Gaussian 16 GINC-CIBELES2-321 PAULAPLA Optimization simeconazole CONF3 gas EM64L-G16RevC.01 28-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 78 78 568 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C14H20FN3OSi)] C1[X(C14H20FN3OSi)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 273.2532031999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;4;5;6;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nSi0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2019,-.1501,-.0742;2.236,-3.9387,.4855;-.768,1.587,.9127;1.7347,2.0311,-.5873;1.8707,2.5319,.6453;3.8641,1.924,-.1635;-1.8065,.7418,-1.021;-.4749,.9464,-.2988;.4229,1.8614,-1.1638;-4.6061,-.3052,-1.3299;-3.8205,.8433,1.3981;-2.6916,-1.8781,.474;.2528,-.377,-.0797;.5536,-1.2117,-1.1538;.6505,-.779,1.1892;1.22,-2.4127,-.9762;1.3204,-1.9773,1.3892;2.934,1.6627,-1.0485;1.5949,-2.7796,.3018;3.1641,2.4483,.8572;-2.2003,1.7216,-1.3174;-1.6483,.1921,-1.9538;-.0515,2.8392,-1.271;.556,1.443,-2.161;-5.4723,-.8034,-.8908;-4.3102,-.8862,-2.2051;-4.9431,.6705,-1.6846;-4.7303,.3984,1.8056;-4.0551,1.8714,1.1191;-3.0803,.8854,2.1951;-3.5601,-2.4293,.8406;-1.9545,-1.8566,1.276;-2.2597,-2.4562,-.3443;.0319,2.0304,1.2379;.2582,-.9378,-2.16;.4211,-.1631,2.0468;1.4434,-3.0571,-1.8158;1.6228,-2.2846,2.3813;3.0803,1.2179,-2.0205;3.6129,2.7813,1.7796; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2589923/Gau-32131.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2589923/" chk=/home/paulapla/almacen/ADAMA/censo_results/simeconazole/gas/CONF3/opt-b3lyp #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 simeconazole CONF3 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 28 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 20 7 10 11 12 19 8 34 5 9 18 20 18 20 8 21 22 9 13 23 24 25 26 27 28 29 30 31 32 33 14 15 16 35 17 36 19 37 19 38 39 40 1.9076 1.8902 1.8808 1.8833 1.3372 1.4015 0.9706 1.3374 1.4429 1.3367 1.3132 1.3102 1.3441 1.5286 1.0968 1.0942 1.5465 1.526 1.0921 1.0895 1.0914 1.0914 1.0915 1.0917 1.0908 1.0885 1.092 1.0895 1.091 1.3932 1.3892 1.385 1.0838 1.3874 1.0805 1.3815 1.0817 1.3789 1.0817 1.0789 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 10 10 11 8 5 5 9 4 18 1 1 1 8 8 21 3 3 3 7 7 9 4 4 4 8 8 23 1 1 1 25 25 26 1 1 1 28 28 29 1 1 1 31 31 32 8 8 14 13 13 16 13 13 17 14 14 19 15 15 19 4 4 6 2 2 16 5 5 6 1 1 1 1 1 1 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 11 12 11 12 12 34 9 18 18 20 20 8 21 22 21 22 22 7 9 13 9 13 13 8 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 14 15 15 16 35 35 17 36 36 19 37 37 19 38 38 6 39 39 16 17 17 6 40 40 104.6002 112.4669 112.0412 108.6037 108.627 110.2368 109.0332 120.3196 109.2647 130.1928 103.0071 102.7695 117.7315 106.8082 107.0958 108.7181 110.1205 105.6842 106.7021 109.5425 111.8365 108.7041 111.5419 108.4571 111.9564 109.1962 107.449 109.4178 110.8324 107.8807 111.088 112.0216 111.835 107.1425 107.0893 107.3918 110.552 111.6114 111.7103 107.476 108.0095 107.2891 110.2034 112.3041 112.0352 107.5135 107.4036 107.1381 120.7824 121.2414 117.971 121.6406 120.3691 117.987 121.3233 119.9492 118.716 118.6536 121.0925 120.2537 119.0141 120.8311 120.1546 110.4176 123.1016 126.4805 119.17 119.4339 121.396 114.5328 121.8866 123.5802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 10 10 10 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 10 10 10 11 11 11 34 34 34 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 1 1 1 21 21 21 22 22 22 3 3 3 7 7 7 13 13 13 3 3 7 7 9 9 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 19 19 19 19 8 21 22 8 21 22 8 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 7 9 13 20 20 8 23 24 8 23 24 6 39 6 39 6 40 4 39 5 40 3 9 13 3 9 13 3 9 13 4 23 24 4 23 24 4 23 24 14 15 14 15 14 15 16 35 16 35 17 36 17 36 19 37 19 37 19 38 19 38 2 17 2 17 2 16 2 16 -176.2568 61.2268 -51.6257 66.0678 -56.4486 -169.3011 -58.7696 178.7139 65.8615 -179.7319 60.4836 -60.1407 -59.4433 -179.2278 60.1478 60.4643 -59.3201 -179.9445 169.6759 50.1053 -70.0142 54.3976 -65.173 174.7075 -64.5023 175.927 55.8076 -169.3025 70.8597 -49.7798 -54.2502 -174.0881 65.2724 64.6355 -55.2024 -175.8419 -158.6955 -41.1937 79.0811 175.6894 0.5802 -58.0478 63.2788 -179.9628 115.9042 -122.7692 -6.0107 -0.9503 179.2339 -175.4216 4.7627 -0.0414 179.7319 0.8573 -179.3347 -0.5075 179.7235 -53.6891 -171.7427 68.7195 67.8491 -50.2045 -169.7423 -176.8028 65.1436 -54.3942 67.5223 -53.6765 -172.5225 -176.2372 62.564 -56.282 -54.7925 -175.9912 65.1627 175.6349 -5.2063 56.2257 -124.6155 -63.4582 115.7006 179.6232 -1.0467 0.4375 179.7676 -179.5441 1.7095 -0.3624 -179.1088 -0.2228 179.5992 -179.5683 0.2537 0.0771 -179.7396 178.8386 -0.978 179.8362 -0.0789 0.0127 -179.9025 -179.7645 0.1505 0.0534 179.9684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 588 A 568 A 894 588 1776.7029095287 40 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= 568 RedAO= T EigKep= 1.12D-06 NBF= 568 NBsUse= 567 1.00D-06 EigRej= 8.16D-07 NBFU= 567 Berny optimization. local minimum Step number 31 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00117 0.00260 0.00459 0.00678 0.00814 0.00881 0.00928 0.01535 0.01631 0.01895 0.02148 0.02243 0.02255 0.02283 0.02307 0.02313 0.02333 0.02354 0.02592 0.02628 0.03041 0.03378 0.04378 0.04821 0.04876 0.05057 0.05313 0.05429 0.05596 0.05708 0.05809 0.05822 0.05853 0.05918 0.05995 0.06051 0.06934 0.08599 0.09477 0.09635 0.11553 0.12859 0.13186 0.14074 0.14674 0.15041 0.15773 0.15843 0.15951 0.15994 0.15998 0.16001 0.16001 0.16004 0.16011 0.16034 0.16035 0.16067 0.16226 0.17192 0.17622 0.18292 0.19779 0.20142 0.20471 0.20770 0.21952 0.22123 0.23372 0.23737 0.24554 0.24992 0.25710 0.26658 0.28045 0.29351 0.30142 0.33323 0.34067 0.34336 0.34555 0.34578 0.34617 0.34635 0.34648 0.34681 0.34704 0.34772 0.34906 0.35028 0.35539 0.35751 0.35787 0.35803 0.35932 0.36169 0.36254 0.37014 0.42026 0.43316 0.44163 0.44430 0.47336 0.48223 0.48786 0.49768 0.51511 0.53500 0.54280 0.55458 0.59790 0.61827 0.71008 -1.90930940e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.61594 3.57190 3.55317 3.56589 2.56167 2.69225 1.83823 2.57049 2.75272 2.54811 2.50427 2.49905 2.56505 2.90785 2.07216 2.07149 2.93843 2.90087 2.06268 2.05926 2.06832 2.06877 2.06830 2.06900 2.06627 2.06290 2.06908 2.06412 2.06753 2.64570 2.63605 2.62916 2.04920 2.63527 2.04371 2.62008 2.04602 2.61486 2.04613 2.03877 2.03922 1.83352 1.95175 1.93617 1.91738 1.89920 1.92328 1.89358 2.10124 1.90436 2.27154 1.79415 1.79534 2.07214 1.86781 1.86118 1.87880 1.91377 1.85939 1.85713 1.89379 1.94957 1.90202 1.95205 1.90758 1.95593 1.89933 1.87183 1.89639 1.93690 1.90256 1.93419 1.94634 1.94373 1.87715 1.87800 1.88141 1.93080 1.93842 1.93309 1.88958 1.89908 1.87111 1.92079 1.95294 1.94452 1.88459 1.87992 1.87839 2.10471 2.11137 2.06709 2.11790 2.09928 2.06589 2.11409 2.08169 2.08725 2.06643 2.12665 2.09009 2.07080 2.12271 2.08968 1.92934 2.14446 2.20939 2.07402 2.07911 2.13005 2.00144 2.12492 2.15681 3.01565 0.88711 -1.09749 0.93662 -1.19192 3.10666 -1.21821 2.93644 0.95183 3.12449 1.03384 -1.06870 -1.05680 3.13574 1.03320 1.05017 -1.04048 3.14016 3.07272 0.97391 -1.10322 1.04398 -1.05483 -3.13196 -1.04838 3.13599 1.05886 -3.00584 1.18199 -0.92179 -0.99706 -3.09242 1.08699 1.10626 -0.98909 -3.09287 -2.76229 -0.71795 1.38602 3.04716 0.01201 -1.04794 1.04974 3.10547 1.96193 -2.22358 -0.16784 -0.01775 3.12493 -3.03916 0.10353 -0.00280 3.13407 0.01491 -3.12782 -0.00743 3.13897 -1.06688 -3.10573 1.06643 1.05612 -0.98273 -3.09375 3.07222 1.03337 -1.07766 1.17581 -0.92358 -3.01521 -3.09202 1.09178 -0.99985 -0.95399 -3.05339 1.13817 3.12080 -0.01438 1.04131 -2.09387 -1.06649 2.08152 -3.13093 -0.00601 0.00441 3.12933 3.13052 0.00842 -0.00480 -3.12690 -0.00150 3.13446 -3.12673 0.00923 0.00228 -3.13727 3.12432 -0.01524 3.13902 -0.00116 0.00293 -3.13724 -3.13939 0.00078 0.00020 3.14037 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 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-0.00002 0.00012 -0.00002 0.00013 0.00005 -0.00017 -0.00001 0.00009 0.00011 0.00017 0.00011 0.00012 0.00019 0.00010 0.00011 0.00018 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00002 -0.00004 -0.00005 -0.00003 0.00003 0.00003 -0.00004 -0.00004 0.00004 0.00004 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00005 -0.00003 0.00015 -0.00005 -0.00008 -0.00004 0.00003 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00005 -0.00002 0.00006 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00000 -0.00005 0.00005 0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00000 0.00005 0.00001 -0.00002 -0.00001 -0.00015 0.00011 0.00005 -0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00015 -0.00008 -0.00010 -0.00010 -0.00003 -0.00006 -0.00014 -0.00007 -0.00010 -0.00019 -0.00018 -0.00023 -0.00022 -0.00021 -0.00026 -0.00035 -0.00034 -0.00039 -0.00027 -0.00026 -0.00028 -0.00028 -0.00028 -0.00029 -0.00012 -0.00012 -0.00013 -0.00029 -0.00026 -0.00039 -0.00020 -0.00016 -0.00030 -0.00033 -0.00030 -0.00043 0.00017 0.00018 0.00019 0.00010 -0.00007 -0.00007 -0.00004 -0.00004 0.00015 0.00017 0.00017 0.00001 -0.00000 -0.00018 -0.00019 0.00011 0.00001 0.00005 0.00006 -0.00010 0.00000 -0.00012 -0.00014 -0.00011 -0.00020 -0.00021 -0.00019 -0.00018 -0.00020 -0.00018 -0.00005 -0.00007 -0.00006 -0.00004 -0.00006 -0.00005 -0.00008 -0.00009 -0.00009 0.00013 0.00020 0.00014 0.00020 0.00016 0.00022 0.00006 0.00004 -0.00000 -0.00002 -0.00007 -0.00006 -0.00000 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 3.61593 3.57191 3.55318 3.56588 2.56166 2.69225 1.83822 2.57048 2.75271 2.54811 2.50427 2.49905 2.56505 2.90785 2.07216 2.07149 2.93840 2.90089 2.06268 2.05926 2.06832 2.06877 2.06830 2.06901 2.06627 2.06290 2.06909 2.06412 2.06753 2.64570 2.63605 2.62915 2.04920 2.63527 2.04371 2.62008 2.04602 2.61485 2.04613 2.03877 2.03922 1.83357 1.95172 1.93632 1.91733 1.89911 1.92324 1.89361 2.10123 1.90437 2.27156 1.79414 1.79533 2.07209 1.86778 1.86124 1.87879 1.91379 1.85940 1.85713 1.89380 1.94958 1.90203 1.95202 1.90757 1.95592 1.89933 1.87184 1.89640 1.93688 1.90256 1.93414 1.94639 1.94375 1.87715 1.87799 1.88141 1.93078 1.93842 1.93314 1.88958 1.89906 1.87109 1.92064 1.95305 1.94457 1.88459 1.87990 1.87841 2.10469 2.11138 2.06709 2.11790 2.09927 2.06589 2.11408 2.08169 2.08725 2.06643 2.12665 2.09009 2.07081 2.12270 2.08968 1.92933 2.14446 2.20939 2.07402 2.07912 2.13004 2.00145 2.12492 2.15681 3.01551 0.88704 -1.09760 0.93652 -1.19195 3.10660 -1.21835 2.93637 0.95173 3.12430 1.03366 -1.06893 -1.05702 3.13553 1.03294 1.04982 -1.04082 3.13977 3.07245 0.97365 -1.10350 1.04370 -1.05511 -3.13226 -1.04851 3.13588 1.05873 -3.00613 1.18173 -0.92218 -0.99726 -3.09258 1.08669 1.10593 -0.98939 -3.09331 -2.76212 -0.71777 1.38621 3.04726 0.01194 -1.04801 1.04969 3.10543 1.96208 -2.22341 -0.16767 -0.01774 3.12493 -3.03934 0.10333 -0.00270 3.13408 0.01496 -3.12776 -0.00753 3.13897 -1.06700 -3.10587 1.06631 1.05593 -0.98294 -3.09394 3.07204 1.03317 -1.07783 1.17575 -0.92365 -3.01528 -3.09206 1.09172 -0.99990 -0.95407 -3.05348 1.13808 3.12094 -0.01418 1.04145 -2.09367 -1.06633 2.08174 -3.13087 -0.00597 0.00441 3.12931 3.13045 0.00836 -0.00481 -3.12689 -0.00149 3.13445 -3.12670 0.00924 0.00229 -3.13726 3.12432 -0.01523 3.13901 -0.00116 0.00294 -3.13723 -3.13939 0.00078 0.00019 3.14036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001111 0.000276 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.531462e-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 1 1 1 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 20 7 10 11 12 19 8 34 5 9 18 20 18 20 8 21 22 9 13 23 24 25 26 27 28 29 30 31 32 33 14 15 16 35 17 36 19 37 19 38 39 40 1.9135 1.8902 1.8803 1.887 1.3556 1.4247 0.9727 1.3602 1.4567 1.3484 1.3252 1.3224 1.3574 1.5388 1.0965 1.0962 1.555 1.5351 1.0915 1.0897 1.0945 1.0947 1.0945 1.0949 1.0934 1.0916 1.0949 1.0923 1.0941 1.4 1.3949 1.3913 1.0844 1.3945 1.0815 1.3865 1.0827 1.3837 1.0828 1.0789 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 10 10 11 8 5 5 9 4 18 1 1 1 8 8 21 3 3 3 7 7 9 4 4 4 8 8 23 1 1 1 25 25 26 1 1 1 28 28 29 1 1 1 31 31 32 8 8 14 13 13 16 13 13 17 14 14 19 15 15 19 4 4 6 2 2 16 5 5 6 1 1 1 1 1 1 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 11 12 11 12 12 34 9 18 18 20 20 8 21 22 21 22 22 7 9 13 9 13 13 8 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 14 15 15 16 35 35 17 36 36 19 37 37 19 38 38 6 39 39 16 17 17 6 40 40 105.053 111.8268 110.9341 109.8578 108.8159 110.1961 108.4943 120.392 109.1116 130.1497 102.797 102.8651 118.7249 107.0176 106.6378 107.6475 109.6512 106.5351 106.4056 108.5064 111.7019 108.9778 111.8441 109.2962 112.0663 108.8237 107.248 108.6549 110.9761 109.0087 110.8208 111.5171 111.3676 107.5528 107.6016 107.7967 110.6268 111.0634 110.7578 108.2647 108.8092 107.2065 110.053 111.8949 111.4129 107.979 107.7115 107.6241 120.5908 120.9725 118.4358 121.347 120.2797 118.3666 121.1282 119.2719 119.5905 118.3976 121.8482 119.7534 118.6482 121.6221 119.7296 110.543 122.8683 126.5887 118.8328 119.1245 122.0427 114.6742 121.7491 123.5761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 10 10 10 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 10 10 10 11 11 11 34 34 34 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 1 1 1 21 21 21 22 22 22 3 3 3 7 7 7 13 13 13 3 3 7 7 9 9 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 19 19 19 8 21 22 8 21 22 8 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 7 9 13 20 20 8 23 24 8 23 24 6 39 6 39 6 40 4 39 5 40 3 9 13 3 9 13 3 9 13 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-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0445695996 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.2532031999998 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;4;5;6;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nSi0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.077,-.4194,.0093;-1.3342,4.3889,.1828;.2665,-1.6786,1.0904;-2.2215,-1.6792,-.5154;-2.5213,-2.0852,.7477;-4.2927,-1.0346,-.1791;1.5622,-1.2177,-.8447;.1778,-1.0626,-.1912;-.8713,-1.8364,-1.039;4.5723,-1.0297,-.9726;3.2301,-.9553,1.805;3.001,1.4626,-.1046;-.2421,.4101,-.0853;-.3626,1.201,-1.2343;-.505,.9943,1.1538;-.7298,2.5406,-1.1555;-.8739,2.3354,1.2548;-3.2892,-1.0447,-1.0404;-.9788,3.0837,.0956;-3.7729,-1.6763,.8981;1.7708,-2.2908,-.9307;1.5337,-.8226,-1.8668;-.6121,-2.8966,-1.0324;-.8804,-1.4796,-2.0686;5.4997,-.6107,-.5697;4.5079,-.737,-2.0255;4.6572,-2.1202,-.9331;4.1398,-.5438,2.2542;3.2696,-2.0449,1.888;2.3682,-.6185,2.3842;3.9354,1.899,.263;2.1807,1.8738,.488;2.8622,1.795,-1.1377;-.6313,-1.9104,1.3842;-.1543,.7804,-2.2118;-.4027,.3996,2.0513;-.819,3.1614,-2.0382;-1.0759,2.798,2.2127;-3.2877,-.6176,-2.0311;-4.322,-1.8523,1.8102; 0.3870107 0.2528461 0.1808484 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= 586 586 586 586 586 MxSgAt= 40 MxSgA2= 40. 