329 0.04922 0.05481 0.05559 0.05885 0.06605 0.06698 0.06793 0.07642 0.07836 0.08313 0.08582 0.08919 0.09390 0.09675 0.10122 0.10222 0.10751 0.10861 0.11593 0.11878 0.11979 0.12539 0.12751 0.12990 0.13342 0.13621 0.13887 0.14049 0.14866 0.15109 0.15462 0.15876 0.15984 0.16375 0.16815 0.17017 0.17259 0.17388 0.17682 0.18097 0.18640 0.18771 0.19062 0.19328 0.19511 0.19643 0.19889 0.20137 0.20734 0.20957 0.21023 0.21099 0.21593 0.21755 0.22128 0.22613 0.22837 0.22957 0.23077 0.23484 0.23871 0.24153 0.24620 0.24705 0.24926 0.25100 0.25324 0.25494 0.25700 0.25797 0.26146 0.26563 0.26833 0.27361 0.27567 0.27850 0.28303 0.28824 0.28870 0.29616 0.29745 0.30211 0.30409 0.30621 0.30716 0.31196 0.31443 0.32186 0.32277 0.33043 0.33621 0.33944 0.34251 0.34502 0.34936 0.35313 0.35663 0.36550 0.36818 0.37180 0.37556 0.37820 0.38319 0.38597 0.39525 0.39816 0.40800 0.41133 0.41649 0.42070 0.43007 0.43549 0.44329 0.45750 0.46119 0.46312 0.46744 0.47102 0.47393 0.48361 0.48645 0.49767 0.50317 0.51315 0.51517 0.52582 0.53668 0.54180 0.54514 0.56312 0.57041 0.57354 0.57492 0.57759 0.58494 0.58933 0.59220 0.59827 0.60045 0.62128 0.62743 0.63427 0.64018 0.64564 0.64879 0.65218 0.65823 0.66279 0.66969 0.67032 0.67327 0.67778 0.68360 0.68802 0.69210 0.69565 0.70099 0.70567 0.71032 0.71059 0.71607 0.72287 0.72828 0.73296 0.73783 0.74061 0.74395 0.75287 0.76177 0.76883 0.77817 0.78047 0.78606 0.79057 0.79917 0.80231 0.81121 0.82130 0.82512 0.83681 0.84222 0.85463 0.85809 0.86803 0.87221 0.87598 0.89108 0.89677 0.90787 0.91304 0.91804 0.92715 0.93188 0.93584 0.94775 0.94993 0.95575 0.96082 0.97074 0.98185 0.98354 0.98469 0.99495 1.00122 1.01035 1.02040 1.02748 1.04167 1.04433 1.05011 1.05885 1.06350 1.07668 1.08589 1.08689 1.09766 1.11656 1.12274 1.12740 1.15581 1.15881 1.18334 1.19540 1.19893 1.21834 1.24109 1.26701 1.27873 1.28566 1.29565 1.31715 1.32246 1.33284 1.34178 1.34893 1.36592 1.37387 1.37564 1.38638 1.40119 1.40612 1.40965 1.43206 1.44582 1.45401 1.45901 1.46078 1.48055 1.48438 1.50353 1.51105 1.51772 1.52072 1.52438 1.52878 1.53031 1.54048 1.54461 1.55034 1.55682 1.56717 1.57261 1.58147 1.58938 1.59633 1.60163 1.60289 1.60695 1.61527 1.61875 1.62877 1.63839 1.64046 1.64651 1.65969 1.66229 1.66807 1.67668 1.68170 1.69178 1.70827 1.70941 1.72115 1.72673 1.73160 1.74086 1.74374 1.74988 1.75512 1.76537 1.77125 1.78362 1.79641 1.80626 1.81906 1.82510 1.83203 1.83944 1.84739 1.86312 1.88222 1.88576 1.89184 1.91000 1.91648 1.93358 1.93868 1.95776 1.96326 1.97174 1.97653 1.98413 1.98674 2.00692 2.02604 2.03625 2.03824 2.04749 2.05403 2.06901 2.08013 2.09082 2.10037 2.11973 2.13009 2.14869 2.16198 2.16808 2.17390 2.18352 2.18652 2.19346 2.20665 2.21305 2.22517 2.23839 2.25475 2.26129 2.28528 2.29988 2.30310 2.31880 2.33231 2.34358 2.35015 2.36969 2.39343 2.40237 2.40587 2.42261 2.43659 2.44527 2.46277 2.47468 2.48607 2.49536 2.51006 2.51409 2.53242 2.54382 2.55095 2.55430 