Gaussian 16 GINC-CIBELES20 PAULAPLA Optimization myclobutanil CONF20 gas EM64L-G16RevC.01 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 76 76 550 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C15H17ClN4)] C1[X(C15H17ClN4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 271.64029999999985 0 1 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2588652/Gau-4911.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2588652/" chk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/gas/CONF20/opt-b3ly #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 myclobutanil CONF20 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7254 1.3375 1.4354 1.344 1.3094 1.3069 1.3498 1.15 1.548 1.5504 1.5231 1.4658 1.5251 1.0932 1.0921 1.0901 1.0888 1.5272 1.0947 1.0934 1.388 1.3922 1.5229 1.0924 1.0939 1.3873 1.0821 1.3819 1.0823 1.0905 1.0918 1.0897 1.3825 1.0809 1.3864 1.0809 1.0797 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 120.5752 109.6326 129.7078 102.6797 102.8057 110.1572 110.0814 108.0495 110.9561 106.9862 110.5235 115.8596 107.5424 107.148 109.603 110.1663 106.0383 113.304 109.27 107.0512 109.9772 109.5481 107.4922 112.5935 110.4942 109.7527 108.6404 108.6789 106.4766 122.4931 119.1939 118.3127 114.1242 108.335 109.2257 109.1633 109.7403 105.9215 121.0802 120.6577 118.2617 121.2739 120.7174 118.0023 112.279 111.2581 111.0312 107.6642 106.9785 107.3849 119.515 120.0866 120.398 119.3823 120.2658 120.3486 110.0201 123.4404 126.5395 119.8928 119.6728 120.434 114.8609 121.7894 123.3477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 5 5 12 12 6 6 4 4 -1 -2 179.9474 estimate D2E/DX2|estimate D2E/DX2 182.5628 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 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 16 -177.1163 -0.1435 99.0404 -137.9578 -21.8359 -77.2525 45.7493 161.8712 0.3145 -179.8091 176.9262 -3.1973 -0.0692 -179.5649 -0.3289 179.7994 0.2524 179.7393 -58.1047 178.9226 65.2959 179.222 56.2493 -57.3773 58.4423 -64.5305 -178.1571 -169.8497 67.5396 -50.3943 -47.692 -170.3026 71.7634 72.9411 -49.6695 -167.6035 -116.1362 63.6684 121.662 -58.5334 3.1458 -177.0496 -172.8793 65.444 -51.6811 -50.9965 -172.6731 70.2018 65.3136 -56.363 -173.4881 -63.1983 174.9771 60.0395 59.5247 -62.2998 -177.2375 174.9927 53.1682 -61.7695 179.3553 -0.8587 -0.4509 179.3351 -179.3335 1.6017 0.4793 -178.5855 65.2681 -55.479 -175.0213 -173.3644 65.8885 -53.6539 -57.6904 -178.4375 62.0202 0.1422 179.9109 -179.6487 0.1199 -0.1966 -179.5442 178.8928 -0.4547 179.9414 0.1524 0.1735 -179.6155 -179.9149 -0.1255 -0.5679 179.2215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 570 A 550 A 873 570 1635.2655893938 37 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= 550 RedAO= T EigKep= 1.94D-06 NBF= 550 NBsUse= 547 1.00D-06 EigRej= 9.75D-07 NBFU= 547 Berny optimization. local minimum Step number 16 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00224 0.00339 0.00407 0.00416 0.00463 0.00581 0.01658 0.01744 0.02157 0.02249 0.02271 0.02277 0.02285 0.02297 0.02307 0.02309 0.02595 0.02615 0.03322 0.03456 0.03585 0.04587 0.04773 0.04853 0.04884 0.05011 0.05252 0.05476 0.05585 0.05928 0.06956 0.07104 0.07434 0.07955 0.08403 0.08648 0.08694 0.09107 0.09843 0.12259 0.12453 0.12593 0.12917 0.15651 0.15986 0.15998 0.15999 0.16000 0.16008 0.16020 0.16037 0.16111 0.17863 0.18376 0.19822 0.21951 0.22008 0.22189 0.23032 0.23285 0.23775 0.24088 0.25000 0.25308 0.25788 0.28349 0.28875 0.29172 0.29818 0.30109 0.30566 0.33148 0.34322 0.34395 0.34434 0.34472 0.34523 0.34585 0.34665 0.34752 0.34843 0.34889 0.34941 0.35435 0.35803 0.35859 0.35886 0.35903 0.36069 0.36437 0.36813 0.41549 0.43402 0.43754 0.47412 0.47737 0.48279 0.48473 0.50787 0.52060 0.55091 0.59627 0.68971 1.34612 -5.21577491e-09 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 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 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 3.32028 2.57124 2.73997 2.56029 2.49730 2.49336 2.57488 2.17871 2.95101 2.95905 2.90190 2.78007 2.89930 2.06796 2.06331 2.05953 2.05764 2.90385 2.07176 2.06888 2.63628 2.64355 2.89660 2.06907 2.07200 2.63407 2.04670 2.62490 2.04661 2.06642 2.06953 2.06532 2.62395 2.04506 2.63044 2.04498 2.03934 2.03922 2.10385 1.90998 2.26667 1.78896 1.79575 1.91671 1.93102 1.88645 1.92670 1.87118 1.93044 2.02306 1.87094 1.86912 1.91306 1.92172 1.85829 1.97989 1.90195 1.86163 1.91899 1.90447 1.89448 1.96922 1.92241 1.90945 1.89653 1.90040 1.86265 2.13195 2.08291 2.06801 1.99317 1.88999 1.90346 1.90490 1.91434 1.85265 2.11272 2.09967 2.07078 2.11485 2.10524 2.06287 1.95490 1.93693 1.93711 1.88090 1.87186 1.87882 2.08127 2.10298 2.09892 2.08015 2.10579 2.09718 1.92331 2.14675 2.21310 2.08878 2.08506 2.10933 2.00675 2.12371 2.15271 3.13850 3.18467 -3.07697 -0.00673 1.73807 -2.40112 -0.35909 -1.31582 0.82818 2.87022 0.00771 -3.12660 3.06921 -0.06509 0.00382 -3.13174 -0.00496 3.12900 0.00061 3.13606 -1.01690 3.12391 1.13536 3.13510 0.99272 -0.99583 1.01905 -1.12332 -3.11187 -2.97725 1.17137 -0.90458 -0.84349 -2.97806 1.22918 1.26042 -0.87415 -2.95010 -2.12821 1.04092 2.02965 -1.08441 -0.03840 3.13073 -3.00290 1.15766 -0.88456 -0.88286 -3.00549 1.23548 1.15580 -0.96683 -3.00905 -1.11476 3.04235 1.03358 1.02244 -1.10363 -3.11241 3.04497 0.91890 -1.08988 -3.12312 0.01327 -0.00883 3.12755 3.12453 0.00614 0.00946 -3.10893 1.13048 -0.97257 -3.06105 -3.03485 1.14528 -0.94320 -1.01195 -3.11500 1.07971 0.00319 3.13967 -3.13328 0.00320 -0.00441 -3.13285 3.11453 -0.01391 3.13828 0.00207 0.00179 -3.13441 -3.13768 -0.00147 -0.00918 3.12703 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00004 0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00004 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -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 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00006 -0.00004 -0.00034 -0.00039 -0.00039 -0.00037 -0.00042 -0.00042 0.00004 0.00002 0.00007 0.00005 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00010 -0.00006 -0.00004 -0.00010 -0.00005 -0.00004 -0.00010 -0.00005 -0.00004 -0.00012 -0.00010 -0.00012 -0.00011 -0.00011 -0.00009 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 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 0.00001 0.00004 -0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00005 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00002 0.00003 -0.00004 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00006 0.00004 0.00003 -0.00001 -0.00003 -0.00005 -0.00008 -0.00005 -0.00002 0.00001 0.00005 -0.00005 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00016 -0.00014 -0.00014 -0.00019 -0.00018 -0.00017 -0.00018 -0.00017 -0.00016 -0.00015 -0.00016 -0.00010 -0.00012 -0.00013 -0.00007 -0.00013 -0.00013 -0.00008 0.00017 0.00019 0.00014 0.00016 0.00016 0.00017 0.00003 0.00004 0.00004 0.00001 0.00002 0.00003 -0.00001 -0.00000 0.00001 0.00006 0.00005 0.00006 0.00005 0.00004 0.00005 0.00004 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00012 -0.00012 -0.00012 -0.00010 -0.00011 -0.00011 -0.00011 -0.00011 -0.00011 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00004 0.00004 -0.00005 -0.00003 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00003 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00006 -0.00005 0.00005 -0.00006 0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00003 -0.00005 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00006 0.00002 -0.00030 -0.00036 -0.00040 -0.00040 -0.00047 -0.00050 -0.00001 0.00000 0.00008 0.00010 -0.00003 0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00014 -0.00013 -0.00011 -0.00018 -0.00017 -0.00016 -0.00018 -0.00017 -0.00016 -0.00025 -0.00021 -0.00014 -0.00022 -0.00018 -0.00011 -0.00023 -0.00019 -0.00012 0.00006 0.00009 0.00002 0.00005 0.00005 0.00008 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00004 -0.00003 -0.00002 0.00003 0.00002 0.00003 0.00002 0.00001 0.00003 -0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00010 -0.00011 -0.00011 -0.00009 -0.00010 -0.00010 -0.00011 -0.00012 -0.00012 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 3.32032 2.57127 2.73993 2.56026 2.49728 2.49337 2.57489 2.17871 2.95100 2.95904 2.90190 2.78007 2.89929 2.06797 2.06331 2.05954 2.05764 2.90384 2.07177 2.06888 2.63629 2.64355 