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= 568 RedAO= T EigKep= 1.16D-06 NBF= 568 NBsUse= 567 1.00D-06 EigRej= 7.93D-07 NBFU= 567 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= 586 586 586 586 586 MxSgAt= 40 MxSgA2= 40. 1 5.18731229e-01 -3.98077369e-01 -8.86091948e-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 14 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003529741 -0.000441577 -0.000535518 0.006645470 -0.011899345 0.001883148 -0.004355254 0.006940334 0.011366327 -0.007091738 -0.001426035 -0.009567568 -0.010808116 0.007896027 0.014039024 0.015438554 -0.002220228 0.000628890 -0.004236937 -0.000298851 -0.002240489 0.000830061 -0.004213986 -0.009489428 -0.004153638 0.002552007 -0.006984679 -0.000171646 -0.000223438 -0.000070582 0.000402760 -0.000112953 0.000333746 0.000547535 -0.000600883 0.000425442 0.000615400 -0.001005519 0.000697182 -0.001329032 0.001283428 -0.005380671 -0.000775809 0.002846331 0.004125605 0.000893362 -0.002889538 -0.004633566 0.001483619 -0.001172461 0.005379563 0.002590085 -0.006800427 -0.015735217 -0.003869088 0.006903920 -0.001105196 0.009285827 0.004959376 0.014210893 -0.000226500 0.000724499 0.001238113 -0.000004735 -0.000743956 -0.000047258 -0.000568446 0.000290882 0.001637218 0.000192502 -0.000971815 -0.000002393 -0.001388513 -0.001066706 0.001536920 0.001372319 -0.001294070 -0.001559482 -0.000067286 0.002365909 -0.000305365 -0.002051422 -0.001609037 0.000187506 -0.000052034 0.001915557 -0.001294955 0.002613895 0.000047043 0.000607914 -0.002202349 -0.000269020 0.000528669 0.001298554 0.000875096 0.001149377 0.000823797 -0.000314956 -0.001955860 0.001685596 0.000749960 0.000610323 -0.000148309 0.000324066 -0.000338026 -0.000708861 0.001357037 -0.000095844 0.000693832 -0.001300649 0.000027909 0.000685234 -0.001265602 0.000386018 -0.000478536 -0.000133123 -0.000206855 0.000119588 0.000242700 0.000549166 0.015735217 0.004316834 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1174.69182119550 -1174.69182382735 -0.000002631850 -1174.69182383042 -0.000000003063 -1174.69182385440 -0.000000023983 -1174.69182385624 -0.000000001839 -1174.69182385680 -0.000000000558 -1174.69182385691 -0.000000000110 -1174.69182385703 -0.000000000123 -1174.69182385693 0.000000000098 -1174.69182386 9 1.170527325879e+03 -6.293966780644e+03 2.179087354125e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830447675 LenY= 2830101343 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) PT215799.400S 2021-07-28T18:39:53.000 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 Si F O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.419844 -0.160538 -0.171452 0.161626 -0.177451 -0.135857 -0.795762 0.717431 -0.523159 -0.786969 -0.838469 -0.887525 0.719423 -0.653184 -0.815941 0.221118 0.044147 -0.084889 -0.494529 -0.039039 0.181258 0.156707 0.194653 0.148308 0.159524 0.155294 0.158931 0.159175 0.172248 0.183238 0.165537 0.187332 0.173553 0.287298 0.117677 0.139104 0.132497 0.134286 0.137662 0.136894 -0.00000 -66.08054 -24.69541 -19.12575 -14.41971 -14.35822 -14.32018 -10.26999 -10.26075 -10.25581 -10.24172 -10.23599 -10.19946 -10.19737 -10.19635 -10.19373 -10.19247 -10.16583 -10.14585 -10.14224 -10.13787 -5.25342 -3.61187 -3.61140 -3.61111 -1.23393 -1.10220 -1.03831 -0.92519 -0.88393 -0.86416 -0.80524 -0.77405 -0.75632 -0.73097 -0.70559 -0.67926 -0.67503 -0.64976 -0.64629 -0.64036 -0.61942 -0.59474 -0.56267 -0.55763 -0.54142 -0.50806 -0.50539 -0.49173 -0.47730 -0.47257 -0.46196 -0.45892 -0.44852 -0.44324 -0.43992 -0.42839 -0.42175 -0.41526 -0.41387 -0.40366 -0.40201 -0.39306 -0.38784 -0.38296 -0.38008 -0.37199 -0.36856 -0.36145 -0.33904 -0.31591 -0.30482 -0.30047 -0.29967 -0.29762 -0.29280 -0.28099 -0.27784 -0.25922 -0.03738 -0.02643 -0.02442 -0.01733 -0.00138 0.00630 0.00962 0.01759 0.02132 0.02413 0.02473 0.02987 0.03174 0.04266 0.04542 0.05008 0.05152 0.05498 0.05889 0.06356 0.06782 0.07101 0.07509 0.07643 0.08071 0.08605 0.08914 0.09184 0.09495 0.09593 0.10145 0.10483 0.10551 0.10801 0.11299 0.11367 0.11885 0.12348 0.12510 0.12865 0.13280 0.13637 0.13923 0.14236 0.14756 0.14963 0.15005 0.15359 0.15595 0.15676 0.15975 0.16169 0.16649 0.16865 0.17072 0.17347 0.17629 0.17851 0.18078 0.18570 0.19171 0.19241 0.19413 0.19848 0.20161 0.20565 0.20671 0.20893 0.21040 0.21535 0.21893 0.22013 0.22477 0.22715 0.22878 0.23133 0.23365 0.23679 0.24044 0.24259 0.24528 0.24867 0.25265 0.25870 0.26038 0.26200 0.26423 0.26783 0.26881 0.27491 0.28247 0.29126 0.29548 0.29935 0.30314 0.30892 0.31431 0.31912 0.32151 0.32574 0.32763 0.32866 0.33814 0.34062 0.34195 0.34729 0.34847 0.35547 0.35789 0.36328 0.37471 0.38098 0.38369 0.38599 0.39551 0.40369 0.40544 0.40734 0.41308 0.41969 0.42470 0.43714 0.44602 0.44858 0.45867 0.46245 0.47018 0.49206 0.49908 0.51484 0.52253 0.52708 0.53819 0.54241 0.54726 0.55068 0.55913 0.56734 0.56810 0.57307 0.57814 0.58938 0.59168 0.59780 0.60064 0.60751 0.61196 0.62205 0.62592 0.63003 0.63408 0.64124 0.64282 0.65295 0.65538 0.66414 0.66471 0.66598 0.66721 0.67643 0.68655 0.68851 0.69462 0.69758 0.71343 0.71738 0.72171 0.72707 0.73128 0.73278 0.73505 0.74668 0.74850 0.75609 0.76056 0.76296 0.77460 0.77920 0.78262 0.78692 0.79705 0.80329 0.80542 0.82311 0.83587 0.84124 0.84400 0.84879 0.85107 0.85581 0.86126 0.87066 0.87268 0.88656 0.89112 0.89805 0.90220 0.91239 0.91505 0.93537 0.95184 0.95719 0.96481 0.96819 0.98308 0.99175 0.99966 1.00637 1.01818 1.03775 1.04483 1.04514 1.05201 1.06733 1.07871 1.08757 1.09662 1.10359 1.11405 1.12442 1.13237 1.13379 1.14772 1.16493 1.17505 1.18466 1.19518 1.20008 1.21122 1.23882 1.25065 1.26276 1.26768 1.28045 1.28509 1.30023 1.30729 1.33534 1.34206 1.34441 1.38207 1.40301 1.40893 1.43257 1.44913 1.45039 1.45749 1.46125 1.46702 1.48021 1.48978 1.50022 1.51114 1.51522 1.51956 1.52194 1.53113 1.54200 1.55275 1.55900 1.56629 1.57175 1.58514 1.59627 1.59889 1.60615 1.60891 1.61233 1.62404 1.62670 1.62969 1.64037 1.65068 1.65689 1.66436 1.66689 1.67754 1.68135 1.70216 1.71470 1.72129 1.72869 1.73239 1.73757 1.74564 1.75321 1.75969 1.76428 1.76647 1.77868 1.78362 1.79451 1.80238 1.81602 1.83047 1.83683 1.83937 1.84140 1.84313 1.85579 1.86335 1.88460 1.90285 1.90904 1.92289 1.93016 1.94643 1.95492 1.96129 1.96587 1.98202 1.99567 2.00159 2.01474 2.04049 2.05061 2.07111 2.07548 2.07757 2.09053 2.09413 2.10634 2.11406 2.14468 2.16216 2.16803 2.17684 2.19242 2.20656 2.21656 2.22132 2.22785 2.25914 2.27454 2.28021 2.30108 2.30472 2.32210 2.32542 2.33939 2.34901 2.36084 2.38714 2.40565 2.42796 2.43464 2.43855 2.45325 2.46116 2.46782 2.47811 2.50188 2.51386 2.52283 2.53301 2.53366 2.54831 2.55992 2.56408 2.57609 2.58121 2.58931 2.59913 2.61557 2.61697 2.61987 2.62844 2.64400 2.66250 2.67020 2.68574 2.69722 2.70669 2.71056 2.72071 2.73514 2.73868 2.74963 2.76350 2.76592 2.78194 2.79779 2.80831 2.82141 2.83962 2.84720 2.85866 2.86705 2.87898 2.88855 2.90320 2.91006 2.91924 2.93750 2.94263 2.95836 2.97025 2.97882 3.02305 3.03158 3.03502 3.04714 3.08372 3.10636 3.12152 3.13293 3.14176 3.16133 3.16397 3.19508 3.22281 3.23724 3.24995 3.30999 3.32687 3.34288 3.35600 3.40930 3.42715 3.50555 3.54100 3.55219 3.56300 3.61670 3.66117 3.68216 3.69554 3.74091 3.74880 3.75460 3.77127 3.78372 3.78462 3.78732 3.79682 3.80882 3.82065 3.83121 3.86892 3.90082 3.92814 3.94157 3.97955 3.98809 4.01090 4.11287 4.11543 4.14420 4.17382 4.19403 4.24026 4.33255 4.46278 4.65335 4.80415 4.83991 4.87711 5.07282 5.19633 5.42430 5.49352 5.71216 5.87825 6.34560 6.44115 6.73387 11.55784 11.58985 11.61571 23.60944 23.77600 23.86349 23.89965 23.93055 23.94369 23.95514 23.96969 23.97852 23.98188 24.00309 24.06857 24.09460 24.18037 35.47036 35.52628 35.66995 49.99024 66.79902 141.32378 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 Si F O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.377670 -0.168078 -0.198158 0.155651 -0.175607 -0.129448 -0.875388 0.787213 -0.519190 -0.768603 -0.829982 -0.857737 0.861580 -0.781994 -0.786155 0.209197 0.039261 -0.097724 -0.523821 -0.037523 0.189705 0.158993 0.197956 0.148945 0.160888 0.156669 0.160666 0.159090 0.176563 0.187046 0.164157 0.177729 0.169116 0.291023 0.119947 0.144718 0.134857 0.138088 0.141537 0.141141 -0.00000 5.59420911e-01 -4.51383667e-01 -9.23570653e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4219 -1.1473 -2.3475 2.9747 -142.7888 -137.7630 -117.4511 2.7443 -1.4268 2.7777 -10.1211 -5.0954 15.2165 2.7443 -1.4268 2.7777 59.1502 -30.8318 -3.4692 5.6546 5.4684 20.8717 -34.1159 15.3025 -8.9625 5.8373 -5417.0709 -2856.9307 -851.6481 -3.0165 -46.7916 10.5204 -0.2454 -16.7448 -0.3281 -1294.2475 -923.8866 -547.6887 -35.7117 -4.6735 12.2988 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1174.6918239 4.625E-9 2.681E-6 -8.2965252,-3.3178394,11.6143646,1.2423859,0.1285679,0.3257366 C01 [X(C14H20F1N3O1Si1)] -0.584831 0.1898107 -0.9958043 -0.000000481 -0.000003786 -0.000006159 -0.000000520 0.000000144 0.000000947 0.000003678 0.000004518 0.000002865 0.000004439 -0.000008915 0.000003510 0.000000854 0.000005348 -0.000003975 -0.000002537 0.000006002 -0.000004706 -0.000002006 0.000003802 -0.000006412 0.000004384 0.000000852 -0.000002455 -0.000003847 -0.000000854 0.000004266 -0.000000439 -0.000003281 0.000000309 -0.000000314 0.000003467 0.000002055 0.000006760 -0.000000342 0.000004517 0.000000550 -0.000002748 0.000001656 0.000001532 -0.000000981 -0.000000035 0.000000747 -0.000001820 0.000000730 -0.000001128 0.000001708 -0.000000672 0.000000946 -0.000000967 -0.000001002 -0.000000187 0.000002945 0.000004187 -0.000002230 0.000003149 0.000003029 -0.000004210 -0.000009774 -0.000002649 0.000000629 -0.000000686 -0.000000340 0.000003873 0.000001701 0.000000921 0.000000523 -0.000000690 -0.000000844 0.000000436 -0.000001437 -0.000000568 0.000001979 -0.000000862 0.000000540 -0.000000090 0.000001420 0.000000053 -0.000000960 -0.000000473 0.000000744 0.000000941 0.000000308 0.000000433 0.000000402 0.000000227 -0.000000715 -0.000002115 0.000000830 -0.000000070 -0.000002902 0.000004346 0.000003061 -0.000002353 -0.000000856 -0.000002212 -0.000004728 -0.000002061 0.000000095 -0.000001372 0.000002143 -0.000001252 0.000000475 -0.000000334 0.000000498 0.000000420 0.000000206 -0.000001640 0.000000002 -0.000000707 0.000001654 -0.000000725 0.000000404 0.000000432 -0.000000286 -0.000002254 0.000000251 -0.000000142 0.000000308 -0.000001050 273.2532031999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;4;5;6;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nSi0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1887,-.2189,-.1387;2.1034,-3.9049,.8693;-.7687,1.7475,.8257;1.7562,2.057,-.6902;1.8901,2.6879,.5074;3.8923,1.9216,-.2028;-1.8238,.7584,-1.057;-.4785,.9938,-.348;.4362,1.8488,-1.27;-4.7169,-.083,-1.2427;-3.5557,.5147,1.5532;-2.7184,-2.0387,.0284;.2299,-.3265,-.014;.5793,-1.2243,-1.0298;.5338,-.6645,1.3048;1.2103,-2.4309,-.7439;1.1655,-1.8689,1.613;2.9613,1.5985,-1.0848;1.4915,-2.7303,.5804;3.188,2.5801,.7526;-2.2444,1.7399,-1.3063;-1.6535,.2412,-2.0084;-.0365,2.82,-1.4272;.5801,1.3636,-2.235;-5.5598,-.6304,-.8093;-4.5309,-.4977,-2.2386;-5.0277,.959,-1.3669;-4.3857,-.0154,2.0316;-3.8245,1.5715,1.4734;-2.6787,.4526,2.2003;-3.5625,-2.6093,.4292;-1.8675,-2.1797,.6986;-2.4528,-2.4732,-.94;.0427,2.2038,1.1079;.347,-.9969,-2.0643;.2577,.0129,2.1014;1.4783,-3.134,-1.5224;1.4016,-2.1411,2.6341;3.1071,1.0484,-2.0013;3.6337,2.9933,1.6442; Gaussian 16 GINC-CIBELES2-321 PAULAPLA Optimization simeconazole CONF3 gas EM64L-G16RevC.01 114 C1[X(C14H20FN3OSi)] 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 