2.55898 2.56403 2.56723 2.57408 2.57697 2.59000 2.59879 2.61550 2.62327 2.62470 2.62938 2.63182 2.65079 2.66049 2.66714 2.68326 2.68941 2.69769 2.71098 2.72023 2.72504 2.73437 2.74924 2.76097 2.76438 2.77537 2.78361 2.79495 2.80604 2.81058 2.81959 2.82994 2.84146 2.84907 2.85146 2.86583 2.87512 2.88394 2.89254 2.90000 2.91121 2.91513 2.92091 2.92713 2.93617 2.94634 2.95226 2.96516 2.98423 3.00805 3.01208 3.03016 3.07071 3.08537 3.09154 3.10347 3.11099 3.12437 3.15109 3.16909 3.21206 3.24131 3.25348 3.29834 3.32709 3.36942 3.40747 3.41157 3.45518 3.47108 3.47920 3.53472 3.59365 3.61813 3.62766 3.65507 3.68381 3.69186 3.70951 3.74224 3.76894 3.79005 3.79844 3.80385 3.80827 3.82107 3.82530 3.83161 3.84363 3.85984 3.87639 3.92841 3.95537 3.96023 3.96342 3.97797 4.00848 4.03354 4.05755 4.15371 4.19061 4.20153 4.26451 4.29515 4.36077 4.37588 4.40220 4.41622 4.47098 4.52996 4.77493 4.78175 4.83616 4.86143 4.86957 4.91105 5.15817 5.29785 5.30034 6.40532 6.47210 6.65073 23.58421 23.78099 23.83206 23.85678 23.88099 23.89337 23.91525 23.92378 23.93007 23.96164 23.97790 23.98527 23.99215 24.08593 24.10819 24.19021 35.51930 35.65216 35.67454 35.74510 35.75809 66.84563 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 F 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 -0.125955 -0.144863 -0.001860 -0.120155 -0.129017 -0.408667 0.366576 -0.756478 -0.974073 0.028533 0.645000 -0.602448 -0.030124 0.103643 0.479031 -0.938557 -0.136329 -0.397316 -0.125700 0.291655 -0.035707 -0.415566 0.141795 0.206705 0.173604 0.160925 0.157346 0.148476 0.137773 0.306144 0.125318 0.115815 0.167787 0.140088 0.143132 0.170841 0.168104 0.153656 0.156756 0.269340 0.266341 0.118431 -0.00000 0.7691 -2.4710 -1.0463 2.7914 -120.3305 -127.8640 -125.1915 10.7353 2.5246 1.0602 4.1315 -3.4020 -0.7295 10.7353 2.5246 1.0602 -52.9565 -23.4883 -0.3650 -7.4998 -45.9139 -6.1068 -44.8409 -10.5870 -22.9589 -30.5640 -7425.3067 -2128.8785 -1226.6509 161.0667 110.3882 108.2833 78.5188 -35.5295 68.9021 -1565.4293 -1450.4308 -508.5446 76.4617 94.2620 36.5340 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA ALCAMI 2024-09-12T00:00:00.000 0 Electronic spectrum indaziflam CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-995.7219653 RMSD=1.585e-09 PG=C01 [X(C16H20F1N5)] 0 3.332286617 2.4184065463 -0.9957637993 0 -0.1476479573 -0.5504881431 0.8437500824 0 1.7471259934 0.2762389048 -0.2087592912 0 1.8384602505 -1.6375980946 1.2201224559 0 3.8266996518 -0.8033086962 0.186876467 0 3.8657006708 -2.6899978691 1.5112642021 0 -1.3281164541 1.6135111508 1.4105643496 0 -1.0260204256 0.5025519627 0.3642474567 0 -2.7107041955 2.1579137512 0.9750672106 0 -2.4044992937 0.0081641657 -0.0185736173 0 -3.3661439553 0.9603938671 0.3263296464 0 -0.2260219305 2.6577935584 1.5457177579 0 -2.7576887832 -1.1795479424 -0.6450767642 0 -4.7038087074 0.7202883615 0.0358544568 0 -4.1039737563 -1.4381975124 -0.936745474 