2.89659 2.06908 2.07201 2.63409 2.04671 2.62491 2.04662 2.06643 2.06954 2.06533 2.62395 2.04506 2.63044 2.04498 2.03934 2.03922 2.10383 1.90997 2.26669 1.78896 1.79573 1.91673 1.93102 1.88644 1.92672 1.87114 1.93044 2.02306 1.87093 1.86915 1.91306 1.92171 1.85827 1.97990 1.90195 1.86169 1.91895 1.90451 1.89442 1.96922 1.92241 1.90947 1.89653 1.90040 1.86263 2.13195 2.08292 2.06800 1.99317 1.88999 1.90346 1.90491 1.91433 1.85264 2.11273 2.09967 2.07077 2.11486 2.10523 2.06287 1.95491 1.93694 1.93711 1.88090 1.87185 1.87881 2.08127 2.10297 2.09893 2.08014 2.10577 2.09720 1.92333 2.14678 2.21305 2.08877 2.08506 2.10934 2.00676 2.12372 2.15270 3.13849 3.18468 -3.07704 -0.00671 1.73777 -2.40148 -0.35949 -1.31622 0.82771 2.86971 0.00770 -3.12659 3.06930 -0.06499 0.00380 -3.13174 -0.00497 3.12898 0.00063 3.13606 -1.01703 3.12378 1.13525 3.13492 0.99254 -0.99599 1.01888 -1.12350 -3.11203 -2.97750 1.17116 -0.90472 -0.84370 -2.97823 1.22907 1.26019 -0.87434 -2.95021 -2.12815 1.04101 2.02967 -1.08436 -0.03835 3.13081 -3.00290 1.15766 -0.88454 -0.88286 -3.00549 1.23549 1.15576 -0.96687 -3.00907 -1.11474 3.04237 1.03361 1.02246 -1.10362 -3.11238 3.04496 0.91888 -1.08988 -3.12310 0.01330 -0.00885 3.12755 3.12451 0.00613 0.00947 -3.10891 1.13038 -0.97268 -3.06116 -3.03494 1.14518 -0.94330 -1.01206 -3.11512 1.07959 0.00320 3.13968 -3.13328 0.00320 -0.00442 -3.13285 3.11452 -0.01391 3.13828 0.00208 0.00179 -3.13441 -3.13769 -0.00147 -0.00919 3.12702 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001315 0.000274 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.678678e-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 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.757 1.3606 1.4499 1.3548 1.3215 1.3194 1.3626 1.1529 1.5616 1.5659 1.5356 1.4711 1.5342 1.0943 1.0919 1.0899 1.0889 1.5367 1.0963 1.0948 1.3951 1.3989 1.5328 1.0949 1.0965 1.3939 1.0831 1.389 1.083 1.0935 1.0952 1.0929 1.3885 1.0822 1.392 1.0822 1.0792 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 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 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 120.5415 109.4337 129.8704 102.5001 102.8887 109.8195 110.6391 108.0855 110.3915 107.2106 110.606 115.9126 107.1968 107.0925 109.6104 110.1064 106.4724 113.4393 108.974 106.6634 109.9503 109.1179 108.5457 112.8281 110.146 109.4034 108.6631 108.885 106.7222 122.1518 119.3418 118.4882 114.2001 108.2884 109.06 109.1428 109.6833 106.1492 121.0501 120.3023 118.647 121.172 120.6212 118.1939 112.0074 110.9781 110.988 107.7679 107.2499 107.6487 119.2482 120.4921 120.259 119.1836 120.6527 120.1594 110.1977 122.9995 126.8013 119.6783 119.4652 120.8557 114.9781 121.6797 123.3412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 5 12 6 4 -1 179.8225 -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 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 -176.2975 -0.3857 99.5839 -137.5741 -20.5742 -75.3907 47.4513 164.4512 0.4415 -179.1408 175.8528 -3.7295 0.2191 -179.4357 -0.2842 179.2783 0.0347 179.6831 -58.2638 178.9869 65.0515 179.6278 56.8785 -57.0569 58.3875 -64.3617 -178.2972 -170.5838 67.1143 -51.8288 -48.3281 -170.6301 70.4268 72.2168 -50.0851 -169.0282 -121.9373 59.6403 116.2902 -62.1322 -2.2002 179.3774 -172.0534 66.3289 -50.6817 -50.584 -172.2017 70.7877 66.2224 -55.3953 -172.4059 -63.8711 174.3141 59.2196 58.5814 -63.2334 -178.3278 174.4637 52.649 -62.4455 -178.9415 0.7604 -0.5062 179.1956 179.0226 0.3517 0.5423 -178.1286 64.7718 -55.7243 -175.3852 -173.8843 65.6196 -54.0413 -57.9804 -178.4766 61.8626 0.183 179.8899 -179.5236 0.1832 -0.2529 -179.4992 178.4494 -0.7969 179.8099 0.1189 0.1024 -179.5887 -179.776 -0.0843 -0.5259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0418582414 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.469386 0.000000 5.915399 1.337461 0.000000 6.883328 2.171887 2.241055 0.000000 7.451235 3.781874 4.973513 4.736096 0.000000 6.032874 2.494991 3.364034 4.352049 2.615172 0.000000 6.702709 3.827942 4.605395 5.835667 3.420848 1.548050 0.000000 6.736178 1.435439 2.408821 3.573712 3.391915 1.550374 2.540517 0.000000 8.221224 4.465057 5.434879 6.471837 3.668353 2.604245 1.525141 3.072439 0.000000 4.510320 2.885879 3.231489 4.372432 3.477233 1.523121 2.517048 2.532328 3.917033 0.000000 9.026443 5.937515 6.815776 7.981004 4.916470 3.949019 2.539337 4.519931 1.527231 5.049577 0.000000 6.717423 3.017167 4.142569 4.383554 1.150023 1.465771 2.439476 2.424855 2.989797 2.456381 4.339639 0.000000 3.983375 3.646679 3.962069 4.538178 3.470051 2.552972 3.581272 3.635480 4.920870 1.387967 6.013293 2.790814 0.000000 3.978141 3.368597 3.213854 4.892991 4.827700 2.515336 3.081690 3.055439 4.521079 1.392244 5.477828 3.751157 2.387006 0.000000 9.022255 6.412752 7.051075 8.560769 6.116784 4.583014 3.103731 4.993001 2.559851 5.443105 1.522895 5.351285 6.557833 5.485595 0.000000 2.695503 4.612886 4.574997 5.190766 4.797720 3.828187 4.728476 4.782580 6.160272 2.416439 7.144651 4.176962 1.387316 2.764742 7.524611 0.000000 2.695776 4.392742 3.939289 5.504798 5.858905 3.800137 4.356424 4.351939 5.839794 2.417792 6.693270 4.872801 2.768261 1.381942 6.600926 2.403154 0.000000 7.013267 1.344034 2.191613 1.306897 3.615189 3.301533 4.743221 2.516355 5.247416 3.685649 6.769499 3.234809 4.033810 4.419592 7.447971 4.987560 5.304604 0.000000 1.725353 4.921781 4.560507 5.635624 5.839115 4.307616 5.036030 5.066384 6.542234 2.784968 7.433908 5.036016 2.392852 2.389946 7.536597 1.382504 1.386383 5.546048 0.000000 6.187200 2.066896 1.309374 1.349754 5.382143 4.305755 5.696080 3.443670 6.496953 4.074728 7.938383 4.763268 4.440864 4.207680 8.285065 4.905348 4.693570 2.076482 5.018325 0.000000 6.483184 4.621209 5.364767 6.478548 3.507291 2.147469 1.093169 3.472026 2.154017 2.690447 2.713781 2.686286 3.433466 3.339874 3.350982 4.488022 4.413493 5.423446 4.890630 6.381277 0.000000 6.464961 4.038871 4.540182 6.130678 4.427580 2.141539 1.092137 2.778213 2.160388 2.693033 2.832637 3.367568 3.934211 2.719741 2.818449 4.876646 3.952459 5.158720 4.876717 5.750799 1.745703 0.000000 7.794225 2.069207 3.205157 3.967063 3.317536 2.178713 2.838501 1.090101 2.795633 3.469064 4.268995 2.585155 4.481409 4.098046 4.911186 5.721645 5.421057 2.772379 6.108287 4.086548 3.814081 3.246536 0.000000 6.733790 2.040261 2.472579 4.174488 4.401054 2.172306 2.693879 1.088841 3.257617 2.865556 4.513880 3.364059 4.155000 2.882042 4.647793 5.135538 4.163040 3.320899 5.132227 3.713570 3.699659 2.492521 1.757108 0.000000 8.626989 4.179313 5.112584 6.222622 4.158540 2.912003 2.166425 2.790210 1.094670 4.285926 2.144633 3.446880 5.425344 4.739479 2.791612 6.659809 6.106147 5.020129 6.941281 6.198844 3.063155 2.481659 2.303309 2.808073 0.000000 8.602487 4.574817 5.714031 6.374131 2.968908 2.797515 2.156083 3.331431 1.093386 4.203717 2.144181 2.607525 4.984462 5.075218 3.481684 6.310356 6.378842 5.091766 6.902820 6.623899 2.552568 3.060147 2.869373 3.818399 1.752921 0.000000 10.069120 6.521284 7.485338 8.508245 5.338195 4.729046 3.464482 5.123798 2.138985 5.965068 1.092355 4.927972 6.905729 6.461545 2.145833 8.099203 7.717258 7.253144 8.450700 8.565794 3.697731 3.825316 4.657439 5.168605 2.466340 2.406931 0.000000 8.880666 6.437007 7.327509 8.402196 4.879244 4.190824 2.777500 5.073828 2.151564 5.126221 1.093877 4.410152 5.896038 5.648527 2.154319 6.970923 6.757870 7.198032 7.344906 8.405467 2.502570 3.201297 4.928388 5.179066 3.047703 2.476784 1.745101 0.000000 4.820837 3.903481 4.473778 4.582482 2.761222 2.780592 3.846177 3.914304 4.980182 2.151493 6.106443 2.419095 1.082057 3.377952 6.878255 2.125344 3.850035 3.985831 3.362933 4.797411 3.623634 4.449775 4.564749 4.647681 5.553990 4.805896 6.900026 5.914369 0.000000 4.813616 3.415904 3.208056 5.187197 5.278282 2.717660 2.973092 2.883348 4.248339 2.156147 5.127775 4.139563 3.377777 1.082264 4.916904 3.846565 2.117894 4.654613 3.359630 4.392166 3.469919 2.304068 3.858671 2.339451 4.281261 4.976141 6.083030 5.470518 4.289450 0.000000 8.123976 6.239207 6.731932 8.378460 6.142903 4.324528 2.857476 4.882321 2.888009 4.901578 2.183522 5.267788 6.003135 4.770648 1.090546 6.829267 5.765018 7.350328 6.719177 7.986342 2.971578 2.312532 5.040038 4.460578 3.238774 3.880581 3.068911 2.506886 6.450507 4.221551 0.000000 9.328780 6.195722 6.769695 