0 273.2532031999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;4;5;6;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nSi0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1887,-.2189,-.1387;2.1034,-3.9049,.8693;-.7687,1.7475,.8257;1.7562,2.057,-.6902;1.8901,2.6879,.5074;3.8923,1.9216,-.2028;-1.8238,.7584,-1.057;-.4785,.9938,-.348;.4362,1.8488,-1.27;-4.7169,-.083,-1.2427;-3.5557,.5147,1.5532;-2.7184,-2.0387,.0284;.2299,-.3265,-.014;.5793,-1.2243,-1.0298;.5338,-.6645,1.3048;1.2103,-2.4309,-.7439;1.1655,-1.8689,1.613;2.9613,1.5985,-1.0848;1.4915,-2.7303,.5804;3.188,2.5801,.7526;-2.2444,1.7399,-1.3063;-1.6535,.2412,-2.0084;-.0365,2.82,-1.4272;.5801,1.3636,-2.235;-5.5598,-.6304,-.8093;-4.5309,-.4977,-2.2386;-5.0277,.959,-1.3669;-4.3857,-.0154,2.0316;-3.8245,1.5715,1.4734;-2.6787,.4526,2.2003;-3.5625,-2.6093,.4292;-1.8675,-2.1797,.6986;-2.4529,-2.4732,-.94;.0427,2.2038,1.1079;.347,-.9969,-2.0643;.2577,.0129,2.1014;1.4783,-3.134,-1.5224;1.4016,-2.1411,2.6341;3.1071,1.0484,-2.0013;3.6337,2.9933,1.6442; Optimization simeconazole CONF3 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 28 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.2500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/simeconazole/gas/CONF3/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 1 1 1 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 20 7 10 11 12 19 8 34 5 9 18 20 18 20 8 21 22 9 13 23 24 25 26 27 28 29 30 31 32 33 14 15 16 35 17 36 19 37 19 38 39 40 1.9135 1.8902 1.8803 1.887 1.3556 1.4247 0.9727 1.3602 1.4567 1.3484 1.3252 1.3224 1.3574 1.5388 1.0965 1.0962 1.555 1.5351 1.0915 1.0897 1.0945 1.0947 1.0945 1.0949 1.0934 1.0916 1.0949 1.0923 1.0941 1.4 1.3949 1.3913 1.0844 1.3945 1.0815 1.3865 1.0827 1.3837 1.0828 1.0789 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 10 10 11 8 5 5 9 4 18 1 1 1 8 8 21 3 3 3 7 7 9 4 4 4 8 8 23 1 1 1 25 25 26 1 1 1 28 28 29 1 1 1 31 31 32 8 8 14 13 13 16 13 13 17 14 14 19 15 15 19 4 4 6 2 2 16 5 5 6 1 1 1 1 1 1 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 11 12 11 12 12 34 9 18 18 20 20 8 21 22 21 22 22 7 9 13 9 13 13 8 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 14 15 15 16 35 35 17 36 36 19 37 37 19 38 38 6 39 39 16 17 17 6 40 40 105.053 111.8268 110.9341 109.8578 108.8159 110.1961 108.4943 120.392 109.1116 130.1497 102.797 102.8651 118.7249 107.0176 106.6378 107.6475 109.6512 106.5351 106.4056 108.5064 111.7019 108.9778 111.8441 109.2962 112.0663 108.8237 107.248 108.6549 110.9761 109.0087 110.8208 111.5171 111.3676 107.5528 107.6016 107.7967 110.6268 111.0634 110.7578 108.2647 108.8092 107.2065 110.053 111.8949 111.4129 107.979 107.7115 107.6241 120.5908 120.9725 118.4358 121.347 120.2797 118.3666 121.1282 119.2719 119.5905 118.3976 121.8482 119.7534 118.6482 121.6221 119.7296 110.543 122.8683 126.5887 118.8328 119.1245 122.0427 114.6742 121.7491 123.5761 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 10 10 10 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 10 10 10 11 11 11 34 34 34 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 1 1 1 21 21 21 22 22 22 3 3 3 7 7 7 13 13 13 3 3 7 7 9 9 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 19 19 19 19 8 21 22 8 21 22 8 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 7 9 13 20 20 8 23 24 8 23 24 6 39 6 39 6 40 4 39 5 40 3 9 13 3 9 13 3 9 13 4 23 24 4 23 24 4 23 24 14 15 14 15 14 15 16 35 16 35 17 36 17 36 19 37 19 37 19 38 19 38 2 17 2 17 2 16 2 16 172.7842 50.8279 -62.8817 53.6645 -68.2918 177.9986 -69.798 168.2457 54.5361 179.02 59.2346 -61.2321 -60.55 179.6646 59.1979 60.1701 -59.6153 179.918 176.0539 55.8009 -63.21 59.8156 -60.4374 -179.4483 -60.0679 179.6791 60.6682 -172.2221 67.7229 -52.8148 -57.1275 -177.1825 62.2797 63.3842 -56.6707 -177.2085 -158.2673 -41.1354 79.4132 174.5892 0.6882 -60.0426 60.1455 177.9305 112.4104 -127.4015 -9.6165 -1.0172 179.0453 -174.1308 5.9317 -0.1607 179.5691 0.8543 -179.2111 -0.426 179.8498 -61.1278 -177.9453 61.1018 60.5114 -56.3062 -177.2591 176.0252 59.2077 -61.7452 67.3688 -52.9175 -172.7591 -177.1595 62.5542 -57.2874 -54.6599 -174.9462 65.2122 178.8088 -0.8239 59.6629 -119.9698 -61.1051 119.2622 -179.389 -0.3443 0.2529 179.2975 179.3654 0.4823 -0.275 -179.1581 -0.0859 179.5915 -179.1483 0.5291 0.1306 -179.7525 179.0101 -0.873 179.8525 -0.0663 0.1681 -179.7507 -179.8741 0.0445 0.0113 179.9299 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00080 0.00113 0.00117 0.00134 0.00270 0.00439 0.00545 0.00764 0.00902 0.01576 0.01721 0.01767 0.01817 0.02099 0.02241 0.02272 0.02304 0.02480 0.02534 0.02546 0.02623 0.02805 0.02890 0.03228 0.03297 0.03336 0.03569 0.03650 0.03674 0.03931 0.04022 0.04104 0.04360 0.05261 0.05748 0.05862 0.06098 0.06988 0.07222 0.07447 0.07729 0.08012 0.08298 0.09651 0.10047 0.10122 0.10224 0.10339 0.10443 0.10588 0.10873 0.10984 0.11499 0.11613 0.11625 0.11822 0.12433 0.12507 0.12687 0.12740 0.15584 0.16960 0.17601 0.18086 0.18261 0.18489 0.18558 0.19177 0.19618 0.19946 0.20361 0.21471 0.22407 0.24009 0.24390 0.25046 0.26090 0.28653 0.29251 0.31278 0.31893 0.32608 0.33011 0.33031 0.33091 0.33097 0.33210 0.33457 0.33610 0.33803 0.33817 0.34229 0.34508 0.34836 0.35244 0.35574 0.35855 0.36008 0.36683 0.36864 0.37105 0.37251 0.38404 0.40178 0.41282 0.41720 0.44015 0.46939 0.47192 0.47839 0.48852 0.51423 0.51586 0.59901 Angle between quadratic step and forces= 74.67 degrees. 1 2 0.00043031 0.00000026 0.00000026 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.61594 3.57190 3.55317 3.56589 2.56167 2.69225 1.83823 2.57049 2.75272 2.54811 2.50427 2.49905 2.56505 2.90785 2.07216 2.07149 2.93843 2.90087 2.06268 2.05926 2.06832 2.06877 2.06830 2.06900 2.06627 2.06290 2.06908 2.06412 2.06753 2.64570 2.63605 2.62916 2.04920 2.63527 2.04371 2.62008 2.04602 2.61486 2.04613 2.03877 2.03922 1.83352 1.95175 1.93617 1.91738 1.89920 1.92328 1.89358 2.10124 1.90436 2.27154 1.79415 1.79534 2.07214 1.86781 1.86118 1.87880 1.91377 1.85939 1.85713 1.89379 1.94957 1.90202 1.95205 1.90758 1.95593 1.89933 1.87183 1.89639 1.93690 1.90256 1.93419 1.94634 1.94373 1.87715 1.87800 1.88141 1.93080 1.93842 1.93309 1.88958 1.89908 1.87111 1.92079 1.95294 1.94452 1.88459 1.87992 1.87839 2.10471 2.11137 2.06709 2.11790 2.09928 2.06589 2.11409 2.08169 2.08725 2.06643 2.12665 2.09009 2.07080 2.12271 2.08968 1.92934 2.14446 2.20939 2.07402 2.07911 2.13005 2.00144 2.12492 2.15681 3.01565 0.88711 -1.09749 0.93662 -1.19192 3.10666 -1.21821 2.93644 0.95183 3.12449 1.03384 -1.06870 -1.05680 3.13574 1.03320 1.05017 -1.04048 3.14016 3.07272 0.97391 -1.10322 1.04398 -1.05483 -3.13196 -1.04838 3.13599 1.05886 -3.00584 1.18199 -0.92179 -0.99706 -3.09242 1.08699 1.10626 -0.98909 -3.09287 -2.76229 -0.71795 1.38602 3.04716 0.01201 -1.04794 1.04974 3.10547 1.96193 -2.22358 -0.16784 -0.01775 3.12493 -3.03916 0.10353 -0.00280 3.13407 0.01491 -3.12782 -0.00743 3.13897 -1.06688 -3.10573 1.06643 1.05612 -0.98273 -3.09375 3.07222 1.03337 -1.07766 1.17581 -0.92358 -3.01521 -3.09202 1.09178 -0.99985 -0.95399 -3.05339 1.13817 3.12080 -0.01438 1.04131 -2.09387 -1.06649 2.08152 -3.13093 -0.00601 0.00441 3.12933 3.13052 0.00842 -0.00480 -3.12690 -0.00150 3.13446 -3.12673 0.00923 0.00228 -3.13727 3.12432 -0.01524 3.13902 -0.00116 0.00293 -3.13724 -3.13939 0.00078 0.00020 3.14037 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 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-0.00106 -0.00110 -0.00018 -0.00018 -0.00019 -0.00022 -0.00022 -0.00024 -0.00004 -0.00004 -0.00005 -0.00140 -0.00134 -0.00154 -0.00127 -0.00121 -0.00141 -0.00142 -0.00136 -0.00156 0.00010 0.00010 0.00011 0.00014 -0.00006 -0.00004 -0.00004 -0.00005 0.00020 0.00020 0.00019 0.00003 -0.00000 -0.00019 -0.00022 0.00007 0.00002 0.00001 0.00005 -0.00005 -0.00000 0.00003 0.00003 0.00005 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00003 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 -0.00005 -0.00005 -0.00005 0.00008 0.00013 0.00006 0.00010 0.00009 0.00014 0.00006 0.00005 0.00002 0.00001 -0.00007 -0.00006 -0.00002 -0.00002 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00000 -0.00001 -0.00004 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 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0.000000 2.462546 6.291686 3.329201 4.081807 4.987276 6.069528 1.096185 2.168853 2.738001 3.174259 4.046968 3.237327 2.801184 2.844395 4.072028 4.115839 5.051095 4.898161 5.042052 6.044254 1.757330 0.000000 4.564111 7.421435 2.600382 2.083117 2.733561 4.212106 2.753425 2.166817 1.091522 5.510659 5.155761 5.737433 3.459535 4.110187 4.464384 5.439952 5.716110 3.255223 6.096823 3.899543 2.460835 3.098782 0.000000 4.593770 6.301987 3.366702 2.061726 3.315288 3.925780 2.744567 2.195108 1.089712 5.579957 5.672411 5.251592 2.812853 2.854843 4.079925 4.125419 5.059625 2.654921 5.051505 4.148081 2.996960 2.510023 1.775873 0.000000 2.498276 8.500872 5.593037 7.794937 8.261133 9.809288 3.993529 5.354480 6.504717 1.094507 3.302906 3.280017 5.851919 6.171706 6.449999 7.005734 7.254706 8.812141 7.487427 9.448299 4.105802 4.178138 6.541688 6.611169 0.000000 2.507812 8.079761 5.346510 6.960823 7.675873 8.997110 3.209821 4.713954 5.578296 1.094744 4.044009 3.286201 5.257687 5.301286 6.183448 6.239647 7.011727 7.865101 7.014329 8.831859 3.332367 2.979724 5.644930 5.439439 1.766107 0.000000 2.505633 8.916927 4.854710 6.905485 7.372826 9.046982 3.225173 4.662056 5.536788 1.094498 3.300215 4.033133 5.578973 6.026557 6.379988 7.126895 7.431883 8.019578 7.739727 8.638146 2.891465 3.508889 5.327178 5.689041 1.766458 1.768849 0.000000 2.486873 7.654256 4.200519 7.030368 7.001162 8.790256 4.086776 4.684743 6.134044 3.291697 1.094870 3.299488 5.058108 5.956923 5.015060 6.697229 5.867359 8.142166 6.634612 8.107556 4.336809 4.883874 6.238434 6.690673 3.134909 4.299846 3.593281 0.000000 2.491735 8.093019 3.128680 6.005157 5.902259 7.904516 3.326734 3.853189 5.075155 3.303131 1.093424 4.042929 4.717300 5.785904 4.901364 6.803313 6.062704 7.252104 6.896637 7.121250 3.201866 4.313457 4.931676 5.761656 3.615267 4.308087 3.144826 1.773334 0.000000 2.486361 6.605157 2.686001 5.531559 5.360670 7.149180 3.381527 3.409943 4.867795 4.036748 1.091642 3.305368 3.737652 4.884732 3.517114 5.666309 4.529014 6.626848 5.490513 6.406277 3.760631 4.336936 5.073966 5.578763 4.304811 4.902864 4.301108 1.777958 1.758820 0.000000 2.485241 5.828807 5.190793 7.163603 7.602514 8.746567 4.071096 4.806011 6.225141 3.241919 3.320049 1.094912 4.448593 4.604539 4.618319 4.918121 4.929849 7.909412 5.057724 8.520797 4.864711 4.208536 6.734726 6.328052 3.072322 3.537526 4.255123 3.158126 4.317208 3.645973 0.000000 2.508191 4.332884 4.079946 5.745417 6.152210 7.127952 3.422900 3.618772 5.040942 4.035266 3.292360 1.092286 2.888086 3.144362 2.903364 3.408342 3.183030 6.385350 3.405898 6.943794 4.418661 3.637853 5.733072 5.210767 4.278655 4.306964 4.909641 3.578008 4.301343 3.137176 1.769245 0.000000 2.503040 5.107137 4.875225 6.188821 6.898789 7.753559 3.294314 4.033410 5.209145 3.306106 4.044689 1.094088 3.558451 3.280480 4.150955 3.668639 4.469363 6.775905 4.235025 7.760105 4.234101 3.024583 5.838957 5.059350 3.614697 3.147577 4.311872 4.313592 4.905652 4.297985 1.767694 1.764589 0.000000 4.226702 6.451325 0.972747 2.488099 2.001936 4.076338 3.203026 1.963453 2.436168 5.779990 3.999964 5.175685 2.774136 4.075482 2.916655 5.125639 4.254727 3.700303 5.169389 3.187550 3.357674 4.054594 2.610121 3.488503 6.564774 6.278156 5.777812 5.038702 3.935616 3.415608 6.051792 4.799057 5.682898 0.000000 4.100500 4.488614 4.138686 3.633320 4.751163 4.955008 2.967821 2.755058 2.955876 5.210868 5.531924 3.855037 2.160331 1.084389 3.390630 2.131946 3.866956 3.811928 3.362896 5.366699 3.844458 2.353268 3.888668 2.378181 6.049753 4.906486 5.761907 6.335474 6.042677 5.426166 4.909372 3.733183 3.358930 4.516626 0.000000 4.116867 4.502658 2.385305 3.770544 3.515880 4.707726 3.855291 2.739232 3.842967 5.994818 3.885058 4.166913 2.142605 3.382080 1.081487 3.869725 2.145637 4.469388 3.370595 4.122709 4.566702 4.538110 4.518567 4.553347 6.536704 6.482798 6.392122 4.643929 4.414534 2.970752 4.926018 3.360246 4.772531 2.415224 4.287273 0.000000 5.673859 2.589393 5.864408 5.264676 6.179393 5.755661 5.125518 4.716687 5.096878 6.911370 6.936326 4.606150 3.422851 2.167409 3.870822 1.082705 3.395419 4.978739 2.141153 6.383550 6.136763 4.629922 6.144416 4.641509 7.504074 6.601046 7.688000 7.532761 7.696521 6.633444 5.430809 4.127681 4.028596 6.121350 2.478064 4.952181 0.000000 5.696764 2.591951 4.806402 5.366645 5.299145 5.545896 5.695068 4.717516 5.665057 7.529958 5.726727 4.875884 3.417339 3.865343 2.168052 3.395756 1.082767 5.499767 2.138471 5.387152 6.624306 6.046564 6.570757 6.055285 7.911980 7.851005 8.182557 6.194633 6.514817 4.854253 5.451843 3.799258 5.266945 4.801437 4.949395 2.496377 4.274076 0.000000 6.686659 5.812303 4.847908 2.135690 3.234657 2.147947 5.028789 3.948774 2.882504 7.941659 7.570428 6.898246 3.757379 3.535334 4.526122 4.157412 5.034276 1.078872 4.853220 3.152239 5.440490 4.828499 3.653801 2.557247 8.908077 7.796526 8.159976 8.575378 7.771382 7.175235 7.985597 6.515839 6.666352 4.515762 3.435890 5.101303 