0 -5.0614512059 -0.4757747745 -0.5916008182 0 1.1813027584 -0.6329335411 0.6114541048 0 -4.5143511121 -2.7422590551 -1.5788504283 0 3.0587666576 0.1356007556 -0.3602936344 0 3.1466359416 -1.680401971 0.9621729353 0 3.7564488041 1.1100536582 -1.2896953283 0 3.4475627522 0.817889096 -2.7477074979 0 -1.4629639719 1.1020927687 2.373004822 0 -0.5320379537 0.9481886664 -0.5038897934 0 -2.582498384 2.9649894216 0.2414911819 0 -3.2849279057 2.5706562267 1.8088446795 0 -0.0618600676 3.175691092 0.5962926769 0 0.7221724548 2.1958597228 1.8306990756 0 -0.4830349892 3.4043481225 2.3029898422 0 -0.5183799534 -1.2273351109 1.495120212 0 -1.9933258035 -1.906011133 -0.9049673451 0 -5.4665657267 1.4475321299 0.2948065154 0 -4.6718499509 -3.518567053 -0.8219208288 0 -5.4465581804 -2.6365094467 -2.1387149486 0 -3.7464243736 -3.1071722407 -2.2655319478 0 4.8288479096 1.0700053692 -1.088729394 0 2.3699636073 0.8740363295 -2.9128143197 0 3.7973431928 -0.1837027773 -3.0109946965 0 3.9505319529 1.5463386774 -3.3867699434 0 4.8685746339 -2.6600893861 1.43842995 0 3.4282087948 -3.2819548876 2.1969802343 0 -6.1063868043 -0.6674688706 -0.8144900716 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C16H20FN5)] 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 0 281.2031031999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3323,2.4184,-.9958;-.1476,-.5505,.8438;1.7471,.2762,-.2088;1.8385,-1.6376,1.2201;3.8267,-.8033,.1869;3.8657,-2.69,1.5113;-1.3281,1.6135,1.4106;-1.026,.5026,.3642;-2.7107,2.1579,.9751;-2.4045,.0082,-.0186;-3.3661,.9604,.3263;-.226,2.6578,1.5457;-2.7577,-1.1795,-.6451;-4.7038,.7203,.0359;-4.104,-1.4382,-.9367;-5.0615,-.4758,-.5916;1.1813,-.6329,.6115;-4.5144,-2.7423,-1.5789;3.0588,.1356,-.3603;3.1466,-1.6804,.9622;3.7564,1.1101,-1.2897;3.4476,.8179,-2.7477;-1.463,1.1021,2.373;-.532,.9482,-.5039;-2.5825,2.965,.2415;-3.2849,2.5707,1.8088;-.0619,3.1757,.5963;.7222,2.1959,1.8307;-.483,3.4043,2.303;-.5184,-1.2273,1.4951;-1.9933,-1.906,-.905;-5.4666,1.4475,.2948;-4.6719,-3.5186,-.8219;-5.4466,-2.6365,-2.1387;-3.7464,-3.1072,-2.2655;4.8288,1.07,-1.0887;2.37,.874,-2.9128;3.7973,-.1837,-3.011;3.9505,1.5463,-3.3868;4.8686,-2.6601,1.4384;3.4282,-3.282,2.197;-6.1064,-.6675,-.8145; 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 indaziflam CONF14 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 19 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 18.9984033 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 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 6.7500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1170 A 1038 A 1038 1496 1170 80 80 1775.4905189623 42 42 42 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 -0.0393357683 0.000000 4.930324 0.000000 2.778667 2.319789 0.000000 4.857246 2.295232 2.390150 0.000000 3.467352 4.036191 2.376253 2.390969 0.000000 5.715375 4.596743 4.030558 2.302610 2.305454 0.000000 5.306376 2.529363 