Gaussian 16 GINC-CIBELES2-317 APULGAR Optimization sedaxane_trans CONF29 gas EM64L-G16RevC.01 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 87 87 642 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C18H19F2N3O)] C1[X(C18H19F2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 312.20890639999976 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1776,-1.2578,2.7576;1.0347,.8662,2.2946;-.0691,-.7924,-1.8678;-.6237,-1.1909,.2862;3.8419,-.6178,-.6015;3.6614,-.3786,.6879;-1.426,2.0508,-.7522;-.1199,2.7252,-.5039;-2.0768,1.2459,.3409;-2.663,2.5589,-.0807;1.0808,2.4085,-1.3395;.3976,3.7338,-1.4851;-2.7578,-.0456,.0638;-2.0215,-1.2338,.0522;-4.1297,-.1305,-.1462;-2.6402,-2.4543,-.1656;-4.7526,-1.35,-.3666;-4.0091,-2.5183,-.3743;.2566,-.9119,-.7045;1.6776,-.7669,-.3124;2.3621,-.465,.8877;2.6871,-.8479,-1.2427;1.8816,-.1933,2.2646;5.1691,-.5975,-1.1665;-1.5578,1.6607,-1.7566;.0759,2.9424,.5418;-1.536,1.2594,1.2829;-3.5834,2.5646,-.651;-2.5684,3.3956,.6005;.961,1.6839,-2.1341;2.0478,2.3766,-.8533;.8921,4.6181,-1.104;-.1845,3.9089,-2.3815;-4.7248,.773,-.1214;-2.0393,-3.3544,-.1788;-5.8226,-1.3855,-.5245;-.286,-1.4122,1.2076;-4.488,-3.4731,-.5451;2.6335,-1.0477,-2.3003;2.7174,.0011,2.939;5.2514,.1757,-1.9286;5.8707,-.3835,-.3669;5.4158,-1.5617,-1.6078; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-2989422/Gau-538.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-2989422/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_trans/gas/CON #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 sedaxane_trans CONF29 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 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 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 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 23 23 19 14 19 37 6 22 24 21 8 9 10 25 11 12 26 10 13 27 28 29 12 30 31 32 33 14 15 16 17 34 18 35 18 36 38 20 21 22 23 39 40 41 42 43 1.3681 1.3567 1.2139 1.4179 1.3544 1.006 1.3238 1.3407 1.4427 1.3175 1.4908 1.5054 1.4964 1.0855 1.4968 1.4993 1.0858 1.4984 1.4862 1.0862 1.0828 1.083 1.4981 1.082 1.0828 1.0825 1.083 1.3979 1.3904 1.3855 1.387 1.0822 1.3862 1.0823 1.3848 1.0822 1.0817 1.4812 1.4142 1.3752 1.4834 1.0777 1.0915 1.0888 1.0851 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 14 19 6 6 22 5 8 8 8 9 10 7 7 7 11 12 7 7 10 10 13 7 7 9 9 28 8 8 12 12 30 8 8 11 11 32 9 9 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 4 19 19 21 6 6 20 5 5 20 1 1 1 2 2 21 5 5 5 41 41 42 4 4 4 5 5 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 37 37 22 24 24 21 9 10 25 25 25 11 12 26 26 26 13 27 13 27 27 28 29 28 29 29 30 31 30 31 31 32 33 32 33 33 14 15 15 13 16 16 17 34 34 18 35 35 18 36 36 17 38 38 4 20 20 21 22 22 20 23 23 20 39 39 2 21 40 21 40 40 41 42 43 42 43 43 121.7519 118.3894 119.8102 112.2976 120.2873 127.4118 105.6819 119.9764 119.7258 115.029 115.2951 115.9042 120.937 119.8485 114.1348 115.8088 115.689 121.8264 114.073 121.9878 115.335 113.6131 117.909 118.1887 119.0352 117.7614 113.6693 117.5705 118.159 118.0706 118.4848 114.1388 118.4748 117.7058 118.6939 117.9399 113.8825 119.9239 122.2315 117.8112 119.4799 119.525 120.9886 121.3814 119.221 119.3905 120.3467 119.1199 120.5313 120.1032 119.7385 120.1564 119.3679 120.1119 120.5197 123.1539 120.0981 116.7448 135.2274 121.2912 103.3749 111.2638 116.6298 132.0666 107.3791 122.9577 129.6621 106.1715 111.0146 108.0624 111.4515 108.9792 110.9829 110.7095 107.9992 110.7796 109.0799 109.1587 109.0749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 37 37 14 14 37 37 22 24 6 6 24 24 6 6 6 22 22 22 5 5 9 9 9 10 10 10 25 25 25 8 8 25 25 8 8 25 25 7 7 26 26 7 7 26 26 13 13 27 27 7 7 10 10 27 27 30 30 31 31 9 9 15 15 9 9 14 14 4 4 13 13 13 13 34 34 14 14 35 35 15 15 36 36 3 3 4 4 19 19 22 22 19 19 21 21 6 6 6 20 20 20 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 14 14 14 14 19 19 19 19 6 6 22 22 22 22 24 24 24 24 24 24 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 13 16 13 16 3 20 3 20 21 21 20 39 20 39 41 42 43 41 42 43 20 23 11 12 26 11 12 26 11 12 26 13 27 13 27 28 29 28 29 30 31 30 31 32 33 32 33 28 29 28 29 14 15 14 15 14 15 32 33 32 33 4 16 4 16 17 34 17 34 18 35 18 35 18 36 18 36 17 38 17 38 16 38 16 38 21 22 21 22 6 23 6 23 5 39 5 39 1 2 40 1 2 40 -83.3556 97.5614 99.1829 -79.9001 -6.3813 174.2764 171.0448 -8.2974 0.439 179.8293 -0.5557 179.1031 -179.8929 -0.2341 -118.4999 0.8593 120.2534 60.7899 -179.8509 -60.4568 -0.1522 -178.1344 120.9555 -168.1947 -24.6074 -168.7706 -97.9208 45.6666 -23.5042 47.3456 -169.067 -139.8086 2.7178 4.5616 147.088 141.1917 -1.8717 -3.7841 -146.8475 0.7271 -142.6668 145.7499 2.356 140.8371 -2.7786 -2.2126 -145.8283 -3.3697 140.833 -148.2771 -4.0744 86.7047 -95.4453 158.5703 -23.5797 -55.9771 121.8729 -144.5225 -0.159 0.2303 144.5938 -0.9385 178.1308 -178.8823 0.1869 -178.1834 0.8402 -0.2901 178.7335 178.9361 -1.5791 -0.1327 179.3521 0.3389 179.8363 -178.6832 0.8142 0.1727 179.9284 -179.3047 0.4509 -0.2732 179.9722 -179.7685 0.4769 158.2814 -17.2766 -22.3551 162.0869 -176.2674 1.3026 -0.1682 177.4018 177.2034 -2.4247 0.4175 -179.2106 -122.834 119.0336 -2.631 59.6994 -58.4331 179.9024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 666 A 642 A 1016 666 2152.3932867897 43 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= 642 RedAO= T EigKep= 1.22D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 7.56D-07 NBFU= 639 Berny optimization. local minimum Step number 38 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00169 0.00212 0.00589 0.00849 0.01078 0.01209 0.01454 0.01521 0.01766 0.01877 0.02010 0.02073 0.02208 0.02253 0.02256 0.02272 0.02278 0.02281 0.02293 0.02342 0.02386 0.02441 0.02614 0.03132 0.03142 0.03211 0.03240 0.03489 0.03602 0.03893 0.04005 0.04514 0.05225 0.05737 0.06965 0.07490 0.07767 0.08070 0.09803 0.10122 0.10254 0.10572 0.10585 0.10940 0.11251 0.14639 0.14999 0.15379 0.15735 0.15901 0.15992 0.16000 0.16019 0.16057 0.16114 0.16128 0.16728 0.16912 0.17267 0.18212 0.19613 0.21950 0.22112 0.22669 0.23514 0.23982 0.24147 0.24356 0.24607 0.24916 0.25090 0.25513 0.26044 0.26744 0.27392 0.27875 0.28852 0.30557 0.32141 0.32498 0.33482 0.33757 0.34137 0.34483 0.34701 0.35042 0.35130 0.35283 0.35345 0.35411 0.35628 0.35638 0.35662 0.35689 0.35698 0.35716 0.35736 0.35753 0.35796 0.35860 0.36024 0.36273 0.38712 0.39560 0.41741 0.43111 0.43260 0.44516 0.45707 0.46579 0.47313 0.47927 0.48103 0.49201 0.50816 0.53468 0.54261 0.56756 0.58928 0.61529 0.73683 0.98995 -1.74744572e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 2.62598 2.60101 2.31324 2.70780 2.57691 1.90736 2.54021 2.55475 2.74891 2.51804 2.82683 2.87307 2.85149 2.05246 2.85241 2.85717 2.05283 2.85360 2.82160 2.05204 2.04729 2.04924 2.85503 2.04692 2.04865 2.04859 2.04957 2.65632 2.64231 2.62891 2.63426 2.04721 2.63272 2.04799 2.63084 2.04923 2.04812 2.81265 2.68474 2.61405 2.81096 2.03622 2.05961 2.05803 2.05995 2.06203 2.13373 2.06173 2.08589 1.95816 2.08989 2.23496 1.83527 2.10293 2.09691 2.00283 2.00342 2.02411 2.10520 2.08790 1.99281 2.02285 2.02600 2.11470 1.98307 2.13785 2.01641 1.98652 2.05812 2.05492 2.07517 2.04889 1.99309 2.04188 2.05759 2.06485 2.06463 2.00032 2.06660 2.04798 2.06950 2.05452 1.99584 2.08936 2.14135 2.05240 2.08364 2.08273 2.11682 2.11821 2.08025 2.08465 2.09801 2.07442 2.11069 2.09788 2.08901 2.09628 2.08303 2.09631 2.10385 2.15225 2.09773 2.03320 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-0.00010 -0.00008 -0.00006 0.00011 0.00012 -0.00012 -0.00012 -0.00013 -0.00032 -0.00032 -0.00033 -0.00004 -0.00006 0.00025 0.00023 0.00020 0.00027 0.00025 0.00022 0.00024 0.00022 0.00020 -0.00007 -0.00002 -0.00006 -0.00001 -0.00009 -0.00008 -0.00006 -0.00004 -0.00008 -0.00006 -0.00004 -0.00002 -0.00001 0.00001 0.00002 0.00004 0.00003 -0.00002 0.00009 0.00005 -0.00004 -0.00012 -0.00006 -0.00013 -0.00011 -0.00019 0.00002 0.00002 0.00000 -0.00000 -0.00002 -0.00009 0.00005 -0.00001 0.00008 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 0.00013 -0.00002 0.00013 0.00013 0.00015 -0.00000 0.00002 -0.00006 -0.00007 0.00005 0.00003 -0.00021 -0.00023 -0.00022 -0.00024 -0.00025 -0.00025 2.62597 2.60100 2.31324 2.70781 2.57690 1.90737 2.54021 2.55475 2.74892 2.51805 2.82684 2.87306 2.85149 2.05246 2.85241 2.85717 2.05283 2.85360 2.82162 2.05205 2.04729 2.04925 2.85502 2.04692 2.04865 2.04860 2.04957 2.65629 2.64234 2.62894 2.63424 2.04720 2.63270 2.04799 2.63087 2.04923 2.04812 2.81269 2.68473 2.61406 2.81098 2.03622 2.05961 2.05804 2.05995 2.06202 2.13376 2.06169 2.08587 1.95815 2.08988 2.23498 1.83528 2.10298 2.09690 2.00282 2.00339 2.02412 2.10519 2.08786 1.99281 2.02287 2.02602 2.11470 1.98311 2.13781 2.01642 1.98652 2.05816 2.05492 2.07521 2.04888 1.99304 2.04189 2.05760 2.06488 2.06461 2.00030 2.06661 2.04797 2.06951 2.05454 1.99581 2.08937 2.14134 2.05240 2.08365 2.08271 2.11682 2.11821 2.08023 2.08467 2.09801 2.07440 2.11071 2.09788 2.08903 2.09626 2.08303 2.09632 2.10383 2.15226 2.09773 2.03320 2.34415 2.12777 1.80796 1.94701 2.03823 2.29692 1.87636 2.14823 2.25840 1.84005 1.93847 1.88415 1.94727 1.89639 1.95287 1.89701 1.90957 1.92085 1.91300 1.91357 1.90977 -1.48197 1.66079 1.59357 -1.54686 -0.13350 3.01066 3.07503 -0.06399 0.00410 -3.11906 -0.00547 3.11670 3.11579 -0.04522 -3.02936 -0.94097 1.15801 0.13392 2.22231 -1.96190 -0.00116 -3.09967 2.03500 -3.01550 -0.50098 -3.01701 -1.78433 0.73020 -0.47526 0.75742 -3.01124 -2.42055 0.04433 0.08952 2.55440 2.45903 -0.04365 -0.07576 -2.57844 0.00075 -2.49458 2.52690 0.03157 2.46532 -0.04519 -0.03778 -2.54829 -0.03858 2.48199 -2.59706 -0.07650 1.53292 -1.62246 2.78496 -0.37042 -0.93076 2.19705 -2.53701 -0.01086 0.00774 2.53390 -0.00400 3.13641 -3.13249 0.00791 -3.13672 -0.00859 -0.00864 3.11948 3.13649 -0.01782 -0.00391 3.12496 0.00539 3.14064 -3.12270 0.01255 0.00036 3.13824 -3.12824 0.00965 -0.00108 -3.13894 -3.13630 0.00902 2.72499 -0.31387 -0.41909 2.82523 -3.05390 0.03625 -0.00198 3.08817 3.07034 -0.05019 0.00431 -3.11622 -2.17290 2.06283 -0.06602 1.02229 -1.02516 3.12917 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.001548 0.000306 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.643550e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 23 23 19 14 19 37 6 22 24 21 8 9 10 25 11 12 26 10 13 27 28 29 12 30 31 32 33 14 15 16 17 34 18 35 18 36 38 20 21 22 23 39 40 41 42 43 1.3896 1.3764 1.2241 1.4329 1.3636 1.0093 1.3442 1.3519 1.4547 1.3325 1.4959 1.5204 1.5089 1.0861 1.5094 1.5119 1.0863 1.5101 1.4931 1.0859 1.0834 1.0844 1.5108 1.0832 1.0841 1.0841 1.0846 1.4057 1.3982 1.3912 1.394 1.0833 1.3932 1.0837 1.3922 1.0844 1.0838 1.4884 1.4207 1.3833 1.4875 1.0775 1.0899 1.0891 1.0901 1.0912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 14 19 6 6 22 5 8 8 8 9 10 7 7 7 11 12 7 7 10 10 13 7 7 9 9 28 8 8 12 12 30 8 8 11 11 32 9 9 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 4 19 19 21 6 6 20 5 5 20 1 1 1 2 2 21 5 5 5 41 41 42 4 4 4 5 5 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 37 37 22 24 24 21 9 10 25 25 25 11 12 26 26 26 13 27 13 27 27 28 29 28 29 29 30 31 30 31 31 32 33 32 33 33 14 15 15 13 16 16 17 34 34 18 35 35 18 36 36 17 38 38 4 20 20 21 22 22 20 23 23 20 39 39 2 21 40 21 40 40 41 42 43 42 43 43 122.2535 118.1282 119.5126 112.1941 119.7417 128.0541 105.1534 120.4891 120.1442 114.754 114.7873 115.973 120.6191 119.6279 114.1794 115.9006 116.0815 121.1634 113.6216 122.4896 115.5321 113.8194 117.9214 117.7383 118.8986 117.3927 114.1955 116.9911 117.8915 118.3074 118.2943 114.6102 118.4073 117.3404 118.5734 117.7156 114.3531 119.7117 122.6902 117.5936 119.3837 119.3314 121.2849 121.3644 119.1896 119.4415 120.207 118.8553 120.9336 120.1997 119.6913 120.108 119.3487 120.1095 120.5415 123.3146 120.1912 116.494 134.3085 121.9145 103.5887 111.5556 116.7821 131.6033 107.5074 123.0846 129.3968 105.4268 111.0653 107.9542 111.5705 108.6547 111.8923 108.6893 109.4108 110.0571 109.6074 109.6394 109.4216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 37 37 14 14 37 37 22 24 6 6 24 24 6 6 6 22 22 22 5 5 9 9 9 10 10 10 25 25 25 8 8 25 25 8 8 25 25 7 7 26 26 7 7 26 26 13 13 27 27 7 7 10 10 27 27 30 30 31 31 9 9 15 15 9 9 14 14 4 4 13 13 13 13 34 34 14 14 35 35 15 15 36 36 3 3 4 4 19 19 22 22 19 19 21 21 6 6 6 20 20 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 14 14 14 14 19 19 19 19 6 6 22 22 22 22 24 24 24 24 24 24 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 13 16 13 16 3 20 3 20 21 21 20 39 20 39 41 42 43 41 42 43 20 23 11 12 26 11 12 26 11 12 26 13 27 13 27 28 29 28 29 30 31 30 31 32 33 32 33 28 29 28 29 14 15 14 15 14 15 32 33 32 33 4 16 4 16 17 34 17 34 18 35 18 35 18 36 18 36 17 38 17 38 16 38 16 38 21 22 21 22 6 23 6 23 5 39 5 39 1 2 40 1 2 -84.9239 95.1391 91.3175 -88.6195 -7.6381 172.5093 176.1709 -3.6817 0.2306 -178.7031 -0.3088 178.5776 178.5155 -2.5981 -173.5628 -53.9063 66.3565 7.691 127.3474 -112.3898 -0.0644 -177.5947 116.5827 -172.7887 -28.7156 -172.8773 -102.2486 41.8245 -27.2443 43.3844 -172.5425 -138.6831 2.5412 5.1326 146.3569 140.8975 -2.4965 -4.3374 -147.7314 0.0474 -142.9255 144.7829 1.8101 141.2533 -2.5899 -2.1654 -146.0086 -2.2117 142.2085 -148.8059 -4.3856 87.8325 -92.9533 159.57 -21.2157 -53.3219 125.8923 -145.3614 -0.6234 