4.513851 5.879501 0.000000 7.748629 7.108290 4.647910 3.138613 2.103711 2.151060 6.486518 4.987679 4.475049 9.355746 7.605154 8.263231 5.035551 5.853915 4.806641 6.402931 5.452915 3.137661 6.203280 1.079109 6.695362 6.990692 4.788994 5.198943 10.181900 9.691476 9.392815 8.573908 7.594450 6.827200 9.200589 7.610306 8.579410 3.715647 6.362227 4.526518 7.226144 5.685442 4.165353 0.000000 C14H20FN3OSi 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 0 273.2532031999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;4;5;6;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nSi0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.077,-.4194,.0093;-1.3342,4.3889,.1828;.2665,-1.6786,1.0904;-2.2215,-1.6792,-.5154;-2.5213,-2.0852,.7477;-4.2927,-1.0346,-.1791;1.5622,-1.2177,-.8447;.1778,-1.0626,-.1912;-.8713,-1.8364,-1.039;4.5723,-1.0297,-.9726;3.2301,-.9553,1.805;3.001,1.4626,-.1046;-.2421,.4101,-.0853;-.3626,1.201,-1.2343;-.505,.9943,1.1538;-.7298,2.5406,-1.1555;-.8739,2.3354,1.2548;-3.2892,-1.0447,-1.0404;-.9788,3.0837,.0956;-3.7729,-1.6763,.8981;1.7708,-2.2908,-.9307;1.5337,-.8226,-1.8668;-.6121,-2.8966,-1.0324;-.8804,-1.4796,-2.0686;5.4997,-.6107,-.5697;4.5079,-.737,-2.0255;4.6572,-2.1202,-.9331;4.1398,-.5438,2.2542;3.2696,-2.0449,1.888;2.3682,-.6185,2.3842;3.9354,1.899,.263;2.1807,1.8738,.488;2.8622,1.795,-1.1377;-.6313,-1.9104,1.3842;-.1543,.7804,-2.2118;-.4027,.3996,2.0513;-.819,3.1614,-2.0382;-1.0759,2.798,2.2127;-3.2877,-.6176,-2.0311;-4.322,-1.8523,1.8102; 0.3870107 0.2528461 0.1808484 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= 568 RedAO= T EigKep= 1.16D-06 NBF= 568 NBsUse= 567 1.00D-06 EigRej= 7.93D-07 NBFU= 567 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= 586 586 586 586 586 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1174.69182385690 -1174.69182385697 -0.000000000072 -1174.69182386 2 1.170527326031e+03 -6.293966779953e+03 2.179087353282e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830447675 LenY= 2830101343 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12376 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 840000000 NMat= 120 IRICut= 300 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.59% of shell-pairs survive, threshold= 0.20 IRatSp=84. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 3.81D-14 1.00D-09 XBig12= 2.05D+02 5.68D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 3.81D-14 1.00D-09 XBig12= 5.33D+01 1.44D+00. 120 vectors produced by pass 2 Test12= 3.81D-14 1.00D-09 XBig12= 4.57D-01 6.48D-02. 120 vectors produced by pass 3 Test12= 3.81D-14 1.00D-09 XBig12= 1.85D-03 4.39D-03. 120 vectors produced by pass 4 Test12= 3.81D-14 1.00D-09 XBig12= 3.97D-06 1.92D-04. 102 vectors produced by pass 5 Test12= 3.81D-14 1.00D-09 XBig12= 5.85D-09 9.50D-06. 32 vectors produced by pass 6 Test12= 3.81D-14 1.00D-09 XBig12= 6.67D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 3.81D-14 1.00D-09 XBig12= 7.87D-15 7.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 737 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.153 -13.274 204.661 -6.770 -3.883 190.256 284.521 -31.069 313.595 -11.023 -11.912 333.221 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT81072.900S 2021-07-28T20:04:32.000 -66.08054 -24.69541 -19.12575 -14.41971 -14.35822 -14.32018 -10.26999 -10.26075 -10.25581 -10.24172 -10.23599 -10.19946 -10.19737 -10.19635 -10.19373 -10.19247 -10.16583 -10.14585 -10.14224 -10.13787 -5.25342 -3.61187 -3.61140 -3.61111 -1.23393 -1.10220 -1.03831 -0.92519 -0.88393 -0.86416 -0.80524 -0.77405 -0.75632 -0.73097 -0.70559 -0.67926 -0.67503 -0.64976 -0.64629 -0.64036 -0.61942 -0.59474 -0.56267 -0.55763 -0.54142 -0.50806 -0.50539 -0.49173 -0.47730 -0.47257 -0.46196 -0.45892 -0.44852 -0.44324 -0.43992 -0.42839 -0.42175 -0.41526 -0.41387 -0.40366 -0.40201 -0.39306 -0.38784 -0.38296 -0.38008 -0.37199 -0.36856 -0.36145 -0.33904 -0.31591 -0.30482 -0.30047 -0.29967 -0.29762 -0.29280 -0.28099 -0.27784 -0.25922 -0.03738 -0.02643 -0.02442 -0.01733 -0.00138 0.00630 0.00962 0.01759 0.02132 0.02413 0.02473 0.02987 0.03174 0.04266 0.04542 0.05008 0.05152 0.05498 0.05889 0.06356 0.06782 0.07101 0.07509 0.07643 0.08071 0.08605 0.08914 0.09184 0.09495 0.09593 0.10145 0.10483 0.10551 0.10801 0.11299 0.11367 0.11885 0.12348 0.12510 0.12865 0.13280 0.13637 0.13923 0.14236 0.14756 0.14963 0.15005 0.15359 0.15595 0.15676 0.15975 0.16169 0.16649 0.16865 0.17072 0.17347 0.17629 0.17851 0.18078 0.18570 0.19171 0.19241 0.19413 0.19848 0.20161 0.20565 0.20671 0.20893 0.21040 0.21535 0.21893 0.22013 0.22477 0.22715 0.22878 0.23133 0.23365 0.23679 0.24044 0.24259 0.24528 0.24867 0.25265 0.25870 0.26038 0.26200 0.26423 0.26783 0.26881 0.27491 0.28247 0.29126 0.29548 0.29935 0.30314 0.30892 0.31431 0.31912 0.32151 0.32574 0.32763 0.32866 0.33814 0.34062 0.34195 0.34729 0.34847 0.35547 0.35789 0.36328 0.37471 0.38098 0.38369 0.38599 0.39551 0.40369 0.40544 0.40734 0.41308 0.41969 0.42470 0.43714 0.44602 0.44858 0.45867 0.46245 0.47018 0.49206 0.49908 0.51484 0.52253 0.52708 0.53819 0.54241 0.54726 0.55068 0.55913 0.56734 0.56810 0.57307 0.57814 0.58938 0.59168 0.59780 0.60064 0.60751 0.61196 0.62205 0.62592 0.63003 0.63408 0.64124 0.64282 0.65295 0.65538 0.66414 0.66471 0.66598 0.66721 0.67643 0.68655 0.68851 0.69462 0.69758 0.71343 0.71738 0.72171 0.72707 0.73128 0.73278 0.73505 0.74668 0.74850 0.75609 0.76056 0.76296 0.77460 0.77920 0.78262 0.78692 0.79705 0.80329 0.80542 0.82311 0.83587 0.84124 0.84400 0.84879 0.85107 0.85581 0.86126 0.87066 0.87268 0.88656 0.89112 0.89805 0.90220 0.91239 0.91505 0.93537 0.95184 0.95719 0.96481 0.96819 0.98308 0.99175 0.99966 1.00637 1.01818 1.03775 1.04483 1.04514 1.05201 1.06733 1.07871 1.08757 1.09662 1.10359 1.11405 1.12442 1.13237 1.13379 1.14772 1.16493 1.17505 1.18466 1.19518 1.20008 1.21122 1.23882 1.25065 1.26276 1.26768 1.28045 1.28509 1.30023 1.30729 1.33534 1.34206 1.34441 1.38207 1.40301 1.40893 1.43257 1.44913 1.45039 1.45749 1.46125 1.46702 1.48021 1.48978 1.50022 1.51114 1.51522 1.51956 1.52194 1.53113 1.54200 1.55275 1.55900 1.56629 1.57175 1.58514 1.59627 1.59889 1.60615 1.60891 1.61233 1.62404 1.62670 1.62969 1.64037 1.65068 1.65689 1.66436 1.66689 1.67754 1.68135 1.70216 1.71470 1.72129 1.72869 1.73239 1.73757 1.74564 1.75321 1.75969 1.76428 1.76647 1.77868 1.78362 1.79451 1.80238 1.81602 1.83047 1.83683 1.83937 1.84140 1.84313 1.85579 1.86335 1.88460 1.90285 1.90904 1.92289 1.93016 1.94643 1.95492 1.96129 1.96587 1.98202 1.99567 2.00159 2.01474 2.04049 2.05061 2.07111 2.07548 2.07757 2.09053 2.09413 2.10634 2.11406 2.14468 2.16216 2.16803 2.17684 2.19242 2.20656 2.21656 2.22132 2.22785 2.25914 2.27454 2.28021 2.30108 2.30472 2.32210 2.32542 2.33939 2.34901 2.36084 2.38714 2.40565 2.42796 2.43464 2.43855 2.45325 2.46116 2.46782 2.47811 2.50188 2.51386 2.52283 2.53301 2.53366 2.54831 2.55992 2.56408 2.57609 2.58121 2.58931 2.59913 2.61557 2.61697 2.61987 2.62844 2.64400 2.66250 2.67020 2.68574 2.69722 2.70669 2.71056 2.72071 2.73514 2.73868 2.74963 2.76350 2.76592 2.78194 2.79779 2.80831 2.82141 2.83962 2.84720 2.85866 2.86705 2.87898 2.88855 2.90320 2.91006 2.91924 2.93750 2.94263 2.95836 2.97025 2.97882 3.02305 3.03158 3.03502 3.04714 3.08372 3.10636 3.12152 3.13293 3.14176 3.16133 3.16397 3.19508 3.22281 3.23724 3.24995 3.30999 3.32687 3.34288 3.35600 3.40930 3.42715 3.50555 3.54100 3.55219 3.56300 3.61670 3.66117 3.68216 3.69554 3.74091 3.74880 3.75460 3.77127 3.78372 3.78462 3.78732 3.79682 3.80882 3.82065 3.83121 3.86892 3.90082 3.92814 3.94157 3.97955 3.98809 4.01090 4.11287 4.11543 4.14420 4.17382 4.19403 4.24026 4.33255 4.46278 4.65335 4.80415 4.83991 4.87711 5.07282 5.19633 5.42430 5.49352 5.71216 5.87825 6.34560 6.44115 6.73387 11.55784 11.58985 11.61571 23.60944 23.77600 23.86349 23.89965 23.93055 23.94369 23.95514 23.96969 23.97852 23.98188 24.00309 24.06857 24.09460 24.18037 35.47036 35.52628 35.66995 49.99024 66.79902 141.32378 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 Si F O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.377670 -0.168078 -0.198158 0.155651 -0.175607 -0.129448 -0.875388 0.787213 -0.519190 -0.768603 -0.829982 -0.857737 0.861580 -0.781994 -0.786155 0.209197 0.039261 -0.097724 -0.523821 -0.037523 0.189705 0.158993 0.197956 0.148945 0.160888 0.156669 0.160666 0.159090 0.176563 0.187046 0.164157 0.177729 0.169116 0.291023 0.119947 0.144718 0.134857 0.138088 0.141537 0.141141 -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 Si F O N N N C C C C C C C C C C C C C C 1.377670 -0.168078 0.092865 0.155651 -0.175607 -0.129448 -0.526690 0.787213 -0.172289 -0.290379 -0.307282 -0.346736 0.861580 -0.662047 -0.641437 0.344055 0.177349 0.043813 -0.523821 0.103618 0.00000 5.59420870e-01 -4.51383498e-01 -9.23570272e-01 2.18153379e+02 -1.32739111e+01 2.04661298e+02 -6.77001736e+00 -3.88328746e+00 1.90256353e+02 -2.4321 0.0015 0.0018 0.0019 2.5488 5.8256 18.2600 35.0612 43.1902 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0926 35.0464 43.1862 51.3274 64.1599 75.3756 118.2367 140.5654 150.7570 156.0965 159.2295 174.2497 183.4804 192.8732 205.0372 211.9007 225.4487 241.7886 289.7395 315.0697 335.3728 358.9682 396.6279 408.5030 426.3146 476.0506 516.0223 526.3985 589.1777 614.0733 631.0106 649.4076 651.1267 662.9012 682.3090 690.3722 693.6415 694.4214 696.9359 715.0227 743.6592 780.5733 798.5741 829.7405 831.6310 837.0384 855.7210 858.3518 869.3807 873.7652 888.4450 902.8769 911.8932 960.3851 974.8873 985.7118 1019.8708 1030.3711 1032.3234 1047.6150 1097.6719 1132.0458 1167.7305 1170.4167 1183.1362 1186.5473 1231.7855 1246.5913 1251.7292 1283.4871 1290.5812 1294.6064 1303.6777 1311.3826 1324.4389 1330.8577 1345.3569 1365.5985 1380.9127 1422.5794 1435.4559 1450.2292 1450.9629 1454.0111 1458.4797 1465.0915 1468.5362 1471.0101 1474.4716 1484.8830 1536.1441 1538.6380 1633.7599 1646.3345 3012.4992 3014.2549 3019.6218 3022.3747 3056.1774 3069.1273 3082.9641 3085.0052 3085.9431 3091.6643 3106.6418 3113.2964 3128.0864 3164.6453 3193.3888 3198.7198 3210.1653 3247.9741 3252.2109 3631.5337 3.5392 7.3365 4.8124 4.7366 3.9633 4.3691 3.7123 1.4846 1.2358 2.7789 1.4292 2.2778 2.0026 3.3508 2.4774 2.8532 3.1253 3.1433 3.4955 5.7590 4.9855 4.0617 5.2263 2.6970 3.0176 3.0326 3.0063 3.6709 3.7262 2.0117 1.5476 4.2356 4.2385 3.6083 2.9956 2.1635 1.7245 1.9437 1.9550 2.1513 3.0748 1.6730 3.3524 1.4797 1.3405 6.0744 1.4517 1.7005 1.5945 1.8841 1.6975 1.4133 2.4045 1.3565 6.0816 1.3533 3.6569 2.7600 2.9394 2.7245 3.6724 1.3826 1.7978 1.4330 1.5826 1.7611 1.7234 2.9074 1.5699 2.4970 1.2523 1.2652 1.2277 3.3171 1.2982 8.2252 2.5041 1.4203 2.6164 1.3843 2.8310 1.0676 1.1166 1.0525 1.0602 1.0545 1.0597 2.4292 1.0642 1.2747 3.5747 2.6112 7.1763 5.9277 1.0493 1.0437 1.0364 1.0365 1.1008 1.0600 1.1002 1.0999 1.0999 1.0994 1.0988 1.0988 1.1061 1.0884 1.0896 1.0940 1.0933 1.0959 1.1014 1.0673 0.0007 0.0053 0.0053 0.0074 0.0096 0.0146 0.0306 0.0173 0.0165 0.0399 0.0213 0.0407 0.0397 0.0734 0.0614 0.0755 0.0936 0.1083 0.1729 0.3368 0.3304 0.3084 0.4844 0.2652 0.3231 0.4049 0.4717 0.5993 0.7621 0.4469 0.3631 1.0525 1.0587 0.9342 0.8217 0.6075 0.4889 0.5523 0.5595 0.6480 1.0019 0.6006 1.2596 0.6002 0.5462 2.5075 0.6263 0.7382 0.7100 0.8475 0.7895 0.6788 1.1781 0.7372 3.4054 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Gaussian 16 28-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H20FN3OSi)] 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 0 273.2532031999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/simeconazole/gas/CONF3/opt-b3 #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 simeconazole CONF3 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 28 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.2500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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1.094870 3.299488 5.058108 5.956923 5.015060 6.697229 5.867359 8.142166 6.634612 8.107556 4.336809 4.883874 6.238434 6.690673 3.134909 4.299846 3.593281 0.000000 2.491735 8.093019 3.128680 6.005157 5.902259 7.904516 3.326734 3.853189 5.075155 3.303131 1.093424 4.042929 4.717300 5.785904 4.901364 6.803313 6.062704 7.252104 6.896637 7.121250 3.201866 4.313457 4.931676 5.761656 3.615267 4.308087 3.144826 1.773334 0.000000 2.486361 6.605157 2.686001 5.531559 5.360670 7.149180 3.381527 3.409943 4.867795 4.036748 1.091642 3.305368 3.737652 4.884732 3.517114 5.666309 4.529014 6.626848 5.490513 6.406277 3.760631 4.336936 5.073966 5.578763 4.304811 4.902864 4.301108 1.777958 1.758820 0.000000 2.485241 5.828807 5.190793 7.163603 7.602514 8.746567 4.071096 4.806011 6.225141 3.241919 3.320049 1.094912 4.448593 4.604539 4.618319 4.918121 4.929849 7.909412 5.057724 8.520797 4.864711 4.208536 6.734726 6.328052 3.072322 3.537526 4.255123 3.158126 4.317208 3.645973 0.000000 2.508191 4.332884 4.079946 5.745417 6.152210 7.127952 3.422900 3.618772 5.040942 4.035266 3.292360 1.092286 2.888086 3.144362 2.903364 3.408342 3.183030 6.385350 3.405898 6.943794 4.418661 3.637853 5.733072 5.210767 4.278655 4.306964 4.909641 3.578008 4.301343 3.137176 1.769245 0.000000 2.503040 5.107137 4.875225 6.188821 6.898789 7.753559 3.294314 4.033410 5.209145 3.306106 4.044689 