8.356162 6.433657 4.742796 3.440866 4.805287 2.799492 5.674061 2.171810 5.618038 6.909062 5.607913 1.091750 7.893253 6.771796 7.279025 7.826725 8.022300 3.973637 3.021038 4.649034 4.310417 2.587571 3.772466 2.535405 3.070098 7.281596 4.879232 1.761749 0.000000 9.839978 7.500309 8.135433 9.644916 7.004974 5.622092 4.109798 6.077793 3.499213 6.441254 2.167457 6.312256 7.499302 6.459292 1.089732 8.423323 7.502330 8.520240 8.418032 9.373477 4.195097 3.845171 5.957407 5.729259 3.761136 4.294105 2.453512 2.515171 7.796862 5.898947 1.752388 1.757948 0.000000 2.845685 5.410557 5.403000 5.675533 5.198405 4.695483 5.615724 5.682315 6.995360 3.392822 7.964051 4.784691 2.143961 3.845657 8.435521 1.080930 3.384229 5.573453 2.142909 5.536548 5.273993 5.860431 6.563888 6.129237 7.552750 7.032104 8.891967 7.699372 2.441615 4.927446 7.755666 8.861479 9.303525 0.000000 2.843629 5.072060 4.418861 6.176310 6.868158 4.656136 5.054800 5.028456 6.490722 3.395415 7.236488 5.841097 3.849087 2.140968 6.927659 3.383211 1.080873 6.070006 2.145837 5.195104 5.164761 4.455212 6.093073 4.633496 6.670401 7.144110 8.269145 7.358101 4.930834 2.434958 6.028855 7.021506 7.779482 4.278222 0.000000 7.696045 2.138093 3.220674 2.133973 3.003607 3.446429 4.803467 2.863841 5.088090 4.099182 6.606008 2.940098 4.337700 5.058640 7.477961 5.431980 6.024768 1.079670 6.179750 3.134598 5.422631 5.413101 2.788275 3.835222 4.924795 4.715179 6.977010 6.987369 4.031927 5.324703 7.496605 7.369711 8.514171 5.927099 6.870214 0.000000 6.154764 3.106349 2.089438 2.141436 6.397566 5.250548 6.604010 4.426850 7.476684 4.822961 8.883165 5.773798 5.099374 4.742877 9.129790 5.308548 4.965373 3.116985 5.242503 1.078579 7.259995 6.556665 5.109911 4.551214 7.165349 7.658829 9.544075 9.349367 5.539616 4.926143 8.765094 8.839396 10.211447 5.874400 5.307956 4.145433 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3613569 0.2208723 0.1659938 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.475469 0.000000 5.900071 1.360640 0.000000 6.842367 2.193375 2.263564 0.000000 7.499265 3.802247 5.014756 4.751784 0.000000 6.083999 2.521991 3.411561 4.385196 2.623488 0.000000 6.794919 3.863157 4.662775 5.882107 3.439603 1.561608 0.000000 6.763036 1.449931 2.441041 3.609352 3.414065 1.565861 2.559045 0.000000 8.319117 4.498011 5.491561 6.519462 3.692142 2.624220 1.534244 3.093529 0.000000 4.548942 2.909512 3.267884 4.394435 3.494277 1.535618 2.547010 2.546704 3.953121 0.000000 9.157944 5.984447 6.888989 8.040560 4.940353 3.978859 2.558233 4.554184 1.536654 5.098588 0.000000 6.768081 3.041075 4.187631 4.407838 1.152923 1.471148 2.455456 2.445283 3.011047 2.472357 4.364366 0.000000 4.020364 3.590028 3.906628 4.439894 3.480452 2.566010 3.654721 3.613550 4.992345 1.395062 6.115808 2.803059 0.000000 4.015820 3.451952 3.320693 4.988823 4.852389 2.533844 3.082649 3.102049 4.536755 1.398907 5.496110 3.773969 2.401008 0.000000 9.177767 6.479534 7.143759 8.644619 6.156793 4.630352 3.135577 5.042268 2.577189 5.509802 1.532815 5.392989 6.679907 5.518835 0.000000 2.725996 4.557272 4.505255 5.074718 4.813522 3.848760 4.809679 4.765928 6.241722 2.427982 7.263422 4.195762 1.393892 2.781506 7.666489 0.000000 2.725943 4.446501 4.003114 5.563860 5.886547 3.824235 4.384155 4.385007 5.877176 2.428565 6.742238 4.899769 2.783576 1.389036 6.667948 2.418304 0.000000 6.997821 1.354846 2.216674 1.319429 3.622655 3.323103 4.776346 2.540968 5.281091 3.701201 6.813708 3.248926 3.948805 4.498650 7.514407 4.899866 5.354244 0.000000 1.757017 4.910088 4.538492 5.594453 5.858240 4.327088 5.092809 5.067428 6.603477 2.791927 7.523710 5.056176 2.400475 2.398456 7.649748 1.388535 1.391971 5.517958 0.000000 6.147898 2.091914 1.321514 1.362568 5.414985 4.351070 5.754326 3.481452 6.555154 4.108166 8.012241 4.802652 4.360097 4.318765 8.382119 4.801300 4.763289 2.097503 4.982442 0.000000 6.596914 4.655801 5.422636 6.519785 3.519903 2.155606 1.094317 3.489950 2.162966 2.720987 2.730014 2.695861 3.538914 3.326230 3.380970 4.603556 4.437846 5.451699 4.965738 6.437891 0.000000 6.560446 4.072139 4.595417 6.178675 4.444487 2.152452 1.091855 2.790511 2.167437 2.719916 2.857446 3.381491 4.003500 2.716697 2.859623 4.958187 3.980946 5.192120 4.936610 5.809746 1.751365 0.000000 7.824083 2.077899 3.232197 4.004983 3.346640 2.191867 2.850309 1.089856 2.809368 3.485085 4.293653 2.609218 4.467659 4.138011 4.946200 5.711637 5.452441 2.799645 6.112637 4.122259 3.826612 3.249938 0.000000 6.736233 2.047760 2.488490 4.205539 4.422357 2.180445 2.713045 1.088855 3.292474 2.859642 4.565874 3.380967 4.121016 2.904145 4.714530 5.101850 4.170698 3.343632 5.110176 3.741046 3.715500 2.505338 1.768693 0.000000 8.703803 4.211312 5.164210 6.276822 4.191996 2.932849 2.171285 2.810220 1.096329 4.316389 2.154402 3.474960 5.473581 4.759419 2.801591 6.715458 6.139122 5.061130 6.985001 6.256852 3.068995 2.478541 2.319632 2.844904 0.000000 8.687779 4.588183 5.752323 6.399494 2.983687 2.803483 2.160681 3.337425 1.094802 4.228737 2.156140 2.616367 5.041713 5.085143 3.501122 6.377089 6.407875 5.103987 6.951393 6.661077 2.561183 3.063397 2.871145 3.838681 1.758192 0.000000 10.196049 6.563604 7.555101 8.562843 5.356519 4.756934 3.483389 5.156864 2.148500 6.011838 1.094904 4.948430 6.998410 6.484600 2.156162 8.208413 7.767746 7.292367 8.535585 8.635272 3.713152 3.851433 4.682092 5.225372 2.482875 2.416712 0.000000 9.015290 6.477076 7.393764 8.450772 4.894814 4.210416 2.788108 5.101236 2.159617 5.166136 1.096458 4.425472 6.006231 5.648465 2.164234 7.099740 6.793905 7.232445 7.434915 8.470349 2.511067 3.218569 4.949048 5.219420 3.057330 2.492415 1.751815 0.000000 4.862195 3.801654 4.378911 4.416311 2.760717 2.782819 3.926731 3.866793 5.057778 2.154986 6.222549 2.419563 1.083067 3.389849 7.010798 2.136231 3.866489 3.836771 3.374957 4.663067 3.751059 4.521681 4.526262 4.596874 5.600310 4.870962 7.003252 6.049205 0.000000 4.852754 3.555958 3.390741 5.351816 5.303038 2.733457 2.930321 2.963322 4.229910 2.161778 5.096076 4.161135 3.391111 1.083021 4.891773 3.864058 2.126933 4.790596 3.370576 4.579281 3.398921 2.241933 3.923368 2.409078 4.282205 4.959606 6.065105 5.411747 4.299219 0.000000 8.284389 6.301249 6.819050 8.457820 6.180207 4.365561 2.881773 4.922979 2.898060 4.964183 2.191223 5.305489 6.130039 4.792482 1.093503 6.978783 5.826775 7.412103 6.836421 8.078915 2.998920 2.346701 5.065427 4.510880 3.236722 3.895343 3.079059 2.515672 6.589563 4.170889 0.000000 9.480083 6.267790 6.868230 8.449255 6.477160 4.796417 3.476330 4.859542 2.814754 5.746549 2.179641 5.664357 7.020881 5.659978 1.095151 8.023378 6.851494 7.353126 7.938190 8.127313 4.006334 3.067084 4.685794 4.388542 2.594839 3.786260 2.541392 3.079844 7.394873 4.888429 1.768049 0.000000 10.006955 7.569596 8.232223 9.730347 7.041317 5.668792 4.141159 6.129723 3.518631 6.508035 2.178084 6.351378 7.628164 6.490393 1.092921 8.575744 7.570374 8.587615 8.538977 9.474079 4.223274 3.888044 5.996021 5.800873 3.777646 4.316020 2.466802 2.524672 7.939605 5.869304 1.760404 1.766236 0.000000 2.865587 5.327177 5.296693 5.498677 5.218708 4.719689 5.713916 5.655928 7.094438 3.408288 8.109848 4.808046 2.155213 3.863689 8.603892 1.082199 3.397989 5.444132 2.147930 5.376276 5.418156 5.956814 6.545270 6.087057 7.618566 7.117241 9.026507 7.864681 2.462324 4.946151 7.933813 9.010054 9.487564 0.000000 2.862279 5.156636 4.521649 6.278351 6.900576 4.685929 5.074215 5.080252 6.522518 3.410158 7.272747 5.873014 3.865673 2.152488 6.979441 3.396707 1.082158 6.154176 2.149939 5.311385 5.171658 4.475038 6.141247 4.662738 6.703897 7.169423 8.310700 7.375299 4.948526 2.452585 6.070270 7.094208 7.830143 4.288493 0.000000 7.676987 2.143091 3.244288 2.147427 2.994165 3.450476 4.819196 2.880322 5.107826 4.099306 6.632710 2.935862 4.249424 5.113297 7.525695 5.344256 6.056463 1.079171 6.144988 3.155684 5.430703 5.429190 2.815730 3.854797 4.958441 4.715012 7.000030 7.002901 3.878621 5.427195 7.538515 7.425936 8.561592 5.802892 6.932080 0.000000 6.103799 3.132390 2.099696 2.153452 6.430956 5.298521 6.666341 4.465779 7.538213 4.859922 8.962254 5.814546 5.020739 4.862012 9.234242 5.198723 5.045127 3.138209 5.205789 1.079109 7.321671 6.621765 5.145860 4.580343 7.225457 7.698423 9.618495 9.419405 5.407657 5.125615 8.866141 8.952557 10.320520 5.698330 5.442239 