0.4436 145.1816 -0.2279 179.7079 -179.4817 0.454 -179.7253 -0.4967 -0.4953 178.7333 179.7108 -1.0184 -0.225 179.0459 0.3085 179.9454 -178.9182 0.7187 0.0211 179.808 -179.2344 0.5525 -0.0614 -179.8473 -179.6968 0.5173 156.1316 -17.9908 -24.0109 161.8667 -174.9826 2.0685 -0.1133 176.9379 175.9207 -2.8718 0.2443 -178.5483 -124.4859 118.2047 -3.7699 58.5864 -58.7229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0478185365 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 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2.788803 2.835487 2.211549 2.215910 4.192867 4.752929 5.303094 6.139042 6.577379 6.937954 4.097942 4.137920 4.062171 4.943709 3.910244 6.414022 3.103593 0.000000 3.772203 2.576713 4.057376 2.769874 5.935660 5.373489 2.194022 2.730807 1.085895 2.207482 3.859032 4.228134 2.172141 2.817235 3.310822 4.149766 4.502329 4.844057 3.429695 4.067584 4.160900 5.320710 3.651397 7.333267 3.067196 2.498317 0.000000 6.830058 5.524784 5.152312 4.914219 8.128091 7.913741 2.231953 3.488620 2.243923 1.083380 4.757323 4.287196 2.852953 4.202676 2.818293 5.173424 4.127410 5.149543 5.263879 6.287574 6.810034 7.260467 6.637968 9.407714 2.493058 3.863698 3.115761 0.000000 6.133846 4.453750 5.555396 5.000035 7.620292 7.176524 2.230709 2.785374 2.227787 1.084412 4.284912 3.728219 3.511624 4.714966 3.977094 5.936558 5.370080 6.215841 5.348529 6.003344 6.158756 7.021237 5.744954 8.875899 3.107443 2.663296 2.478194 1.820075 0.000000 5.608151 4.396400 2.581993 3.974634 3.997208 4.402316 2.781653 2.221656 3.904524 4.277800 1.083182 2.237835 4.576713 4.602571 5.678984 5.692275 6.596389 6.607736 2.940576 3.071429 3.904158 3.178394 4.783328 4.952391 2.562492 3.091274 4.186121 4.897213 4.807782 0.000000 5.140062 3.586811 3.876605 4.556714 3.415071 3.466975 3.501920 2.232629 4.439267 4.799344 1.084097 2.238424 5.440995 5.478201 6.687798 6.713447 7.736143 7.752953 3.683965 3.137042 3.270023 3.231903 3.979977 4.281143 3.807525 2.491344 4.294739 5.667557 4.961840 1.823892 0.000000 6.986317 4.991728 5.520510 6.170619 5.947360 5.900046 3.491628 2.240695 4.773313 4.299374 2.241534 1.084069 6.065705 6.649648 7.006640 7.954328 8.257787 8.682831 5.563513 5.461911 5.589191 5.703068 5.887007 6.681055 3.878185 2.505638 4.849992 4.999532 4.142430 3.126727 2.543187 0.000000 7.330383 5.596755 4.693423 5.747515 6.286876 6.482597 2.770615 2.229034 4.281508 3.714869 2.232281 1.084586 5.303700 5.945012 6.053031 7.109234 7.201630 7.675382 5.092703 5.413593 5.972237 5.660143 6.449654 7.116383 2.667097 3.102811 4.753833 4.114160 3.964957 2.528916 3.119991 1.822418 0.000000 6.746537 6.109775 5.292684 4.591202 8.735355 8.503037 3.594324 5.036648 2.750664 2.758533 6.147051 6.096124 2.146213 3.383309 1.083335 3.859423 2.145092 3.392301 5.340156 6.622325 7.244065 7.736383 6.995950 10.115106 3.635661 5.357109 3.569294 2.201513 3.533620 6.047568 6.998238 6.925648 5.968004 0.000000 4.867771 5.804437 3.611606 2.633318 6.553928 6.555195 5.481290 6.382924 4.643488 5.979323 6.574274 7.563909 3.408170 2.136596 3.859697 1.083750 3.394601 2.160489 3.382605 4.549478 5.415059 5.478357 5.640836 7.843359 5.282072 6.731605 4.867867 6.178731 6.843294 6.027284 7.000753 8.519866 7.733766 4.942958 0.000000 7.669202 7.675973 5.977509 5.292678 9.753315 9.648972 5.582391 7.037537 4.684755 5.111041 7.874512 8.096944 3.410570 3.859829 2.148642 3.390003 1.084404 2.151445 6.134421 7.565357 8.367725 8.617868 8.243482 11.120747 5.337114 7.446215 5.405158 4.572504 5.958970 7.510348 8.697629 9.036613 7.902335 2.463652 4.297681 0.000000 2.060806 2.792737 3.166709 1.009334 4.591674 4.110308 4.095346 4.426819 3.243496 4.735497 4.699518 5.787338 3.015727 2.106100 4.264249 2.986720 4.765640 4.256493 2.057746 2.566216 2.806364 3.910355 2.644840 6.030878 4.444981 4.391498 2.821073 5.440602 5.254839 4.593643 4.816759 6.515397 6.345594 5.099727 3.059459 5.833397 0.000000 6.931336 7.572795 5.328660 4.587684 8.871063 8.870512 6.323538 7.585373 5.398582 6.360149 8.065928 8.716358 3.905869 3.395826 3.400521 2.151870 2.155536 1.083819 5.407282 6.770535 7.658614 7.717192 7.720330 10.175982 6.005685 8.005737 5.907798 6.149212 7.278813 7.521745 8.718851 9.716879 8.656269 4.289989 2.494002 2.486926 5.080216 0.000000 5.289428 5.244238 2.784191 4.187263 2.139885 3.256219 5.441739 5.043809 5.936677 6.888409 3.885346 5.328721 6.050569 5.275202 7.243288 5.898278 7.713317 7.120862 2.886806 2.228588 3.265586 1.077524 4.718811 2.847499 5.187306 5.551369 5.955937 7.524947 7.497061 3.212398 3.689937 5.999055 5.704438 7.984104 5.634994 8.723064 4.602301 7.764953 0.000000 2.013113 2.010479 5.616538 4.402960 3.812887 2.501698 5.802407 5.120492 5.437137 6.489879 5.109938 6.159280 6.083646 5.643208 7.418414 6.666134 8.228537 7.904398 4.485700 3.514180 2.146977 4.300809 1.089899 4.877078 6.506643 4.498316 4.524466 7.515381 6.448287 5.568040 4.480577 6.328462 7.132179 7.963226 6.648170 9.265827 3.680193 8.745600 5.376664 0.000000 6.435626 6.334753 5.248275 6.324038 2.077831 3.304965 7.339822 6.519008 7.936109 8.783054 5.176803 6.506860 8.301084 7.577204 9.578456 8.275047 10.144416 9.557061 5.134160 3.960541 4.195758 2.640912 5.598221 1.089064 7.254095 6.804090 7.749664 9.546396 9.184298 4.863548 4.512537 6.819395 7.042634 10.260100 7.945343 11.176139 6.470880 10.203446 2.525247 5.803785 0.000000 6.075291 5.705301 5.972677 6.620883 2.087652 2.678556 7.348250 6.273050 7.914394 8.683398 5.057432 6.271096 8.535699 7.960239 9.891284 8.855198 10.629998 10.166864 5.595030 4.211534 3.876377 3.246857 5.008281 1.090080 7.508448 6.297744 7.535051 9.573631 8.879304 5.122483 4.124229 6.336873 7.014733 10.480894 8.632916 11.686508 6.571674 10.920187 3.637949 4.924727 1.780757 0.000000 5.832413 6.118171 6.017799 6.497393 2.096534 2.771647 8.035971 7.200153 8.362239 9.365789 6.066115 7.451978 8.711875 7.876650 10.050112 8.547045 10.589100 9.910187 5.558041 4.175419 3.915468 3.178443 5.100779 1.091180 8.132351 7.248069 7.965921 10.223983 9.679269 5.927436 5.261213 7.695451 8.151904 10.784829 8.117132 11.658244 6.373261 10.533282 3.529277 5.051183 1.782007 1.780446 0.000000 C18H19F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0859,-1.8994,2.3849;1.0328,.3007,2.3734;-.124,-.411,-2.0145;-.6635,-1.2785,.0222;3.8366,-.6424,-.7903;3.6629,-.6742,.5422;-1.3539,2.1806,-.1237;.0157,2.7066,.1679;-1.9848,1.1304,.7767;-2.5123,2.5453,.7719;1.1484,2.4825,-.8044;.5594,3.8639,-.639;-2.7549,-.0146,.2063;-2.0827,-1.1945,-.1568;-4.141,.0227,.0261;-2.7685,-2.2832,-.6854;-4.8333,-1.065,-.504;-4.1492,-2.2236,-.8616;.2164,-.8103,-.9085;1.6532,-.8047,-.5203;2.346,-.7731,.7196;2.6643,-.7136,-1.4599;1.8571,-.7731,2.1245;5.1806,-.5648,-1.3413;-1.5846,2.0731,-1.1796;.2837,2.6906,1.2205;-1.3696,.8631,1.6306;-3.4699,2.7455,.3065;-2.3041,3.1583,1.6419;.9188,1.931,-1.708;2.1354,2.2927,-.3981;1.1448,4.6193,-.1274;-.0616,4.2469,-1.4415;-4.6879,.9116,.3166;-2.2088,-3.1677,-.9665;-5.9086,-1.007,-.6312;-.3149,-1.6477,.8945;-4.6816,-3.0716,-1.2765;2.5979,-.6798,-2.5349;2.6785,-.7554,2.8407;5.1085,-.4341,-2.4201;5.7029,.2861,-.9038;5.7298,-1.4811,-1.1188; 0.3618986 0.1803650 0.1578841 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= 665 665 665 665 665 MxSgAt= 43 MxSgA2= 43. 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= 642 RedAO= T EigKep= 1.36D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 8.06D-07 NBFU= 639 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= 664 664 664 664 664 MxSgAt= 43 MxSgA2= 43. 1 1.38557090e+00 -2.52308117e-01 -1.80718223e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008668349 -0.011143009 0.005352180 -0.009576960 0.011199462 0.000918706 -0.004805404 0.003203423 -0.016263896 0.002233365 -0.001075058 0.005590713 0.007639080 -0.001086783 -0.009915550 0.012262181 0.004407440 0.015200009 0.004695946 0.000700923 -0.005993288 -0.003306848 -0.001013160 0.005940786 -0.000502007 -0.004020761 0.005885449 -0.007408376 0.007304101 0.001110946 0.007862082 -0.006101658 -0.002958258 -0.000118416 0.009199069 -0.004168074 0.000838746 0.002487224 0.001171044 -0.004230006 -0.001627937 0.001058661 -0.003872144 0.003963245 -0.000523437 0.002432994 -0.004973076 -0.000062783 -0.005221568 0.000123295 -0.000854572 -0.002222086 -0.004771588 -0.000931951 0.007270651 -0.001199743 0.007433477 -0.004439335 -0.000581585 -0.000158932 -0.010059977 -0.000131887 0.005644123 -0.003469170 -0.003139651 -0.011234913 0.013954784 0.000282682 -0.002475749 0.008052928 0.000198945 -0.003227504 0.000547137 -0.000541796 -0.000224462 -0.000126839 -0.000245430 0.000769117 0.000865285 -0.000452561 -0.000018857 -0.000480794 -0.000326950 -0.000311017 0.000622631 0.000876648 0.000689596 -0.000797895 -0.001440659 -0.000120900 0.000948644 -0.000030387 0.000621695 0.000638297 0.001010198 0.000530456 -0.000873424 -0.000207717 -0.000979947 -0.000405393 0.000717790 0.000109692 0.001173247 -0.000741027 -0.000014668 -0.001630125 -0.000074119 -0.000233937 0.001521572 0.000194839 0.003142091 -0.000628490 -0.001408342 -0.000264495 -0.000537581 0.000225157 0.000018094 -0.000132103 0.000387023 0.000261883 -0.000522230 0.001660152 -0.001468582 0.000647637 0.000373729 0.001705411 -0.000171689 -0.002180461 -0.000748359 0.016263896 0.004572885 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1136.81882788116 -1136.81882866379 -0.000000782632 -1136.81882866439 -0.000000000596 -1136.81882867280 -0.000000008409 -1136.81882867312 -0.000000000322 -1136.81882867324 -0.000000000123 -1136.81882867327 -0.000000000030 -1136.81882867336 -0.000000000087 -1136.81882867 8 1.132259786360e+03 -6.952142449584e+03 2.535185159887e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245822358 LenY= 4245378136 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) PT374361S 2021-12-24T15:42:01.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.096911 -0.062360 -0.230113 0.021965 0.094899 0.025657 -0.075316 -0.010398 -0.168572 -0.462366 -0.324394 -0.439219 1.090598 -0.216695 -0.400288 -0.031244 -0.487661 -0.121550 -0.762749 1.213362 -1.092678 -0.336718 0.136919 -0.260459 0.168505 0.144638 0.178861 0.130463 0.140818 0.177026 0.142079 0.138326 0.141931 0.115267 0.115198 0.122344 0.284523 0.122610 0.150797 0.194053 0.173400 0.189029 0.166422 -0.00000 -24.70731 -24.70257 -19.08821 -14.42586 -14.36286 -14.34033 -10.35795 -10.28345 -10.23957 -10.23395 -10.23122 -10.21131 -10.20058 -10.18557 -10.17582 -10.17560 -10.17538 -10.17394 -10.17299 -10.17249 -10.17030 -10.16481 -10.16057 -10.15808 -1.27099 -1.21336 -1.08924 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0.18104 0.18569 0.18804 0.18934 0.19275 0.19393 0.19622 0.20029 0.20241 0.20376 0.20732 0.20774 0.21092 0.21331 0.21578 0.21742 0.22263 0.22359 0.22765 0.22960 0.23049 0.23475 0.23846 0.23944 0.24087 0.24778 0.24878 0.25074 0.25141 0.25868 0.25920 0.26301 0.26502 0.26752 0.27166 0.27561 0.27746 0.27905 0.28021 0.28501 0.28734 0.29349 0.29586 0.30040 0.30284 0.30306 0.30921 0.31331 0.31375 0.32300 0.32458 0.32663 0.32813 0.33634 0.33854 0.34074 0.34625 0.35167 0.35590 0.36720 0.36884 0.37133 0.37440 0.37801 0.38024 0.38816 0.39005 0.39365 0.39859 0.40129 0.40531 0.41351 0.41406 0.41951 0.42167 0.43882 0.44316 0.45073 0.45216 0.45781 0.46928 0.47301 0.47806 0.47972 0.48553 0.49245 0.50183 0.50542 0.51661 0.52834 0.53030 0.53618 0.54408 0.54829 0.55150 0.55879 0.56376 0.57168 0.57771 0.58678 0.59282 0.59381 0.60295 0.60798 0.61168 0.61578 0.62025 0.62124 0.63020 0.63319 0.63930 0.64315 0.64814 0.65113 0.65597 0.66097 0.66915 0.67850 0.67855 0.68763 0.68995 0.69438 0.69886 0.70399 0.70500 0.70779 0.71082 0.71325 0.71862 0.72197 0.72870 0.73826 0.74000 0.74367 0.74476 0.75847 0.76425 0.76703 0.76878 0.77392 0.78323 0.79162 0.79853 0.80121 0.81039 0.81286 0.82070 0.82632 0.83217 0.84109 0.84579 0.85476 0.85673 0.86363 0.86864 0.87839 0.87953 0.89280 0.90135 0.91056 0.92091 0.93144 0.93598 0.94027 0.94773 0.95584 0.96192 0.97370 0.98036 0.98626 0.99181 0.99696 1.01744 1.01956 1.02845 1.03164 1.04192 1.04665 1.05865 1.06522 1.07086 1.08358 1.09261 1.10468 1.11023 1.12669 1.12784 1.13745 1.15347 1.16131 1.16523 1.18241 1.19751 1.20739 1.22728 1.25061 1.26225 1.28417 1.29191 1.29246 1.30561 1.31298 1.32199 1.32720 1.34718 1.35065 1.35395 1.36391 1.37268 1.38919 1.39305 1.40849 1.41077 1.41361 1.43157 1.44869 1.45605 1.46092 1.47137 1.48417 1.49335 1.50115 1.50375 1.51150 1.52242 1.52802 1.52946 1.53303 1.53616 1.53713 1.53987 1.55106 1.55994 1.56523 1.57487 1.58550 1.58767 1.59109 1.60768 1.61357 1.61527 1.62008 1.62851 1.63264 1.63956 1.64733 1.65586 1.66176 1.67007 1.68039 1.69007 1.69428 1.71228 1.71498 1.73140 1.74050 1.74354 1.75729 1.76076 1.76470 1.77482 1.77785 1.78332 1.78988 1.79333 1.80466 1.82401 1.83567 1.84474 1.84946 1.85768 1.85967 1.86847 1.87937 1.88151 1.89316 1.90344 1.91108 1.91212 1.91994 1.92510 1.93137 1.93887 1.94375 1.95902 1.96722 1.97627 1.98866 2.00898 2.01267 2.01794 2.02636 2.03025 2.04484 2.05029 2.05384 2.05944 2.06875 2.07609 2.08412 2.09611 2.10455 2.12734 2.13276 2.14128 2.16149 2.16571 2.17856 2.18986 2.20034 2.20445 2.21537 2.23512 2.24635 2.27157 2.28409 2.29842 2.30255 2.30687 2.31517 2.33234 2.33821 2.35086 2.36432 2.37628 2.38464 2.39871 2.41201 2.42088 2.43147 2.44298 2.44612 2.46352 