1.094088 3.558451 3.280480 4.150955 3.668639 4.469363 6.775905 4.235025 7.760105 4.234101 3.024583 5.838957 5.059350 3.614697 3.147577 4.311872 4.313592 4.905652 4.297985 1.767694 1.764589 0.000000 4.226702 6.451325 0.972747 2.488099 2.001936 4.076338 3.203026 1.963453 2.436168 5.779990 3.999964 5.175685 2.774136 4.075482 2.916655 5.125639 4.254727 3.700303 5.169389 3.187550 3.357674 4.054594 2.610121 3.488503 6.564774 6.278156 5.777812 5.038702 3.935616 3.415608 6.051792 4.799057 5.682898 0.000000 4.100500 4.488614 4.138686 3.633320 4.751163 4.955008 2.967821 2.755058 2.955876 5.210868 5.531924 3.855037 2.160331 1.084389 3.390630 2.131946 3.866956 3.811928 3.362896 5.366699 3.844458 2.353268 3.888668 2.378181 6.049753 4.906486 5.761907 6.335474 6.042677 5.426166 4.909372 3.733183 3.358930 4.516626 0.000000 4.116867 4.502658 2.385305 3.770544 3.515880 4.707726 3.855291 2.739232 3.842967 5.994818 3.885058 4.166913 2.142605 3.382080 1.081487 3.869725 2.145637 4.469388 3.370595 4.122709 4.566702 4.538110 4.518567 4.553347 6.536704 6.482798 6.392122 4.643929 4.414534 2.970752 4.926018 3.360246 4.772531 2.415224 4.287273 0.000000 5.673859 2.589393 5.864408 5.264676 6.179393 5.755661 5.125518 4.716687 5.096878 6.911370 6.936326 4.606150 3.422851 2.167409 3.870822 1.082705 3.395419 4.978739 2.141153 6.383550 6.136763 4.629922 6.144416 4.641509 7.504074 6.601046 7.688000 7.532761 7.696521 6.633444 5.430809 4.127681 4.028596 6.121350 2.478064 4.952181 0.000000 5.696764 2.591951 4.806402 5.366645 5.299145 5.545896 5.695068 4.717516 5.665057 7.529958 5.726727 4.875884 3.417339 3.865343 2.168052 3.395756 1.082767 5.499767 2.138471 5.387152 6.624306 6.046564 6.570757 6.055285 7.911980 7.851005 8.182557 6.194633 6.514817 4.854253 5.451843 3.799258 5.266945 4.801437 4.949395 2.496377 4.274076 0.000000 6.686659 5.812303 4.847908 2.135690 3.234657 2.147947 5.028789 3.948774 2.882504 7.941659 7.570428 6.898246 3.757379 3.535334 4.526122 4.157412 5.034276 1.078872 4.853220 3.152239 5.440490 4.828499 3.653801 2.557247 8.908077 7.796526 8.159976 8.575378 7.771382 7.175235 7.985597 6.515839 6.666352 4.515762 3.435890 5.101303 4.513851 5.879501 0.000000 7.748629 7.108290 4.647910 3.138613 2.103711 2.151060 6.486518 4.987679 4.475049 9.355746 7.605154 8.263231 5.035551 5.853915 4.806641 6.402931 5.452915 3.137661 6.203280 1.079109 6.695362 6.990692 4.788994 5.198943 10.181900 9.691476 9.392815 8.573908 7.594450 6.827200 9.200589 7.610306 8.579410 3.715647 6.362227 4.526518 7.226144 5.685442 4.165353 0.000000 C14H20FN3OSi 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 0 273.2532031999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;4;5;6;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nSi0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.077,-.4194,.0093;-1.3342,4.3889,.1828;.2665,-1.6786,1.0904;-2.2215,-1.6792,-.5154;-2.5213,-2.0852,.7477;-4.2927,-1.0346,-.1791;1.5622,-1.2177,-.8447;.1778,-1.0626,-.1912;-.8713,-1.8364,-1.039;4.5723,-1.0297,-.9726;3.2301,-.9553,1.805;3.001,1.4626,-.1046;-.2421,.4101,-.0853;-.3626,1.201,-1.2343;-.505,.9943,1.1538;-.7298,2.5406,-1.1555;-.8739,2.3354,1.2548;-3.2892,-1.0447,-1.0404;-.9788,3.0837,.0956;-3.7729,-1.6763,.8981;1.7708,-2.2908,-.9307;1.5337,-.8226,-1.8668;-.6121,-2.8966,-1.0324;-.8804,-1.4796,-2.0686;5.4997,-.6107,-.5697;4.5079,-.737,-2.0255;4.6572,-2.1202,-.9331;4.1398,-.5438,2.2542;3.2696,-2.0449,1.888;2.3682,-.6185,2.3842;3.9354,1.899,.263;2.1807,1.8738,.488;2.8622,1.795,-1.1377;-.6313,-1.9104,1.3842;-.1543,.7804,-2.2118;-.4027,.3996,2.0513;-.819,3.1614,-2.0382;-1.0759,2.798,2.2127;-3.2877,-.6176,-2.0311;-4.322,-1.8523,1.8102; 0.3870107 0.2528461 0.1808484 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= 568 RedAO= T EigKep= 1.16D-06 NBF= 568 NBsUse= 567 1.00D-06 EigRej= 7.93D-07 NBFU= 567 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= 586 586 586 586 586 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1174.69182385695 -1174.69182386 1 1.170527325954e+03 -6.293966779160e+03 2.179087352566e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830447675 LenY= 2830101343 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. PT601.900S 2021-07-28T20:05:12.000 -66.08054 -24.69541 -19.12575 -14.41971 -14.35822 -14.32018 -10.26999 -10.26075 -10.25581 -10.24172 -10.23599 -10.19946 -10.19737 -10.19635 -10.19373 -10.19247 -10.16583 -10.14585 -10.14224 -10.13787 -5.25342 -3.61187 -3.61140 -3.61111 -1.23393 -1.10220 -1.03831 -0.92519 -0.88393 -0.86416 -0.80524 -0.77405 -0.75632 -0.73097 -0.70559 -0.67926 -0.67503 -0.64976 -0.64629 -0.64036 -0.61942 -0.59474 -0.56267 -0.55763 -0.54142 -0.50806 -0.50539 -0.49173 -0.47730 -0.47257 -0.46196 -0.45892 -0.44852 -0.44324 -0.43992 -0.42839 -0.42175 -0.41526 -0.41387 -0.40366 -0.40201 -0.39306 -0.38784 -0.38296 -0.38008 -0.37199 -0.36856 -0.36145 -0.33904 -0.31591 -0.30482 -0.30047 -0.29967 -0.29762 -0.29280 -0.28099 -0.27784 -0.25922 -0.03738 -0.02643 -0.02442 -0.01733 -0.00138 0.00630 0.00962 0.01759 0.02132 0.02413 0.02473 0.02987 0.03174 0.04266 0.04542 0.05008 0.05152 0.05498 0.05889 0.06356 0.06782 0.07101 0.07509 0.07643 0.08071 0.08605 0.08914 0.09184 0.09495 0.09593 0.10145 0.10483 0.10551 0.10801 0.11299 0.11367 0.11885 0.12348 0.12510 0.12865 0.13280 0.13637 0.13923 0.14236 0.14756 0.14963 0.15005 0.15359 0.15595 0.15676 0.15975 0.16169 0.16649 0.16865 0.17072 0.17347 0.17629 0.17851 0.18078 0.18570 0.19171 0.19241 0.19413 0.19848 0.20161 0.20565 0.20671 0.20893 0.21040 0.21535 0.21893 0.22013 0.22477 0.22715 0.22878 0.23133 0.23365 0.23679 0.24044 0.24259 0.24528 0.24867 0.25265 0.25870 0.26038 0.26200 0.26423 0.26783 0.26881 0.27491 0.28247 0.29126 0.29548 0.29935 0.30314 0.30892 0.31431 0.31912 0.32151 0.32574 0.32763 0.32866 0.33814 0.34062 0.34195 0.34729 0.34847 0.35547 0.35789 0.36328 0.37471 0.38098 0.38369 0.38599 0.39551 0.40369 0.40544 0.40734 0.41308 0.41969 0.42470 0.43714 0.44602 0.44858 0.45867 0.46245 0.47018 0.49206 0.49908 0.51484 0.52253 0.52708 0.53819 0.54241 0.54726 0.55068 0.55913 0.56734 0.56810 0.57307 0.57814 0.58938 0.59168 0.59780 0.60064 0.60751 0.61196 0.62205 0.62592 0.63003 0.63408 0.64124 0.64282 0.65295 0.65538 0.66414 0.66471 0.66598 0.66721 0.67643 0.68655 0.68851 0.69462 0.69758 0.71343 0.71738 0.72171 0.72707 0.73128 0.73278 0.73505 0.74668 0.74850 0.75609 0.76056 0.76296 0.77460 0.77920 0.78262 0.78692 0.79705 0.80329 0.80542 0.82311 0.83587 0.84124 0.84400 0.84879 0.85107 0.85581 0.86126 0.87066 0.87268 0.88656 0.89112 0.89805 0.90220 0.91239 0.91505 0.93537 0.95184 0.95719 0.96481 0.96819 0.98308 0.99175 0.99966 1.00637 1.01818 1.03775 1.04483 1.04514 1.05201 1.06733 1.07871 1.08757 1.09662 1.10359 1.11405 1.12442 1.13237 1.13379 1.14772 1.16493 1.17505 1.18466 1.19518 1.20008 1.21122 1.23882 1.25065 1.26276 1.26768 1.28045 1.28509 1.30023 1.30729 1.33534 1.34206 1.34441 1.38207 1.40301 1.40893 1.43257 1.44913 1.45039 1.45749 1.46125 1.46702 1.48021 1.48978 1.50022 1.51114 1.51522 1.51956 1.52194 1.53113 1.54200 1.55275 1.55900 1.56629 1.57175 1.58514 1.59627 1.59889 1.60615 1.60891 1.61233 1.62404 1.62670 1.62969 1.64037 1.65068 1.65689 1.66436 1.66689 1.67754 1.68135 1.70216 1.71470 1.72129 1.72869 1.73239 1.73757 1.74564 1.75321 1.75969 1.76428 1.76647 1.77868 1.78362 1.79451 1.80238 1.81602 1.83047 1.83683 1.83937 1.84140 1.84313 1.85579 1.86335 1.88460 1.90285 1.90904 1.92289 1.93016 1.94643 1.95492 1.96129 1.96587 1.98202 1.99567 2.00159 2.01474 2.04049 2.05061 2.07111 2.07548 2.07757 2.09053 2.09413 2.10634 2.11406 2.14468 2.16216 2.16803 2.17684 2.19242 2.20656 2.21656 2.22132 2.22785 2.25914 2.27454 2.28021 2.30108 2.30472 2.32210 2.32542 2.33939 2.34901 2.36084 2.38714 2.40565 2.42796 2.43464 2.43855 2.45325 2.46116 2.46782 2.47811 2.50188 2.51386 2.52283 2.53301 2.53366 2.54831 2.55992 2.56408 2.57609 2.58121 2.58931 2.59913 2.61557 2.61697 2.61987 2.62844 2.64400 2.66250 2.67020 2.68574 2.69722 2.70669 2.71056 2.72071 2.73514 2.73868 2.74963 2.76350 2.76592 2.78194 2.79779 2.80831 2.82141 2.83962 2.84720 2.85866 2.86705 2.87898 2.88855 2.90320 2.91006 2.91924 2.93750 2.94263 2.95836 2.97025 2.97882 3.02305 3.03158 3.03502 3.04714 3.08372 3.10636 3.12152 3.13293 3.14176 3.16133 3.16397 3.19508 3.22281 3.23724 3.24995 3.30999 3.32687 3.34288 3.35600 3.40930 3.42715 3.50555 3.54100 3.55219 3.56300 3.61670 3.66117 3.68216 3.69554 3.74091 3.74880 3.75460 3.77127 3.78372 3.78462 3.78732 3.79682 3.80882 3.82065 3.83121 3.86892 3.90082 3.92814 3.94157 3.97955 3.98809 4.01090 4.11287 4.11543 4.14420 4.17382 4.19403 4.24026 4.33255 4.46278 4.65335 4.80415 4.83991 4.87711 5.07282 5.19633 5.42430 5.49352 5.71216 5.87825 6.34560 6.44115 6.73387 11.55784 11.58985 11.61571 23.60944 23.77600 23.86349 23.89965 23.93055 23.94369 23.95514 23.96969 23.97852 23.98188 24.00309 24.06857 24.09460 24.18037 35.47036 35.52628 35.66995 49.99024 66.79902 141.32378 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 Si F O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.377670 -0.168078 -0.198158 0.155651 -0.175607 -0.129448 -0.875388 0.787213 -0.519190 -0.768603 -0.829982 -0.857737 0.861580 -0.781994 -0.786155 0.209197 0.039261 -0.097724 -0.523821 -0.037523 0.189705 0.158993 0.197956 0.148945 0.160888 0.156669 0.160666 0.159090 0.176563 0.187046 0.164157 0.177729 0.169116 0.291023 0.119947 0.144718 0.134857 0.138088 0.141537 0.141141 -0.00000 1.4219 -1.1473 -2.3475 2.9747 -142.7888 -137.7630 -117.4511 2.7443 -1.4268 2.7777 -10.1211 -5.0954 15.2165 2.7443 -1.4268 2.7777 59.1502 -30.8318 -3.4692 5.6546 5.4684 20.8717 -34.1159 15.3025 -8.9625 5.8373 -5417.0708 -2856.9307 -851.6481 -3.0165 -46.7916 10.5204 -0.2454 -16.7448 -0.3281 -1294.2475 -923.8866 -547.6887 -35.7117 -4.6735 12.2988 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-321 PAULAPLA 2021-07-28T00:00:00.000 0 Wavefunction simeconazole CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1174.6918239 RMSD=3.135e-09 Dipole=-0.5848309,0.1898107,-0.9958036 Quadrupole=-8.2965242,-3.3178401,11.6143643,1.2423864,0.1285696,0.325737 PG=C01 [X(C14H20F1N3O1Si1)] 0 -3.1886579017 -0.2189188398 -0.1386843381 0 2.1034051893 -3.9049393236 0.8692730444 0 -0.7687116274 1.7474697971 0.8256790893 0 1.7562357681 2.0570176009 -0.6901767784 0 1.8900993468 2.6879232552 0.507445956 0 3.8922650593 1.9215604841 -0.2028019041 0 -1.8237546612 0.7583919111 -1.0569905807 0 -0.4785121971 0.9937912882 -0.3479704325 0 0.4362364376 1.8487971925 -1.2699649361 0 -4.7169026494 -0.0830339341 -1.2426523284 0 -3.5556631283 0.5146600503 1.5532193186 0 -2.7184089264 -2.0387193293 0.0283790612 0 0.2298505641 -0.3264945877 -0.0140201085 0 0.5792923398 -1.2243438261 -1.0298329672 0 0.5338051284 -0.6645014091 1.3047748626 0 1.2102987221 -2.4308892592 -0.7438767986 0 1.1654653305 -1.8689456406 1.613021666 0 2.9613318882 1.5984988236 -1.0847541913 0 1.4914911513 -2.7303410575 0.5803580366 0 3.1879628092 2.5801077369 0.7525606774 0 -2.2443616578 1.7398920203 -1.3062826948 0 -1.6534902315 0.2411724773 -2.0083660848 0 -0.0365321238 2.8199687257 -1.4272407147 0 0.5801006167 1.3636255838 -2.2350476889 0 -5.5598090886 -0.6304244975 -0.8092727332 0 -4.5309480231 -0.4977358156 -2.2385984186 0 -5.0277300624 0.9590211346 -1.3668806681 0 -4.3856620397 -0.0153948087 2.0316379203 0 -3.8245480391 1.5714976715 1.473393571 0 -2.6787070246 0.4525536574 2.2003461679 0 -3.5625261001 -2.6093377609 0.429244727 0 -1.867515176 -2.1796716787 0.6986035076 0 -2.452849937 -2.4731800154 -0.9399961448 0 0.0427125045 2.2037609997 1.1078610024 0 0.3469651296 -0.9969367326 -2.0643419439 0 0.2576573872 0.012854753 2.1013578498 0 1.478271704 -3.1340358693 -1.5223525218 0 1.4015501797 -2.1411211803 2.6340838069 0 3.1070540851 1.0483693907 -2.0013169844 0 3.6336694727 2.9932843482 1.6442481948 Gaussian 16 28-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H20FN3OSi)] 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 0 273.2532031999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;4;5;6;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nSi0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1887,-.2189,-.1387;2.1034,-3.9049,.8693;-.7687,1.7475,.8257;1.7562,2.057,-.6902;1.8901,2.6879,.5074;3.8923,1.9216,-.2028;-1.8238,.7584,-1.057;-.4785,.9938,-.348;.4362,1.8488,-1.27;-4.7169,-.083,-1.2427;-3.5557,.5147,1.5532;-2.7184,-2.0387,.0284;.2299,-.3265,-.014;.5793,-1.2243,-1.0298;.5338,-.6645,1.3048;1.2103,-2.4309,-.7439;1.1655,-1.8689,1.613;2.9613,1.5985,-1.0848;1.4915,-2.7303,.5804;3.188,2.5801,.7526;-2.2444,1.7399,-1.3063;-1.6535,.2412,-2.0084;-.0365,2.82,-1.4272;.5801,1.3636,-2.235;-5.5598,-.6304,-.8093;-4.5309,-.4977,-2.2386;-5.0277,.959,-1.3669;-4.3857,-.0154,2.0316;-3.8245,1.5715,1.4734;-2.6787,.4526,2.2003;-3.5625,-2.6093,.4292;-1.8675,-2.1797,.6986;-2.4529,-2.4732,-.94;.0427,2.2038,1.1079;.347,-.9969,-2.0643;.2577,.0129,2.1014;1.4783,-3.134,-1.5224;1.4016,-2.1411,2.6341;3.1071,1.0484,-2.0013;3.6337,2.9933,1.6442; oldchk=/home/paulapla/almacen/ADAMA/censo_results/simeconazole/gas/CONF3/opt-b3 #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 simeconazole CONF3 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 28 