3.723926 4.542377 5.823277 6.745818 0.000000 4.951259 1.452706 2.840756 3.676685 5.028481 5.952895 1.555722 0.000000 6.361585 3.731212 4.981405 5.929659 7.219954 8.187726 1.548412 2.439566 0.000000 6.298800 2.479732 4.164616 4.716525 6.287173 6.995419 2.403783 1.513663 2.387992 0.000000 6.981598 3.592938 5.186513 5.885264 7.407232 8.187124 2.399100 2.384792 1.511461 1.396589 0.000000 4.379269 3.285114 3.555743 4.776870 5.500021 6.733666 1.524272 2.584751 2.597916 3.770054 3.772060 0.000000 7.082094 3.069957 4.754266 4.981301 6.647396 7.127451 3.751069 2.616653 3.710219 1.388492 2.427591 5.092554 0.000000 8.278084 4.798559 6.470825 7.054318 8.666818 9.340416 3.752729 3.698835 2.630846 2.407677 1.389739 5.107268 2.803645 0.000000 8.377043 4.428398 6.140409 6.324900 8.034998 8.430627 4.746385 3.864309 4.304445 2.413134 2.809447 6.162652 1.401590 2.442297 0.000000 8.887883 5.119695 6.860672 7.227790 8.928187 9.434981 4.723512 4.260924 3.862224 2.760788 2.404006 6.145629 2.409456 1.397203 1.400766 0.000000 4.064549 1.351617 1.348889 1.345988 2.684664 3.499595 3.461542 2.494537 4.802995 3.696744 4.826931 3.698959 4.170529 6.066058 5.565925 6.359561 0.000000 9.409686 5.453526 7.084813 7.029419 8.743595 8.931786 6.169394 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0.4388413 0.1501169 0.1356828 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= 1038 RedAO= T EigKep= 1.06D-06 NBF= 1038 NBsUse= 1034 1.00D-06 EigRej= 7.81D-07 NBFU= 1034 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= 1159 1159 1159 1159 1159 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -995.727595477739 -995.787955098293 -0.060359620554 -995.787964227051 -0.000009128758 -995.788259012627 -0.000294785576 -995.788276024834 -0.000017012207 -995.788279098763 -0.000003073929 -995.788279285098 -0.000000186335 -995.788279318103 -0.000000033006 -995.788279319994 -0.000000001891 -995.788279320428 -0.000000000434 -995.788279320531 -0.000000000103 -995.788279321 11 9.912431952094e+02 -5.872366186259e+03 2.109883528535e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321862850 LenY= 11320492780 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.49780 0.50494 0.50941 0.51730 0.51967 0.52314 0.52394 0.53346 0.53598 0.53908 0.54330 0.54738 0.55340 0.55772 0.56061 0.56297 0.56878 0.57205 0.57904 0.58113 0.58513 0.59044 0.59537 0.59876 0.60104 0.60378 0.60855 0.61048 0.61418 0.61795 0.62170 0.62400 0.62569 0.62973 0.63475 0.64095 0.64321 0.64405 0.64647 0.65253 0.65402 0.65892 0.66061 0.66644 0.66925 0.67199 0.67756 0.68177 0.68657 0.69064 0.69322 0.69645 0.70055 0.70334 0.70616 0.70843 0.71380 0.71562 0.71724 0.72275 0.72340 0.72888 0.73407 0.73460 0.74036 0.74548 0.74938 0.75267 0.75773 0.76099 0.76328 0.77105 0.77612 0.77850 0.78486 0.79217 0.79645 0.80153 0.80544 0.80830 0.81123 0.81855 0.82120 0.82570 0.83059 0.83518 0.84407 0.84521 0.85009 0.85856 0.86637 0.87220 