4.167272 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3634282 0.2157209 0.1633550 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= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1619.3383929007 37 37 37 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 -0.0412491836 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1622.7202767250 37 37 37 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 -0.0415921820 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1623.8596674179 37 37 37 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 -0.0417058218 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1622.6002148766 37 37 37 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 -0.0415428908 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1623.4373764116 37 37 37 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 -0.0415935714 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1623.6333911743 37 37 37 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 -0.0415971081 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1624.6130157112 37 37 37 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 -0.0416537437 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1623.6078677948 37 37 37 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 -0.0415967807 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1623.8873177944 37 37 37 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 -0.0416227013 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1624.1661831328 37 37 37 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 -0.0416507821 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1624.3514758728 37 37 37 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 -0.0416622168 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1624.4051902625 37 37 37 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 -0.0416649887 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1624.4376076654 37 37 37 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 -0.0416680567 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1624.4635340317 37 37 37 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 -0.0416707612 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1624.4496925633 37 37 37 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 -0.0416695718 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= 550 RedAO= T EigKep= 1.11D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.41D-07 NBFU= 548 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= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1260.76746204892 -1260.38963335739 0.377828691531 -1261.24916853223 -0.859535174839 -1261.25549665098 -0.006328118758 -1261.28246343813 -0.026966787151 -1261.28386369748 -0.001400259345 -1261.28405413789 -0.000190440413 -1261.28406337666 -0.000009238763 -1261.28406448811 -0.000001111456 -1261.28406466898 -0.000000180872 -1261.28406468067 -0.000000011690 -1261.28406468185 -0.000000001176 -1261.28406468196 -0.000000000116 -1261.28406468205 -0.000000000090 -1261.28406468209 -0.000000000030 -1261.28406468 15 1.257240934055e+03 -6.224325454127e+03 2.070576724237e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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. -1.36253417e+00 -1.11497205e+00 -9.72367087e-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 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011453927 0.009176274 0.000096235 0.011712683 -0.000910692 0.002472648 -0.003409919 0.011683581 -0.014869356 -0.011149832 -0.008861210 0.006498331 0.001028250 -0.003114971 0.005803287 0.000600774 0.000086719 0.003339530 0.001658046 0.003743248 -0.002026491 0.008281384 -0.000882836 -0.005337195 0.001325419 -0.002893893 0.000849315 0.000154725 0.000668532 -0.000316930 0.002681309 -0.000320553 0.001517956 -0.000357529 0.001076221 -0.001393933 0.000671838 -0.002274796 0.005018724 0.002753878 0.000055592 -0.004985235 0.000913540 0.002460980 -0.002654899 -0.001957100 -0.000124251 0.005218620 -0.000473107 0.001941727 -0.004985155 0.010284067 -0.007115084 0.011442437 0.004906337 -0.003910963 -0.000246372 -0.016983966 -0.001545689 -0.005655871 0.000017326 0.000443137 0.000950230 -0.000267508 -0.000234816 -0.000280051 -0.000209399 -0.000380083 0.000620722 -0.000612006 0.000606916 -0.000097838 -0.000383757 -0.000552856 -0.001128275 -0.000615493 -0.000602536 0.000999390 0.001569239 -0.001062734 0.000048853 -0.000107206 0.001192110 0.001438688 0.000778753 -0.000787103 0.000348762 0.000267418 -0.000425062 -0.000362601 -0.001580875 0.001211859 0.000053466 -0.000396287 -0.001670774 -0.001666820 0.002004861 0.001146904 -0.000205707 -0.000877341 0.000513077 0.000665695 -0.000726862 0.000754172 -0.000624602 0.000442302 0.000837729 -0.000247147 -0.000490036 0.000072121 -0.000298412 0.016983966 0.004238084 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1261.28665967036 -1261.28666063269 -0.000000962330 -1261.28666064206 -0.000000009374 -1261.28666064504 -0.000000002975 -1261.28666064675 -0.000000001716 -1261.28666064677 -0.000000000016 -1261.28666064701 -0.000000000237 -1261.28666064688 0.000000000131 -1261.28666064688 -0.000000000005 -1261.28666065 9 1.256698985146e+03 -6.202296255297e+03 2.059902586512e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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) PT55047.700S Tue Jul 27 10:20:22 2021 -1.43056726e+00 -1.09454573e+00 -9.52454543e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1261.2866606 4.735E-9 6.893E-6 4.5113955,-4.5680428,0.0566473,-2.2265675,-4.3474083,3.2505827 C01 [X(C15H17Cl1N4)] 1.5780445 0.6983545 -1.0834202 -0.000002454 0.000002522 0.000000110 0.000025580 -0.000005752 0.000029775 -0.000019873 -0.000000502 -0.000011042 -0.000009529 -0.000010208 0.000006614 -0.000000655 0.000000442 -0.000002208 0.000004475 0.000001279 -0.000006201 -0.000000693 -0.000010897 0.000001463 -0.000028868 0.000003126 0.000001013 -0.000001189 0.000012145 0.000001830 0.000004824 -0.000001323 0.000001306 -0.000007489 -0.000001871 -0.000005529 -0.000000223 -0.000003260 0.000004454 0.000001505 -0.000002488 -0.000001002 0.000001484 -0.000001831 0.000000689 -0.000001040 -0.000006828 0.000009705 -0.000004638 0.000002843 0.000001873 -0.000005347 0.000005318 -0.000001573 0.000014543 0.000013754 -0.000018590 0.000000649 0.000000328 -0.000001440 0.000009382 0.000013122 -0.000007408 -0.000000645 0.000002424 0.000000282 0.000002688 0.000003243 -0.000001611 0.000006876 -0.000000279 -0.000001727 0.000005423 -0.000003913 -0.000003830 -0.000000204 -0.000003597 -0.000000987 0.000001563 -0.000004065 0.000001282 0.000001512 -0.000001908 0.000001582 0.000002438 0.000000355 0.000002625 -0.000000318 -0.000000242 0.000001790 0.000000797 0.000000302 -0.000001579 -0.000001061 0.000002132 -0.000001647 0.000001210 0.000000065 -0.000001614 0.000001699 0.000002282 -0.000000130 0.000001461 -0.000001562 0.000000710 0.000002925 -0.000001160 -0.000001286 -0.000005318 -0.000003659 0.000002699 -0.000001488 -0.000000338 -0.000000400 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES20 PAULAPLA Optimization myclobutanil CONF20 gas EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization myclobutanil CONF20 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/myclobutanil/gas/CONF20/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 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.757 1.3606 1.4499 1.3548 1.3215 1.3194 1.3626 1.1529 1.5616 1.5659 1.5356 1.4711 1.5342 1.0943 1.0919 1.0899 1.0889 1.5367 1.0963 1.0948 1.3951 1.3989 1.5328 1.0949 1.0965 1.3939 1.0831 1.389 1.083 1.0935 1.0952 1.0929 1.3885 1.0822 1.392 1.0822 1.0792 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 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 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 120.5415 109.4337 129.8704 102.5001 102.8887 109.8195 110.6391 108.0855 110.3915 107.2106 110.606 115.9126 107.1968 107.0925 109.6104 110.1064 106.4724 113.4393 108.974 106.6634 109.9503 109.1179 108.5457 112.8281 110.146 109.4034 108.6631 108.885 106.7222 122.1518 119.3418 118.4882 114.2001 108.2884 109.06 109.1428 109.6833 106.1492 121.0501 120.3023 118.647 121.172 120.6212 118.1939 112.0074 110.9781 110.988 107.7679 107.2499 107.6487 119.2482 120.4921 120.259 