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.2500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 588 A 568 A 568 894 588 78 78 1769.7052131777 40 40 40 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 -0.0449363943 0.000000 6.527531 0.000000 3.263866 6.340401 0.000000 5.471380 6.172304 2.961249 0.000000 5.887359 6.606229 2.838133 1.360243 0.000000 7.397650 6.188495 4.776273 2.195109 2.258413 0.000000 1.913474 6.393726 2.373992 3.825874 4.468027 5.895378 0.000000 2.976467 5.669704 1.424675 2.498330 3.035151 4.470517 1.538766 0.000000 4.323784 6.360918 2.419482 1.456677 2.444798 3.617771 2.518313 1.554951 0.000000 1.890170 8.098382 4.818397 6.840071 7.375196 8.900419 3.018737 4.463627 5.503413 0.000000 1.880258 7.212884 3.133087 5.968916 5.955925 7.780399 3.141991 3.648691 5.068092 3.085873 0.000000 1.886987 5.238298 4.332694 6.108505 6.618837 7.709622 3.130857 3.788786 5.172066 3.071515 3.089641 0.000000 3.422472 4.134692 2.450214 2.910012 3.480671 4.301473 2.545989 1.535075 2.520295 5.102860 4.182570 3.409655 0.000000 4.000309 3.621480 3.753893 3.502555 4.403098 4.642896 3.115544 2.550296 3.085826 5.421952 5.176307 3.557788 1.400042 0.000000 4.017319 3.626809 2.782748 3.588988 3.703244 4.498862 3.627761 2.550743 3.599371 5.864932 4.263320 3.754272 1.394940 2.401226 0.000000 4.960836 2.360660 4.882486 4.521309 5.313208 5.140965 4.413053 3.838914 4.380828 6.394757 6.055353 4.023049 2.433608 1.391291 2.788323 0.000000 4.974882 2.361814 4.176052 4.589871 4.744728 5.010049 4.792422 3.839715 4.760777 6.778393 5.289065 4.198142 2.429361 2.782767 1.394524 2.423378 0.000000 6.482317 5.902719 4.193468 1.348402 2.206691 1.322439 4.858354 3.569461 2.544221 7.861792 7.113708 6.835779 3.508997 3.693991 4.089487 4.406618 4.746188 0.000000 5.359856 1.355578 5.021901 4.960156 5.433396 5.293132 5.083603 4.314148 5.050323 6.991120 6.078672 4.301893 2.779119 2.385969 2.389484 1.386484 1.383723 4.865376 0.000000 7.020695 6.576148 4.043996 2.098799 1.325200 1.357366 5.631202 4.143743 3.492481 8.576718 7.098142 7.532810 4.217394 4.945295 4.228118 5.591115 4.962355 2.095386 5.577503 0.000000 2.468182 7.449848 2.592848 4.060164 4.613257 6.237697 1.096540 2.143188 2.683055 3.072551 3.376012 4.035337 3.472985 4.103187 4.507432 5.444850 5.759598 5.212323 6.123642 5.869834 0.000000 2.462546 6.291686 3.329201 4.081807 4.987276 6.069528 1.096185 2.168853 2.738001 3.174259 4.046968 3.237327 2.801184 2.844395 4.072028 4.115839 5.051095 4.898161 5.042052 6.044254 1.757330 0.000000 4.564111 7.421435 2.600382 2.083117 2.733561 4.212106 2.753425 2.166817 1.091522 5.510659 5.155761 5.737433 3.459535 4.110187 4.464384 5.439952 5.716110 3.255223 6.096823 3.899543 2.460835 3.098782 0.000000 4.593770 6.301987 3.366702 2.061726 3.315288 3.925780 2.744567 2.195108 1.089712 5.579957 5.672411 5.251592 2.812853 2.854843 4.079925 4.125419 5.059625 2.654921 5.051505 4.148081 2.996960 2.510023 1.775873 0.000000 2.498276 8.500872 5.593037 7.794937 8.261133 9.809288 3.993529 5.354480 6.504717 1.094507 3.302906 3.280017 5.851919 6.171706 6.449999 7.005734 7.254706 8.812141 7.487427 9.448299 4.105802 4.178138 6.541688 6.611169 0.000000 2.507812 8.079761 5.346510 6.960823 7.675873 8.997110 3.209821 4.713954 5.578296 1.094744 4.044009 3.286201 5.257687 5.301286 6.183448 6.239647 7.011727 7.865101 7.014329 8.831859 3.332367 2.979724 5.644930 5.439439 1.766107 0.000000 2.505633 8.916927 4.854710 6.905485 7.372826 9.046982 3.225173 4.662056 5.536788 1.094498 3.300215 4.033133 5.578973 6.026557 6.379988 7.126895 7.431883 8.019578 7.739727 8.638146 2.891465 3.508889 5.327178 5.689041 1.766458 1.768849 0.000000 2.486873 7.654256 4.200519 7.030368 7.001162 8.790256 4.086776 4.684743 6.134044 3.291697 1.094870 3.299488 5.058108 5.956923 5.015060 6.697229 5.867359 8.142166 6.634612 8.107556 4.336809 4.883874 6.238434 6.690673 3.134909 4.299846 3.593281 0.000000 2.491735 8.093019 3.128680 6.005157 5.902259 7.904516 3.326734 3.853189 5.075155 3.303131 1.093424 4.042929 4.717300 5.785904 4.901364 6.803313 6.062704 7.252104 6.896637 7.121250 3.201866 4.313457 4.931676 5.761656 3.615267 4.308087 3.144826 1.773334 0.000000 2.486361 6.605157 2.686001 5.531559 5.360670 7.149180 3.381527 3.409943 4.867795 4.036748 1.091642 3.305368 3.737652 4.884732 3.517114 5.666309 4.529014 6.626848 5.490513 6.406277 3.760631 4.336936 5.073966 5.578763 4.304811 4.902864 4.301108 1.777958 1.758820 0.000000 2.485241 5.828807 5.190793 7.163603 7.602514 8.746567 4.071096 4.806011 6.225141 3.241919 3.320049 1.094912 4.448593 4.604539 4.618319 4.918121 4.929849 7.909412 5.057724 8.520797 4.864711 4.208536 6.734726 6.328052 3.072322 3.537526 4.255123 3.158126 4.317208 3.645973 0.000000 2.508191 4.332884 4.079946 5.745417 6.152210 7.127952 3.422900 3.618772 5.040942 4.035266 3.292360 1.092286 2.888086 3.144362 2.903364 3.408342 3.183030 6.385350 3.405898 6.943794 4.418661 3.637853 5.733072 5.210767 4.278655 4.306964 4.909641 3.578008 4.301343 3.137176 1.769245 0.000000 2.503040 5.107137 4.875225 6.188821 6.898789 7.753559 3.294314 4.033410 5.209145 3.306106 4.044689 1.094088 3.558451 3.280480 4.150955 3.668639 4.469363 6.775905 4.235025 7.760105 4.234101 3.024583 5.838957 5.059350 3.614697 3.147577 4.311872 4.313592 4.905652 4.297985 1.767694 1.764589 0.000000 4.226702 6.451325 0.972747 2.488099 2.001936 4.076338 3.203026 1.963453 2.436168 5.779990 3.999964 5.175685 2.774136 4.075482 2.916655 5.125639 4.254727 3.700303 5.169389 3.187550 3.357674 4.054594 2.610121 3.488503 6.564774 6.278156 5.777812 5.038702 3.935616 3.415608 6.051792 4.799057 5.682898 0.000000 4.100500 4.488614 4.138686 3.633320 4.751163 4.955008 2.967821 2.755058 2.955876 5.210868 5.531924 3.855037 2.160331 1.084389 3.390630 2.131946 3.866956 3.811928 3.362896 5.366699 3.844458 2.353268 3.888668 2.378181 6.049753 4.906486 5.761907 6.335474 6.042677 5.426166 4.909372 3.733183 3.358930 4.516626 0.000000 4.116867 4.502658 2.385305 3.770544 3.515880 4.707726 3.855291 2.739232 3.842967 5.994818 3.885058 4.166913 2.142605 3.382080 1.081487 3.869725 2.145637 4.469388 3.370595 4.122709 4.566702 4.538110 4.518567 4.553347 6.536704 6.482798 6.392122 4.643929 4.414534 2.970752 4.926018 3.360246 4.772531 2.415224 4.287273 0.000000 5.673859 2.589393 5.864408 5.264676 6.179393 5.755661 5.125518 4.716687 5.096878 6.911370 6.936326 4.606150 3.422851 2.167409 3.870822 1.082705 3.395419 4.978739 2.141153 6.383550 6.136763 4.629922 6.144416 4.641509 7.504074 6.601046 7.688000 7.532761 7.696521 6.633444 5.430809 4.127681 4.028596 6.121350 2.478064 4.952181 0.000000 5.696764 2.591951 4.806402 5.366645 5.299145 5.545896 5.695068 4.717516 5.665057 7.529958 5.726727 4.875884 3.417339 3.865343 2.168052 3.395756 1.082767 5.499767 2.138471 5.387152 6.624306 6.046564 6.570757 6.055285 7.911980 7.851005 8.182557 6.194633 6.514817 4.854253 5.451843 3.799258 5.266945 4.801437 4.949395 2.496377 4.274076 0.000000 6.686659 5.812303 4.847908 2.135690 3.234657 2.147947 5.028789 3.948774 2.882504 7.941659 7.570428 6.898246 3.757379 3.535334 4.526122 4.157412 5.034276 1.078872 4.853220 3.152239 5.440490 4.828499 3.653801 2.557247 8.908077 7.796526 8.159976 8.575378 7.771382 7.175235 7.985597 6.515839 6.666352 4.515762 3.435890 5.101303 4.513851 5.879501 0.000000 7.748629 7.108290 4.647910 3.138613 2.103711 2.151060 6.486518 4.987679 4.475049 9.355746 7.605154 8.263231 5.035551 5.853915 4.806641 6.402931 5.452915 3.137661 6.203280 1.079109 6.695362 6.990692 4.788994 5.198943 10.181900 9.691476 9.392815 8.573908 7.594450 6.827200 9.200589 7.610306 8.579410 3.715647 6.362227 4.526518 7.226144 5.685442 4.165353 0.000000 C14H20FN3OSi 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 0 273.2532031999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;4;5;6;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nSi0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.077,-.4194,.0093;-1.3342,4.3889,.1828;.2665,-1.6786,1.0904;-2.2215,-1.6792,-.5154;-2.5213,-2.0852,.7477;-4.2927,-1.0346,-.1791;1.5622,-1.2177,-.8447;.1778,-1.0626,-.1912;-.8713,-1.8364,-1.039;4.5723,-1.0297,-.9726;3.2301,-.9553,1.805;3.001,1.4626,-.1046;-.2421,.4101,-.0853;-.3626,1.201,-1.2343;-.505,.9943,1.1538;-.7298,2.5406,-1.1555;-.8739,2.3354,1.2548;-3.2892,-1.0447,-1.0404;-.9788,3.0837,.0956;-3.7729,-1.6763,.8981;1.7708,-2.2908,-.9307;1.5337,-.8226,-1.8668;-.6121,-2.8966,-1.0324;-.8804,-1.4796,-2.0686;5.4997,-.6107,-.5697;4.5079,-.737,-2.0255;4.6572,-2.1202,-.9331;4.1398,-.5438,2.2542;3.2696,-2.0449,1.888;2.3682,-.6185,2.3842;3.9354,1.899,.263;2.1807,1.8738,.488;2.8622,1.795,-1.1377;-.6313,-1.9104,1.3842;-.1543,.7804,-2.2118;-.4027,.3996,2.0513;-.819,3.1614,-2.0382;-1.0759,2.798,2.2127;-3.2877,-.6176,-2.0311;-4.322,-1.8523,1.8102; 0.3870107 0.2528461 0.1808484 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= 568 RedAO= T EigKep= 1.16D-06 NBF= 568 NBsUse= 567 1.00D-06 EigRej= 7.93D-07 NBFU= 567 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= 586 586 586 586 586 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1174.69182385695 -1174.69182386 1 1.170527325954e+03 -6.293966779160e+03 2.179087352566e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830447675 LenY= 2830101343 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 5.1924 238.78 0.0102 0.000 77 80 -0.26045 77 81 0.18973 78 79 0.59513 -1174.50100695 2 Singlet-A 5.6909 217.86 0.0079 0.000 78 80 0.45222 78 81 0.53401 3 Singlet-A 5.8389 212.34 0.0173 0.000 76 79 0.45327 77 79 -0.14952 78 79 0.14660 78 80 -0.34259 78 81 0.32876 4 Singlet-A 5.8609 211.54 0.0037 0.000 75 79 0.11171 76 79 0.46127 77 79 0.41412 78 80 0.21908 78 81 -0.19390 5 Singlet-A 5.9075 209.87 0.0046 0.000 78 80 0.10400 78 82 0.68050 6 Singlet-A 6.0792 203.95 0.0052 0.000 73 80 -0.10572 73 81 -0.12867 74 80 0.39779 74 81 0.48261 74 82 -0.18585 7 Singlet-A 6.1426 201.84 0.0086 0.000 75 79 0.18423 75 80 0.12712 76 80 0.52733 76 81 -0.26980 77 79 -0.15620 77 80 0.21372 77 81 -0.11648 8 Singlet-A 6.1921 200.23 0.0097 0.000 71 79 0.10549 75 79 0.62275 76 80 -0.10166 76 81 0.17091 77 79 -0.13606 77 80 -0.12230 9 Singlet-A 6.2370 198.79 0.0043 0.000 76 80 -0.10613 77 80 0.44852 77 81 0.51273 10 Singlet-A 6.2778 197.50 0.0461 0.000 75 80 0.14376 75 81 0.16423 76 80 0.32385 76 81 0.54361 PT35176.500S 2021-07-28T20:41:56.000 -66.08054 -24.69541 -19.12575 -14.41971 -14.35822 -14.32018 -10.26999 -10.26075 -10.25581 -10.24172 -10.23599 -10.19946 -10.19737 -10.19635 -10.19373 -10.19247 -10.16583 -10.14585 -10.14224 -10.13787 -5.25342 -3.61187 -3.61140 -3.61111 -1.23393 -1.10220 -1.03831 -0.92519 -0.88393 -0.86416 -0.80524 -0.77405 -0.75632 -0.73097 -0.70559 -0.67926 -0.67503 -0.64976 -0.64629 -0.64036 -0.61942 -0.59474 -0.56267 -0.55763 -0.54142 -0.50806 -0.50539 -0.49173 -0.47730 -0.47257 -0.46196 -0.45892 -0.44852 -0.44324 -0.43992 -0.42839 -0.42175 -0.41526 -0.41387 -0.40366 -0.40201 -0.39306 -0.38784 -0.38296 -0.38008 -0.37199 -0.36856 -0.36145 -0.33904 -0.31591 -0.30482 -0.30047 -0.29967 -0.29762 -0.29280 -0.28099 -0.27784 -0.25922 -0.03738 -0.02643 -0.02442 -0.01733 -0.00138 0.00630 0.00962 0.01759 0.02132 0.02413 0.02473 0.02987 0.03174 0.04266 0.04542 0.05008 0.05152 0.05498 0.05889 0.06356 0.06782 0.07101 0.07509 0.07643 0.08071 0.08605 0.08914 0.09184 0.09495 0.09593 0.10145 0.10483 0.10551 0.10801 0.11299 0.11367 0.11885 0.12348 0.12510 0.12865 0.13280 0.13637 0.13923 0.14236 0.14756 0.14963 0.15005 0.15359 0.15595 0.15676 0.15975 0.16169 0.16649 0.16865 0.17072 0.17347 0.17629 0.17851 0.18078 0.18570 0.19171 0.19241 0.19413 0.19848 0.20161 0.20565 0.20671 0.20893 0.21040 0.21535 0.21893 0.22013 0.22477 0.22715 0.22878 0.23133 0.23365 0.23679 0.24044 0.24259 0.24528 0.24867 0.25265 0.25870 0.26038 0.26200 0.26423 0.26783 0.26881 0.27491 0.28247 0.29126 0.29548 0.29935 0.30314 0.30892 0.31431 0.31912 0.32151 0.32574 0.32763 0.32866 0.33814 0.34062 0.34195 0.34729 0.34847 0.35547 0.35789 0.36328 0.37471 0.38098 0.38369 0.38599 0.39551 0.40369 0.40544 0.40734 0.41308 0.41969 0.42470 0.43714 0.44602 0.44858 0.45867 0.46245 0.47018 0.49206 0.49908 0.51484 0.52253 0.52708 0.53819 0.54241 0.54726 0.55068 0.55913 0.56734 0.56810 0.57307 0.57814 0.58938 0.59168 0.59780 0.60064 0.60751 0.61196 0.62205 0.62592 0.63003 0.63408 0.64124 0.64282 0.65295 0.65538 0.66414 0.66471 0.66598 0.66721 0.67643 0.68655 0.68851 0.69462 0.69758 0.71343 0.71738 0.72171 0.72707 0.73128 0.73278 0.73505 0.74668 0.74850 0.75609 0.76056 0.76296 0.77460 0.77920 0.78262 0.78692 0.79705 0.80329 0.80542 0.82311 0.83587 0.84124 0.84400 0.84879 0.85107 0.85581 0.86126 0.87066 0.87268 0.88656 0.89112 0.89805 0.90220 0.91239 0.91505 0.93537 0.95184 0.95719 0.96481 0.96819 0.98308 0.99175 0.99966 1.00637 1.01818 1.03775 1.04483 1.04514 1.05201 1.06733 1.07871 1.08757 1.09662 1.10359 1.11405 1.12442 1.13237 1.13379 1.14772 1.16493 1.17505 1.18466 1.19518 1.20008 1.21122 1.23882 1.25065 1.26276 1.26768 1.28045 1.28509 1.30023 1.30729 1.33534 1.34206 1.34441 1.38207 1.40301 1.40893 1.43257 1.44913 1.45039 1.45749 1.46125 1.46702 1.48021 1.48978 1.50022 1.51114 1.51522 1.51956 1.52194 1.53113 1.54200 1.55275 1.55900 1.56629 1.57175 1.58514 1.59627 1.59889 1.60615 1.60891 1.61233 1.62404 1.62670 1.62969 1.64037 