2.47008 2.48925 2.49291 2.50071 2.50482 2.53160 2.55971 2.57156 2.58543 2.59284 2.61684 2.62283 2.63660 2.64428 2.65094 2.66326 2.67175 2.69282 2.69863 2.70753 2.70865 2.71320 2.72105 2.72794 2.72838 2.74616 2.75160 2.75677 2.77463 2.78090 2.78586 2.78943 2.80650 2.82398 2.83026 2.84602 2.85261 2.87019 2.87462 2.88860 2.88996 2.89948 2.90797 2.92034 2.93250 2.93823 2.93991 2.94180 2.95016 2.95541 2.97875 2.98227 3.00147 3.00783 3.01155 3.02870 3.04755 3.05158 3.05514 3.07064 3.07925 3.10760 3.12776 3.14808 3.15649 3.16608 3.19226 3.22067 3.23838 3.24937 3.31078 3.32029 3.37440 3.37554 3.39219 3.41342 3.42641 3.44243 3.46249 3.50188 3.54726 3.55229 3.56935 3.58656 3.60308 3.62497 3.62770 3.64047 3.67437 3.68258 3.71599 3.72877 3.75667 3.77181 3.77778 3.79709 3.79752 3.83128 3.84894 3.85555 3.88842 3.90104 3.93697 3.99650 4.00535 4.01376 4.02954 4.06494 4.07776 4.09451 4.11593 4.14277 4.18528 4.20621 4.21832 4.30204 4.36996 4.37399 4.44739 4.58332 4.61422 4.63605 4.77418 4.85935 4.89593 4.90410 4.97946 5.08571 5.18367 5.32584 5.43081 5.86229 6.38217 6.40372 6.42632 6.47863 6.57777 6.70334 23.61543 23.67182 23.78470 23.88229 23.90027 23.90345 23.92215 23.93073 23.94498 23.94854 23.97114 23.97981 24.01607 24.03878 24.09153 24.10042 24.12225 24.19763 35.50217 35.57663 35.66958 50.08008 66.77655 66.83177 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.103971 -0.065288 -0.235748 -0.003019 0.034177 0.039210 -0.089181 0.039555 -0.130144 -0.487942 -0.375378 -0.426560 1.043942 -0.223790 -0.389351 -0.016094 -0.482342 -0.116498 -0.748295 1.221958 -1.070302 -0.281034 0.089426 -0.236576 0.163733 0.144566 0.181849 0.131197 0.141783 0.182824 0.141859 0.138468 0.141833 0.115681 0.116581 0.123803 0.287653 0.124137 0.150927 0.202372 0.153776 0.186371 0.183833 -0.00000 1.47937500e+00 -2.54388099e-01 -1.31429232e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7602 -0.6466 -0.3341 3.8300 -113.8948 -140.1351 -143.6315 -2.0848 -8.7534 3.9345 18.6590 -7.5813 -11.0777 -2.0848 -8.7534 3.9345 101.6103 -28.4011 35.6638 -0.7808 -18.1317 -53.3612 48.9805 -2.7010 0.2114 2.3148 -5480.9121 -2629.8103 -1263.6225 -59.7736 -170.5174 19.9234 32.9584 -5.9689 -23.1263 -1448.6024 -1202.9009 -652.7056 68.4052 41.6263 -34.5635 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1136.8188287 5.391E-9 5.552E-6 14.3198067,-4.7302994,-9.5895073,-2.1443184,-5.6502934,1.7656744 C01 [X(C18H19F2N3O1)] 1.4914519 -0.2101436 -0.0441379 0.000006581 0.000012524 -0.000005308 0.000000177 0.000002012 -0.000000175 0.000000463 0.000001687 -0.000000644 -0.000001762 -0.000017660 -0.000002311 0.000003769 -0.000008003 0.000005193 0.000002440 0.000007753 -0.000002307 -0.000003545 0.000000074 0.000006531 0.000006190 0.000000949 -0.000002907 0.000003135 0.000008274 -0.000005311 0.000003628 -0.000007488 -0.000008335 -0.000007664 0.000006668 -0.000000158 0.000002387 -0.000004659 0.000003401 0.000008179 -0.000010400 -0.000001919 -0.000001532 0.000023228 0.000000907 -0.000008125 -0.000005411 -0.000001114 -0.000010440 -0.000007927 -0.000000589 -0.000003911 0.000011495 0.000000927 0.000009146 -0.000008601 -0.000001259 -0.000000976 0.000007147 -0.000006265 -0.000000389 -0.000007461 0.000016468 -0.000000986 0.000002082 -0.000004801 0.000002563 0.000006110 -0.000008132 -0.000016244 -0.000017189 0.000012283 -0.000000387 0.000000835 0.000001361 0.000002071 -0.000002354 -0.000000044 -0.000001072 -0.000001545 0.000000343 -0.000001107 -0.000003021 0.000002717 -0.000002322 0.000004890 0.000001617 -0.000002109 0.000001119 0.000001178 0.000003079 -0.000001400 0.000000436 0.000002263 -0.000001640 -0.000000690 -0.000000687 0.000002358 -0.000001215 0.000000838 0.000001919 -0.000000669 0.000001321 0.000001250 -0.000001238 0.000001724 0.000000615 -0.000000641 -0.000000390 -0.000001173 -0.000002204 0.000001348 0.000005905 0.000002808 -0.000001705 0.000000374 -0.000000792 -0.000000261 -0.000001359 0.000001284 0.000001834 -0.000001113 0.000000745 0.000002605 -0.000000348 -0.000000948 -0.000001185 -0.000000136 0.000001072 0.000001055 -0.000000380 0.000000707 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0869,-1.2331,2.7177;.9465,.9053,2.2171;-.057,-.8098,-1.9241;-.6186,-1.2292,.2439;3.8736,-.586,-.6056;3.6639,-.3304,.6973;-1.442,2.0774,-.6789;-.1031,2.716,-.486;-2.0556,1.2248,.4202;-2.6387,2.5784,.0917;1.0645,2.334,-1.363;.4164,3.6898,-1.5193;-2.7631,-.0515,.104;-2.0344,-1.2509,.0244;-4.144,-.1175,-.1058;-2.6612,-2.4594,-.262;-4.7771,-1.3255,-.394;-4.0377,-2.5024,-.4727;.2677,-.939,-.751;1.6917,-.7829,-.347;2.3476,-.447,.8677;2.7244,-.8563,-1.2644;1.8197,-.1586,2.2282;5.2284,-.5716,-1.135;-1.6384,1.7289,-1.6887;.1356,2.9452,.5487;-1.4545,1.1808,1.3235;-3.5901,2.6274,-.4243;-2.4797,3.3772,.8076;.8826,1.5867,-2.1257;2.0464,2.2834,-.9064;.9567,4.5652,-1.1773;-.1965,3.8576,-2.3982;-4.7338,.788,-.03;-2.0589,-3.3578,-.3293;-5.8499,-1.3456,-.5509;-.2802,-1.3804,1.1827;-4.5239,-3.4443,-.6988;2.687,-1.0638,-2.3211;2.6192,.0539,2.9377;5.1816,-.6858,-2.217;5.7039,.3777,-.8876;5.8072,-1.3903,-.7045; Gaussian 16 GINC-CIBELES2-317 APULGAR Optimization sedaxane_trans CONF29 gas EM64L-G16RevC.01 123 C1[X(C18H19F2N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0869,-1.2331,2.7177;.9465,.9053,2.2171;-.057,-.8098,-1.9241;-.6186,-1.2292,.2439;3.8736,-.586,-.6056;3.6639,-.3304,.6973;-1.442,2.0774,-.6789;-.1031,2.716,-.486;-2.0556,1.2248,.4202;-2.6387,2.5784,.0917;1.0645,2.334,-1.363;.4164,3.6898,-1.5193;-2.7631,-.0515,.104;-2.0344,-1.2509,.0244;-4.144,-.1175,-.1057;-2.6612,-2.4594,-.262;-4.7771,-1.3255,-.394;-4.0377,-2.5024,-.4727;.2677,-.939,-.751;1.6917,-.7829,-.347;2.3476,-.447,.8677;2.7244,-.8563,-1.2644;1.8197,-.1586,2.2282;5.2284,-.5716,-1.135;-1.6384,1.7289,-1.6887;.1356,2.9452,.5487;-1.4545,1.1808,1.3235;-3.5901,2.6274,-.4243;-2.4797,3.3772,.8076;.8826,1.5867,-2.1257;2.0464,2.2834,-.9064;.9567,4.5652,-1.1773;-.1965,3.8576,-2.3982;-4.7338,.788,-.03;-2.0589,-3.3578,-.3293;-5.8499,-1.3456,-.5509;-.2802,-1.3804,1.1827;-4.5239,-3.4443,-.6988;2.687,-1.0638,-2.3211;2.6192,.0539,2.9377;5.1816,-.6858,-2.217;5.7039,.3777,-.8876;5.8072,-1.3903,-.7045; Optimization sedaxane_trans CONF29 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 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 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 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_trans/gas/CONF29/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 23 23 19 14 19 37 6 22 24 21 8 9 10 25 11 12 26 10 13 27 28 29 12 30 31 32 33 14 15 16 17 34 18 35 18 36 38 20 21 22 23 39 40 41 42 43 1.3896 1.3764 1.2241 1.4329 1.3636 1.0093 1.3442 1.3519 1.4547 1.3325 1.4959 1.5204 1.5089 1.0861 1.5094 1.5119 1.0863 1.5101 1.4931 1.0859 1.0834 1.0844 1.5108 1.0832 1.0841 1.0841 1.0846 1.4057 1.3982 1.3912 1.394 1.0833 1.3932 1.0837 1.3922 1.0844 1.0838 1.4884 1.4207 1.3833 1.4875 1.0775 1.0899 1.0891 1.0901 1.0912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 14 19 6 6 22 5 8 8 8 9 10 7 7 7 11 12 7 7 10 10 13 7 7 9 9 28 8 8 12 12 30 8 8 11 11 32 9 9 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 4 19 19 21 6 6 20 5 5 20 1 1 1 2 2 21 5 5 5 41 41 42 4 4 4 5 5 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 37 37 22 24 24 21 9 10 25 25 25 11 12 26 26 26 13 27 13 27 27 28 29 28 29 29 30 31 30 31 31 32 33 32 33 33 14 15 15 13 16 16 17 34 34 18 35 35 18 36 36 17 38 38 4 20 20 21 22 22 20 23 23 20 39 39 2 21 40 21 40 40 41 42 43 42 43 43 122.2535 118.1282 119.5126 112.1941 119.7417 128.0541 105.1534 120.4891 120.1442 114.754 114.7873 115.973 120.6191 119.6279 114.1794 115.9006 116.0815 121.1634 113.6216 122.4896 115.5321 113.8194 117.9214 117.7383 118.8986 117.3927 114.1955 116.9911 117.8915 118.3074 118.2943 114.6102 118.4073 117.3404 118.5734 117.7156 114.3531 119.7117 122.6902 117.5936 119.3837 119.3314 121.2849 121.3644 119.1896 119.4415 120.207 118.8553 120.9336 120.1997 119.6913 120.108 119.3487 120.1095 120.5415 123.3146 120.1912 116.494 134.3085 121.9145 103.5887 111.5556 116.7821 131.6033 107.5074 123.0846 129.3968 105.4268 111.0653 107.9542 111.5705 108.6547 111.8923 108.6893 109.4108 110.0571 109.6074 109.6394 109.4216 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 19 37 37 14 14 37 37 22 24 6 6 24 24 6 6 6 22 22 22 5 5 9 9 9 10 10 10 25 25 25 8 8 25 25 8 8 25 25 7 7 26 26 7 7 26 26 13 13 27 27 7 7 10 10 27 27 30 30 31 31 9 9 15 15 9 9 14 14 4 4 13 13 13 13 34 34 14 14 35 35 15 15 36 36 3 3 4 4 19 19 22 22 19 19 21 21 6 6 6 20 20 20 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 14 14 14 14 19 19 19 19 6 6 22 22 22 22 24 24 24 24 24 24 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 13 16 13 16 3 20 3 20 21 21 20 39 20 39 41 42 43 41 42 43 20 23 11 12 26 11 12 26 11 12 26 13 27 13 27 28 29 28 29 30 31 30 31 32 33 32 33 28 29 28 29 14 15 14 15 14 15 32 33 32 33 4 16 4 16 17 34 17 34 18 35 18 35 18 36 18 36 17 38 17 38 16 38 16 38 21 22 21 22 6 23 6 23 5 39 5 39 1 2 40 1 2 40 -84.9239 95.1391 91.3175 -88.6195 -7.6381 172.5093 176.1709 -3.6817 0.2306 -178.7031 -0.3088 178.5776 178.5155 -2.5981 -173.5628 -53.9063 66.3565 7.691 127.3474 -112.3898 -0.0644 -177.5947 116.5827 -172.7887 -28.7156 -172.8773 -102.2486 41.8245 -27.2443 43.3844 -172.5425 -138.6831 2.5412 5.1326 146.3569 140.8975 -2.4965 -4.3374 -147.7314 0.0474 -142.9255 144.7829 1.8101 141.2533 -2.5899 -2.1654 -146.0086 -2.2117 142.2085 -148.8059 -4.3856 87.8325 -92.9533 159.57 -21.2157 -53.3219 125.8923 -145.3614 -0.6234 0.4436 145.1816 -0.2279 179.7079 -179.4817 0.454 -179.7253 -0.4967 -0.4953 178.7333 179.7108 -1.0184 -0.225 179.0459 0.3085 179.9454 -178.9182 0.7187 0.0211 179.808 -179.2344 0.5525 -0.0614 -179.8473 -179.6968 0.5173 156.1316 -17.9908 -24.0109 161.8667 -174.9826 2.0685 -0.1133 176.9379 175.9207 -2.8718 0.2443 -178.5483 -124.4859 118.2047 -3.7699 58.5864 -58.7229 179.3024 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00153 0.00196 0.00481 0.00528 0.00686 0.00845 0.00925 0.01397 0.01521 0.01661 0.01688 0.01720 0.01728 0.01766 0.01795 0.01858 0.01978 0.02061 0.02125 0.02132 0.02366 0.02455 0.02486 0.02718 0.02873 0.02999 0.03090 0.03212 0.03320 0.03437 0.04395 0.04618 0.04986 0.05363 0.05644 0.05845 0.05988 0.06007 0.06067 0.06300 0.06934 0.07063 0.07363 0.07734 0.08650 0.09808 0.10061 0.10984 0.11429 0.11618 0.12180 0.12362 0.12879 0.13214 0.14231 0.15227 0.15499 0.15752 0.15896 0.16102 0.17297 0.17619 0.18744 0.19253 0.19344 0.19369 0.19705 0.20133 0.20419 0.21994 0.22011 0.22490 0.22854 0.23034 0.23588 0.24421 0.25015 0.25703 0.25919 0.26496 0.26950 0.30063 0.31357 0.31968 0.32350 0.32963 0.33700 0.34045 0.34155 0.34382 0.34632 0.34750 0.34830 0.34859 0.34889 0.35064 0.35127 0.35189 0.35356 0.35484 0.35601 0.35654 0.35700 0.35896 0.37192 0.37243 0.37457 0.39552 0.40126 0.41711 0.42279 0.42646 0.44761 0.45740 0.46313 0.46404 0.47521 0.50455 0.54919 0.57168 0.77044 0.79220 Angle between quadratic step and forces= 76.32 degrees. 1 2 0.00063690 0.00000023 0.00000018 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 2.62598 2.60101 2.31324 2.70780 2.57691 1.90736 2.54021 2.55475 2.74891 2.51804 2.82683 2.87307 2.85149 2.05246 2.85241 2.85717 2.05283 2.85360 2.82160 2.05204 2.04729 2.04924 2.85503 2.04692 2.04865 2.04859 2.04957 2.65632 2.64231 2.62891 2.63426 2.04721 2.63272 2.04799 2.63084 2.04923 2.04812 2.81265 2.68474 2.61405 2.81096 2.03622 2.05961 2.05803 2.05995 2.06203 2.13373 2.06173 2.08589 1.95816 2.08989 2.23496 1.83527 2.10293 2.09691 2.00283 2.00342 2.02411 2.10520 2.08790 1.99281 2.02285 2.02600 2.11470 1.98307 2.13785 2.01641 1.98652 2.05812 2.05492 2.07517 2.04889 1.99309 2.04188 2.05759 2.06485 2.06463 2.00032 2.06660 2.04798 2.06950 2.05452 1.99584 2.08936 2.14135 2.05240 2.08364 2.08273 2.11682 2.11821 2.08025 2.08465 2.09801 2.07442 2.11069 2.09788 2.08901 2.09628 2.08303 2.09631 2.10385 2.15225 2.09773 2.03320 2.34412 2.12781 1.80796 1.94701 2.03823 2.29691 1.87636 2.14823 2.25840 1.84004 1.93845 1.88416 1.94727 1.89638 1.95289 1.89699 1.90958 1.92086 1.91301 1.91357 1.90977 -1.48220 1.66049 1.59379 -1.54670 -0.13331 3.01086 3.07476 -0.06426 0.00403 -3.11896 -0.00539 3.11677 3.11568 -0.04535 -3.02924 -0.94084 1.15814 0.13423 2.22263 -1.96157 -0.00112 -3.09961 2.03475 -3.01573 -0.50118 -3.01728 -1.78458 0.72997 -0.47550 0.75720 -3.01144 -2.42048 0.04435 0.08958 2.55441 2.45912 -0.04357 -0.07570 -2.57840 0.00083 -2.49452 2.52694 0.03159 2.46534 -0.04520 -0.03779 -2.54833 -0.03860 2.48201 -2.59715 -0.07654 1.53297 -1.62234 2.78502 -0.37028 -0.93064 2.19724 -2.53703 -0.01088 0.00774 2.53390 -0.00398 3.13649 -3.13255 0.00792 -3.13680 -0.00867 -0.00865 3.11948 3.13654 -0.01777 -0.00393 3.12494 0.00538 3.14064 -3.12271 0.01254 0.00037 3.13824 -3.12823 0.00964 -0.00107 -3.13893 -3.13630 0.00903 2.72501 -0.31400 -0.41907 2.82511 -3.05402 0.03610 -0.00198 3.08815 3.07040 -0.05012 0.00426 -3.11625 -2.17269 2.06306 -0.06580 1.02253 -1.02491 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0.00058 0.00056 0.00053 -0.00010 -0.00003 -0.00009 -0.00002 -0.00010 -0.00009 -0.00007 -0.00006 -0.00010 -0.00005 -0.00006 -0.00001 -0.00004 -0.00001 -0.00001 0.00003 -0.00003 -0.00007 0.00011 0.00006 -0.00013 -0.00026 -0.00012 -0.00025 -0.00024 -0.00036 -0.00000 -0.00000 -0.00000 -0.00001 -0.00006 -0.00016 0.00006 -0.00004 0.00014 0.00014 0.00002 0.00001 -0.00007 -0.00007 0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00022 0.00004 -0.00028 -0.00002 0.00022 0.00027 -0.00001 0.00005 -0.00013 -0.00019 0.00006 -0.00000 -0.00032 -0.00033 -0.00028 -0.00037 -0.00038 -0.00034 2.62590 2.60104 2.31324 2.70781 2.57693 1.90737 2.54021 2.55475 2.74891 2.51806 2.82685 2.87305 2.85148 2.05246 2.85240 2.85717 2.05283 2.85359 2.82162 2.05206 2.04730 2.04925 2.85501 2.04692 2.04865 2.04860 2.04957 2.65629 2.64233 2.62895 2.63424 2.04721 2.63270 2.04799 2.63087 2.04923 2.04812 2.81268 2.68473 2.61407 2.81099 2.03622 2.05962 2.05804 2.05996 2.06202 2.13374 2.06170 2.08585 1.95816 2.08989 2.23497 1.83527 2.10298 2.09689 2.00282 2.00339 2.02413 2.10521 2.08786 1.99280 2.02287 2.02602 2.11475 1.98313 2.13782 2.01642 1.98648 2.05817 2.05491 2.07521 2.04887 1.99304 2.04188 2.05761 2.06489 2.06463 2.00029 2.06661 2.04797 2.06952 2.05454 1.99581 2.08940 2.14131 2.05240 2.08369 2.08268 2.11681 2.11822 2.08022 2.08467 2.09802 2.07439 2.11071 2.09787 2.08903 2.09627 2.08302 2.09633 2.10383 2.15225 2.09773 2.03321 2.34416 2.12776 1.80796 1.94701 2.03823 2.29691 1.87636 2.14824 2.25839 1.84005 1.93848 1.88418 1.94725 1.89637 1.95286 1.89700 1.90962 1.92083 1.91300 1.91356 1.90977 -1.48155 1.66124 1.59349 -1.54691 -0.13375 3.01048 3.07529 -0.06367 0.00411 -3.11927 -0.00548 3.11673 3.11603 -0.04494 -3.03029 -0.94187 1.15712 0.13272 2.22113 -1.96306 -0.00117 -3.09970 2.03533 -3.01517 -0.50065 -3.01668 -1.78400 0.73053 -0.47492 0.75776 -3.01090 -2.42058 0.04432 0.08949 2.55439 2.45903 -0.04366 -0.07577 -2.57846 0.00072 -2.49457 2.52688 0.03158 2.46530 -0.04521 -0.03780 -2.54831 -0.03863 2.48193 -2.59704 -0.07648 1.53283 -1.62260 2.78490 -0.37053 -0.93088 2.19687 -2.53704 -0.01088 0.00774 2.53389 -0.00404 3.13634 -3.13249 0.00789 -3.13665 -0.00853 -0.00862 3.11950 3.13648 -0.01784 -0.00390 3.12497 0.00539 3.14064 -3.12270 0.01255 0.00037 3.13825 -3.12823 0.00965 -0.00109 -3.13895 -3.13632 0.00900 2.72480 -0.31396 -0.41934 2.82509 -3.05380 0.03638 -0.00198 3.08819 3.07027 -0.05031 0.00432 -3.11626 -2.17300 2.06273 -0.06608 1.02216 -1.02529 3.12908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.003964 0.000637 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.789117e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 666 A 642 A 642 1016 666 87 87 2147.9271913994 43 43 43 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 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0859,-1.8994,2.3849;1.0328,.3007,2.3734;-.124,-.411,-2.0145;-.6635,-1.2785,.0222;3.8366,-.6424,-.7903;3.6629,-.6742,.5422;-1.3539,2.1806,-.1237;.0157,2.7066,.1679;-1.9848,1.1304,.7767;-2.5123,2.5453,.7719;1.1484,2.4825,-.8044;.5594,3.8639,-.639;-2.7549,-.0146,.2063;-2.0827,-1.1945,-.1568;-4.141,.0227,.0261;-2.7685,-2.2832,-.6854;-4.8333,-1.065,-.504;-4.1492,-2.2236,-.8616;.2164,-.8103,-.9085;1.6532,-.8047,-.5203;2.346,-.7731,.7196;2.6643,-.7136,-1.4599;1.8571,-.7731,2.1245;5.1806,-.5648,-1.3413;-1.5846,2.0731,-1.1796;.2837,2.6906,1.2205;-1.3696,.8631,1.6306;-3.4699,2.7455,.3065;-2.3041,3.1583,1.6419;.9188,1.931,-1.708;2.1354,2.2927,-.3981;1.1448,4.6193,-.1274;-.0616,4.2469,-1.4415;-4.6879,.9116,.3166;-2.2088,-3.1677,-.9665;-5.9086,-1.007,-.6312;-.3149,-1.6477,.8945;-4.6816,-3.0716,-1.2765;2.5979,-.6798,-2.5349;2.6785,-.7554,2.8407;5.1085,-.4341,-2.4201;5.7029,.2861,-.9038;5.7298,-1.4811,-1.1188; 0.3618986 0.1803650 0.1578841 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= 642 RedAO= T EigKep= 1.36D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 8.06D-07 NBFU= 639 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= 664 664 664 664 664 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.81882867333 -1136.81882867311 0.000000000212 -1136.81882867 2 1.132259786298e+03 -6.952142449056e+03 2.535185159420e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245822358 LenY= 4245378136 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13333 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 129 IRICut= 322 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.78% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.80D-14 1.00D-09 XBig12= 2.63D+02 5.30D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.80D-14 1.00D-09 XBig12= 5.95D+01 1.87D+00. 129 vectors produced by pass 2 Test12= 4.80D-14 1.00D-09 XBig12= 5.70D-01 6.59D-02. 129 vectors produced by pass 3 Test12= 4.80D-14 1.00D-09 XBig12= 2.59D-03 5.55D-03. 129 vectors produced by pass 4 Test12= 4.80D-14 1.00D-09 XBig12= 6.45D-06 1.87D-04. 120 vectors produced by pass 5 Test12= 4.80D-14 1.00D-09 XBig12= 1.04D-08 5.20D-06. 49 vectors produced by pass 6 Test12= 4.80D-14 1.00D-09 XBig12= 1.49D-11 2.26D-07. 3 vectors produced by pass 7 Test12= 4.80D-14 1.00D-09 XBig12= 1.96D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 817 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.336 14.189 215.554 -5.637 8.920 184.161 392.689 9.226 320.855 0.090 11.994 316.663 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT122819.100S 2021-12-24T17:07:22.000 -24.70731 -24.70257 -19.08821 -14.42586 -14.36286 -14.34033 -10.35795 -10.28345 -10.23957 -10.23395 -10.23122 -10.21131 -10.20058 -10.18557 -10.17582 -10.17560 -10.17538 -10.17394 -10.17299 -10.17249 -10.17030 -10.16481 -10.16057 -10.15808 -1.27099 -1.21336 -1.08924 -1.04282 -0.93635 -0.88507 -0.87424 -0.85226 -0.83240 -0.82284 -0.77097 -0.75305 -0.74938 -0.71130 -0.65993 -0.63929 -0.62821 -0.61825 -0.61099 -0.59263 -0.58789 -0.57807 -0.57148 -0.56546 -0.55862 -0.55566 -0.53713 -0.51676 -0.50998 -0.49961 -0.49073 -0.48499 -0.47186 -0.46535 -0.45297 -0.45165 -0.44665 -0.44176 -0.43322 -0.43135 -0.42948 -0.42038 -0.41695 -0.41355 -0.40270 -0.38707 -0.37362 -0.37123 -0.36107 -0.35737 -0.35295 -0.33906 -0.33556 -0.33196 -0.30744 -0.29168 -0.28212 -0.27467 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0.37133 0.37440 0.37801 0.38024 0.38816 0.39005 0.39365 0.39859 0.40129 0.40531 0.41351 0.41406 0.41951 0.42167 0.43882 0.44316 0.45073 0.45216 0.45781 0.46928 0.47301 0.47806 0.47972 0.48553 0.49245 0.50183 0.50542 0.51661 0.52834 0.53030 0.53618 0.54408 0.54829 0.55150 0.55879 0.56376 0.57168 0.57771 0.58678 0.59282 0.59381 0.60295 0.60798 0.61168 0.61578 0.62025 0.62124 0.63020 0.63319 0.63930 0.64315 0.64814 0.65113 0.65597 0.66097 0.66915 0.67850 0.67855 0.68763 0.68995 0.69438 0.69886 0.70399 0.70500 0.70779 0.71082 0.71325 0.71862 0.72197 0.72870 0.73826 0.74000 0.74367 0.74476 0.75847 0.76425 0.76703 0.76878 0.77392 0.78323 0.79162 0.79853 0.80121 0.81039 0.81286 0.82070 0.82632 0.83217 0.84109 0.84579 0.85476 0.85673 0.86363 0.86864 0.87839 0.87953 0.89280 0.90135 0.91056 0.92091 0.93144 0.93598 0.94027 0.94773 0.95584 0.96192 0.97370 0.98036 0.98626 0.99181 0.99696 1.01744 1.01956 1.02845 1.03164 1.04192 1.04665 1.05865 1.06522 1.07086 1.08358 1.09261 1.10468 1.11023 1.12669 1.12784 1.13745 1.15347 1.16131 1.16523 1.18241 1.19751 1.20739 1.22728 1.25061 1.26225 1.28417 1.29191 1.29246 1.30561 1.31298 1.32199 1.32720 1.34718 1.35065 1.35395 1.36391 1.37268 1.38919 1.39305 1.40849 1.41077 1.41361 1.43157 1.44869 1.45605 1.46092 1.47137 1.48417 1.49335 1.50115 1.50375 1.51150 1.52242 1.52802 1.52946 1.53303 1.53616 1.53713 1.53987 1.55106 1.55994 1.56523 1.57487 1.58550 1.58767 1.59109 1.60768 1.61357 1.61527 1.62008 1.62851 1.63264 1.63956 1.64733 1.65586 1.66176 1.67007 1.68039 1.69007 1.69428 1.71228 1.71498 1.73140 1.74050 1.74354 1.75729 1.76076 1.76470 1.77482 1.77785 1.78332 1.78988 1.79333 1.80466 1.82401 1.83567 1.84474 1.84946 1.85768 1.85967 1.86847 1.87937 1.88151 1.89316 1.90344 1.91108 1.91212 1.91994 1.92510 1.93137 1.93887 1.94375 1.95902 1.96722 1.97627 1.98866 2.00898 2.01267 2.01794 2.02636 2.03025 2.04484 2.05029 2.05384 2.05944 2.06875 2.07609 2.08412 2.09611 2.10455 2.12734 2.13276 2.14128 2.16149 2.16571 2.17856 2.18986 2.20034 2.20445 2.21537 2.23512 2.24635 2.27157 2.28409 2.29842 2.30255 2.30687 2.31517 2.33234 2.33821 2.35086 2.36432 2.37628 2.38464 2.39871 2.41201 2.42088 2.43147 2.44298 2.44612 2.46352 2.47008 2.48925 2.49291 2.50071 2.50482 2.53160 2.55971 2.57156 2.58543 2.59284 2.61684 2.62283 2.63660 2.64428 2.65094 2.66326 2.67175 2.69282 2.69863 2.70753 2.70865 2.71320 2.72105 2.72794 2.72838 2.74616 2.75160 2.75677 2.77463 2.78090 2.78586 2.78943 2.80650 2.82398 2.83026 2.84602 2.85261 2.87019 2.87463 2.88860 2.88996 2.89948 2.90797 2.92034 2.93250 2.93823 2.93991 2.94180 2.95016 2.95541 2.97875 2.98227 3.00147 3.00783 3.01155 3.02870 3.04755 3.05158 3.05514 3.07064 3.07925 3.10760 3.12776 3.14808 3.15649 3.16608 3.19226 3.22067 3.23838 3.24937 3.31078 3.32029 3.37440 3.37554 3.39219 3.41342 3.42641 3.44243 3.46249 3.50188 3.54726 3.55229 3.56935 3.58656 3.60308 3.62497 3.62770 3.64047 3.67437 3.68258 3.71599 3.72877 3.75667 3.77181 3.77778 3.79709 3.79752 3.83128 3.84894 3.85555 3.88842 3.90104 3.93697 3.99650 4.00535 4.01376 4.02954 4.06494 4.07776 4.09451 4.11593 4.14277 4.18528 4.20621 4.21832 4.30204 4.36996 4.37399 4.44739 4.58332 4.61422 4.63605 4.77418 4.85935 4.89593 4.90410 4.97946 5.08571 5.18367 5.32584 5.43081 5.86229 6.38217 6.40372 6.42632 6.47863 6.57777 6.70334 23.61543 23.67182 23.78470 23.88229 23.90027 23.90345 23.92215 23.93073 23.94498 23.94854 23.97114 23.97981 24.01607 24.03878 24.09153 24.10042 24.12225 24.19763 35.50217 35.57663 35.66958 50.08008 66.77655 66.83177 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.103971 -0.065288 -0.235748 -0.003019 0.034177 0.039210 -0.089181 0.039555 -0.130144 -0.487942 -0.375378 -0.426560 1.043942 -0.223790 -0.389351 -0.016094 -0.482342 -0.116498 -0.748294 1.221958 -1.070302 -0.281034 0.089426 -0.236576 0.163733 0.144566 0.181849 0.131197 0.141783 0.182824 0.141859 0.138468 0.141833 0.115681 0.116581 0.123803 0.287653 0.124137 0.150927 0.202372 0.153776 0.186371 0.183833 -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 23 24 F F O N N N C C C C C C C C C C C C C C C C C C -0.103971 -0.065288 -0.235748 0.284634 0.034177 0.039210 0.074552 0.184120 0.051705 -0.214963 -0.050695 -0.146260 1.043942 -0.223790 -0.273670 0.100488 -0.358539 0.007639 -0.748294 1.221958 -1.070302 -0.130107 0.291797 0.287404 -0.00000 1.47937535e+00 -2.54388365e-01 -1.31429246e-01 2.91336433e+02 1.41893716e+01 2.15553692e+02 -5.63692591e+00 8.91974314e+00 1.84160876e+02 -2.1961 -0.0002 -0.0001 0.0004 2.0885 5.4180 25.4475 34.0090 39.4863 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.4098 34.0064 39.4743 50.4072 55.7049 63.9383 69.5016 91.8752 99.5460 119.5807 125.1834 135.9764 170.9486 189.1253 194.2196 208.5015 247.6976 251.2881 271.5790 313.3525 357.8749 368.3983 385.0698 406.9092 431.3141 441.0181 468.7049 490.0540 509.5089 523.2532 546.2300 577.7728 585.0913 614.6836 632.6506 716.6636 723.4062 745.9093 753.6526 759.9751 773.9707 778.5912 807.5155 817.0903 826.4397 853.8174 863.7592 871.6797 881.0268 896.6354 914.7138 933.0383 962.0193 969.1537 987.5775 991.8630 997.4224 1015.2340 1031.6990 1049.1361 1059.1575 1064.8274 1072.3688 1076.2922 1085.9485 1096.2129 1112.1703 1120.3163 1127.8785 1144.0717 1146.7397 1189.6545 1192.4517 1195.2261 1203.4854 1220.4427 1230.5249 1241.6647 1260.2281 1289.2040 1306.6862 1314.3505 1322.0401 1324.1964 1348.6233 1356.9360 1395.9786 1420.5053 1450.2362 1453.9044 1471.2691 1473.6329 1479.2434 1480.9835 1495.7430 1501.9981 1514.6442 1522.8071 1525.1262 1542.6908 1580.0890 1613.3497 1642.0642 1714.9074 3051.7424 3109.5421 3115.5685 3116.3982 3121.7900 3122.8125 3126.0776 3132.0219 3139.5071 3147.2564 3161.4852 3174.4961 3184.1330 3189.5532 3191.7690 3199.3636 3209.0523 3266.5763 3607.0138 5.8434 4.3818 4.5922 3.3676 1.3415 5.3099 7.1150 3.5790 3.2057 4.0386 5.4759 5.7006 6.6428 4.0317 5.0298 3.8003 4.8365 4.0286 3.5334 5.0016 5.7489 4.5061 3.3243 5.6467 2.8892 2.9238 2.1144 2.3830 4.2648 4.7741 3.3530 7.6893 4.2975 5.2859 4.6681 4.7109 9.6705 2.3133 2.4751 1.5902 4.1077 1.8445 4.7412 1.1692 1.4327 3.0213 1.9752 1.5406 2.2053 4.0281 3.6549 3.3523 2.2065 1.5491 2.7368 6.8615 1.3089 1.4788 6.5470 1.3021 1.6954 3.0752 1.5985 1.3160 1.9628 1.1068 1.7143 1.9024 1.1287 1.8827 1.4622 1.1989 2.3168 1.4036 1.9974 2.2551 2.2055 1.7448 2.7050 2.2356 1.5463 1.6556 2.8803 3.1549 1.2757 1.7520 1.5586 3.2512 1.8823 1.3865 1.1027 1.7552 1.0542 2.1774 1.4687 3.9835 1.4981 1.5045 2.2270 2.3702 5.1481 5.9326 6.0737 9.6140 1.0326 1.0519 1.0550 1.0583 1.0898 1.1053 1.0866 1.0886 1.0881 1.1051 1.0858 1.0895 1.0933 1.1191 1.0979 1.1151 1.1159 1.0994 1.0775 0.0022 0.0030 0.0042 0.0050 0.0025 0.0128 0.0202 0.0178 0.0187 0.0340 0.0506 0.0621 0.1144 0.0850 0.1118 0.0973 0.1748 0.1499 0.1535 0.2894 0.4338 0.3603 0.2904 0.5509 0.3167 0.3351 0.2737 0.3372 0.6523 0.7701 0.5894 1.5123 0.8668 1.1767 1.1008 1.4256 2.9817 0.7583 0.8283 0.5411 1.4498 0.6588 1.8215 0.4599 0.5765 1.2977 0.8683 0.6897 1.0086 1.9080 1.8018 1.7195 1.2031 0.8573 1.5727 3.9771 0.7672 0.8980 4.1058 0.8444 1.1206 2.0544 1.0830 0.8982 1.3638 0.7836 1.2494 1.4068 0.8459 1.4519 1.1329 0.9997 1.9410 1.1814 1.7045 1.9790 1.9676 1.5849 2.5311 2.1892 1.5555 1.6851 2.9661 3.2594 1.3670 1.9006 1.7895 3.8652 2.3325 1.7268 1.4064 2.2458 1.3591 2.8137 1.9359 5.2949 