119.1836 120.6527 120.1594 110.1977 122.9995 126.8013 119.6783 119.4652 120.8557 114.9781 121.6797 123.3412 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 5 5 12 12 6 6 4 4 -1 -2 179.8225 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.4682 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 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 16 -176.2975 -0.3857 99.5839 -137.5741 -20.5742 -75.3907 47.4513 164.4512 0.4415 -179.1408 175.8528 -3.7295 0.2191 -179.4357 -0.2842 179.2783 0.0347 179.6831 -58.2638 178.9869 65.0515 179.6278 56.8785 -57.0569 58.3875 -64.3617 -178.2972 -170.5838 67.1143 -51.8288 -48.3281 -170.6301 70.4268 72.2168 -50.0851 -169.0282 -121.9373 59.6403 116.2902 -62.1322 -2.2002 179.3774 -172.0534 66.3289 -50.6817 -50.584 -172.2017 70.7877 66.2224 -55.3953 -172.4059 -63.8711 174.3141 59.2196 58.5814 -63.2334 -178.3278 174.4637 52.649 -62.4455 -178.9415 0.7604 -0.5062 179.1956 179.0226 0.3517 0.5423 -178.1286 64.7718 -55.7243 -175.3852 -173.8843 65.6196 -54.0413 -57.9804 -178.4766 61.8626 0.183 179.8899 -179.5236 0.1832 -0.2529 -179.4992 178.4494 -0.7969 179.8099 0.1189 0.1024 -179.5887 -179.776 -0.0843 -0.5259 179.1658 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00112 0.00172 0.00224 0.00314 0.00353 0.00404 0.00552 0.00730 0.01560 0.01716 0.01764 0.02108 0.02198 0.02344 0.02525 0.02631 0.02808 0.02976 0.03441 0.03680 0.03707 0.03852 0.03921 0.03946 0.04140 0.04345 0.04592 0.04647 0.05189 0.05774 0.05834 0.06310 0.06726 0.07217 0.07230 0.07323 0.07765 0.08072 0.08358 0.08417 0.10219 0.10921 0.11147 0.11408 0.11669 0.11806 0.12091 0.12120 0.12281 0.12926 0.13441 0.14020 0.15953 0.16054 0.17320 0.17954 0.18454 0.19019 0.19698 0.19851 0.20828 0.21934 0.22356 0.22928 0.23452 0.25293 0.25666 0.25780 0.26000 0.27877 0.27992 0.28844 0.30092 0.31191 0.31829 0.32272 0.32380 0.32803 0.32912 0.33042 0.33178 0.33221 0.33787 0.33919 0.34098 0.34185 0.34278 0.34878 0.35978 0.36104 0.36227 0.36360 0.36899 0.37045 0.38245 0.41167 0.41459 0.42825 0.45893 0.46629 0.46864 0.50767 0.50976 0.60212 1.24719 Angle between quadratic step and forces= 74.34 degrees. 1 2 0.00021844 0.00000003 0.00000003 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 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 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 3.32028 2.57124 2.73997 2.56029 2.49730 2.49336 2.57488 2.17871 2.95101 2.95905 2.90190 2.78007 2.89930 2.06796 2.06331 2.05953 2.05764 2.90385 2.07176 2.06888 2.63628 2.64355 2.89660 2.06907 2.07200 2.63407 2.04670 2.62490 2.04661 2.06642 2.06953 2.06532 2.62395 2.04506 2.63044 2.04498 2.03934 2.03922 2.10385 1.90998 2.26667 1.78896 1.79575 1.91671 1.93102 1.88645 1.92670 1.87118 1.93044 2.02306 1.87094 1.86912 1.91306 1.92172 1.85829 1.97989 1.90195 1.86163 1.91899 1.90447 1.89448 1.96922 1.92241 1.90945 1.89653 1.90040 1.86265 2.13195 2.08291 2.06801 1.99317 1.88999 1.90346 1.90490 1.91434 1.85265 2.11272 2.09967 2.07078 2.11485 2.10524 2.06287 1.95490 1.93693 1.93711 1.88090 1.87186 1.87882 2.08127 2.10298 2.09892 2.08015 2.10579 2.09718 1.92331 2.14675 2.21310 2.08878 2.08506 2.10933 2.00675 2.12371 2.15271 3.13850 3.18467 -3.07697 -0.00673 1.73807 -2.40112 -0.35909 -1.31582 0.82818 2.87022 0.00771 -3.12660 3.06921 -0.06509 0.00382 -3.13174 -0.00496 3.12900 0.00061 3.13606 -1.01690 3.12391 1.13536 3.13510 0.99272 -0.99583 1.01905 -1.12332 -3.11187 -2.97725 1.17137 -0.90458 -0.84349 -2.97806 1.22918 1.26042 -0.87415 -2.95010 -2.12821 1.04092 2.02965 -1.08441 -0.03840 3.13073 -3.00290 1.15766 -0.88456 -0.88286 -3.00549 1.23548 1.15580 -0.96683 -3.00905 -1.11476 3.04235 1.03358 1.02244 -1.10363 -3.11241 3.04497 0.91890 -1.08988 -3.12312 0.01327 -0.00883 3.12755 3.12453 0.00614 0.00946 -3.10893 1.13048 -0.97257 -3.06105 -3.03485 1.14528 -0.94320 -1.01195 -3.11500 1.07971 0.00319 3.13967 -3.13328 0.00320 -0.00441 -3.13285 3.11453 -0.01391 3.13828 0.00207 0.00179 -3.13441 -3.13768 -0.00147 -0.00918 3.12703 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00008 -0.00006 -0.00004 -0.00003 0.00002 0.00002 -0.00000 -0.00003 -0.00001 -0.00000 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00006 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00005 -0.00005 0.00004 -0.00008 0.00001 -0.00000 0.00003 0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00003 0.00003 0.00003 0.00005 -0.00008 -0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00008 0.00004 -0.00024 -0.00028 -0.00033 -0.00038 -0.00042 -0.00047 -0.00003 0.00000 0.00009 0.00013 -0.00003 -0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00004 -0.00005 -0.00002 -0.00007 -0.00008 -0.00005 -0.00007 -0.00008 -0.00005 -0.00019 -0.00018 -0.00009 -0.00016 -0.00015 -0.00006 -0.00019 -0.00018 -0.00008 0.00002 0.00005 -0.00001 0.00001 0.00003 0.00005 0.00008 0.00007 0.00009 0.00008 0.00007 0.00010 0.00004 0.00003 0.00005 0.00004 0.00003 0.00005 0.00004 0.00004 0.00006 0.00000 -0.00000 0.00002 0.00002 0.00003 -0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00018 -0.00019 -0.00019 -0.00017 -0.00018 -0.00018 -0.00020 -0.00021 -0.00021 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00008 -0.00006 -0.00004 -0.00003 0.00002 0.00002 -0.00000 -0.00003 -0.00001 -0.00000 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00006 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00005 -0.00005 0.00004 -0.00008 0.00001 -0.00000 0.00003 0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00003 0.00003 0.00003 0.00005 -0.00008 -0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00008 0.00004 -0.00024 -0.00028 -0.00033 -0.00038 -0.00042 -0.00047 -0.00003 0.00000 0.00009 0.00013 -0.00003 -0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00004 -0.00005 -0.00002 -0.00007 -0.00008 -0.00005 -0.00007 -0.00008 -0.00005 -0.00019 -0.00018 -0.00009 -0.00016 -0.00015 -0.00006 -0.00019 -0.00018 -0.00008 0.00002 0.00005 -0.00001 0.00001 0.00003 0.00005 0.00008 0.00007 0.00009 0.00008 0.00007 0.00010 0.00004 0.00003 0.00005 0.00004 0.00003 0.00005 0.00004 0.00004 0.00006 0.00000 -0.00000 0.00002 0.00002 0.00003 -0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00018 -0.00019 -0.00019 -0.00017 -0.00018 -0.00018 -0.00020 -0.00021 -0.00021 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 3.32030 2.57131 2.73991 2.56025 2.49727 2.49338 2.57490 2.17871 2.95098 2.95904 2.90189 2.78008 2.89928 2.06797 2.06332 2.05955 2.05765 2.90383 2.07177 2.06889 2.63629 2.64355 2.89658 2.06908 2.07201 2.63409 2.04671 2.62491 2.04662 2.06643 2.06954 2.06533 2.62396 2.04506 2.63045 2.04498 2.03934 2.03922 2.10381 1.90996 2.26672 1.78895 1.79573 1.91673 1.93102 1.88645 1.92670 1.87115 1.93043 2.02307 1.87093 1.86915 1.91307 1.92171 1.85826 1.97990 1.90197 1.86168 1.91895 1.90451 1.89440 1.96923 1.92241 1.90948 1.89653 1.90039 1.86262 2.13196 2.08291 2.06800 1.99318 1.88999 1.90346 1.90490 1.91434 1.85263 2.11273 2.09968 2.07077 2.11486 2.10524 2.06286 1.95492 1.93695 1.93711 1.88089 1.87184 1.87881 2.08128 2.10296 2.09894 2.08014 2.10576 2.09721 1.92334 2.14680 2.21302 2.08878 2.08507 2.10933 2.00676 2.12372 2.15269 3.13848 3.18469 -3.07705 -0.00669 1.73783 -2.40140 -0.35942 -1.31619 0.82776 2.86974 0.00767 -3.12659 3.06930 -0.06496 0.00379 -3.13175 -0.00495 3.12897 0.00062 3.13605 -1.01694 3.12386 1.13534 3.13503 0.99264 -0.99588 1.01899 -1.12340 -3.11192 -2.97744 1.17118 -0.90467 -0.84365 -2.97821 1.22912 1.26024 -0.87433 -2.95018 -2.12818 1.04097 2.02963 -1.08440 -0.03837 3.13078 -3.00282 1.15773 -0.88447 -0.88277 -3.00541 1.23558 1.15584 -0.96680 -3.00900 -1.11472 3.04238 1.03363 1.02248 -1.10359 -3.11235 3.04497 0.91889 -1.08986 -3.12310 0.01330 -0.00884 3.12756 3.12451 0.00612 0.00947 -3.10893 1.13030 -0.97276 -3.06124 -3.03503 1.14509 -0.94338 -1.01215 -3.11522 1.07949 0.00320 3.13967 -3.13328 0.00319 -0.00441 -3.13285 3.11452 -0.01391 3.13827 0.00207 0.00179 -3.13442 -3.13768 -0.00147 -0.00918 3.12703 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001127 0.000218 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.845505e-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 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.757 1.3606 1.4499 1.3548 1.3215 1.3194 1.3626 1.1529 1.5616 1.5659 1.5356 1.4711 1.5342 1.0943 1.0919 1.0899 1.0889 1.5367 1.0963 1.0948 1.3951 