1.65068 1.65689 1.66436 1.66689 1.67754 1.68135 1.70216 1.71470 1.72129 1.72869 1.73239 1.73757 1.74564 1.75321 1.75969 1.76428 1.76647 1.77868 1.78362 1.79451 1.80238 1.81602 1.83047 1.83683 1.83937 1.84140 1.84313 1.85579 1.86335 1.88460 1.90285 1.90904 1.92289 1.93016 1.94643 1.95492 1.96129 1.96587 1.98202 1.99567 2.00159 2.01474 2.04049 2.05061 2.07111 2.07548 2.07757 2.09053 2.09413 2.10634 2.11406 2.14468 2.16216 2.16803 2.17684 2.19242 2.20656 2.21656 2.22132 2.22785 2.25914 2.27454 2.28021 2.30108 2.30472 2.32210 2.32542 2.33939 2.34901 2.36084 2.38714 2.40565 2.42796 2.43464 2.43855 2.45325 2.46116 2.46782 2.47811 2.50188 2.51386 2.52283 2.53301 2.53366 2.54831 2.55992 2.56408 2.57609 2.58121 2.58931 2.59913 2.61557 2.61697 2.61987 2.62844 2.64400 2.66250 2.67020 2.68574 2.69722 2.70669 2.71056 2.72071 2.73514 2.73868 2.74963 2.76350 2.76592 2.78194 2.79779 2.80831 2.82141 2.83962 2.84720 2.85866 2.86705 2.87898 2.88855 2.90320 2.91006 2.91924 2.93750 2.94263 2.95836 2.97025 2.97882 3.02305 3.03158 3.03502 3.04714 3.08372 3.10636 3.12152 3.13293 3.14176 3.16133 3.16397 3.19508 3.22281 3.23724 3.24995 3.30999 3.32687 3.34288 3.35600 3.40930 3.42715 3.50555 3.54100 3.55219 3.56300 3.61670 3.66117 3.68216 3.69554 3.74091 3.74880 3.75460 3.77127 3.78372 3.78462 3.78732 3.79682 3.80882 3.82065 3.83121 3.86892 3.90082 3.92814 3.94157 3.97955 3.98809 4.01090 4.11287 4.11543 4.14420 4.17382 4.19403 4.24026 4.33255 4.46278 4.65335 4.80415 4.83991 4.87711 5.07282 5.19633 5.42430 5.49352 5.71216 5.87825 6.34560 6.44115 6.73387 11.55784 11.58985 11.61571 23.60944 23.77600 23.86349 23.89965 23.93055 23.94369 23.95514 23.96969 23.97852 23.98188 24.00309 24.06857 24.09460 24.18037 35.47036 35.52628 35.66995 49.99024 66.79902 141.32378 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 Si F O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.377670 -0.168078 -0.198158 0.155651 -0.175607 -0.129448 -0.875388 0.787213 -0.519190 -0.768603 -0.829982 -0.857737 0.861580 -0.781994 -0.786155 0.209197 0.039261 -0.097724 -0.523821 -0.037523 0.189705 0.158993 0.197956 0.148945 0.160888 0.156669 0.160666 0.159090 0.176563 0.187046 0.164157 0.177729 0.169116 0.291023 0.119947 0.144718 0.134857 0.138088 0.141537 0.141141 -0.00000 1.4219 -1.1473 -2.3475 2.9747 -142.7888 -137.7630 -117.4511 2.7443 -1.4268 2.7777 -10.1211 -5.0954 15.2165 2.7443 -1.4268 2.7777 59.1502 -30.8318 -3.4692 5.6546 5.4684 20.8717 -34.1159 15.3025 -8.9625 5.8373 -5417.0708 -2856.9307 -851.6481 -3.0165 -46.7916 10.5204 -0.2454 -16.7448 -0.3281 -1294.2475 -923.8866 -547.6887 -35.7117 -4.6735 12.2988 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-321 PAULAPLA 2021-07-28T00:00:00.000 0 Electronic spectrum simeconazole CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1174.6918239 RMSD=5.543e-09 PG=C01 [X(C14H20F1N3O1Si1)] 0 -3.1886579017 -0.2189188398 -0.1386843381 0 2.1034051893 -3.9049393236 0.8692730444 0 -0.7687116274 1.7474697971 0.8256790893 0 1.7562357681 2.0570176009 -0.6901767784 0 1.8900993468 2.6879232552 0.507445956 0 3.8922650593 1.9215604841 -0.2028019041 0 -1.8237546612 0.7583919111 -1.0569905807 0 -0.4785121971 0.9937912882 -0.3479704325 0 0.4362364376 1.8487971925 -1.2699649361 0 -4.7169026494 -0.0830339341 -1.2426523284 0 -3.5556631283 0.5146600503 1.5532193186 0 -2.7184089264 -2.0387193293 0.0283790612 0 0.2298505641 -0.3264945877 -0.0140201085 0 0.5792923398 -1.2243438261 -1.0298329672 0 0.5338051284 -0.6645014091 1.3047748626 0 1.2102987221 -2.4308892592 -0.7438767986 0 1.1654653305 -1.8689456406 1.613021666 0 2.9613318882 1.5984988236 -1.0847541913 0 1.4914911513 -2.7303410575 0.5803580366 0 3.1879628092 2.5801077369 0.7525606774 0 -2.2443616578 1.7398920203 -1.3062826948 0 -1.6534902315 0.2411724773 -2.0083660848 0 -0.0365321238 2.8199687257 -1.4272407147 0 0.5801006167 1.3636255838 -2.2350476889 0 -5.5598090886 -0.6304244975 -0.8092727332 0 -4.5309480231 -0.4977358156 -2.2385984186 0 -5.0277300624 0.9590211346 -1.3668806681 0 -4.3856620397 -0.0153948087 2.0316379203 0 -3.8245480391 1.5714976715 1.473393571 0 -2.6787070246 0.4525536574 2.2003461679 0 -3.5625261001 -2.6093377609 0.429244727 0 -1.867515176 -2.1796716787 0.6986035076 0 -2.452849937 -2.4731800154 -0.9399961448 0 0.0427125045 2.2037609997 1.1078610024 0 0.3469651296 -0.9969367326 -2.0643419439 0 0.2576573872 0.012854753 2.1013578498 0 1.478271704 -3.1340358693 -1.5223525218 0 1.4015501797 -2.1411211803 2.6340838069 0 3.1070540851 1.0483693907 -2.0013169844 0 3.6336694727 2.9932843482 1.6442481948 Gaussian 16 28-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H20FN3OSi)] 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 0 273.2532031999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;4;5;6;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nSi0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1887,-.2189,-.1387;2.1034,-3.9049,.8693;-.7687,1.7475,.8257;1.7562,2.057,-.6902;1.8901,2.6879,.5074;3.8923,1.9216,-.2028;-1.8238,.7584,-1.057;-.4785,.9938,-.348;.4362,1.8488,-1.27;-4.7169,-.083,-1.2427;-3.5557,.5147,1.5532;-2.7184,-2.0387,.0284;.2299,-.3265,-.014;.5793,-1.2243,-1.0298;.5338,-.6645,1.3048;1.2103,-2.4309,-.7439;1.1655,-1.8689,1.613;2.9613,1.5985,-1.0848;1.4915,-2.7303,.5804;3.188,2.5801,.7526;-2.2444,1.7399,-1.3063;-1.6535,.2412,-2.0084;-.0365,2.82,-1.4272;.5801,1.3636,-2.235;-5.5598,-.6304,-.8093;-4.5309,-.4977,-2.2386;-5.0277,.959,-1.3669;-4.3857,-.0154,2.0316;-3.8245,1.5715,1.4734;-2.6787,.4526,2.2003;-3.5625,-2.6093,.4292;-1.8675,-2.1797,.6986;-2.4529,-2.4732,-.94;.0427,2.2038,1.1079;.347,-.9969,-2.0643;.2577,.0129,2.1014;1.4783,-3.134,-1.5224;1.4016,-2.1411,2.6341;3.1071,1.0484,-2.0013;3.6337,2.9933,1.6442; oldchk=/home/paulapla/almacen/ADAMA/censo_results/simeconazole/gas/CONF3/opt-b3 #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 simeconazole CONF3 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 28 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.2500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1088 A 968 A 968 1394 1088 78 78 1769.7052131777 40 40 40 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 -0.0449363943 0.000000 6.527531 0.000000 3.263866 6.340401 0.000000 5.471380 6.172304 2.961249 0.000000 5.887359 6.606229 2.838133 1.360243 0.000000 7.397650 6.188495 4.776273 2.195109 2.258413 0.000000 1.913474 6.393726 2.373992 3.825874 4.468027 5.895378 0.000000 2.976467 5.669704 1.424675 2.498330 3.035151 4.470517 1.538766 0.000000 4.323784 6.360918 2.419482 1.456677 2.444798 3.617771 2.518313 1.554951 0.000000 1.890170 8.098382 4.818397 6.840071 7.375196 8.900419 3.018737 4.463627 5.503413 0.000000 1.880258 7.212884 3.133087 5.968916 5.955925 7.780399 3.141991 3.648691 5.068092 3.085873 0.000000 1.886987 5.238298 4.332694 6.108505 6.618837 7.709622 3.130857 3.788786 5.172066 3.071515 3.089641 0.000000 3.422472 4.134692 2.450214 2.910012 3.480671 4.301473 2.545989 1.535075 2.520295 5.102860 4.182570 3.409655 0.000000 4.000309 3.621480 3.753893 3.502555 4.403098 4.642896 3.115544 2.550296 3.085826 5.421952 5.176307 3.557788 1.400042 0.000000 4.017319 3.626809 2.782748 3.588988 3.703244 4.498862 3.627761 2.550743 3.599371 5.864932 4.263320 3.754272 1.394940 2.401226 0.000000 4.960836 2.360660 4.882486 4.521309 5.313208 5.140965 4.413053 3.838914 4.380828 6.394757 6.055353 4.023049 2.433608 1.391291 2.788323 0.000000 4.974882 2.361814 4.176052 4.589871 4.744728 5.010049 4.792422 3.839715 4.760777 6.778393 5.289065 4.198142 2.429361 2.782767 1.394524 2.423378 0.000000 6.482317 5.902719 4.193468 1.348402 2.206691 1.322439 4.858354 3.569461 2.544221 7.861792 7.113708 6.835779 3.508997 3.693991 4.089487 4.406618 4.746188 0.000000 5.359856 1.355578 5.021901 4.960156 5.433396 5.293132 5.083603 4.314148 5.050323 6.991120 6.078672 4.301893 2.779119 2.385969 2.389484 1.386484 1.383723 4.865376 0.000000 7.020695 6.576148 4.043996 2.098799 1.325200 1.357366 5.631202 4.143743 3.492481 8.576718 7.098142 7.532810 4.217394 4.945295 4.228118 5.591115 4.962355 2.095386 5.577503 0.000000 2.468182 7.449848 2.592848 4.060164 4.613257 6.237697 1.096540 2.143188 2.683055 3.072551 3.376012 4.035337 3.472985 4.103187 4.507432 5.444850 5.759598 5.212323 6.123642 5.869834 0.000000 2.462546 6.291686 3.329201 4.081807 4.987276 6.069528 1.096185 2.168853 2.738001 3.174259 4.046968 3.237327 2.801184 2.844395 4.072028 4.115839 5.051095 4.898161 5.042052 6.044254 1.757330 0.000000 4.564111 7.421435 2.600382 2.083117 2.733561 4.212106 2.753425 2.166817 1.091522 5.510659 5.155761 5.737433 3.459535 4.110187 4.464384 5.439952 5.716110 3.255223 6.096823 3.899543 2.460835 3.098782 0.000000 4.593770 6.301987 3.366702 2.061726 3.315288 3.925780 2.744567 2.195108 1.089712 5.579957 5.672411 5.251592 2.812853 2.854843 4.079925 4.125419 5.059625 2.654921 5.051505 4.148081 2.996960 2.510023 1.775873 0.000000 2.498276 8.500872 5.593037 7.794937 8.261133 9.809288 3.993529 5.354480 6.504717 1.094507 3.302906 3.280017 5.851919 6.171706 6.449999 7.005734 7.254706 8.812141 7.487427 9.448299 4.105802 4.178138 6.541688 6.611169 0.000000 2.507812 8.079761 5.346510 6.960823 7.675873 8.997110 3.209821 4.713954 5.578296 1.094744 4.044009 3.286201 5.257687 5.301286 6.183448 6.239647 7.011727 7.865101 7.014329 8.831859 3.332367 2.979724 5.644930 5.439439 1.766107 0.000000 2.505633 8.916927 4.854710 6.905485 7.372826 9.046982 3.225173 4.662056 5.536788 1.094498 3.300215 4.033133 5.578973 6.026557 6.379988 7.126895 7.431883 8.019578 7.739727 8.638146 2.891465 3.508889 5.327178 5.689041 1.766458 1.768849 0.000000 2.486873 7.654256 4.200519 7.030368 7.001162 8.790256 4.086776 4.684743 6.134044 3.291697 1.094870 3.299488 5.058108 5.956923 5.015060 6.697229 5.867359 8.142166 6.634612 8.107556 4.336809 4.883874 6.238434 6.690673 3.134909 4.299846 3.593281 0.000000 2.491735 8.093019 3.128680 6.005157 5.902259 7.904516 3.326734 3.853189 5.075155 3.303131 1.093424 4.042929 4.717300 5.785904 4.901364 6.803313 6.062704 7.252104 6.896637 7.121250 3.201866 4.313457 4.931676 5.761656 3.615267 4.308087 3.144826 1.773334 0.000000 2.486361 6.605157 2.686001 5.531559 5.360670 7.149180 3.381527 3.409943 4.867795 4.036748 1.091642 3.305368 3.737652 4.884732 3.517114 5.666309 4.529014 6.626848 5.490513 6.406277 3.760631 4.336936 5.073966 5.578763 4.304811 4.902864 4.301108 1.777958 1.758820 0.000000 2.485241 5.828807 5.190793 7.163603 7.602514 8.746567 4.071096 4.806011 6.225141 3.241919 3.320049 1.094912 4.448593 4.604539 4.618319 4.918121 4.929849 7.909412 5.057724 8.520797 4.864711 4.208536 6.734726 6.328052 3.072322 3.537526 4.255123 3.158126 4.317208 3.645973 0.000000 2.508191 4.332884 4.079946 5.745417 6.152210 7.127952 3.422900 3.618772 5.040942 4.035266 3.292360 1.092286 2.888086 3.144362 2.903364 3.408342 3.183030 6.385350 3.405898 6.943794 4.418661 3.637853 5.733072 5.210767 4.278655 4.306964 4.909641 3.578008 4.301343 3.137176 1.769245 0.000000 2.503040 5.107137 4.875225 6.188821 6.898789 7.753559 3.294314 4.033410 5.209145 3.306106 4.044689 1.094088 3.558451 3.280480 4.150955 3.668639 4.469363 6.775905 4.235025 7.760105 4.234101 3.024583 5.838957 5.059350 3.614697 3.147577 4.311872 4.313592 4.905652 4.297985 1.767694 1.764589 0.000000 4.226702 6.451325 0.972747 2.488099 2.001936 4.076338 3.203026 1.963453 2.436168 5.779990 3.999964 5.175685 2.774136 4.075482 2.916655 5.125639 4.254727 3.700303 5.169389 3.187550 3.357674 4.054594 2.610121 3.488503 6.564774 6.278156 5.777812 5.038702 3.935616 3.415608 6.051792 4.799057 5.682898 0.000000 4.100500 4.488614 4.138686 3.633320 4.751163 4.955008 2.967821 2.755058 2.955876 5.210868 5.531924 3.855037 2.160331 1.084389 3.390630 2.131946 3.866956 3.811928 3.362896 5.366699 3.844458 2.353268 3.888668 2.378181 6.049753 4.906486 5.761907 6.335474 6.042677 5.426166 4.909372 3.733183 3.358930 4.516626 0.000000 4.116867 4.502658 2.385305 3.770544 3.515880 4.707726 3.855291 2.739232 3.842967 5.994818 3.885058 4.166913 2.142605 3.382080 1.081487 3.869725 2.145637 4.469388 3.370595 4.122709 4.566702 4.538110 4.518567 4.553347 6.536704 6.482798 6.392122 4.643929 4.414534 2.970752 4.926018 3.360246 4.772531 2.415224 4.287273 0.000000 5.673859 2.589393 5.864408 5.264676 6.179393 5.755661 5.125518 4.716687 5.096878 6.911370 6.936326 4.606150 3.422851 2.167409 3.870822 1.082705 3.395419 4.978739 2.141153 6.383550 6.136763 4.629922 6.144416 4.641509 7.504074 6.601046 7.688000 7.532761 7.696521 6.633444 5.430809 4.127681 4.028596 6.121350 2.478064 4.952181 0.000000 5.696764 2.591951 4.806402 5.366645 5.299145 5.545896 5.695068 4.717516 5.665057 7.529958 5.726727 4.875884 3.417339 3.865343 2.168052 3.395756 1.082767 5.499767 2.138471 5.387152 6.624306 6.046564 6.570757 6.055285 7.911980 7.851005 8.182557 6.194633 6.514817 4.854253 5.451843 3.799258 5.266945 4.801437 4.949395 2.496377 4.274076 0.000000 6.686659 5.812303 4.847908 2.135690 3.234657 2.147947 5.028789 3.948774 2.882504 7.941659 7.570428 6.898246 3.757379 3.535334 4.526122 4.157412 5.034276 1.078872 4.853220 3.152239 5.440490 4.828499 3.653801 2.557247 8.908077 7.796526 8.159976 8.575378 7.771382 7.175235 7.985597 6.515839 6.666352 4.515762 3.435890 5.101303 