2.0250 2.0556 3.0520 3.3234 7.5729 9.0982 9.6491 16.6585 5.6659 5.9926 6.0336 6.0556 6.2573 6.3506 6.2565 6.2914 6.3188 6.4496 6.3942 6.4691 6.5311 6.7078 6.5897 6.7250 6.7704 6.9118 8.2598 0.6625 1.4352 0.0602 2.5823 0.3029 3.6314 0.2703 0.6636 1.5651 1.1486 0.5676 3.1766 6.2187 0.3553 2.9477 4.1974 6.6484 2.9554 3.1377 4.8373 14.4068 3.2025 0.0826 0.9458 16.9235 0.3506 28.0796 22.0659 1.6168 0.9521 3.3837 3.6458 4.1380 7.5622 2.8819 0.2757 2.0371 22.0097 15.9039 8.4411 22.8619 15.6422 73.1165 4.3897 8.7585 3.1190 13.7952 5.6333 18.8855 32.8914 13.3526 2.9660 2.8274 6.2292 9.3686 168.4382 0.1415 4.4144 59.9572 9.4239 17.3139 16.2911 4.7859 6.1255 47.2189 3.3773 13.5660 1.2337 3.2919 25.2476 19.8885 3.1313 107.0747 9.0962 1.5454 1.6338 3.6186 1.7501 17.5746 146.6870 0.6327 9.8842 9.4130 3.2986 10.1544 11.3545 1.6272 12.4234 16.8227 1.3056 2.8620 6.0403 8.5987 9.1262 4.7039 26.4135 2.6015 7.2296 34.8046 215.7302 190.9490 0.8276 5.4732 196.6861 36.9432 26.1977 14.3856 17.3820 16.7840 7.8007 4.1113 0.2512 6.4696 4.8967 1.2197 10.8642 20.6118 7.4810 12.2252 13.1820 13.8027 3.0299 100.2453 0.02 -0.18 -0.05 -0.09 -0.18 0.08 -0.03 0.03 0.03 -0.01 -0.04 0.01 -0.03 0.15 0.03 -0.03 0.06 0.03 0.08 -0.02 -0.10 0.08 -0.03 -0.10 0.05 0.02 -0.07 0.08 0.04 -0.12 0.08 -0.02 -0.11 0.09 -0.02 -0.09 0.02 0.02 -0.02 -0.01 -0.02 0.03 0.02 0.04 -0.00 -0.05 -0.03 0.11 -0.02 0.03 0.07 -0.05 -0.01 0.13 -0.02 -0.00 0.02 -0.02 0.02 0.02 -0.03 -0.02 0.02 -0.02 0.12 0.03 -0.03 -0.13 0.02 -0.03 0.27 0.04 0.09 -0.05 -0.10 0.09 -0.04 -0.10 0.04 0.04 -0.06 0.09 0.04 -0.14 0.09 0.06 -0.14 0.08 -0.02 -0.11 0.08 -0.03 -0.11 0.09 -0.03 -0.09 0.08 -0.01 -0.09 0.05 0.07 -0.04 -0.08 -0.06 0.14 -0.02 0.05 0.09 -0.01 -0.10 -0.02 -0.08 -0.02 0.19 -0.02 0.18 0.03 -0.04 -0.13 0.02 -0.04 0.28 0.05 -0.11 0.30 0.06 0.04 0.31 0.03 -0.03 0.05 0.02 -0.03 0.05 -0.01 0.02 -0.17 -0.06 -0.01 -0.07 -0.02 -0.01 0.06 0.02 -0.03 0.09 0.02 0.01 -0.02 0.08 0.05 -0.06 -0.03 0.08 -0.07 0.08 0.10 -0.06 0.22 -0.05 -0.08 -0.14 0.01 -0.07 -0.07 0.03 -0.02 0.05 -0.01 -0.02 -0.02 0.03 0.04 0.05 -0.04 0.04 -0.10 -0.00 0.10 -0.03 -0.04 0.10 -0.11 0.00 -0.10 -0.03 -0.01 -0.04 0.00 -0.02 0.03 0.01 0.00 -0.02 0.01 -0.03 0.05 0.01 -0.01 0.14 0.04 -0.10 0.05 0.10 0.15 -0.08 -0.06 0.15 -0.13 0.00 0.06 -0.01 0.33 0.20 -0.12 0.24 -0.14 -0.07 -0.12 -0.01 -0.11 -0.23 0.08 -0.09 -0.11 -0.06 -0.04 -0.00 0.06 0.04 0.10 -0.07 0.04 -0.15 0.00 0.14 -0.03 -0.03 0.03 0.03 -0.06 0.15 -0.17 0.01 -0.05 0.01 -0.03 0.06 0.01 -0.00 0.04 0.03 -0.09 0.23 -0.03 0.07 0.21 0.13 -0.01 0.10 0.02 -0.02 0.10 -0.05 -0.04 -0.06 -0.02 -0.03 -0.03 -0.01 -0.04 0.05 -0.04 -0.03 0.09 -0.04 0.10 -0.08 -0.01 0.09 -0.11 0.11 -0.02 -0.02 -0.02 0.03 -0.00 -0.13 0.16 -0.10 0.19 0.17 -0.09 0.19 -0.02 -0.02 -0.02 -0.03 -0.03 -0.00 -0.02 -0.01 -0.02 -0.03 -0.03 0.01 -0.03 -0.02 -0.00 -0.03 -0.02 0.01 -0.03 -0.04 -0.02 -0.03 -0.01 -0.02 -0.03 0.06 -0.03 -0.04 -0.02 -0.03 -0.02 0.10 -0.02 -0.05 0.09 -0.05 0.20 -0.12 -0.02 0.01 -0.15 0.13 -0.11 0.00 0.06 0.08 0.00 -0.24 -0.04 0.04 -0.15 0.21 -0.06 0.15 0.12 -0.13 0.25 0.14 -0.12 0.26 0.23 -0.06 0.16 -0.01 -0.00 -0.03 -0.04 -0.04 0.02 -0.03 -0.01 -0.00 -0.02 0.01 0.01 -0.04 -0.03 0.03 -0.05 -0.06 -0.03 -0.01 0.13 -0.03 -0.06 -0.03 -0.07 -0.11 0.18 -0.15 0.03 0.16 0.05 -0.11 0.05 -0.04 -0.08 0.05 -0.06 0.01 0.14 -0.03 0.02 -0.05 -0.10 0.01 0.02 0.04 -0.03 0.01 0.03 0.05 -0.04 -0.00 0.05 -0.03 -0.02 0.07 -0.05 -0.01 0.07 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Gaussian 16 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C18H19F2N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0869,-1.2331,2.7177;.9465,.9053,2.2171;-.057,-.8098,-1.9241;-.6186,-1.2292,.2439;3.8736,-.586,-.6056;3.6639,-.3304,.6973;-1.442,2.0774,-.6789;-.1031,2.716,-.486;-2.0556,1.2248,.4202;-2.6387,2.5784,.0917;1.0645,2.334,-1.363;.4164,3.6898,-1.5193;-2.7631,-.0515,.104;-2.0344,-1.2509,.0244;-4.144,-.1175,-.1057;-2.6612,-2.4594,-.262;-4.7771,-1.3255,-.394;-4.0377,-2.5024,-.4727;.2677,-.939,-.751;1.6917,-.7829,-.347;2.3476,-.447,.8677;2.7244,-.8563,-1.2644;1.8197,-.1586,2.2282;5.2284,-.5716,-1.135;-1.6384,1.7289,-1.6887;.1356,2.9452,.5487;-1.4545,1.1808,1.3235;-3.5901,2.6274,-.4243;-2.4797,3.3772,.8076;.8826,1.5867,-2.1257;2.0464,2.2834,-.9064;.9567,4.5652,-1.1773;-.1965,3.8576,-2.3982;-4.7338,.788,-.03;-2.0589,-3.3578,-.3293;-5.8499,-1.3456,-.5509;-.2802,-1.3804,1.1827;-4.5239,-3.4443,-.6988;2.687,-1.0638,-2.3211;2.6192,.0539,2.9377;5.1816,-.6858,-2.217;5.7039,.3777,-.8876;5.8072,-1.3903,-.7045; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_trans/gas/ #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 sedaxane_trans CONF29 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 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 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 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 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 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6.555195 5.481290 6.382924 4.643488 5.979323 6.574274 7.563909 3.408170 2.136596 3.859697 1.083750 3.394601 2.160489 3.382605 4.549478 5.415059 5.478357 5.640836 7.843359 5.282072 6.731605 4.867867 6.178731 6.843294 6.027284 7.000753 8.519866 7.733766 4.942958 0.000000 7.669202 7.675973 5.977509 5.292678 9.753315 9.648972 5.582391 7.037537 4.684755 5.111041 7.874512 8.096944 3.410570 3.859829 2.148642 3.390003 1.084404 2.151445 6.134421 7.565357 8.367725 8.617868 8.243482 11.120747 5.337114 7.446215 5.405158 4.572504 5.958970 7.510348 8.697629 9.036613 7.902335 2.463652 4.297681 0.000000 2.060806 2.792737 3.166709 1.009334 4.591674 4.110308 4.095346 4.426819 3.243496 4.735497 4.699518 5.787338 3.015727 2.106100 4.264249 2.986720 4.765640 4.256493 2.057746 2.566216 2.806364 3.910355 2.644840 6.030878 4.444981 4.391498 2.821073 5.440602 5.254839 4.593643 4.816759 6.515397 6.345594 5.099727 3.059459 5.833397 0.000000 6.931336 7.572795 5.328660 4.587684 8.871063 8.870512 6.323538 7.585373 5.398582 6.360149 8.065928 8.716358 3.905869 3.395826 3.400521 2.151870 2.155536 1.083819 5.407282 6.770535 7.658614 7.717192 7.720330 10.175982 6.005685 8.005737 5.907798 6.149212 7.278813 7.521745 8.718851 9.716879 8.656269 4.289989 2.494002 2.486926 5.080216 0.000000 5.289428 5.244238 2.784191 4.187263 2.139885 3.256219 5.441739 5.043809 5.936677 6.888409 3.885346 5.328721 6.050569 5.275202 7.243288 5.898278 7.713317 7.120862 2.886806 2.228588 3.265586 1.077524 4.718811 2.847499 5.187306 5.551369 5.955937 7.524947 7.497061 3.212398 3.689937 5.999055 5.704438 7.984104 5.634994 8.723064 4.602301 7.764953 0.000000 2.013113 2.010479 5.616538 4.402960 3.812887 2.501698 5.802407 5.120492 5.437137 6.489879 5.109938 6.159280 6.083646 5.643208 7.418414 6.666134 8.228537 7.904398 4.485700 3.514180 2.146977 4.300809 1.089899 4.877078 6.506643 4.498316 4.524466 7.515381 6.448287 5.568040 4.480577 6.328462 7.132179 7.963226 6.648170 9.265827 3.680193 8.745600 5.376664 0.000000 6.435626 6.334753 5.248275 6.324038 2.077831 3.304965 7.339822 6.519008 7.936109 8.783054 5.176803 6.506860 8.301084 7.577204 9.578456 8.275047 10.144416 9.557061 5.134160 3.960541 4.195758 2.640912 5.598221 1.089064 7.254095 6.804090 7.749664 9.546396 9.184298 4.863548 4.512537 6.819395 7.042634 10.260100 7.945343 11.176139 6.470880 10.203446 2.525247 5.803785 0.000000 6.075291 5.705301 5.972677 6.620883 2.087652 2.678556 7.348250 6.273050 7.914394 8.683398 5.057432 6.271096 8.535699 7.960239 9.891284 8.855198 10.629998 10.166864 5.595030 4.211534 3.876377 3.246857 5.008281 1.090080 7.508448 6.297744 7.535051 9.573631 8.879304 5.122483 4.124229 6.336873 7.014733 10.480894 8.632916 11.686508 6.571674 10.920187 3.637949 4.924727 1.780757 0.000000 5.832413 6.118171 6.017799 6.497393 2.096534 2.771647 8.035971 7.200153 8.362239 9.365789 6.066115 7.451978 8.711875 7.876650 10.050112 8.547045 10.589100 9.910187 5.558041 4.175419 3.915468 3.178443 5.100779 1.091180 8.132351 7.248069 7.965921 10.223983 9.679269 5.927436 5.261213 7.695451 8.151904 10.784829 8.117132 11.658244 6.373261 10.533282 3.529277 5.051183 1.782007 1.780446 0.000000 C18H19F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0859,-1.8994,2.3849;1.0328,.3007,2.3734;-.124,-.411,-2.0145;-.6635,-1.2785,.0222;3.8366,-.6424,-.7903;3.6629,-.6742,.5422;-1.3539,2.1806,-.1237;.0157,2.7066,.1679;-1.9848,1.1304,.7767;-2.5123,2.5453,.7719;1.1484,2.4825,-.8044;.5594,3.8639,-.639;-2.7549,-.0146,.2063;-2.0827,-1.1945,-.1568;-4.141,.0227,.0261;-2.7685,-2.2832,-.6854;-4.8333,-1.065,-.504;-4.1492,-2.2236,-.8616;.2164,-.8103,-.9085;1.6532,-.8047,-.5203;2.346,-.7731,.7196;2.6643,-.7136,-1.4599;1.8571,-.7731,2.1245;5.1806,-.5648,-1.3413;-1.5846,2.0731,-1.1796;.2837,2.6906,1.2205;-1.3696,.8631,1.6306;-3.4699,2.7455,.3065;-2.3041,3.1583,1.6419;.9188,1.931,-1.708;2.1354,2.2927,-.3981;1.1448,4.6193,-.1274;-.0616,4.2469,-1.4415;-4.6879,.9116,.3166;-2.2088,-3.1677,-.9665;-5.9086,-1.007,-.6312;-.3149,-1.6477,.8945;-4.6816,-3.0716,-1.2765;2.5979,-.6798,-2.5349;2.6785,-.7554,2.8407;5.1085,-.4341,-2.4201;5.7029,.2861,-.9038;5.7298,-1.4811,-1.1188; 0.3618986 0.1803650 0.1578841 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= 642 RedAO= T EigKep= 1.36D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 8.06D-07 NBFU= 639 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= 664 664 664 664 664 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.81882867330 -1136.81882867 1 1.132259786477e+03 -6.952142451111e+03 2.535185161296e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245822358 LenY= 4245378136 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. PT825.300S 2021-12-24T17:07:57.000 -24.70731 -24.70257 -19.08821 -14.42586 -14.36286 -14.34033 -10.35795 -10.28345 -10.23957 -10.23395 -10.23122 -10.21131 -10.20058 -10.18557 -10.17582 -10.17560 -10.17538 -10.17394 -10.17299 -10.17249 -10.17030 -10.16481 -10.16057 -10.15808 -1.27099 -1.21336 -1.08924 -1.04282 -0.93635 -0.88507 -0.87424 -0.85226 -0.83240 -0.82284 -0.77097 -0.75305 -0.74938 -0.71130 -0.65993 -0.63929 -0.62821 -0.61825 -0.61099 -0.59263 -0.58789 -0.57807 -0.57148 -0.56546 -0.55862 -0.55566 -0.53713 -0.51676 -0.50998 -0.49961 -0.49073 -0.48499 -0.47186 -0.46535 -0.45297 -0.45165 -0.44665 -0.44176 -0.43322 -0.43135 -0.42948 -0.42038 -0.41695 -0.41355 -0.40270 -0.38707 -0.37362 -0.37123 -0.36107 -0.35737 -0.35295 -0.33906 -0.33556 -0.33196 -0.30744 -0.29168 -0.28212 -0.27467 -0.26797 -0.26571 -0.26198 -0.25621 -0.23272 -0.03361 -0.02859 -0.01642 -0.01308 -0.00927 0.00691 0.01045 0.01496 0.02018 0.02437 0.02756 0.03049 0.03457 0.03791 0.04251 0.04800 0.05068 0.05611 0.05908 0.06156 0.06245 0.06891 0.07104 0.07199 0.07891 0.08299 0.08773 0.08882 0.09617 0.09871 0.10671 0.10881 0.10958 0.11114 0.11561 0.11689 0.12071 0.12294 0.13050 0.13308 0.13710 0.14024 0.14147 0.14650 0.14827 0.14964 0.15221 0.15518 0.15887 0.16124 0.16478 0.16697 0.16810 0.17008 0.17293 0.17493 0.17778 0.18104 0.18569 0.18804 0.18934 0.19275 0.19393 0.19622 0.20029 0.20241 0.20376 0.20732 0.20774 0.21092 0.21331 0.21578 0.21742 0.22263 0.22359 0.22765 0.22960 0.23049 0.23475 0.23846 0.23944 0.24087 0.24778 0.24878 0.25074 0.25141 0.25868 0.25920 0.26301 0.26502 0.26752 0.27166 0.27561 0.27746 0.27905 0.28021 0.28501 0.28734 0.29349 0.29586 0.30040 0.30284 0.30306 0.30921 0.31331 0.31375 0.32300 0.32458 0.32663 0.32813 0.33634 0.33854 0.34074 0.34625 0.35167 0.35590 0.36720 0.36884 0.37133 0.37440 0.37801 0.38024 0.38816 0.39005 0.39365 0.39859 0.40129 0.40531 0.41351 0.41406 0.41951 0.42167 0.43882 0.44316 0.45073 0.45216 0.45781 0.46928 0.47301 0.47806 0.47972 0.48553 0.49245 0.50183 0.50542 0.51661 0.52834 0.53030 0.53618 0.54408 0.54829 0.55150 0.55879 0.56376 0.57168 0.57771 0.58678 0.59282 0.59381 0.60295 0.60798 0.61168 0.61578 0.62025 0.62124 0.63020 0.63319 0.63930 0.64315 0.64814 0.65113 0.65597 0.66097 0.66915 0.67850 0.67855 0.68763 0.68995 0.69438 0.69886 0.70399 0.70500 0.70779 0.71082 0.71325 0.71862 0.72197 0.72870 0.73826 0.74000 0.74367 0.74476 0.75847 0.76425 0.76703 0.76878 0.77392 0.78323 0.79162 0.79853 0.80121 0.81039 0.81286 0.82070 0.82632 0.83217 0.84109 0.84579 0.85476 0.85673 0.86363 0.86864 0.87839 0.87953 0.89280 0.90135 0.91056 0.92091 0.93144 0.93598 0.94027 0.94773 0.95584 0.96192 0.97370 0.98036 0.98626 0.99181 0.99696 1.01744 1.01956 1.02845 1.03164 1.04192 1.04665 1.05865 1.06522 1.07086 1.08358 1.09261 1.10468 1.11023 1.12669 1.12784 1.13745 1.15347 1.16131 1.16523 1.18241 1.19751 1.20739 1.22728 1.25061 1.26225 1.28417 1.29191 1.29246 1.30561 1.31298 1.32199 1.32720 1.34718 1.35065 1.35395 1.36391 1.37268 1.38919 1.39305 1.40849 1.41077 1.41361 1.43157 1.44869 1.45605 1.46092 1.47137 1.48417 1.49335 1.50115 1.50375 1.51150 1.52242 1.52802 1.52946 1.53303 1.53616 1.53713 1.53987 1.55106 1.55994 1.56523 1.57487 1.58550 1.58767 1.59109 1.60768 1.61357 1.61527 1.62008 1.62851 1.63264 1.63956 1.64733 1.65586 1.66176 1.67007 1.68039 1.69007 1.69428 1.71228 1.71498 1.73140 1.74050 1.74354 1.75729 1.76076 1.76470 1.77482 1.77785 1.78332 1.78988 1.79333 1.80466 1.82401 1.83567 1.84474 1.84946 1.85768 1.85967 1.86847 1.87937 1.88151 1.89316 1.90344 1.91108 1.91212 1.91994 1.92510 1.93137 1.93887 