0.87391 0.87743 0.88697 0.89147 0.89340 0.89547 0.89837 0.90835 0.91299 0.91842 0.92963 0.93586 0.93834 0.94685 0.94737 0.95746 0.95991 0.96420 0.97042 0.97476 0.97678 0.98466 0.99204 1.00093 1.00242 1.00805 1.02379 1.02757 1.03132 1.03472 1.04183 1.04905 1.05435 1.05897 1.06899 1.07382 1.08325 1.08501 1.08652 1.09860 1.10444 1.10708 1.11085 1.11383 1.12040 1.12375 1.13188 1.13937 1.14258 1.14502 1.14749 1.15396 1.16215 1.16384 1.16699 1.17624 1.17944 1.18312 1.18721 1.19290 1.20020 1.20687 1.21236 1.21582 1.21948 1.22204 1.23265 1.23866 1.23947 1.25091 1.25412 1.25821 1.26516 1.27202 1.27290 1.27540 1.28186 1.28633 1.29372 1.30019 1.30145 1.30699 1.31102 1.31275 1.32318 1.32501 1.32925 1.33450 1.33840 1.34328 1.34691 1.35665 1.36290 1.36494 1.36734 1.37674 1.37809 1.38321 1.38884 1.40147 1.40355 1.40758 1.41336 1.42400 1.42659 1.42840 1.43017 1.43830 1.44042 1.44720 1.44839 1.45250 1.45901 1.46781 1.47014 1.47661 1.48156 1.48638 1.49097 1.49384 1.50071 1.50227 1.50918 1.51519 1.51746 1.52011 1.52499 1.52669 1.53533 1.54144 1.54314 1.54934 1.55442 1.55844 1.56621 1.56770 1.57463 1.58076 1.58594 1.59795 1.60167 1.60927 1.61943 1.62089 1.62758 1.64730 1.65051 1.65643 1.66763 1.67242 1.67582 1.68018 1.68711 1.70099 1.70441 1.71239 1.72367 1.73041 1.73623 1.74578 1.75023 1.75851 1.76669 1.76961 1.78185 1.79063 1.79407 1.81044 1.81456 1.82238 1.84057 1.84704 1.85096 1.86436 1.86932 1.87942 1.88241 1.88479 1.89590 1.90097 1.91388 1.92191 1.92545 1.93977 1.94412 1.94987 1.95855 1.96432 1.98103 1.98719 1.99869 2.00325 2.00607 2.01290 2.02039 2.03080 2.03489 2.05759 2.06231 2.06850 2.07805 2.08116 2.08510 2.09189 2.09679 2.10576 2.10784 2.12611 2.13309 2.13724 2.14997 2.15976 2.16112 2.16790 2.17972 2.19594 2.20769 2.22029 2.23007 2.24567 2.25523 2.25981 2.26595 2.27755 2.28704 2.29425 2.29932 2.31535 2.32623 2.32938 2.34331 2.35042 2.36618 2.37339 2.37640 2.39675 2.40689 2.42401 2.43058 2.43270 2.45760 2.47173 2.47316 2.48781 2.50193 2.51644 2.53563 2.54205 2.56171 2.57002 2.58453 2.59040 2.59941 2.61218 2.63741 2.65621 2.65802 2.67818 2.68832 2.69492 2.70755 2.72779 2.73129 2.73759 2.75378 2.75643 2.76343 2.77694 2.78566 2.79136 2.80136 2.80807 2.81889 2.82682 2.83403 2.84150 2.85048 2.86423 2.87041 2.87393 2.88311 2.89238 2.89412 2.91220 2.91463 2.92176 2.92360 2.93626 2.93998 2.94244 2.94657 2.95416 2.95903 2.96119 2.96860 2.97711 2.98210 2.99568 3.00004 3.00347 3.01722 3.02388 3.02774 3.03616 3.05070 3.06635 3.07230 3.08068 3.08716 3.09210 3.09473 3.10137 3.10688 3.12610 3.13282 3.14227 3.15133 3.15996 3.17451 3.18405 3.19442 3.20009 3.20323 3.21135 3.21713 3.22065 3.22791 3.23974 3.24105 3.25442 3.25969 3.26360 3.26736 3.27908 3.28004 3.29102 3.30022 3.31241 3.31500 3.32025 3.32860 3.33494 3.34215 3.35033 3.35898 3.37179 3.38063 3.38095 3.38540 3.39470 3.40777 3.41475 3.42007 3.42844 3.43102 3.44821 3.45568 3.46128 3.46848 3.47423 3.48621 3.49394 3.50101 