4.513851 5.879501 0.000000 7.748629 7.108290 4.647910 3.138613 2.103711 2.151060 6.486518 4.987679 4.475049 9.355746 7.605154 8.263231 5.035551 5.853915 4.806641 6.402931 5.452915 3.137661 6.203280 1.079109 6.695362 6.990692 4.788994 5.198943 10.181900 9.691476 9.392815 8.573908 7.594450 6.827200 9.200589 7.610306 8.579410 3.715647 6.362227 4.526518 7.226144 5.685442 4.165353 0.000000 C14H20FN3OSi 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 0 273.2532031999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;4;5;6;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nSi0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.077,-.4194,.0093;-1.3342,4.3889,.1828;.2665,-1.6786,1.0904;-2.2215,-1.6792,-.5154;-2.5213,-2.0852,.7477;-4.2927,-1.0346,-.1791;1.5622,-1.2177,-.8447;.1778,-1.0626,-.1912;-.8713,-1.8364,-1.039;4.5723,-1.0297,-.9726;3.2301,-.9553,1.805;3.001,1.4626,-.1046;-.2421,.4101,-.0853;-.3626,1.201,-1.2343;-.505,.9943,1.1538;-.7298,2.5406,-1.1555;-.8739,2.3354,1.2548;-3.2892,-1.0447,-1.0404;-.9788,3.0837,.0956;-3.7729,-1.6763,.8981;1.7708,-2.2908,-.9307;1.5337,-.8226,-1.8668;-.6121,-2.8966,-1.0324;-.8804,-1.4796,-2.0686;5.4997,-.6107,-.5697;4.5079,-.737,-2.0255;4.6572,-2.1202,-.9331;4.1398,-.5438,2.2542;3.2696,-2.0449,1.888;2.3682,-.6185,2.3842;3.9354,1.899,.263;2.1807,1.8738,.488;2.8622,1.795,-1.1377;-.6313,-1.9104,1.3842;-.1543,.7804,-2.2118;-.4027,.3996,2.0513;-.819,3.1614,-2.0382;-1.0759,2.798,2.2127;-3.2877,-.6176,-2.0311;-4.322,-1.8523,1.8102; 0.3870107 0.2528461 0.1808484 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= 968 RedAO= T EigKep= 1.11D-06 NBF= 968 NBsUse= 965 1.00D-06 EigRej= 9.26D-07 NBFU= 965 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= 1080 1077 1077 1080 1080 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1174.69738115123 -1174.75713032249 -0.059749171268 -1174.75709567534 0.000034647151 -1174.75743948641 -0.000343811068 -1174.75747980660 -0.000040320189 -1174.75748700862 -0.000007202017 -1174.75748777697 -0.000000768349 -1174.75748783302 -0.000000056049 -1174.75748783879 -0.000000005773 -1174.75748783917 -0.000000000377 -1174.75748783924 -0.000000000074 -1174.75748784 11 1.170249077076e+03 -6.294124630436e+03 2.179457788737e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828760195 LenY= 2827575363 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. PT30100.700S 2021-07-28T21:13:20.000 -66.07748 -24.69556 -19.12526 -14.41763 -14.35629 -14.31857 -10.26722 -10.25814 -10.25288 -10.23860 -10.23354 -10.19697 -10.19480 -10.19374 -10.19115 -10.19003 -10.16372 -10.14408 -10.14058 -10.13666 -5.24913 -3.60766 -3.60719 -3.60692 -1.23111 -1.09743 -1.03512 -0.92147 -0.88102 -0.86066 -0.80255 -0.77146 -0.75359 -0.72874 -0.70407 -0.67854 -0.67472 -0.64676 -0.64394 -0.63798 -0.61709 -0.59234 -0.56058 -0.55515 -0.53924 -0.50581 -0.50335 -0.48950 -0.47709 -0.47037 -0.45977 -0.45690 -0.44619 -0.44117 -0.43793 -0.42660 -0.42039 -0.41461 -0.41290 -0.40331 -0.40127 -0.39226 -0.38748 -0.38226 -0.37982 -0.37110 -0.36756 -0.35939 -0.33808 -0.31472 -0.30400 -0.29965 -0.29907 -0.29664 -0.29179 -0.27969 -0.27667 -0.25792 -0.03681 -0.02557 -0.02351 -0.01730 -0.00185 0.00550 0.00882 0.01711 0.02049 0.02350 0.02397 0.02886 0.03037 0.04161 0.04435 0.04907 0.05018 0.05421 0.05743 0.06235 0.06634 0.06992 0.07331 0.07430 0.07975 0.08515 0.08726 0.09037 0.09314 0.09365 0.09850 0.10125 0.10346 0.10693 0.11079 0.11356 0.11742 0.12090 0.12335 0.12581 0.13009 0.13423 0.13509 0.13876 0.14438 0.14707 0.14769 0.15075 0.15214 0.15332 0.15727 0.15851 0.16277 0.16491 0.16665 0.17048 0.17116 0.17442 0.17684 0.18127 0.18671 0.18737 0.18893 0.19475 0.19837 0.19968 0.20199 0.20281 0.20553 0.20879 0.21298 0.21629 0.21875 0.22133 0.22149 0.22331 0.22875 0.23216 0.23431 0.23635 0.23890 0.24421 0.24759 0.25073 0.25113 0.25616 0.25824 0.26095 0.26795 0.27097 0.27428 0.27725 0.28500 0.28678 0.29177 0.29380 0.29781 0.30204 0.30451 0.31001 0.31391 0.31666 0.31901 0.32168 0.32310 0.32731 0.33156 0.33526 0.33783 0.34577 0.35545 0.35628 0.36058 0.36556 0.36934 0.37494 0.38001 0.38175 0.38424 0.38698 0.39087 0.39658 0.40061 0.40257 0.40340 0.40875 0.41309 0.41676 0.42611 0.42703 0.43319 0.43490 0.44115 0.44561 0.44710 0.45244 0.46237 0.46532 0.46920 0.47627 0.47794 0.48338 0.48513 0.48694 0.49295 0.49433 0.49948 0.50392 0.50535 0.50703 0.51109 0.51624 0.52469 0.52670 0.53123 0.53301 0.54004 0.54586 0.54819 0.54996 0.55277 0.55741 0.55847 0.56375 0.56695 0.57040 0.57179 0.57765 0.58183 0.58659 0.59129 0.59192 0.59653 0.60078 0.60625 0.60892 0.61600 0.62324 0.62501 0.63013 0.63228 0.63569 0.63939 0.64602 0.65222 0.65614 0.65838 0.66657 0.66972 0.67375 0.68019 0.68696 0.68724 0.68960 0.69231 0.69946 0.70264 0.70929 0.71730 0.72238 0.72646 0.72720 0.73194 0.73485 0.74218 0.74392 0.74636 0.75131 0.76106 0.76561 0.77247 0.77601 0.77959 0.78625 0.79221 0.79372 0.79652 0.80367 0.80709 0.81573 0.81720 0.82268 0.82527 0.82655 0.83601 0.84622 0.85148 0.86144 0.86834 0.87470 0.88311 0.88448 0.89039 0.89376 0.89739 0.90047 0.90491 0.90742 0.91431 0.92222 0.92756 0.93416 0.93681 0.94163 0.94924 0.95870 0.96253 0.96794 0.97212 0.97820 0.98356 0.98619 0.98991 0.99643 1.00333 1.00551 1.01332 1.01972 1.02644 1.02913 1.03570 1.04430 1.04917 1.05453 1.05668 1.06405 1.06719 1.07452 1.07694 1.08286 1.08770 1.09476 1.10105 1.10987 1.11578 1.12656 1.13079 1.14469 1.14766 1.15018 1.15227 1.16326 1.17052 1.17339 1.17827 1.18353 1.18502 1.18803 1.19052 1.19419 1.19829 1.20557 1.20991 1.21345 1.21906 1.22250 1.22620 1.23004 1.23271 1.23555 1.23864 1.24505 1.25602 1.25780 1.26495 1.26812 1.27209 1.27634 1.27827 1.28214 1.28421 1.29027 1.29683 1.30307 1.30862 1.31264 1.31796 1.32088 1.32475 1.33046 1.33387 1.33687 1.34192 1.34679 1.35451 1.36082 1.36589 1.36622 1.37114 1.37872 1.38108 1.38596 1.39111 1.39787 1.40799 1.41594 1.41931 1.42364 1.43221 1.43683 1.44088 1.44452 1.45390 1.46041 1.46602 1.46773 1.47333 1.47635 1.48481 1.50244 1.50306 1.50879 1.51446 1.52098 1.52365 1.52876 1.54343 1.54388 1.55048 1.55982 1.56680 1.56892 1.57496 1.57755 1.58547 1.58896 1.59714 1.60028 1.60527 1.61412 1.61870 1.62681 1.63258 1.63399 1.65453 1.65657 1.66810 1.67382 1.67860 1.68592 1.69571 1.69943 1.70608 1.72292 1.73408 1.73595 1.74164 1.75556 1.76268 1.76355 1.77267 1.78243 1.78682 1.79319 1.80460 1.82793 1.83576 1.83699 1.84908 1.87073 1.88246 1.88852 1.89241 1.90326 1.91327 1.91681 1.93296 1.93965 1.94627 1.96602 1.97201 1.97488 1.99926 2.00832 2.02269 2.02727 2.03109 2.03570 2.04478 2.04726 2.06388 2.06627 2.07882 2.08281 2.08951 2.10171 2.10970 2.11971 2.12339 2.14080 2.14368 2.14771 2.15147 2.16362 2.18730 2.18959 2.19936 2.21220 2.22150 2.22853 2.23302 2.24176 2.25448 2.26420 2.26795 2.27717 2.28998 2.29882 2.31263 2.32422 2.34546 2.36462 2.36924 2.38252 2.39679 2.39957 2.40706 2.41655 2.42687 2.44560 2.45848 2.49177 2.49274 2.52463 2.52981 2.55339 2.55812 2.57563 2.58324 2.60596 2.62206 2.63107 2.64786 2.66951 2.69506 2.72566 2.73561 2.75098 2.76511 2.76688 2.78505 2.78739 2.81131 2.81300 2.82034 2.83293 2.83568 2.84710 2.85378 2.86001 2.86610 2.87229 2.87764 2.88752 2.89098 2.89947 2.91293 2.91671 2.92231 2.94285 2.95167 2.95248 2.95657 2.96698 2.97995 2.98308 2.99197 3.00353 3.01422 3.01690 3.02603 3.02666 3.03215 3.04490 3.05086 3.06210 3.08040 3.08585 3.10088 3.10861 3.11547 3.11708 3.12985 3.13619 3.14516 3.14899 3.15301 3.15946 3.16757 3.17169 3.17769 3.18062 3.18554 3.19052 3.19488 3.20562 3.21193 3.21375 3.22594 3.22992 3.24427 3.25336 3.25425 3.27201 3.27572 3.28427 3.28811 3.29703 3.29861 3.30394 3.31878 3.33479 3.34206 3.34974 3.35349 3.37050 3.37702 3.38130 3.38694 3.39647 3.40476 3.41094 3.42217 3.42572 3.43240 3.43798 3.45517 3.45768 3.46296 3.46728 3.48319 3.49047 3.49873 3.50560 3.51704 3.53085 3.54986 3.55156 3.55530 3.56165 3.57317 3.57644 3.59973 3.61565 3.63515 3.64475 3.65113 3.65893 3.67207 3.68285 3.69892 3.70876 3.72272 3.73267 3.74071 3.74252 3.74582 3.75919 3.76655 3.77102 3.80163 3.80852 3.82405 3.83445 3.83838 3.84826 3.85458 3.86144 3.89154 3.90228 3.92084 3.92244 3.93834 3.94189 3.94749 3.96442 3.96636 3.98614 4.00356 4.01891 4.02866 4.03498 4.04312 4.04906 4.06343 4.07421 4.08649 4.10095 4.12839 4.15333 4.16333 4.18035 4.18954 4.20161 4.21114 4.22533 4.23462 4.23990 4.25317 4.27938 4.29431 4.29684 4.31027 4.31786 4.32079 4.33151 4.34516 4.34532 4.35170 4.35649 4.36529 4.37350 4.38128 4.39315 4.40010 4.40257 4.40865 4.41299 4.42589 4.42839 4.43258 4.44142 4.45274 4.45531 4.46938 4.47609 4.48122 4.48913 4.49555 4.50274 4.50587 4.50744 4.51630 4.52103 4.53047 4.54745 4.55656 4.57665 4.58749 4.59719 4.61599 4.61804 4.63262 4.64748 4.66142 4.66325 4.67860 4.68707 4.69549 4.70990 4.72317 4.72861 4.73864 4.74310 4.76019 4.77786 4.78811 4.83247 4.84209 4.86255 4.86345 4.88238 4.90041 4.93254 4.94704 4.95368 4.97018 5.01692 5.02331 5.03290 5.05047 5.07728 5.10581 5.12074 5.13321 5.16092 5.20016 5.21561 5.23370 5.25965 5.29237 5.32110 5.36868 5.37400 5.41224 5.45992 5.50712 5.53647 5.56613 5.60818 5.64423 5.69464 5.70617 5.73013 5.73075 5.73397 5.74476 5.75921 5.76510 5.79471 5.80118 5.83726 5.84819 5.85637 5.89252 5.91684 5.97352 6.01787 6.03354 6.08685 6.14975 6.17408 6.23176 6.32755 6.39651 6.46031 6.48337 6.54302 6.62972 6.66089 6.67612 6.75227 6.75641 6.84515 6.87587 6.93171 7.10609 7.14229 7.16147 7.17929 7.19155 7.20803 7.21550 7.22287 7.24165 7.25786 7.26251 7.26377 7.27869 7.28656 7.29283 7.30780 7.31459 7.33605 7.34601 7.36175 7.37540 7.39511 7.41430 7.41905 7.45062 7.45846 7.47033 7.47174 7.50129 7.52169 7.53024 7.53471 7.56954 7.59206 7.61096 7.62330 7.62949 7.63877 7.69464 7.71565 7.73474 7.77214 7.80607 7.84683 7.85318 7.87488 7.90833 7.92008 7.92247 7.92845 7.94775 7.94843 7.95312 7.96977 7.98445 8.00940 8.02358 8.06183 8.08388 8.13284 8.14448 8.25435 8.27938 8.28834 8.33190 8.37571 8.42547 8.48172 8.65020 8.73083 8.81042 8.95303 9.38104 10.17339 10.44691 10.49543 10.53517 10.54407 10.57703 10.66507 10.70189 10.77741 10.90828 10.98320 11.08448 11.27308 11.47378 11.97568 11.99245 12.03617 12.28806 14.50821 14.57662 14.60870 14.89869 15.14953 19.33269 19.35612 19.39017 19.48414 19.74712 24.10792 24.18712 24.20047 24.23730 24.34558 24.45264 24.46183 24.97617 24.98257 24.98810 25.14816 25.38812 25.41789 25.80767 36.17070 36.20135 36.33142 50.32667 67.03214 141.93353 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 Si F O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.972315 -0.537366 -0.758583 -0.220553 -0.667876 -0.856990 -0.419683 0.810761 0.051800 -0.751928 -0.778617 -0.827886 1.668189 -0.510925 -0.492603 -0.322263 -0.610002 0.412581 -0.056943 0.498890 0.155400 0.151698 0.152164 0.158935 0.147590 0.156649 0.159496 0.153715 0.161621 0.193898 0.157135 0.205197 0.160754 0.298824 0.135756 0.155763 0.150321 0.151659 0.207210 0.183900 -0.00000 1.4131 -1.0780 -2.2640 2.8784 -141.9847 -136.7058 -117.4152 2.5206 -1.3335 2.6781 -9.9495 -4.6705 14.6200 2.5206 -1.3335 2.6781 57.0765 -27.2077 -3.0071 4.6747 5.4901 20.2785 -33.2352 14.5336 -8.3767 5.5822 -5393.1983 -2828.5885 -852.7724 -5.6474 -47.4357 6.5715 0.5210 -15.4235 -0.4021 -1287.9769 -921.6331 -547.7225 -35.1472 -4.6469 11.6998 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-321 PAULAPLA 2021-07-28T00:00:00.000 0 Single Point simeconazole CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1174.7574878 RMSD=8.841e-09 Dipole=-0.5777672,0.1687268,-0.95923 Quadrupole=-8.0858422,-3.0778952,11.1637373,1.0448702,0.1113954,0.2759175 PG=C01 [X(C14H20F1N3O1Si1)] 0 -3.1886579017 -0.2189188398 -0.1386843381 0 2.1034051893 -3.9049393236 0.8692730444 0 -0.7687116274 1.7474697971 0.8256790893 0 1.7562357681 2.0570176009 -0.6901767784 0 1.8900993468 2.6879232552 0.507445956 0 3.8922650593 1.9215604841 -0.2028019041 0 -1.8237546612 0.7583919111 -1.0569905807 0 -0.4785121971 0.9937912882 -0.3479704325 0 0.4362364376 1.8487971925 -1.2699649361 0 -4.7169026494 -0.0830339341 -1.2426523284 0 -3.5556631283 0.5146600503 1.5532193186 0 -2.7184089264 -2.0387193293 0.0283790612 0 0.2298505641 -0.3264945877 -0.0140201085 0 0.5792923398 -1.2243438261 -1.0298329672 0 0.5338051284 -0.6645014091 1.3047748626 0 1.2102987221 -2.4308892592 -0.7438767986 0 1.1654653305 -1.8689456406 1.613021666 0 2.9613318882 1.5984988236 -1.0847541913 0 1.4914911513 -2.7303410575 0.5803580366 0 3.1879628092 2.5801077369 0.7525606774 0 -2.2443616578 1.7398920203 -1.3062826948 0 -1.6534902315 0.2411724773 -2.0083660848 0 -0.0365321238 2.8199687257 -1.4272407147 0 0.5801006167 1.3636255838 -2.2350476889 0 -5.5598090886 -0.6304244975 -0.8092727332 0 -4.5309480231 -0.4977358156 -2.2385984186 0 -5.0277300624 0.9590211346 -1.3668806681 0 -4.3856620397 -0.0153948087 2.0316379203 0 -3.8245480391 1.5714976715 1.473393571 0 -2.6787070246 0.4525536574 2.2003461679 0 -3.5625261001 -2.6093377609 0.429244727 0 -1.867515176 -2.1796716787 0.6986035076 0 -2.452849937 -2.4731800154 -0.9399961448 0 0.0427125045 2.2037609997 1.1078610024 0 0.3469651296 -0.9969367326 -2.0643419439 0 0.2576573872 0.012854753 2.1013578498 0 1.478271704 -3.1340358693 -1.5223525218 0 1.4015501797 -2.1411211803 2.6340838069 0 3.1070540851 1.0483693907 -2.0013169844 0 3.6336694727 2.9932843482 1.6442481948