1.94375 1.95902 1.96722 1.97627 1.98866 2.00898 2.01267 2.01794 2.02636 2.03025 2.04484 2.05029 2.05384 2.05944 2.06875 2.07609 2.08412 2.09611 2.10455 2.12734 2.13276 2.14128 2.16149 2.16571 2.17856 2.18986 2.20034 2.20445 2.21537 2.23512 2.24635 2.27157 2.28409 2.29842 2.30255 2.30687 2.31517 2.33234 2.33821 2.35086 2.36432 2.37628 2.38464 2.39871 2.41201 2.42088 2.43147 2.44298 2.44612 2.46352 2.47008 2.48925 2.49291 2.50071 2.50482 2.53160 2.55971 2.57156 2.58543 2.59284 2.61684 2.62283 2.63660 2.64428 2.65094 2.66326 2.67175 2.69282 2.69863 2.70753 2.70865 2.71320 2.72105 2.72794 2.72838 2.74616 2.75160 2.75677 2.77463 2.78090 2.78586 2.78943 2.80650 2.82398 2.83026 2.84602 2.85261 2.87019 2.87463 2.88860 2.88996 2.89948 2.90797 2.92034 2.93250 2.93823 2.93991 2.94180 2.95016 2.95541 2.97875 2.98227 3.00147 3.00783 3.01155 3.02870 3.04755 3.05158 3.05514 3.07064 3.07925 3.10760 3.12776 3.14808 3.15649 3.16608 3.19226 3.22067 3.23838 3.24937 3.31078 3.32029 3.37440 3.37554 3.39219 3.41342 3.42641 3.44243 3.46249 3.50188 3.54726 3.55229 3.56935 3.58656 3.60308 3.62497 3.62770 3.64047 3.67437 3.68258 3.71599 3.72877 3.75667 3.77181 3.77778 3.79709 3.79752 3.83128 3.84894 3.85555 3.88842 3.90104 3.93697 3.99650 4.00535 4.01376 4.02954 4.06494 4.07776 4.09451 4.11593 4.14277 4.18528 4.20621 4.21832 4.30204 4.36996 4.37399 4.44739 4.58332 4.61422 4.63605 4.77418 4.85935 4.89593 4.90410 4.97946 5.08571 5.18367 5.32584 5.43081 5.86229 6.38217 6.40372 6.42632 6.47863 6.57777 6.70334 23.61543 23.67182 23.78470 23.88229 23.90027 23.90345 23.92215 23.93073 23.94498 23.94854 23.97114 23.97981 24.01607 24.03878 24.09153 24.10042 24.12225 24.19763 35.50217 35.57663 35.66958 50.08008 66.77655 66.83177 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.103971 -0.065288 -0.235748 -0.003019 0.034177 0.039210 -0.089181 0.039555 -0.130144 -0.487942 -0.375378 -0.426560 1.043942 -0.223790 -0.389351 -0.016094 -0.482342 -0.116498 -0.748294 1.221958 -1.070302 -0.281034 0.089426 -0.236576 0.163733 0.144566 0.181849 0.131197 0.141783 0.182824 0.141859 0.138468 0.141833 0.115681 0.116581 0.123803 0.287653 0.124137 0.150927 0.202372 0.153776 0.186371 0.183833 -0.00000 3.7602 -0.6466 -0.3341 3.8300 -113.8948 -140.1351 -143.6315 -2.0848 -8.7534 3.9345 18.6590 -7.5813 -11.0777 -2.0848 -8.7534 3.9345 101.6103 -28.4011 35.6638 -0.7808 -18.1317 -53.3612 48.9805 -2.7010 0.2114 2.3148 -5480.9124 -2629.8103 -1263.6225 -59.7737 -170.5174 19.9235 32.9584 -5.9689 -23.1263 -1448.6024 -1202.9009 -652.7056 68.4052 41.6263 -34.5635 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-317 APULGAR 2021-12-24T00:00:00.000 0 Wavefunction sedaxane_trans CONF29 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1136.8188287 RMSD=2.941e-09 Dipole=1.4914523,-0.2101439,-0.0441374 Quadrupole=14.3198006,-4.7302954,-9.5895052,-2.1443173,-5.650293,1.7656741 PG=C01 [X(C18H19F2N3O1)] 0 1.0869406572 -1.2330611809 2.7177042105 0 0.9465265411 0.9053357389 2.2171163493 0 -0.0570378769 -0.809780042 -1.9241242252 0 -0.6185752842 -1.2291750526 0.2439159757 0 3.8735997411 -0.5860489162 -0.6056366101 0 3.663945723 -0.3303681773 0.6972829576 0 -1.4420150435 2.0773842424 -0.678933891 0 -0.1031436654 2.7160442462 -0.4859580339 0 -2.0555853929 1.2247614742 0.4201890784 0 -2.6387060671 2.5783961439 0.0916733932 0 1.0644621704 2.3339995583 -1.3629559029 0 0.4164268449 3.6897904156 -1.5193283169 0 -2.7631312423 -0.0514876675 0.1039744249 0 -2.0344034666 -1.2508713444 0.0244251497 0 -4.1439853671 -0.1175074318 -0.1057502208 0 -2.6611684648 -2.4593544183 -0.262039601 0 -4.777140245 -1.3255078622 -0.3939522692 0 -4.0376540946 -2.5024244592 -0.4726791549 0 0.2677173933 -0.9389667641 -0.7509636312 0 1.6917048323 -0.7829111167 -0.3469637502 0 2.3475522493 -0.4469768094 0.8677027927 0 2.7243868616 -0.8562572716 -1.26440086 0 1.8196721667 -0.1586027795 2.228153429 0 5.2284474794 -0.5715507681 -1.134989755 0 -1.6383745039 1.7289340008 -1.688723938 0 0.135561715 2.9451600921 0.5487380837 0 -1.4545158076 1.1807899205 1.3234883651 0 -3.5900912403 2.6274033176 -0.424250392 0 -2.4796745442 3.377227421 0.8075828688 0 0.8825773942 1.5867132017 -2.1256901695 0 2.0464317156 2.2833941865 -0.9064030642 0 0.9566630483 4.5652335893 -1.1773483068 0 -0.196509179 3.8575510675 -2.3982444904 0 -4.7337793352 0.7880452952 -0.0300419641 0 -2.0589161248 -3.3578448284 -0.3292730088 0 -5.8499399557 -1.3456106722 -0.5508860437 0 -0.2802151719 -1.3803939845 1.1827451439 0 -4.5238719322 -3.4442912796 -0.6988244769 0 2.6869731855 -1.0638494924 -2.3210761796 0 2.6192252089 0.0539274989 2.9376779721 0 5.18159034 -0.6857844341 -2.2170315546 0 5.7039068338 0.3776698071 -0.8876154314 0 5.8072067076 -1.3903179137 -0.7044888946 Gaussian 16 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C18H19F2N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0869,-1.2331,2.7177;.9465,.9053,2.2171;-.057,-.8098,-1.9241;-.6186,-1.2292,.2439;3.8736,-.586,-.6056;3.6639,-.3304,.6973;-1.442,2.0774,-.6789;-.1031,2.716,-.486;-2.0556,1.2248,.4202;-2.6387,2.5784,.0917;1.0645,2.334,-1.363;.4164,3.6898,-1.5193;-2.7631,-.0515,.104;-2.0344,-1.2509,.0244;-4.144,-.1175,-.1057;-2.6612,-2.4594,-.262;-4.7771,-1.3255,-.394;-4.0377,-2.5024,-.4727;.2677,-.939,-.751;1.6917,-.7829,-.347;2.3476,-.447,.8677;2.7244,-.8563,-1.2644;1.8197,-.1586,2.2282;5.2284,-.5716,-1.135;-1.6384,1.7289,-1.6887;.1356,2.9452,.5487;-1.4545,1.1808,1.3235;-3.5901,2.6274,-.4243;-2.4797,3.3772,.8076;.8826,1.5867,-2.1257;2.0464,2.2834,-.9064;.9567,4.5652,-1.1773;-.1965,3.8576,-2.3982;-4.7338,.788,-.03;-2.0589,-3.3578,-.3293;-5.8499,-1.3456,-.5509;-.2802,-1.3804,1.1827;-4.5239,-3.4443,-.6988;2.687,-1.0638,-2.3211;2.6192,.0539,2.9377;5.1816,-.6858,-2.217;5.7039,.3777,-.8876;5.8072,-1.3903,-.7045; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_trans/gas/ #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 sedaxane_trans CONF29 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 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 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 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 666 A 642 A 642 1016 666 87 87 2147.9271913994 43 43 43 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 -0.0485167352 0.000000 2.200692 0.000000 4.799419 4.593325 0.000000 3.004734 3.301394 2.278512 0.000000 4.385053 4.331272 4.151912 4.616816 0.000000 3.396750 3.349810 4.576825 4.399248 1.344220 0.000000 5.375111 3.932675 3.435750 3.530303 5.946008 5.810515 0.000000 5.222565 3.418638 3.808134 4.045138 5.170361 4.987149 1.495895 0.000000 4.603796 3.513354 3.691796 2.849188 6.283836 5.933654 1.520364 2.618598 0.000000 5.941691 4.491162 4.712556 4.312969 7.273932 6.967861 1.508946 2.604166 1.510059 0.000000 5.419983 3.856411 3.384675 4.255686 4.122071 4.254498 2.610779 1.509433 3.760946 3.986117 0.000000 6.529663 4.689905 4.542484 5.326958 5.574018 5.623293 2.599985 1.511949 3.993612 3.628272 1.510818 0.000000 4.801120 4.375208 3.465708 2.450643 6.695932 6.460426 2.624955 3.883656 1.493126 2.632854 4.742669 5.171254 0.000000 4.122725 4.282881 2.810940 1.432905 5.978584 5.811303 3.452959 4.441472 2.507157 3.877240 4.937519 5.727118 1.405665 0.000000 6.048053 5.688166 4.526463 3.713029 8.046806 7.852004 3.527993 4.949947 2.537659 3.093984 5.892230 6.106642 1.398249 2.398290 0.000000 4.942772 5.521125 3.502159 2.437523 6.806653 6.742400 4.716157 5.777403 3.795376 5.050203 6.169974 6.990304 2.437660 1.391161 2.776224 0.000000 6.639156 6.674931 4.988664 4.208304 8.684867 8.569307 4.773254 6.179713 3.817533 4.477633 6.960983 7.307040 2.434603 2.775467 1.393991 2.404235 0.000000 6.168574 6.609833 4.562570 3.718168 8.141137 8.087106 5.268257 6.535516 4.314826 5.300027 7.086267 7.699210 2.822061 2.413817 2.415320 1.393175 1.392182 0.000000 3.576210 3.559738 1.224116 1.363643 3.626025 3.741948 3.467960 3.683323 3.383941 4.639954 3.423689 4.694453 3.271786 2.449137 4.533676 3.336015 5.072224 4.588907 0.000000 3.156036 3.159110 2.355050 2.426043 2.205976 2.277055 4.255784 3.934907 4.319891 5.499386 3.337785 4.796439 4.536947 3.773698 5.878454 4.665317 6.491731 5.983150 1.488392 0.000000 2.372673 2.369080 3.702429 3.130313 2.125768 1.332491 4.808878 4.224099 4.731025 5.883696 3.788930 5.151699 5.182546 4.534192 6.572383 5.514822 7.288678 6.840493 2.681016 1.420705 0.000000 4.322080 4.287769 2.858972 3.686392 1.351915 2.237752 5.129126 4.621930 5.478742 6.511417 3.597611 5.104725 5.712527 4.945996 7.004481 5.707789 7.566425 7.004419 2.511112 1.383294 2.203493 0.000000 1.389610 1.376398 4.602986 3.320900 3.525861 2.403001 4.908095 4.396273 4.494447 5.650916 4.436155 5.551833 5.052296 4.572020 6.404218 5.618937 7.194098 6.862672 3.448575 2.652803 1.487496 3.674665 0.000000 5.694991 5.634950 5.349378 6.043304 1.454661 2.421375 7.191656 6.297252 7.661753 8.562650 5.082614 6.439122 8.103754 7.386117 9.439703 8.159160 10.061281 9.488286 4.989120 3.629629 3.510819 2.523514 4.806351 0.000000 5.968029 4.755588 3.000185 3.677703 6.075696 6.168335 1.086117 2.185856 2.208114 2.211801 2.788827 2.845323 2.765637 3.459907 3.491882 4.541288 4.567045 5.013951 3.410319 4.381679 5.211288 5.088905 5.555431 7.263064 0.000000 4.802819 2.757179 4.500191 4.252848 5.270194 4.816705 2.179211 1.086310 2.788803 2.835487 2.211549 2.215910 4.192867 4.752929 5.303094 6.139042 6.577379 6.937954 4.097942 4.137920 4.062171 4.943709 3.910244 6.414022 3.103593 0.000000 3.772203 2.576713 4.057376 2.769874 5.935660 5.373489 2.194022 2.730807 1.085895 2.207482 3.859032 4.228134 2.172141 2.817235 3.310822 4.149766 4.502329 4.844057 3.429695 4.067584 4.160900 5.320710 3.651397 7.333267 3.067196 2.498317 0.000000 6.830058 5.524784 5.152312 4.914219 8.128091 7.913741 2.231953 3.488620 2.243923 1.083380 4.757323 4.287196 2.852953 4.202676 2.818293 5.173424 4.127410 5.149543 5.263879 6.287574 6.810034 7.260467 6.637968 9.407714 2.493058 3.863698 3.115761 0.000000 6.133846 4.453750 5.555396 5.000035 7.620292 7.176524 2.230709 2.785374 2.227787 1.084412 4.284912 3.728219 3.511624 4.714966 3.977094 5.936558 5.370080 6.215841 5.348529 6.003344 6.158756 7.021237 5.744954 8.875899 3.107443 2.663296 2.478194 1.820075 0.000000 5.608151 4.396400 2.581993 3.974634 3.997208 4.402316 2.781653 2.221656 3.904524 4.277800 1.083182 2.237835 4.576713 4.602571 5.678984 5.692275 6.596389 6.607736 2.940576 3.071429 3.904158 3.178394 4.783328 4.952391 2.562492 3.091274 4.186121 4.897213 4.807782 0.000000 5.140062 3.586811 3.876605 4.556714 3.415071 3.466975 3.501920 2.232629 4.439267 4.799344 1.084097 2.238424 5.440995 5.478201 6.687798 6.713447 7.736143 7.752953 3.683965 3.137042 3.270023 3.231903 3.979977 4.281143 3.807525 2.491344 4.294739 5.667557 4.961840 1.823892 0.000000 6.986317 4.991728 5.520510 6.170619 5.947360 5.900046 3.491628 2.240695 4.773313 4.299374 2.241534 1.084069 6.065705 6.649648 7.006640 7.954328 8.257787 8.682831 5.563513 5.461911 5.589191 5.703068 5.887007 6.681055 3.878185 2.505638 4.849992 4.999532 4.142430 3.126727 2.543187 0.000000 7.330383 5.596755 4.693423 5.747515 6.286876 6.482597 2.770615 2.229034 4.281508 3.714869 2.232281 1.084586 5.303700 5.945012 6.053031 7.109234 7.201630 7.675382 5.092703 5.413593 5.972237 5.660143 6.449654 7.116383 2.667097 3.102811 4.753833 4.114160 3.964957 2.528916 3.119991 1.822418 0.000000 6.746537 6.109775 5.292684 4.591202 8.735355 8.503037 3.594324 5.036648 2.750664 2.758533 6.147051 6.096124 2.146213 3.383309 1.083335 3.859423 2.145092 3.392301 5.340156 6.622325 7.244065 7.736383 6.995950 10.115106 3.635661 5.357109 3.569294 2.201513 3.533620 6.047568 6.998238 6.925648 5.968004 0.000000 4.867771 5.804437 3.611606 2.633318 6.553928 6.555195 5.481290 6.382924 4.643488 5.979323 6.574274 7.563909 3.408170 2.136596 3.859697 1.083750 3.394601 2.160489 3.382605 4.549478 5.415059 5.478357 5.640836 7.843359 5.282072 6.731605 4.867867 6.178731 6.843294 6.027284 7.000753 8.519866 7.733766 4.942958 0.000000 7.669202 7.675973 5.977509 5.292678 9.753315 9.648972 5.582391 7.037537 4.684755 5.111041 7.874512 8.096944 3.410570 3.859829 2.148642 3.390003 1.084404 2.151445 6.134421 7.565357 8.367725 8.617868 8.243482 11.120747 5.337114 7.446215 5.405158 4.572504 5.958970 7.510348 8.697629 9.036613 7.902335 2.463652 4.297681 0.000000 2.060806 2.792737 3.166709 1.009334 4.591674 4.110308 4.095346 4.426819 3.243496 4.735497 4.699518 5.787338 3.015727 2.106100 4.264249 2.986720 4.765640 4.256493 2.057746 2.566216 2.806364 3.910355 2.644840 6.030878 4.444981 4.391498 2.821073 5.440602 5.254839 4.593643 4.816759 6.515397 6.345594 5.099727 3.059459 5.833397 0.000000 6.931336 7.572795 5.328660 4.587684 8.871063 8.870512 6.323538 7.585373 5.398582 6.360149 8.065928 8.716358 3.905869 3.395826 3.400521 2.151870 2.155536 1.083819 5.407282 6.770535 7.658614 7.717192 7.720330 10.175982 6.005685 8.005737 5.907798 6.149212 7.278813 7.521745 8.718851 9.716879 8.656269 4.289989 2.494002 2.486926 5.080216 0.000000 5.289428 5.244238 2.784191 4.187263 2.139885 3.256219 5.441739 5.043809 5.936677 6.888409 3.885346 5.328721 6.050569 5.275202 7.243288 5.898278 7.713317 7.120862 2.886806 2.228588 3.265586 1.077524 4.718811 2.847499 5.187306 5.551369 5.955937 7.524947 7.497061 3.212398 