3.50397 3.52067 3.52293 3.52806 3.54048 3.54482 3.55364 3.56240 3.56822 3.58301 3.58676 3.60104 3.60939 3.61870 3.62365 3.62808 3.64394 3.65922 3.68255 3.69293 3.69955 3.70300 3.71993 3.72593 3.73985 3.74381 3.75481 3.76609 3.77756 3.78934 3.79259 3.80235 3.81747 3.82987 3.84487 3.86190 3.86478 3.87994 3.88805 3.91208 3.92170 3.92518 3.93442 3.94057 3.96127 3.97279 3.97760 3.99170 4.00287 4.00867 4.01089 4.02644 4.04538 4.05552 4.06430 4.07416 4.07947 4.10133 4.11712 4.12010 4.12977 4.13606 4.15219 4.15733 4.16822 4.17360 4.18089 4.19962 4.21393 4.22584 4.24172 4.24474 4.26206 4.26940 4.27828 4.28184 4.29054 4.29371 4.29673 4.30464 4.31482 4.31882 4.32325 4.32627 4.33005 4.33330 4.33974 4.35530 4.35719 4.36188 4.36328 4.37959 4.38154 4.38585 4.39297 4.40303 4.40359 4.40714 4.41519 4.42998 4.44813 4.45267 4.46731 4.46999 4.49311 4.49615 4.49986 4.50871 4.52416 4.53272 4.53698 4.54631 4.55394 4.55831 4.58062 4.58521 4.58933 4.59901 4.61041 4.62270 4.63805 4.64723 4.65066 4.65641 4.67256 4.67559 4.67805 4.68053 4.70453 4.70882 4.71670 4.72654 4.73951 4.74736 4.77307 4.77715 4.79134 4.79656 4.80475 4.81366 4.82517 4.83763 4.85170 4.85886 4.87039 4.87604 4.89539 4.93016 4.93548 4.94330 4.95170 4.96024 4.99155 4.99810 5.00840 5.01798 5.04634 5.05854 5.07885 5.10024 5.10370 5.15141 5.20316 5.22574 5.26610 5.28416 5.29663 5.32608 5.40101 5.42409 5.44697 5.49285 5.50093 5.52469 5.55337 5.56143 5.59098 5.68227 5.72815 5.73614 5.75053 5.76566 5.77599 5.79200 5.79729 5.80762 5.81119 5.82118 5.85305 5.85765 5.89823 5.93553 6.02785 6.08087 6.10796 6.13348 6.18374 6.22935 6.28771 6.31038 6.35383 6.52952 6.56667 6.58077 6.60687 6.67272 6.68199 6.68742 6.77070 6.80856 6.85067 6.92057 7.02884 7.11687 7.14686 7.15249 7.17950 7.18539 7.20940 7.25125 7.25760 7.26200 7.27411 7.28906 7.29995 7.30245 7.32017 7.33332 7.34538 7.34682 7.36809 7.37317 7.37774 7.38364 7.41447 7.42341 7.43429 7.44916 7.45252 7.47659 7.48982 7.50844 7.53789 7.55905 7.57308 7.57955 7.59716 7.62880 7.65032 7.66892 7.67035 7.69084 7.70900 7.71486 7.73265 7.74681 7.77093 7.80121 7.84297 7.85079 7.88336 7.89734 7.92043 7.93088 7.94536 7.96800 7.98392 8.01155 8.05760 8.08092 8.08542 8.09121 8.11455 8.14849 8.16351 8.18340 8.20414 8.23212 8.24988 8.27537 8.31323 8.33540 8.36051 8.42617 8.44651 8.46554 8.50475 8.59497 8.65008 8.68139 8.70006 8.72475 8.92336 9.25434 9.44429 10.24011 10.38305 10.40261 10.43435 10.46054 10.47425 10.50649 10.56119 10.60539 10.63013 10.71553 10.73796 10.75578 10.78339 10.86518 10.87808 11.00854 11.16322 11.19449 11.25602 11.34949 11.39129 11.48900 11.54272 11.81116 19.38608 19.40938 19.46142 19.51819 19.72466 24.08470 24.30499 24.34358 24.41570 24.45502 24.50663 24.52873 24.59608 24.97179 25.03005 25.08178 25.21719 25.24956 25.38153 25.43279 25.80077 36.11974 36.19718 36.30421 36.32304 36.43704 67.06075 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 F 