1.3989 1.5328 1.0949 1.0965 1.3939 1.0831 1.389 1.083 1.0935 1.0952 1.0929 1.3885 1.0822 1.392 1.0822 1.0792 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 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 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 120.5415 109.4337 129.8704 102.5001 102.8887 109.8195 110.6391 108.0855 110.3915 107.2106 110.606 115.9126 107.1968 107.0925 109.6104 110.1064 106.4724 113.4393 108.974 106.6634 109.9503 109.1179 108.5457 112.8281 110.146 109.4034 108.6631 108.885 106.7222 122.1518 119.3418 118.4882 114.2001 108.2884 109.06 109.1428 109.6833 106.1492 121.0501 120.3023 118.647 121.172 120.6212 118.1939 112.0074 110.9781 110.988 107.7679 107.2499 107.6487 119.2482 120.4921 120.259 119.1836 120.6527 120.1594 110.1977 122.9995 126.8013 119.6783 119.4652 120.8557 114.9781 121.6797 123.3412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 5 12 6 4 -1 179.8225 -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 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 -176.2975 -0.3857 99.5839 -137.5741 -20.5742 -75.3907 47.4513 164.4512 0.4415 -179.1408 175.8528 -3.7295 0.2191 -179.4357 -0.2842 179.2783 0.0347 179.6831 -58.2638 178.9869 65.0515 179.6278 56.8785 -57.0569 58.3875 -64.3617 -178.2972 -170.5838 67.1143 -51.8288 -48.3281 -170.6301 70.4268 72.2168 -50.0851 -169.0282 -121.9373 59.6403 116.2902 -62.1322 -2.2002 179.3774 -172.0534 66.3289 -50.6817 -50.584 -172.2017 70.7877 66.2224 -55.3953 -172.4059 -63.8711 174.3141 59.2196 58.5814 -63.2334 -178.3278 174.4637 52.649 -62.4455 -178.9415 0.7604 -0.5062 179.1956 179.0226 0.3517 0.5423 -178.1286 64.7718 -55.7243 -175.3852 -173.8843 65.6196 -54.0413 -57.9804 -178.4766 61.8626 0.183 179.8899 -179.5236 0.1832 -0.2529 -179.4992 178.4494 -0.7969 179.8099 0.1189 0.1024 -179.5887 -179.776 -0.0843 -0.5259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1624.4496925633 37 37 37 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 -0.0416695718 0.000000 6.475469 0.000000 5.900071 1.360640 0.000000 6.842367 2.193375 2.263564 0.000000 7.499265 3.802247 5.014756 4.751784 0.000000 6.083999 2.521991 3.411561 4.385196 2.623488 0.000000 6.794919 3.863157 4.662775 5.882107 3.439603 1.561608 0.000000 6.763036 1.449931 2.441041 3.609352 3.414065 1.565861 2.559045 0.000000 8.319117 4.498011 5.491561 6.519462 3.692142 2.624220 1.534244 3.093529 0.000000 4.548942 2.909512 3.267884 4.394435 3.494277 1.535618 2.547010 2.546704 3.953121 0.000000 9.157944 5.984447 6.888989 8.040560 4.940353 3.978859 2.558233 4.554184 1.536654 5.098588 0.000000 6.768081 3.041075 4.187631 4.407838 1.152923 1.471148 2.455456 2.445283 3.011047 2.472357 4.364366 0.000000 4.020364 3.590028 3.906628 4.439894 3.480452 2.566010 3.654721 3.613550 4.992345 1.395062 6.115808 2.803059 0.000000 4.015820 3.451952 3.320693 4.988823 4.852389 2.533844 3.082649 3.102049 4.536755 1.398907 5.496110 3.773969 2.401008 0.000000 9.177767 6.479534 7.143759 8.644619 6.156793 4.630352 3.135577 5.042268 2.577189 5.509802 1.532815 5.392989 6.679907 5.518835 0.000000 2.725996 4.557272 4.505255 5.074718 4.813522 3.848760 4.809679 4.765928 6.241722 2.427982 7.263422 4.195762 1.393892 2.781506 7.666489 0.000000 2.725943 4.446501 4.003114 5.563860 5.886547 3.824235 4.384155 4.385007 5.877176 2.428565 6.742238 4.899769 2.783576 1.389036 6.667948 2.418304 0.000000 6.997821 1.354846 2.216674 1.319429 3.622655 3.323103 4.776346 2.540968 5.281091 3.701201 6.813708 3.248926 3.948805 4.498650 7.514407 4.899866 5.354244 0.000000 1.757017 4.910088 4.538492 5.594453 5.858240 4.327088 5.092809 5.067428 6.603477 2.791927 7.523710 5.056176 2.400475 2.398456 7.649748 1.388535 1.391971 5.517958 0.000000 6.147898 2.091914 1.321514 1.362568 5.414985 4.351070 5.754326 3.481452 6.555154 4.108166 8.012241 4.802652 4.360097 4.318765 8.382119 4.801300 4.763289 2.097503 4.982442 0.000000 6.596914 4.655801 5.422636 6.519785 3.519903 2.155606 1.094317 3.489950 2.162966 2.720987 2.730014 2.695861 3.538914 3.326230 3.380970 4.603556 4.437846 5.451699 4.965738 6.437891 0.000000 6.560446 4.072139 4.595417 6.178675 4.444487 2.152452 1.091855 2.790511 2.167437 2.719916 2.857446 3.381491 4.003500 2.716697 2.859623 4.958187 3.980946 5.192120 4.936610 5.809746 1.751365 0.000000 7.824083 2.077899 3.232197 4.004983 3.346640 2.191867 2.850309 1.089856 2.809368 3.485085 4.293653 2.609218 4.467659 4.138011 4.946200 5.711637 5.452441 2.799645 6.112637 4.122259 3.826612 3.249938 0.000000 6.736233 2.047760 2.488490 4.205539 4.422357 2.180445 2.713045 1.088855 3.292474 2.859642 4.565874 3.380967 4.121016 2.904145 4.714530 5.101850 4.170698 3.343632 5.110176 3.741046 3.715500 2.505338 1.768693 0.000000 8.703803 4.211312 5.164210 6.276822 4.191996 2.932849 2.171285 2.810220 1.096329 4.316389 2.154402 3.474960 5.473581 4.759419 2.801591 6.715458 6.139122 5.061130 6.985001 6.256852 3.068995 2.478541 2.319632 2.844904 0.000000 8.687779 4.588183 5.752323 6.399494 2.983687 2.803483 2.160681 3.337425 1.094802 4.228737 2.156140 2.616367 5.041713 5.085143 3.501122 6.377089 6.407875 5.103987 6.951393 6.661077 2.561183 3.063397 2.871145 3.838681 1.758192 0.000000 10.196049 6.563604 7.555101 8.562843 5.356519 4.756934 3.483389 5.156864 2.148500 6.011838 1.094904 4.948430 6.998410 6.484600 2.156162 8.208413 7.767746 7.292367 8.535585 8.635272 3.713152 3.851433 4.682092 5.225372 2.482875 2.416712 0.000000 9.015290 6.477076 7.393764 8.450772 4.894814 4.210416 2.788108 5.101236 2.159617 5.166136 1.096458 4.425472 6.006231 5.648465 2.164234 7.099740 6.793905 7.232445 7.434915 8.470349 2.511067 3.218569 4.949048 5.219420 3.057330 2.492415 1.751815 0.000000 4.862195 3.801654 4.378911 4.416311 2.760717 2.782819 3.926731 3.866793 5.057778 2.154986 6.222549 2.419563 1.083067 3.389849 7.010798 2.136231 3.866489 3.836771 3.374957 4.663067 3.751059 4.521681 4.526262 4.596874 5.600310 4.870962 7.003252 6.049205 0.000000 4.852754 3.555958 3.390741 5.351816 5.303038 2.733457 2.930321 2.963322 4.229910 2.161778 5.096076 4.161135 3.391111 1.083021 4.891773 3.864058 2.126933 4.790596 3.370576 4.579281 3.398921 2.241933 3.923368 2.409078 4.282205 4.959606 6.065105 5.411747 4.299219 0.000000 8.284389 6.301249 6.819050 8.457820 6.180207 4.365561 2.881773 4.922979 2.898060 4.964183 2.191223 5.305489 6.130039 4.792482 1.093503 6.978783 5.826775 7.412103 6.836421 8.078915 2.998920 2.346701 5.065427 4.510880 3.236722 3.895343 3.079059 2.515672 6.589563 4.170889 0.000000 9.480083 6.267790 6.868230 8.449255 6.477160 4.796417 3.476330 4.859542 2.814754 5.746549 2.179641 5.664357 7.020881 5.659978 1.095151 8.023378 6.851494 7.353126 7.938190 8.127313 4.006334 3.067084 4.685794 4.388542 2.594839 3.786260 2.541392 3.079844 7.394873 4.888429 1.768049 0.000000 10.006955 7.569596 8.232223 9.730347 7.041317 5.668792 4.141159 6.129723 3.518631 6.508035 2.178084 6.351378 7.628164 6.490393 1.092921 8.575744 7.570374 8.587615 8.538977 9.474079 4.223274 3.888044 5.996021 5.800873 3.777646 4.316020 2.466802 2.524672 7.939605 5.869304 1.760404 1.766236 0.000000 2.865587 5.327177 5.296693 5.498677 5.218708 4.719689 5.713916 5.655928 7.094438 3.408288 8.109848 4.808046 2.155213 3.863689 8.603892 1.082199 3.397989 5.444132 2.147930 5.376276 5.418156 5.956814 6.545270 6.087057 7.618566 7.117241 9.026507 7.864681 2.462324 4.946151 7.933813 9.010054 9.487564 0.000000 2.862279 5.156636 4.521649 6.278351 6.900576 4.685929 5.074215 5.080252 6.522518 3.410158 7.272747 5.873014 3.865673 2.152488 6.979441 3.396707 1.082158 6.154176 2.149939 5.311385 5.171658 4.475038 6.141247 4.662738 6.703897 7.169423 8.310700 7.375299 4.948526 2.452585 6.070270 7.094208 7.830143 4.288493 0.000000 7.676987 2.143091 3.244288 2.147427 2.994165 3.450476 4.819196 2.880322 5.107826 4.099306 6.632710 2.935862 4.249424 5.113297 7.525695 5.344256 6.056463 1.079171 6.144988 3.155684 5.430703 5.429190 2.815730 3.854797 4.958441 4.715012 7.000030 7.002901 3.878621 5.427195 7.538515 7.425936 8.561592 5.802892 6.932080 0.000000 6.103799 3.132390 2.099696 2.153452 6.430956 5.298521 6.666341 4.465779 7.538213 4.859922 8.962254 5.814546 5.020739 4.862012 9.234242 5.198723 5.045127 3.138209 5.205789 1.079109 7.321671 6.621765 5.145860 4.580343 7.225457 7.698423 9.618495 9.419405 5.407657 5.125615 8.866141 8.952557 10.320520 5.698330 5.442239 4.167272 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3634282 0.2157209 0.1633550 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= 550 RedAO= T EigKep= 1.11D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.41D-07 NBFU= 548 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= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.28666064678 -1261.28666065 1 1.256698985079e+03 -6.202296258003e+03 2.059902589286e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11433 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= 820000000 NMat= 111 IRICut= 277 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.97% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.59D-14 1.00D-09 XBig12= 2.21D+02 6.20D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.59D-14 1.00D-09 XBig12= 5.49D+01 1.20D+00. 