3.689937 5.999055 5.704438 7.984104 5.634994 8.723064 4.602301 7.764953 0.000000 2.013113 2.010479 5.616538 4.402960 3.812887 2.501698 5.802407 5.120492 5.437137 6.489879 5.109938 6.159280 6.083646 5.643208 7.418414 6.666134 8.228537 7.904398 4.485700 3.514180 2.146977 4.300809 1.089899 4.877078 6.506643 4.498316 4.524466 7.515381 6.448287 5.568040 4.480577 6.328462 7.132179 7.963226 6.648170 9.265827 3.680193 8.745600 5.376664 0.000000 6.435626 6.334753 5.248275 6.324038 2.077831 3.304965 7.339822 6.519008 7.936109 8.783054 5.176803 6.506860 8.301084 7.577204 9.578456 8.275047 10.144416 9.557061 5.134160 3.960541 4.195758 2.640912 5.598221 1.089064 7.254095 6.804090 7.749664 9.546396 9.184298 4.863548 4.512537 6.819395 7.042634 10.260100 7.945343 11.176139 6.470880 10.203446 2.525247 5.803785 0.000000 6.075291 5.705301 5.972677 6.620883 2.087652 2.678556 7.348250 6.273050 7.914394 8.683398 5.057432 6.271096 8.535699 7.960239 9.891284 8.855198 10.629998 10.166864 5.595030 4.211534 3.876377 3.246857 5.008281 1.090080 7.508448 6.297744 7.535051 9.573631 8.879304 5.122483 4.124229 6.336873 7.014733 10.480894 8.632916 11.686508 6.571674 10.920187 3.637949 4.924727 1.780757 0.000000 5.832413 6.118171 6.017799 6.497393 2.096534 2.771647 8.035971 7.200153 8.362239 9.365789 6.066115 7.451978 8.711875 7.876650 10.050112 8.547045 10.589100 9.910187 5.558041 4.175419 3.915468 3.178443 5.100779 1.091180 8.132351 7.248069 7.965921 10.223983 9.679269 5.927436 5.261213 7.695451 8.151904 10.784829 8.117132 11.658244 6.373261 10.533282 3.529277 5.051183 1.782007 1.780446 0.000000 C18H19F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0859,-1.8994,2.3849;1.0328,.3007,2.3734;-.124,-.411,-2.0145;-.6635,-1.2785,.0222;3.8366,-.6424,-.7903;3.6629,-.6742,.5422;-1.3539,2.1806,-.1237;.0157,2.7066,.1679;-1.9848,1.1304,.7767;-2.5123,2.5453,.7719;1.1484,2.4825,-.8044;.5594,3.8639,-.639;-2.7549,-.0146,.2063;-2.0827,-1.1945,-.1568;-4.141,.0227,.0261;-2.7685,-2.2832,-.6854;-4.8333,-1.065,-.504;-4.1492,-2.2236,-.8616;.2164,-.8103,-.9085;1.6532,-.8047,-.5203;2.346,-.7731,.7196;2.6643,-.7136,-1.4599;1.8571,-.7731,2.1245;5.1806,-.5648,-1.3413;-1.5846,2.0731,-1.1796;.2837,2.6906,1.2205;-1.3696,.8631,1.6306;-3.4699,2.7455,.3065;-2.3041,3.1583,1.6419;.9188,1.931,-1.708;2.1354,2.2927,-.3981;1.1448,4.6193,-.1274;-.0616,4.2469,-1.4415;-4.6879,.9116,.3166;-2.2088,-3.1677,-.9665;-5.9086,-1.007,-.6312;-.3149,-1.6477,.8945;-4.6816,-3.0716,-1.2765;2.5979,-.6798,-2.5349;2.6785,-.7554,2.8407;5.1085,-.4341,-2.4201;5.7029,.2861,-.9038;5.7298,-1.4811,-1.1188; 0.3618986 0.1803650 0.1578841 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= 642 RedAO= T EigKep= 1.36D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 8.06D-07 NBFU= 639 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= 664 664 664 664 664 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.81882867330 -1136.81882867 1 1.132259786477e+03 -6.952142451111e+03 2.535185161296e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245822358 LenY= 4245378136 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 4.7596 260.49 0.0060 0.000 87 88 0.70020 -1136.64391728 2 Singlet-A 4.8782 254.16 0.0043 0.000 81 88 0.12379 82 88 0.16029 84 88 -0.15678 85 88 0.63772 3 Singlet-A 5.0380 246.10 0.0033 0.000 86 91 0.16904 87 89 0.60287 87 90 0.27948 87 91 0.11630 4 Singlet-A 5.1005 243.08 0.0083 0.000 86 90 -0.13815 86 91 0.24048 87 89 -0.36221 87 90 0.47373 87 91 0.22497 5 Singlet-A 5.3921 229.94 0.0260 0.000 86 88 0.57516 87 90 0.21160 87 91 -0.32080 6 Singlet-A 5.4510 227.45 0.1087 0.000 83 88 -0.10353 86 88 0.38986 86 90 -0.18316 87 90 -0.23252 87 91 0.47635 7 Singlet-A 5.5551 223.19 0.0063 0.000 84 89 -0.13085 85 89 0.66468 8 Singlet-A 5.6509 219.40 0.0263 0.000 83 88 -0.16901 84 88 0.63232 85 88 0.16295 87 92 0.11656 9 Singlet-A 5.6839 218.13 0.0637 0.000 82 88 0.11020 83 88 0.32925 83 89 0.26260 83 90 0.25384 84 88 0.10289 86 89 0.21567 87 91 0.10221 87 92 0.38520 10 Singlet-A 5.6948 217.72 0.0188 0.000 83 88 -0.15549 83 89 -0.18519 83 90 -0.16995 84 88 -0.19530 86 89 -0.17364 87 92 0.56479 PT47807.800S 2021-12-24T17:41:11.000 -24.70731 -24.70257 -19.08821 -14.42586 -14.36286 -14.34033 -10.35795 -10.28345 -10.23957 -10.23395 -10.23122 -10.21131 -10.20058 -10.18557 -10.17582 -10.17560 -10.17538 -10.17394 -10.17299 -10.17249 -10.17030 -10.16481 -10.16057 -10.15808 -1.27099 -1.21336 -1.08924 -1.04282 -0.93635 -0.88507 -0.87424 -0.85226 -0.83240 -0.82284 -0.77097 -0.75305 -0.74938 -0.71130 -0.65993 -0.63929 -0.62821 -0.61825 -0.61099 -0.59263 -0.58789 -0.57807 -0.57148 -0.56546 -0.55862 -0.55566 -0.53713 -0.51676 -0.50998 -0.49961 -0.49073 -0.48499 -0.47186 -0.46535 -0.45297 -0.45165 -0.44665 -0.44176 -0.43322 -0.43135 -0.42948 -0.42038 -0.41695 -0.41355 -0.40270 -0.38707 -0.37362 -0.37123 -0.36107 -0.35737 -0.35295 -0.33906 -0.33556 -0.33196 -0.30744 -0.29168 -0.28212 -0.27467 -0.26797 -0.26571 -0.26198 -0.25621 -0.23272 -0.03361 -0.02859 -0.01642 -0.01308 -0.00927 0.00691 0.01045 0.01496 0.02018 0.02437 0.02756 0.03049 0.03457 0.03791 0.04251 0.04800 0.05068 0.05611 0.05908 0.06156 0.06245 0.06891 0.07104 0.07199 0.07891 0.08299 0.08773 0.08882 0.09617 0.09871 0.10671 0.10881 0.10958 0.11114 0.11561 0.11689 0.12071 0.12294 0.13050 0.13308 0.13710 0.14024 0.14147 0.14650 0.14827 0.14964 0.15221 0.15518 0.15887 0.16124 0.16478 0.16697 0.16810 0.17008 0.17293 0.17493 0.17778 0.18104 0.18569 0.18804 0.18934 0.19275 0.19393 0.19622 0.20029 0.20241 0.20376 0.20732 0.20774 0.21092 0.21331 0.21578 0.21742 0.22263 0.22359 0.22765 0.22960 0.23049 0.23475 0.23846 0.23944 0.24087 0.24778 0.24878 0.25074 0.25141 0.25868 0.25920 0.26301 0.26502 0.26752 0.27166 0.27561 0.27746 0.27905 0.28021 0.28501 0.28734 0.29349 0.29586 0.30040 0.30284 0.30306 0.30921 0.31331 0.31375 0.32300 0.32458 0.32663 0.32813 0.33634 0.33854 0.34074 0.34625 0.35167 0.35590 0.36720 0.36884 0.37133 0.37440 0.37801 0.38024 0.38816 0.39005 0.39365 0.39859 0.40129 0.40531 0.41351 0.41406 0.41951 0.42167 0.43882 0.44316 0.45073 0.45216 0.45781 0.46928 0.47301 0.47806 0.47972 0.48553 0.49245 0.50183 0.50542 0.51661 0.52834 0.53030 0.53618 0.54408 0.54829 0.55150 0.55879 0.56376 0.57168 0.57771 0.58678 0.59282 0.59381 0.60295 0.60798 0.61168 0.61578 0.62025 0.62124 0.63020 0.63319 0.63930 0.64315 0.64814 0.65113 0.65597 0.66097 0.66915 0.67850 0.67855 0.68763 0.68995 0.69438 0.69886 0.70399 0.70500 0.70779 0.71082 0.71325 0.71862 0.72197 0.72870 0.73826 0.74000 0.74367 0.74476 0.75847 0.76425 0.76703 0.76878 0.77392 0.78323 0.79162 0.79853 0.80121 0.81039 0.81286 0.82070 0.82632 0.83217 0.84109 0.84579 0.85476 0.85673 0.86363 0.86864 0.87839 0.87953 0.89280 0.90135 0.91056 0.92091 0.93144 0.93598 0.94027 0.94773 0.95584 0.96192 0.97370 0.98036 0.98626 0.99181 0.99696 1.01744 1.01956 1.02845 1.03164 1.04192 1.04665 1.05865 1.06522 1.07086 1.08358 1.09261 1.10468 1.11023 1.12669 1.12784 1.13745 1.15347 1.16131 1.16523 1.18241 1.19751 1.20739 1.22728 1.25061 1.26225 1.28417 1.29191 1.29246 1.30561 1.31298 1.32199 1.32720 1.34718 1.35065 1.35395 1.36391 1.37268 1.38919 1.39305 1.40849 1.41077 1.41361 1.43157 1.44869 1.45605 1.46092 1.47137 1.48417 1.49335 1.50115 1.50375 1.51150 1.52242 1.52802 1.52946 1.53303 1.53616 1.53713 1.53987 1.55106 1.55994 1.56523 1.57487 1.58550 1.58767 1.59109 1.60768 1.61357 1.61527 1.62008 1.62851 1.63264 1.63956 1.64733 1.65586 1.66176 1.67007 1.68039 1.69007 1.69428 1.71228 1.71498 1.73140 1.74050 1.74354 1.75729 1.76076 1.76470 1.77482 1.77785 1.78332 1.78988 1.79333 1.80466 1.82401 1.83567 1.84474 1.84946 1.85768 1.85967 1.86847 1.87937 1.88151 1.89316 1.90344 1.91108 1.91212 1.91994 1.92510 1.93137 1.93887 1.94375 1.95902 1.96722 1.97627 1.98866 2.00898 2.01267 2.01794 2.02636 2.03025 2.04484 2.05029 2.05384 2.05944 2.06875 2.07609 2.08412 2.09611 2.10455 2.12734 2.13276 2.14128 2.16149 2.16571 2.17856 2.18986 2.20034 2.20445 2.21537 2.23512 2.24635 2.27157 2.28409 2.29842 2.30255 2.30687 2.31517 2.33234 2.33821 2.35086 2.36432 2.37628 2.38464 2.39871 2.41201 2.42088 2.43147 2.44298 2.44612 2.46352 2.47008 2.48925 2.49291 2.50071 2.50482 2.53160 2.55971 2.57156 2.58543 2.59284 2.61684 2.62283 2.63660 2.64428 2.65094 2.66326 2.67175 2.69282 2.69863 2.70753 2.70865 2.71320 2.72105 2.72794 2.72838 2.74616 2.75160 2.75677 2.77463 2.78090 2.78586 2.78943 2.80650 2.82398 2.83026 2.84602 2.85261 2.87019 2.87463 2.88860 2.88996 2.89948 2.90797 2.92034 2.93250 2.93823 2.93991 2.94180 2.95016 2.95541 2.97875 2.98227 3.00147 3.00783 3.01155 3.02870 3.04755 3.05158 3.05514 3.07064 3.07925 3.10760 3.12776 3.14808 3.15649 3.16608 3.19226 3.22067 3.23838 3.24937 3.31078 3.32029 3.37440 3.37554 3.39219 3.41342 3.42641 3.44243 3.46249 3.50188 3.54726 3.55229 3.56935 3.58656 3.60308 3.62497 3.62770 3.64047 3.67437 3.68258 3.71599 3.72877 3.75667 3.77181 3.77778 3.79709 3.79752 3.83128 3.84894 3.85555 3.88842 3.90104 3.93697 3.99650 4.00535 4.01376 4.02954 4.06494 4.07776 4.09451 4.11593 4.14277 4.18528 4.20621 4.21832 4.30204 4.36996 4.37399 4.44739 4.58332 4.61422 4.63605 4.77418 4.85935 4.89593 4.90410 4.97946 5.08571 5.18367 5.32584 5.43081 5.86229 6.38217 6.40372 6.42632 6.47863 6.57777 6.70334 23.61543 23.67182 23.78470 23.88229 23.90027 23.90345 23.92215 23.93073 23.94498 23.94854 23.97114 23.97981 24.01607 24.03878 24.09153 24.10042 24.12225 24.19763 35.50217 35.57663 35.66958 50.08008 66.77655 66.83177 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.103971 -0.065288 -0.235748 -0.003019 0.034177 0.039210 -0.089181 0.039555 -0.130144 -0.487942 -0.375378 -0.426560 1.043942 -0.223790 -0.389351 -0.016094 -0.482342 -0.116498 -0.748294 1.221958 -1.070302 -0.281034 0.089426 -0.236576 0.163733 0.144566 0.181849 0.131197 0.141783 0.182824 0.141859 0.138468 0.141833 0.115681 0.116581 0.123803 0.287653 0.124137 0.150927 0.202372 0.153776 0.186371 0.183833 -0.00000 3.7602 -0.6466 -0.3341 3.8300 -113.8948 -140.1351 -143.6315 -2.0848 -8.7534 3.9345 18.6590 -7.5813 -11.0777 -2.0848 -8.7534 3.9345 101.6103 -28.4011 35.6638 -0.7808 -18.1317 -53.3612 48.9805 -2.7010 0.2114 2.3148 -5480.9124 -2629.8103 -1263.6225 -59.7737 -170.5174 19.9235 32.9584 -5.9689 -23.1263 -1448.6024 -1202.9009 -652.7056 68.4052 41.6263 -34.5635 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-317 APULGAR 2021-12-24T00:00:00.000 0 Electronic spectrum sedaxane_trans CONF29 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1136.8188287 RMSD=2.033e-09 PG=C01 [X(C18H19F2N3O1)] 0 1.0869406572 -1.2330611809 2.7177042105 0 0.9465265411 0.9053357389 2.2171163493 0 -0.0570378769 -0.809780042 -1.9241242252 0 -0.6185752842 -1.2291750526 0.2439159757 0 3.8735997411 -0.5860489162 -0.6056366101 0 3.663945723 -0.3303681773 0.6972829576 0 -1.4420150435 2.0773842424 -0.678933891 0 -0.1031436654 2.7160442462 -0.4859580339 0 -2.0555853929 1.2247614742 0.4201890784 0 -2.6387060671 2.5783961439 0.0916733932 0 1.0644621704 2.3339995583 -1.3629559029 0 0.4164268449 3.6897904156 -1.5193283169 0 -2.7631312423 -0.0514876675 0.1039744249 0 -2.0344034666 -1.2508713444 0.0244251497 0 -4.1439853671 -0.1175074318 -0.1057502208 0 -2.6611684648 -2.4593544183 -0.262039601 0 -4.777140245 -1.3255078622 -0.3939522692 0 -4.0376540946 -2.5024244592 -0.4726791549 0 0.2677173933 -0.9389667641 -0.7509636312 0 1.6917048323 -0.7829111167 -0.3469637502 0 2.3475522493 -0.4469768094 0.8677027927 0 2.7243868616 -0.8562572716 -1.26440086 0 1.8196721667 -0.1586027795 2.228153429 0 5.2284474794 -0.5715507681 -1.134989755 0 -1.6383745039 1.7289340008 -1.688723938 0 0.135561715 2.9451600921 0.5487380837 0 -1.4545158076 1.1807899205 1.3234883651 0 -3.5900912403 2.6274033176 -0.424250392 0 -2.4796745442 3.377227421 0.8075828688 0 0.8825773942 1.5867132017 -2.1256901695 0 2.0464317156 2.2833941865 -0.9064030642 0 0.9566630483 4.5652335893 -1.1773483068 0 -0.196509179 3.8575510675 -2.3982444904 0 -4.7337793352 0.7880452952 -0.0300419641 0 -2.0589161248 -3.3578448284 -0.3292730088 0 -5.8499399557 -1.3456106722 -0.5508860437 0 -0.2802151719 -1.3803939845 1.1827451439 0 -4.5238719322 -3.4442912796 -0.6988244769 0 2.6869731855 -1.0638494924 -2.3210761796 0 2.6192252089 0.0539274989 2.9376779721 0 5.18159034 -0.6857844341 -2.2170315546 0 5.7039068338 0.3776698071 -0.8876154314 0 5.8072067076 -1.3903179137 -0.7044888946 Gaussian 16 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C18H19F2N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0869,-1.2331,2.7177;.9465,.9053,2.2171;-.057,-.8098,-1.9241;-.6186,-1.2292,.2439;3.8736,-.586,-.6056;3.6639,-.3304,.6973;-1.442,2.0774,-.6789;-.1031,2.716,-.486;-2.0556,1.2248,.4202;-2.6387,2.5784,.0917;1.0645,2.334,-1.363;.4164,3.6898,-1.5193;-2.7631,-.0515,.104;-2.0344,-1.2509,.0244;-4.144,-.1175,-.1057;-2.6612,-2.4594,-.262;-4.7771,-1.3255,-.394;-4.0377,-2.5024,-.4727;.2677,-.939,-.751;1.6917,-.7829,-.347;2.3476,-.447,.8677;2.7244,-.8563,-1.2644;1.8197,-.1586,2.2282;5.2284,-.5716,-1.135;-1.6384,1.7289,-1.6887;.1356,2.9452,.5487;-1.4545,1.1808,1.3235;-3.5901,2.6274,-.4243;-2.4797,3.3772,.8076;.8826,1.5867,-2.1257;2.0464,2.2834,-.9064;.9567,4.5652,-1.1773;-.1965,3.8576,-2.3982;-4.7338,.788,-.03;-2.0589,-3.3578,-.3293;-5.8499,-1.3456,-.5509;-.2802,-1.3804,1.1827;-4.5239,-3.4443,-.6988;2.687,-1.0638,-2.3211;2.6192,.0539,2.9377;5.1816,-.6858,-2.217;5.7039,.3777,-.8876;5.8072,-1.3903,-.7045; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_trans/gas/ #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 sedaxane_trans CONF29 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 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 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 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1251 A 1107 A 1107 1601 1251 87 87 2147.9271913994 43 43 43 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 -0.0485167352 0.000000 2.200692 0.000000 4.799419 4.593325 0.000000 3.004734 3.301394 2.278512 0.000000 4.385053 4.331272 4.151912 4.616816 0.000000 3.396750 3.349810 4.576825 4.399248 1.344220 0.000000 5.375111 3.932675 3.435750 3.530303 5.946008 5.810515 0.000000 5.222565 3.418638 3.808134 4.045138 5.170361 4.987149 1.495895 0.000000 4.603796 3.513354 3.691796 2.849188 6.283836 5.933654 1.520364 2.618598 0.000000 5.941691 4.491162 4.712556 4.312969 7.273932 6.967861 1.508946 2.604166 1.510059 0.000000 5.419983 3.856411 3.384675 4.255686 4.122071 4.254498 2.610779 1.509433 3.760946 3.986117 0.000000 6.529663 4.689905 4.542484 5.326958 5.574018 5.623293 2.599985 1.511949 3.993612 3.628272 1.510818 0.000000 4.801120 4.375208 3.465708 2.450643 6.695932 6.460426 2.624955 3.883656 1.493126 2.632854 4.742669 5.171254 0.000000 4.122725 4.282881 2.810940 1.432905 5.978584 5.811303 3.452959 4.441472 2.507157 3.877240 4.937519 5.727118 1.405665 0.000000 6.048053 5.688166 4.526463 3.713029 8.046806 7.852004 3.527993 4.949947 2.537659 3.093984 5.892230 6.106642 1.398249 2.398290 0.000000 4.942772 5.521125 3.502159 2.437523 6.806653 6.742400 4.716157 5.777403 3.795376 5.050203 6.169974 6.990304 2.437660 1.391161 2.776224 0.000000 6.639156 6.674931 4.988664 4.208304 8.684867 8.569307 4.773254 6.179713 3.817533 4.477633 6.960983 7.307040 2.434603 2.775467 1.393991 2.404235 0.000000 6.168574 6.609833 4.562570 3.718168 8.141137 8.087106 5.268257 6.535516 4.314826 5.300027 7.086267 7.699210 2.822061 2.413817 2.415320 1.393175 1.392182 0.000000 3.576210 3.559738 1.224116 1.363643 3.626025 3.741948 3.467960 3.683323 3.383941 4.639954 3.423689 4.694453 3.271786 2.449137 4.533676 3.336015 5.072224 4.588907 0.000000 3.156036 3.159110 2.355050 2.426043 2.205976 2.277055 4.255784 3.934907 4.319891 5.499386 3.337785 4.796439 4.536947 3.773698 5.878454 4.665317 6.491731 5.983150 1.488392 0.000000 2.372673 2.369080 3.702429 3.130313 2.125768 1.332491 4.808878 4.224099 4.731025 5.883696 3.788930 5.151699 5.182546 4.534192 6.572383 5.514822 7.288678 6.840493 2.681016 1.420705 0.000000 4.322080 4.287769 2.858972 3.686392 1.351915 2.237752 5.129126 4.621930 5.478742 6.511417 3.597611 5.104725 5.712527 4.945996 7.004481 5.707789 7.566425 7.004419 2.511112 1.383294 2.203493 0.000000 1.389610 1.376398 4.602986 3.320900 3.525861 2.403001 4.908095 4.396273 4.494447 5.650916 4.436155 5.551833 5.052296 4.572020 6.404218 5.618937 7.194098 6.862672 3.448575 2.652803 1.487496 3.674665 0.000000 5.694991 5.634950 5.349378 6.043304 1.454661 2.421375 7.191656 6.297252 7.661753 8.562650 5.082614 6.439122 8.103754 7.386117 9.439703 8.159160 10.061281 9.488286 4.989120 3.629629 3.510819 2.523514 4.806351 0.000000 5.968029 4.755588 3.000185 3.677703 6.075696 6.168335 1.086117 2.185856 2.208114 2.211801 2.788827 2.845323 2.765637 3.459907 3.491882 4.541288 4.567045 5.013951 3.410319 4.381679 5.211288 5.088905 5.555431 7.263064 0.000000 4.802819 2.757179 4.500191 4.252848 5.270194 4.816705 2.179211 1.086310 2.788803 2.835487 2.211549 2.215910 4.192867 4.752929 5.303094 6.139042 6.577379 6.937954 4.097942 4.137920 4.062171 4.943709 3.910244 6.414022 3.103593 0.000000 3.772203 2.576713 4.057376 2.769874 5.935660 5.373489 2.194022 2.730807 1.085895 2.207482 3.859032 4.228134 2.172141 2.817235 3.310822 4.149766 4.502329 4.844057 3.429695 4.067584 4.160900 5.320710 3.651397 7.333267 3.067196 2.498317 0.000000 6.830058 5.524784 5.152312 4.914219 8.128091 7.913741 2.231953 3.488620 2.243923 1.083380 4.757323 4.287196 2.852953 4.202676 2.818293 5.173424 4.127410 5.149543 5.263879 6.287574 6.810034 7.260467 6.637968 9.407714 2.493058 3.863698 3.115761 0.000000 6.133846 4.453750 5.555396 5.000035 7.620292 7.176524 2.230709 2.785374 2.227787 1.084412 4.284912 3.728219 3.511624 4.714966 3.977094 5.936558 5.370080 6.215841 5.348529 6.003344 6.158756 7.021237 5.744954 8.875899 3.107443 2.663296 2.478194 1.820075 0.000000 5.608151 4.396400 2.581993 3.974634 3.997208 4.402316 2.781653 2.221656 3.904524 4.277800 1.083182 2.237835 4.576713 4.602571 5.678984 5.692275 6.596389 6.607736 2.940576 3.071429 3.904158 3.178394 4.783328 4.952391 2.562492 3.091274 4.186121 4.897213 4.807782 0.000000 5.140062 3.586811 3.876605 4.556714 3.415071 3.466975 3.501920 2.232629 4.439267 4.799344 1.084097 2.238424 5.440995 5.478201 6.687798 6.713447 7.736143 7.752953 3.683965 3.137042 3.270023 3.231903 3.979977 4.281143 3.807525 2.491344 4.294739 5.667557 4.961840 1.823892 0.000000 6.986317 4.991728 5.520510 6.170619 5.947360 5.900046 3.491628 2.240695 4.773313 4.299374 2.241534 1.084069 6.065705 6.649648 7.006640 7.954328 8.257787 8.682831 5.563513 5.461911 5.589191 5.703068 5.887007 6.681055 3.878185 2.505638 4.849992 4.999532 4.142430 3.126727 2.543187 0.000000 7.330383 5.596755 4.693423 5.747515 6.286876 6.482597 2.770615 2.229034 4.281508 3.714869 2.232281 1.084586 5.303700 5.945012 6.053031 7.109234 7.201630 7.675382 5.092703 5.413593 5.972237 5.660143 6.449654 7.116383 2.667097 3.102811 4.753833 4.114160 3.964957 2.528916 3.119991 1.822418 0.000000 6.746537 6.109775 5.292684 4.591202 8.735355 8.503037 3.594324 5.036648 2.750664 2.758533 6.147051 6.096124 2.146213 3.383309 1.083335 3.859423 2.145092 3.392301 5.340156 6.622325 7.244065 7.736383 6.995950 10.115106 3.635661 5.357109 3.569294 2.201513 3.533620 6.047568 6.998238 6.925648 5.968004 0.000000 4.867771 5.804437 3.611606 2.633318 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10.223983 9.679269 5.927436 5.261213 7.695451 8.151904 10.784829 8.117132 11.658244 6.373261 10.533282 3.529277 5.051183 1.782007 1.780446 0.000000 C18H19F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0859,-1.8994,2.3849;1.0328,.3007,2.3734;-.124,-.411,-2.0145;-.6635,-1.2785,.0222;3.8366,-.6424,-.7903;3.6629,-.6742,.5422;-1.3539,2.1806,-.1237;.0157,2.7066,.1679;-1.9848,1.1304,.7767;-2.5123,2.5453,.7719;1.1484,2.4825,-.8044;.5594,3.8639,-.639;-2.7549,-.0146,.2063;-2.0827,-1.1945,-.1568;-4.141,.0227,.0261;-2.7685,-2.2832,-.6854;-4.8333,-1.065,-.504;-4.1492,-2.2236,-.8616;.2164,-.8103,-.9085;1.6532,-.8047,-.5203;2.346,-.7731,.7196;2.6643,-.7136,-1.4599;1.8571,-.7731,2.1245;5.1806,-.5648,-1.3413;-1.5846,2.0731,-1.1796;.2837,2.6906,1.2205;-1.3696,.8631,1.6306;-3.4699,2.7455,.3065;-2.3041,3.1583,1.6419;.9188,1.931,-1.708;2.1354,2.2927,-.3981;1.1448,4.6193,-.1274;-.0616,4.2469,-1.4415;-4.6879,.9116,.3166;-2.2088,-3.1677,-.9665;-5.9086,-1.007,-.6312;-.3149,-1.6477,.8945;-4.6816,-3.0716,-1.2765;2.5979,-.6798,-2.5349;2.6785,-.7554,2.8407;5.1085,-.4341,-2.4201;5.7029,.2861,-.9038;5.7298,-1.4811,-1.1188; 0.3618986 0.1803650 0.1578841 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= 1107 RedAO= T EigKep= 1.11D-06 NBF= 1107 NBsUse= 1102 1.00D-06 EigRej= 9.35D-07 NBFU= 1102 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= 1234 1234 1234 1234 1234 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.82423899024 -1136.89531374309 -0.071074752857 -1136.89531571189 -0.000001968792 -1136.89567484458 -0.000359132693 -1136.89572006922 -0.000045224644 -1136.89572795962 -0.000007890403 -1136.89572904917 -0.000001089545 -1136.89572909166 -0.000000042495 -1136.89572909477 -0.000000003108 -1136.89572909575 -0.000000000977 -1136.89572909543 0.000000000319 -1136.89572910 11 1.131904177262e+03 -6.952195660963e+03 2.535517079942e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243561362 LenY= 4241995110 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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3.56366 3.57544 3.58355 3.59542 3.59967 3.60936 3.61083 3.62012 3.63567 3.64304 3.65045 3.66081 3.66798 3.67430 3.68028 3.69719 3.70205 3.71571 3.72447 3.73497 3.74421 3.74676 3.76093 3.76674 3.78318 3.79200 3.80342 3.81396 3.81580 3.81938 3.83011 3.83330 3.83792 3.86198 3.87012 3.89020 3.89908 3.91965 3.92856 3.93636 3.94118 3.95752 3.97170 3.98172 4.00023 4.00897 4.01284 4.02631 4.02967 4.03951 4.04640 4.06507 4.07585 4.08334 4.09039 4.10255 4.12610 4.13572 4.14502 4.15419 4.16450 4.16956 4.17972 4.18991 4.20216 4.21229 4.22394 4.22970 4.23170 4.24970 4.25311 4.25972 4.26300 4.28525 4.29375 4.30095 4.31507 4.31939 4.32981 4.33931 4.34280 4.34941 4.36029 4.37230 4.37451 4.38492 4.39548 4.40002 4.40204 4.41184 4.42259 4.42756 4.43666 4.44052 4.44649 4.45783 4.47581 4.48000 4.48753 4.49370 4.49914 4.50478 4.52198 4.52583 4.53152 4.53676 4.54298 4.54953 4.55597 4.55774 4.57149 4.57721 4.58020 4.59937 4.61251 4.62959 4.63451 4.64626 4.66862 4.68560 4.69823 4.70753 4.71458 4.72687 4.73417 4.74254 4.74676 4.76374 4.76692 4.78258 4.79174 4.80330 4.81615 4.82536 4.83511 4.84514 4.85469 4.85974 4.87350 4.89725 4.90478 4.91459 4.93535 4.94463 4.95270 4.96089 4.97514 4.98268 4.99903 5.01858 5.03978 5.08050 5.09009 5.12660 5.13602 5.18127 5.19478 5.19740 5.20478 5.24255 5.24721 5.25803 5.27529 5.29255 5.36135 5.36810 5.39790 5.41644 5.43486 5.44166 5.45695 5.51238 5.54023 5.56286 5.60730 5.63851 5.65576 5.67328 5.68963 5.73447 5.74469 5.74925 5.75137 5.76280 5.77460 5.78041 5.79598 5.81586 5.82820 5.86776 5.89074 5.91231 5.92233 5.97368 6.01925 6.06759 6.11344 6.16404 6.21192 6.27137 6.34795 6.37019 6.43420 6.52327 6.52904 6.57014 6.60478 6.61380 6.61952 6.62983 6.63725 6.64678 6.68689 6.71132 6.73718 6.75405 6.80368 6.82661 6.86772 6.90611 6.91056 6.94158 7.00526 7.09557 7.10229 7.14034 7.15656 7.19024 7.20388 7.20590 7.21455 7.23562 7.24904 7.28500 7.31221 7.31663 7.32675 7.33143 7.33498 7.34687 7.34866 7.37615 7.38598 7.38787 7.39444 7.40812 7.41347 7.43889 7.44510 7.45997 7.46389 7.47809 7.49436 7.51271 7.52176 7.54998 7.56678 7.58081 7.59153 7.59473 7.61492 7.62736 7.64613 7.65417 7.67626 7.68449 7.68893 7.70114 7.71489 7.74079 7.75252 7.78057 7.79180 7.82041 7.82680 7.87546 7.88046 7.89269 7.91539 7.93508 7.94739 7.95257 7.96468 7.97587 7.98263 7.99727 8.00582 8.01414 8.04368 8.05486 8.06015 8.08606 8.09676 8.14590 8.16245 8.20939 8.24343 8.29548 8.30886 8.33610 8.35953 8.36324 8.41752 8.44878 8.45838 8.50743 8.51061 8.51805 8.55794 8.68983 8.71105 8.83259 8.92581 8.94945 8.99467 9.09043 9.39634 10.16468 10.46361 10.48191 10.50479 10.57501 10.70870 10.77174 10.79474 10.91050 10.96580 11.02400 11.21786 11.38729 11.45108 12.18698 14.47234 14.51925 14.72050 14.89332 15.15560 19.32065 19.34589 19.37272 19.39773 19.41151 19.43154 19.45888 19.47182 19.67647 19.79160 24.11496 24.35705 24.38535 24.38913 24.47521 24.62924 24.67207 24.68380 24.71735 24.82625 24.97402 25.01282 25.19017 25.25864 25.37990 25.42581 25.49011 25.80116 36.12933 36.19555 36.23641 50.50647 67.01432 67.02889 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.433015 -0.395956 -0.793709 -0.666055 -0.483850 -0.585408 -0.030755 0.081812 -0.054934 -0.340670 -0.511057 -0.297729 0.548991 0.335705 -0.426302 -0.076085 -0.427619 -0.152349 0.549551 0.658399 -0.289764 -0.037360 0.997376 -0.069240 0.119773 0.116058 0.151966 0.141289 0.137017 0.181012 0.142261 0.143255 0.139872 0.132323 0.133308 0.131123 0.269763 0.131787 0.206569 0.170248 0.154572 0.151718 0.146107 -0.00000 3.6652 -0.6401 -0.2582 3.7296 -114.6084 -139.6626 -143.2030 -2.1303 -8.7017 3.6596 17.8829 -7.1713 -10.7116 -2.1303 -8.7017 3.6596 101.8290 -28.5500 36.0326 0.0469 -17.5109 -51.6733 47.8299 -3.0796 0.8919 2.3172 -5509.8103 -2625.7798 -1260.2815 -60.9790 -167.2361 15.7530 29.2490 -5.3584 -24.3905 -1449.5328 -1202.9930 -650.4064 65.3287 40.1339 -33.9040 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-317 APULGAR 2021-12-24T00:00:00.000 0 Single Point sedaxane_trans CONF29 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1136.8957291 RMSD=6.712e-09 Dipole=1.4531856,-0.2027555,-0.0162913 Quadrupole=13.7449704,-4.5190475,-9.2259229,-2.2009077,-5.6141717,1.5753839 PG=C01 [X(C18H19F2N3O1)] 0 1.0869406572 -1.2330611809 2.7177042105 0 0.9465265411 0.9053357389 2.2171163493 0 -0.0570378769 -0.809780042 -1.9241242252 0 -0.6185752842 -1.2291750526 0.2439159757 0 3.8735997411 -0.5860489162 -0.6056366101 0 3.663945723 -0.3303681773 0.6972829576 0 -1.4420150435 2.0773842424 -0.678933891 0 -0.1031436654 2.7160442462 -0.4859580339 0 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-1.1773483068 0 -0.196509179 3.8575510675 -2.3982444904 0 -4.7337793352 0.7880452952 -0.0300419641 0 -2.0589161248 -3.3578448284 -0.3292730088 0 -5.8499399557 -1.3456106722 -0.5508860437 0 -0.2802151719 -1.3803939845 1.1827451439 0 -4.5238719322 -3.4442912796 -0.6988244769 0 2.6869731855 -1.0638494924 -2.3210761796 0 2.6192252089 0.0539274989 2.9376779721 0 5.18159034 -0.6857844341 -2.2170315546 0 5.7039068338 0.3776698071 -0.8876154314 0 5.8072067076 -1.3903179137 -0.7044888946