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 -0.465229 -0.783058 -0.872362 -1.086538 -1.062391 -0.843809 0.016968 0.103068 -0.369099 0.708303 0.620527 -0.424369 -0.688574 -0.529830 0.491461 -0.713606 1.055754 -0.554455 0.708559 1.471359 0.571018 -0.538139 0.112130 0.172575 0.159471 0.133258 0.158981 0.160173 0.132160 0.232812 0.129956 0.129581 0.167329 0.136864 0.142731 0.139436 0.174734 0.169109 0.148786 0.235008 0.229426 0.119924 -0.00000 0.7626 -2.3844 -1.0582 2.7178 -120.5868 -127.4361 -125.0331 10.5198 2.5284 1.2028 3.7652 -3.0841 -0.6811 10.5198 2.5284 1.2028 -55.5592 -22.7776 -0.7728 -9.7136 -45.0577 -6.9069 -43.9211 -10.3952 -22.6434 -29.7500 -7439.3823 -2124.7383 -1226.8748 160.4080 109.0066 107.4521 80.1661 -33.8091 68.4403 -1563.8196 -1450.5727 -509.3041 77.4941 92.0279 36.3375 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA ALCAMI 2024-09-12T00:00:00.000 0 Single Point indaziflam CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-995.7882793 RMSD=4.804e-09 Dipole=-0.2770993,-0.9644565,0.3692866 Quadrupole=3.1959118,-2.6249493,-0.5709625,-7.7482244,1.5624322,-0.9940599 PG=C01 [X(C16H20F1N5)] 0 3.332286617 2.4184065463 -0.9957637993 0 -0.1476479573 -0.5504881431 0.8437500824 0 1.7471259934 0.2762389048 -0.2087592912 0 1.8384602505 -1.6375980946 1.2201224559 0 3.8266996518 -0.8033086962 0.186876467 0 3.8657006708 -2.6899978691 1.5112642021 0 -1.3281164541 1.6135111508 1.4105643496 0 -1.0260204256 0.5025519627 0.3642474567 0 -2.7107041955 2.1579137512 0.9750672106 0 -2.4044992937 0.0081641657 -0.0185736173 0 -3.3661439553 0.9603938671 0.3263296464 0 -0.2260219305 2.6577935584 1.5457177579 0 -2.7576887832 -1.1795479424 -0.6450767642 0 -4.7038087074 0.7202883615 0.0358544568 0 -4.1039737563 -1.4381975124 -0.936745474 0 -5.0614512059 -0.4757747745 -0.5916008182 0 1.1813027584 -0.6329335411 0.6114541048 0 -4.5143511121 -2.7422590551 -1.5788504283 0 3.0587666576 0.1356007556 -0.3602936344 0 3.1466359416 -1.680401971 0.9621729353 0 3.7564488041 1.1100536582 -1.2896953283 0 3.4475627522 0.817889096 -2.7477074979 0 -1.4629639719 1.1020927687 2.373004822 0 -0.5320379537 0.9481886664 -0.5038897934 0 -2.582498384 2.9649894216 0.2414911819 0 -3.2849279057 2.5706562267 1.8088446795 0 -0.0618600676 3.175691092 0.5962926769 0 0.7221724548 2.1958597228 1.8306990756 0 -0.4830349892 3.4043481225 2.3029898422 0 -0.5183799534 -1.2273351109 1.495120212 0 -1.9933258035 -1.906011133 -0.9049673451 0 -5.4665657267 1.4475321299 0.2948065154 0 -4.6718499509 -3.518567053 -0.8219208288 0 -5.4465581804 -2.6365094467 -2.1387149486 0 -3.7464243736 -3.1071722407 -2.2655319478 0 4.8288479096 1.0700053692 -1.088729394 0 2.3699636073 0.8740363295 -2.9128143197 0 3.7973431928 -0.1837027773 -3.0109946965 0 3.9505319529 1.5463386774 -3.3867699434 0 4.8685746339 -2.6600893861 1.43842995 0 3.4282087948 -3.2819548876 2.1969802343 0 -6.1063868043 -0.6674688706 -0.8144900716