111 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 5.31D-01 5.05D-02. 111 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 2.42D-03 4.91D-03. 111 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 6.93D-06 1.81D-04. 99 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 1.09D-08 8.42D-06. 37 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 1.49D-11 2.93D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 1.81D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 694 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.863 -7.751 185.653 -6.187 18.066 181.753 342.341 -18.602 266.608 -9.180 45.488 320.379 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT39395.400S Tue Jul 27 11:01:27 2021 -1.43056771e+00 -1.09454568e+00 -9.52454071e-01 2.47863024e+02 -7.75082261e+00 1.85652554e+02 -6.18655688e+00 1.80656723e+01 1.81752968e+02 -3.6766 -1.5674 0.0005 0.0011 0.0021 2.8478 18.6975 28.6328 34.9351 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6916 28.6306 34.9269 54.8550 63.7831 67.2004 95.4629 110.5092 130.5574 139.7556 173.4166 177.2348 220.8805 232.6953 247.4302 299.1888 318.7785 325.0389 371.4051 386.7700 405.9275 415.5780 430.6646 470.5684 530.7908 536.1176 631.8467 646.6655 656.3822 673.9881 691.1694 732.6012 744.9955 757.6500 793.4769 800.8955 831.8941 842.3539 856.8824 864.8636 897.4167 901.5427 935.9113 962.1779 972.7875 981.1853 983.8630 1012.1504 1024.3658 1032.8184 1045.4629 1065.1512 1091.6442 1108.3248 1129.4251 1152.7592 1162.3589 1166.3835 1188.5198 1225.4570 1228.7776 1237.1577 1270.5147 1301.4503 1309.2042 1318.8782 1339.6075 1342.2728 1351.2464 1358.2920 1380.3042 1386.6745 1393.2864 1409.6300 1421.6656 1435.8193 1453.2854 1488.1081 1489.6657 1494.2846 1502.6893 1506.2419 1511.3711 1526.2164 1540.7836 1612.5284 1637.1317 2343.8070 3010.8975 3014.1712 3018.9599 3041.6505 3047.5966 3054.8030 3081.6266 3084.0908 3088.8187 3095.7545 3140.3162 3179.9579 3185.9389 3203.0046 3204.3557 3247.2588 3251.4290 5.3990 5.1680 3.1065 4.5778 4.5905 3.5084 6.5913 5.6205 4.5491 3.2297 4.6703 5.0443 2.2525 2.5010 4.4707 1.7835 3.7310 6.5297 3.0509 3.5919 4.9044 2.9455 3.5205 3.2113 5.1145 3.8792 4.2449 7.1292 4.5167 4.8132 3.5634 3.9217 2.3541 2.2786 2.6262 1.2947 1.3267 1.5077 2.8365 1.4311 2.2378 1.4084 1.7825 1.4167 5.9770 1.5800 1.7306 2.6945 4.2657 3.2325 2.4433 3.3054 2.9502 3.1552 2.0011 1.4447 2.0859 1.8539 2.5055 1.3345 1.3532 2.1043 1.5415 1.5080 3.0749 4.5424 1.3082 1.2527 1.6344 1.5313 1.3898 1.3344 2.7735 1.3951 1.2722 2.6691 3.3277 1.0777 1.1331 1.0543 1.0807 1.0818 1.0524 2.1744 3.9171 6.6550 5.4398 12.6924 1.0660 1.0596 1.0386 1.0643 1.0965 1.0984 1.0956 1.0664 1.1005 1.1001 1.1068 1.0884 1.0889 1.0942 1.0950 1.0959 1.1017 0.0011 0.0025 0.0022 0.0081 0.0110 0.0093 0.0354 0.0404 0.0457 0.0372 0.0828 0.0934 0.0647 0.0798 0.1613 0.0941 0.2234 0.4065 0.2480 0.3166 0.4761 0.2997 0.3847 0.4190 0.8490 0.6569 0.9985 1.7565 1.1465 1.2882 1.0030 1.2401 0.7698 0.7706 0.9742 0.4893 0.5410 0.6303 1.2271 0.6307 1.0619 0.6744 0.9199 0.7728 3.3325 0.8962 0.9870 1.6264 2.6372 2.0316 1.5734 2.2095 2.0714 2.2836 1.5039 1.1311 1.6604 1.4860 2.0852 1.1808 1.2038 1.8976 1.4660 1.5049 3.1052 4.6552 1.3831 1.3297 1.7583 1.6646 1.5601 1.5118 3.1722 1.6332 1.5150 3.2420 4.1409 1.4060 1.4815 1.3870 1.4378 1.4460 1.4163 2.9841 5.4790 10.1956 8.5901 41.0807 5.6937 5.6716 5.5772 5.8013 6.0002 6.0393 6.1303 5.9761 6.1860 6.2117 6.4305 6.4844 6.5121 6.6138 6.6247 6.8085 6.8622 0.1330 0.3640 0.1768 0.1207 0.3569 0.0592 6.4926 0.7031 3.1128 2.1283 0.6491 0.5895 0.2561 0.2114 0.2889 0.1107 0.3079 2.6006 0.8296 3.4110 4.9114 0.0417 0.0441 2.5039 11.8924 14.1994 8.7430 0.3673 6.9387 7.0878 23.9960 6.9465 6.5919 17.6782 0.4853 6.3755 7.4373 27.6650 1.3173 16.5590 1.2913 5.9179 3.5520 0.3326 7.8692 0.6060 0.8223 7.6240 28.8257 27.3298 5.5767 5.0557 0.9112 60.4885 2.0750 4.2075 28.6168 6.1568 0.9204 7.4392 13.2850 3.9689 2.2764 3.7997 40.9260 2.8062 0.3287 0.6940 3.0337 1.8435 3.1916 12.6824 7.0123 4.3344 6.9303 9.9913 17.5637 1.3523 10.3420 2.0548 5.3202 2.6314 11.9674 67.3675 60.5043 1.1531 11.1947 6.8512 10.0519 23.7502 27.9965 12.2532 18.2609 11.1419 43.4680 21.6781 48.3837 25.4314 3.3164 7.4643 0.1261 2.1363 0.2013 0.8735 3.0325 0.04 0.15 -0.04 0.03 -0.06 0.01 0.08 -0.12 0.07 0.07 -0.12 0.06 -0.04 -0.02 -0.01 -0.03 -0.04 -0.00 -0.05 -0.01 -0.01 0.01 -0.04 -0.01 -0.04 0.02 -0.00 -0.03 -0.04 0.01 -0.07 0.05 -0.02 -0.03 -0.03 -0.01 0.04 0.16 -0.07 -0.08 -0.18 0.07 -0.10 0.08 -0.04 0.06 0.22 -0.08 -0.06 -0.13 0.05 0.03 -0.06 0.01 0.01 0.07 -0.02 0.10 -0.15 0.10 -0.07 -0.02 -0.01 -0.07 -0.01 -0.01 0.02 -0.01 -0.03 0.03 -0.05 -0.01 -0.02 0.04 0.01 -0.03 0.02 0.01 -0.06 0.08 -0.01 -0.09 0.03 -0.04 0.08 0.27 -0.11 -0.14 -0.34 0.12 -0.11 0.05 -0.05 -0.08 0.10 -0.03 -0.12 0.10 -0.05 0.12 0.37 -0.14 -0.10 -0.24 0.10 0.00 -0.03 -0.02 0.13 -0.20 0.14 -0.01 -0.09 -0.00 -0.00 0.04 0.00 0.13 0.03 0.15 -0.17 0.16 0.08 0.02 0.03 -0.08 0.03 -0.00 -0.07 0.01 0.01 -0.05 0.05 -0.01 -0.08 0.02 0.03 -0.06 0.02 -0.02 -0.05 0.00 0.03 0.07 0.02 0.02 -0.07 0.04 0.06 -0.08 -0.01 -0.11 -0.01 -0.01 -0.11 0.15 0.04 0.04 -0.06 -0.02 -0.13 0.00 -0.18 0.12 -0.04 0.01 -0.06 -0.02 0.02 0.11 0.19 0.00 0.02 -0.04 0.00 -0.01 -0.05 0.02 -0.05 -0.15 0.14 -0.02 -0.08 0.01 -0.04 -0.11 0.04 0.10 -0.10 0.01 0.06 0.03 0.00 0.12 0.13 0.07 0.13 -0.11 -0.03 -0.17 0.00 -0.01 -0.13 0.20 -0.00 -0.19 0.08 -0.02 -0.10 0.23 0.05 0.09 -0.08 -0.04 -0.20 0.03 -0.31 0.14 -0.14 0.08 0.12 0.30 0.01 -0.05 0.01 -0.03 -0.00 -0.01 -0.01 -0.01 0.01 -0.10 0.08 -0.06 0.05 0.03 0.02 0.02 -0.01 0.03 0.02 -0.02 0.05 -0.00 -0.03 0.01 0.02 -0.06 0.14 0.02 -0.01 0.02 0.04 -0.06 -0.03 0.04 0.01 0.02 0.05 0.04 -0.00 -0.00 -0.06 0.03 -0.02 0.20 -0.19 0.04 0.03 -0.01 -0.01 -0.07 0.03 -0.08 0.05 -0.05 0.01 -0.03 0.01 -0.06 0.04 -0.02 0.07 -0.04 0.02 -0.01 0.01 0.03 -0.01 -0.05 0.00 0.01 -0.05 0.02 -0.01 0.07 0.25 0.02 -0.20 0.23 0.04 -0.11 0.11 0.10 -0.23 -0.17 0.07 0.08 -0.02 -0.02 -0.09 0.05 -0.02 0.24 -0.36 -0.09 0.37 -0.05 -0.01 0.19 -0.30 0.06 0.06 -0.02 -0.03 -0.11 0.05 -0.11 0.07 -0.08 -0.06 0.05 -0.02 -0.08 -0.12 0.00 -0.02 0.05 0.03 -0.09 0.09 -0.06 0.07 -0.03 0.03 -0.02 -0.02 0.06 -0.01 0.05 0.03 0.02 0.03 0.02 -0.03 0.06 0.05 0.01 -0.02 -0.03 0.00 0.07 0.00 0.06 -0.07 -0.08 -0.01 0.01 0.04 0.07 0.19 -0.06 -0.07 -0.05 0.04 0.21 -0.12 -0.04 0.05 0.16 -0.07 -0.08 -0.09 0.04 0.08 -0.03 0.08 -0.03 0.00 -0.01 -0.04 0.04 -0.05 0.02 0.04 0.02 0.05 0.03 0.02 -0.03 0.07 0.08 -0.06 0.07 0.04 0.01 -0.03 -0.04 -0.05 -0.03 -0.04 0.03 -0.11 -0.18 0.02 -0.03 -0.04 0.12 0.30 -0.10 -0.11 -0.13 0.08 0.24 -0.11 0.08 0.29 -0.16 -0.08 0.23 -0.13 -0.09 0.10 0.24 -0.11 -0.14 -0.20 0.07 0.15 -0.07 0.16 -0.07 0.06 -0.11 -0.05 0.02 -0.09 -0.02 -0.00 -0.01 0.09 -0.18 0.13 -0.00 0.00 -0.04 0.02 0.15 0.02 -0.02 0.04 0.06 -0.00 0.02 0.10 -0.03 0.01 0.03 -0.01 -0.02 0.02 -0.03 0.03 0.04 0.04 -0.06 -0.08 0.00 0.09 0.04 -0.02 -0.04 0.05 -0.04 0.07 0.01 0.21 -0.07 -0.07 -0.03 -0.05 0.01 -0.05 0.07 -0.02 -0.07 0.10 -0.11 -0.04 0.01 -0.03 0.09 -0.17 0.10 -0.01 0.06 0.14 0.04 -0.03 0.13 -0.01 0.04 0.04 -0.07 -0.01 0.04 0.02 -0.01 0.02 -0.09 -0.04 0.02 0.01 -0.10 -0.20 -0.03 -0.05 -0.06 -0.02 -0.08 0.07 -0.05 0.13 0.01 0.23 -0.07 0.06 0.32 -0.08 -0.09 0.22 -0.07 -0.16 -0.02 -0.10 0.01 -0.06 0.11 -0.05 -0.16 0.24 -0.22 0.17 -0.29 0.18 0.04 0.03 -0.04 0.01 -0.04 0.04 -0.03 -0.01 -0.01 -0.08 0.10 -0.11 0.04 -0.06 0.09 0.01 -0.04 0.07 -0.03 -0.01 0.06 0.02 -0.05 0.07 0.00 0.10 -0.13 0.00 -0.07 0.06 -0.08 0.17 -0.13 0.03 -0.05 0.08 0.02 -0.05 0.05 -0.02 -0.08 0.06 0.05 -0.00 -0.02 0.03 -0.03 0.02 -0.01 -0.06 0.04 -0.02 0.03 -0.02 0.02 -0.03 0.01 -0.08 0.08 -0.09 -0.15 0.04 0.14 0.04 -0.10 0.12 0.03 -0.04 0.07 0.01 -0.06 0.07 0.14 0.03 -0.22 -0.05 0.20 -0.21 -0.07 0.26 -0.33 -0.26 0.26 -0.02 0.04 -0.05 0.05 -0.04 -0.10 0.08 0.02 -0.11 0.20 0.26 -0.10 -0.13 -0.02 0.07 -0.05 0.05 -0.02 0.00 -0.03 -0.06 0.03 -0.01 0.02 -0.01 -0.12 0.12 -0.14 0.03 0.06 -0.06 0.02 -0.05 -0.00 -0.04 0.15 -0.08 -0.02 -0.08 0.17 0.06 0.38 -0.18 -0.00 -0.02 0.00 -0.02 -0.02 0.10 0.05 -0.10 -0.09 -0.02 -0.01 0.05 -0.02 -0.07 0.03 -0.01 -0.02 -0.03 0.02 0.15 -0.07 -0.03 -0.10 0.04 -0.04 -0.09 0.04 0.08 -0.00 -0.03 -0.02 -0.09 0.02 -0.03 -0.08 0.02 0.02 -0.18 0.14 -0.02 -0.06 0.01 -0.06 0.13 0.03 -0.03 0.04 0.16 -0.02 -0.11 0.14 0.01 -0.13 -0.21 0.19 -0.14 -0.07 0.01 -0.00 0.05 -0.06 -0.03 0.05 -0.02 -0.02 -0.09 -0.07 -0.02 -0.02 -0.02 -0.10 0.04 -0.04 -0.10 0.04 0.07 -0.03 0.05 0.18 0.01 -0.04 0.06 0.02 -0.11 -0.01 -0.09 0.02 -0.04 -0.07 0.02 0.06 -0.34 0.22 -0.10 0.26 0.00 0.01 -0.08 0.06 -0.17 -0.01 -0.06 -0.13 -0.05 -0.01 -0.07 -0.17 0.11 0.21 0.07 0.01 0.01 -0.02 0.00 0.03 -0.05 0.09 -0.12 -0.05 -0.01 0.05 0.04 -0.09 0.05 0.06 -0.04 -0.05 0.13 -0.06 0.09 0.02 0.00 0.06 0.08 -0.05 0.08 0.11 -0.06 -0.06 0.05 -0.01 0.06 0.08 -0.03 0.09 0.11 -0.05 -0.13 -0.09 0.02 0.06 0.06 -0.02 -0.07 -0.14 0.09 -0.05 0.05 0.21 0.09 -0.19 0.17 -0.13 -0.09 0.04 -0.16 -0.06 -0.01 0.17 -0.04 -0.18 0.01 0.16 -0.17 -0.02 0.23 -0.14 -0.16 0.16 -0.01 0.05 0.07 -0.04 0.10 0.12 -0.07 -0.10 -0.04 0.06 0.04 0.01 -0.06 -0.13 0.12 -0.01 0.05 0.07 -0.02 0.10 0.12 -0.05 -0.14 -0.08 0.00 -0.03 -0.19 0.15 0.00 0.08 0.09 -0.03 0.03 -0.03 -0.01 0.02 -0.02 0.01 -0.01 0.02 0.31 -0.12 0.06 -0.03 0.01 -0.08 -0.06 0.05 -0.08 -0.03 0.04 -0.05 -0.06 0.04 0.13 -0.05 -0.03 -0.09 -0.03 0.02 0.02 0.08 -0.03 -0.03 -0.09 -0.04 -0.06 -0.03 -0.07 -0.06 0.17 0.01 0.02 -0.09 -0.04 -0.01 -0.02 -0.07 -0.01 -0.01 0.01 -0.01 -0.05 -0.03 0.01 0.01 -0.01 0.01 0.02 -0.04 -0.19 -0.17 0.17 -0.15 -0.03 0.04 -0.03 -0.04 0.06 -0.05 -0.15 0.17 0.26 0.00 -0.12 0.24 -0.06 -0.01 -0.11 -0.12 0.02 0.04 -0.11 -0.04 -0.07 -0.01 -0.08 -0.08 0.14 -0.09 0.24 0.44 0.03 -0.01 0.10 0.10 -0.15 -0.12 -0.02 0.01 0.01 -0.08 0.00 -0.02 0.01 -0.02 0.02 -0.02 0.03 -0.02 0.03 0.01 0.02 0.02 0.05 0.00 0.00 0.03 0.03 0.04 -0.02 0.26 0.08 0.05 -0.02 0.01 0.01 -0.00 -0.00 -0.02 -0.00 0.04 0.04 -0.02 -0.05 -0.16 -0.02 -0.00 0.01 0.03 -0.11 -0.04 0.05 0.02 0.02 -0.02 -0.00 0.01 -0.04 -0.02 0.02 -0.16 -0.10 -0.05 -0.03 -0.00 0.01 -0.04 -0.03 0.02 0.04 0.05 0.02 -0.03 -0.01 0.02 0.01 0.01 -0.01 -0.04 0.03 0.02 0.08 -0.04 0.01 0.01 0.06 0.07 -0.02 0.07 0.03 -0.02 -0.16 -0.25 -0.08 0.05 -0.23 0.02 -0.17 0.13 0.19 -0.11 -0.07 -0.01 0.01 0.01 -0.04 -0.03 0.02 -0.08 0.11 -0.32 -0.54 -0.13 -0.01 -0.00 -0.27 0.16 -0.02 0.01 0.01 -0.04 -0.04 0.03 0.06 0.07 0.03 0.00 -0.00 -0.04 -0.05 -0.06 0.05 0.14 -0.12 0.13 0.10 -0.05 0.06 -0.01 0.10 -0.07 0.08 0.10 -0.05 -0.05 -0.09 0.01 -0.07 -0.08 -0.01 0.07 -0.05 0.05 -0.07 -0.08 0.08 -0.03 -0.04 -0.01 -0.13 -0.03 -0.03 -0.02 -0.05 0.00 -0.01 0.04 -0.04 0.01 0.07 -0.05 -0.04 -0.06 -0.01 0.02 0.13 -0.06 0.05 0.17 -0.08 0.08 -0.03 0.04 0.02 0.14 -0.06 0.00 0.08 -0.05 -0.03 -0.12 -0.07 -0.11 -0.01 -0.05 0.10 0.02 0.01 0.10 -0.01 0.03 -0.07 0.03 0.16 -0.04 -0.18 0.15 -0.12 0.05 -0.14 -0.27 -0.03 -0.00 -0.03 0.02 -0.03 0.01 0.06 -0.05 -0.13 -0.27 0.20 0.28 -0.04 -0.05 -0.21 0.12 -0.15 0.02 0.15 -0.07 0.07 0.21 -0.10 0.10 -0.06 0.07 -0.05 0.16 -0.12 0.09 0.00 0.04 -0.09 0.08 0.14 -0.15 -0.05 0.09 0.06 0.03 -0.06 -0.09 0.21 -0.14 0.01 -0.04 -0.00 0.00 -0.01 -0.11 -0.11 0.11 0.18 0.01 -0.00 0.01 0.02 -0.05 -0.07 -0.02 0.02 -0.00 0.01 -0.06 0.01 0.02 -0.05 -0.07 0.04 -0.08 -0.05 -0.00 -0.01 0.01 0.02 -0.05 -0.04 0.04 -0.10 -0.03 0.04 0.13 0.06 0.04 -0.07 -0.02 -0.05 -0.09 -0.03 0.03 -0.12 -0.23 -0.03 0.13 -0.18 -0.07 0.11 0.41 -0.26 0.26 0.12 -0.03 0.05 0.06 0.06 -0.06 0.05 -0.01 0.05 -0.03 -0.06 0.03 0.01 0.01 -0.04 -0.08 0.05 -0.09 -0.06 -0.04 -0.09 0.09 0.11 -0.01 -0.01 -0.06 0.06 -0.03 0.00 -0.03 -0.03 0.05 -0.11 -0.02 0.11 0.24 0.09 -0.07 -0.20 -0.10 0.00 0.01 0.08 0.03 -0.05 0.04 0.01 -0.03 0.02 -0.02 0.01 -0.01 -0.06 -0.01 0.00 -0.00 -0.01 0.01 -0.04 0.03 0.11 0.01 -0.02 0.02 -0.02 0.07 -0.01 -0.02 -0.05 -0.07 0.04 0.02 0.02 0.03 0.01 0.02 -0.02 -0.03 -0.08 -0.02 -0.02 -0.08 0.09 0.05 0.01 -0.02 0.00 -0.08 0.00 0.01 -0.09 0.01 -0.03 0.02 -0.01 0.01 -0.08 -0.02 0.01 -0.01 -0.11 0.11 0.22 -0.01 -0.11 0.18 0.02 0.00 0.02 -0.00 -0.02 0.02 0.02 -0.01 -0.09 -0.08 0.15 -0.07 0.01 -0.08 0.06 0.14 0.02 0.01 -0.03 -0.04 -0.08 -0.02 -0.03 -0.08 0.26 0.43 -0.20 -0.36 0.00 0.05 0.39 -0.27 0.16 -0.02 0.01 -0.08 0.01 0.02 -0.09 0.01 -0.04 0.03 -0.03 0.04 -0.03 0.01 0.03 0.05 0.01 0.06 -0.02 0.02 0.04 -0.01 0.05 0.02 0.01 -0.06 -0.05 0.03 0.02 0.04 -0.00 0.03 -0.05 0.19 -0.00 0.04 -0.01 0.02 -0.08 0.02 0.01 0.03 -0.06 -0.04 -0.04 -0.03 0.05 0.05 0.01 -0.00 -0.00 -0.06 -0.01 -0.00 -0.06 -0.09 -0.05 -0.03 -0.03 -0.05 -0.05 -0.03 -0.06 -0.05 0.03 0.05 -0.01 -0.03 -0.06 -0.04 0.04 0.02 0.01 0.04 0.13 0.38 0.08 -0.27 0.30 0.00 0.04 -0.00 -0.01 0.04 -0.01 0.11 -0.13 -0.04 -0.07 -0.03 -0.03 -0.00 0.04 -0.05 -0.12 -0.06 -0.02 0.00 0.01 -0.06 -0.02 0.01 -0.06 -0.24 -0.35 0.11 0.25 0.01 -0.05 -0.34 0.21 -0.16 -0.03 -0.06 -0.04 -0.03 -0.07 -0.04 0.03 0.07 -0.01 0.05 0.00 0.02 -0.13 0.07 0.01 0.03 -0.08 0.07 -0.00 -0.06 0.04 -0.04 0.01 -0.03 0.03 0.02 -0.06 0.04 -0.05 -0.02 0.17 -0.11 -0.05 0.00 -0.03 0.03 0.24 -0.02 -0.07 0.01 0.03 -0.03 0.17 0.07 0.06 0.01 -0.07 -0.02 -0.05 0.03 -0.00 -0.05 0.01 -0.03 0.05 0.11 0.04 -0.08 0.00 0.01 -0.08 -0.03 -0.01 0.01 -0.05 0.04 -0.12 -0.00 0.01 -0.04 -0.00 -0.02 0.16 -0.10 -0.04 0.20 -0.11 -0.05 0.02 -0.01 0.08 -0.03 0.02 0.01 0.27 -0.10 -0.15 0.30 0.10 -0.14 0.21 0.12 0.15 0.21 0.05 0.05 -0.07 0.05 -0.02 -0.06 0.04 -0.02 -0.07 -0.11 0.07 0.26 0.19 0.07 -0.14 0.30 -0.05 -0.06 -0.01 -0.00 -0.06 -0.05 0.01 0.02 -0.06 0.05 -0.07 0.03 -0.06 0.03 -0.02 0.02 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.02 -0.01 0.00 -0.01 0.02 0.04 -0.02 0.02 0.03 -0.05 0.08 -0.03 0.01 -0.01 0.01 -0.06 0.06 -0.09 -0.03 -0.04 0.02 0.09 -0.07 0.07 -0.02 0.02 0.03 -0.00 -0.04 0.00 -0.02 -0.03 0.01 0.01 0.03 -0.00 0.02 0.01 -0.04 0.01 0.03 -0.03 -0.01 -0.02 -0.01 0.03 0.03 -0.05 -0.01 -0.00 0.00 -0.11 0.07 -0.03 -0.03 0.07 -0.02 -0.00 -0.01 -0.02 0.02 -0.04 0.02 -0.12 -0.09 -0.20 -0.09 0.18 -0.17 0.05 -0.24 0.26 0.35 -0.09 0.00 0.01 -0.06 0.02 -0.03 -0.05 0.02 -0.15 -0.28 0.08 0.38 0.19 0.05 -0.26 0.32 -0.22 0.03 0.01 -0.04 -0.01 0.04 -0.04 -0.02 -0.03 -0.01 -0.01 0.00 0.01 0.02 0.04 0.09 0.02 -0.05 -0.08 0.05 0.00 -0.06 -0.06 -0.03 0.03 -0.03 0.09 0.11 0.02 0.04 0.10 0.06 0.04 -0.12 0.02 -0.02 0.04 0.05 -0.01 0.03 0.02 0.05 0.05 -0.00 0.03 -0.06 -0.03 0.02 0.13 0.09 0.00 -0.00 -0.06 0.06 0.01 -0.06 -0.07 -0.01 0.03 -0.08 -0.12 -0.10 -0.03 -0.10 -0.05 -0.08 -0.05 -0.04 -0.08 -0.13 0.01 0.02 0.02 0.11 -0.16 -0.35 0.05 0.32 -0.25 0.04 0.02 0.05 -0.06 -0.10 0.08 0.00 0.14 0.16 0.09 -0.17 0.13 0.02 0.11 -0.11 -0.09 0.04 -0.03 0.17 0.00 0.03 -0.11 0.13 0.05 -0.06 -0.07 -0.02 -0.12 -0.16 -0.07 -0.05 -0.08 0.12 0.10 -0.13 -0.17 -0.19 -0.02 -0.14 -0.09 -0.13 -0.07 0.02 0.07 0.06 0.10 0.01 -0.05 0.10 -0.20 0.13 0.04 -0.14 0.09 -0.11 0.01 -0.05 0.01 -0.02 0.03 -0.06 0.10 -0.05 -0.05 0.09 0.00 -0.06 0.04 -0.02 -0.08 0.04 -0.01 0.04 0.22 -0.10 -0.01 -0.04 0.01 -0.04 0.10 -0.04 0.04 0.17 -0.09 0.09 0.18 -0.07 -0.01 -0.01 -0.01 -0.04 -0.09 0.05 -0.00 -0.10 0.08 0.01 -0.15 0.08 -0.03 -0.22 0.12 -0.08 0.01 -0.03 -0.05 0.11 0.02 -0.05 0.06 0.01 0.01 0.17 -0.02 -0.10 0.07 -0.04 -0.12 0.01 -0.03 -0.12 0.05 -0.03 -0.03 -0.11 0.07 0.08 -0.04 -0.01 0.08 0.27 -0.13 0.18 0.27 -0.14 -0.04 -0.08 0.03 0.09 0.03 0.00 -0.07 0.06 -0.07 -0.09 -0.09 0.09 -0.02 -0.14 0.10 0.02 -0.22 0.11 -0.15 0.12 -0.11 0.03 0.00 0.04 -0.05 0.04 0.12 -0.10 -0.03 0.09 0.05 0.02 -0.04 0.04 -0.06 0.01 -0.03 0.02 -0.03 0.01 -0.02 -0.02 0.06 -0.09 -0.13 0.02 -0.02 -0.00 0.00 0.04 0.08 -0.01 0.01 0.01 -0.10 0.09 -0.10 0.05 0.01 0.04 -0.04 0.04 0.06 0.01 0.02 0.01 0.03 -0.05 -0.06 -0.06 0.01 -0.05 0.04 0.08 0.07 -0.01 -0.03 -0.09 -0.04 -0.06 -0.03 0.04 -0.00 -0.00 0.01 -0.03 -0.01 -0.09 -0.25 -0.51 0.52 -0.15 -0.11 0.01 -0.03 -0.01 0.04 -0.01 -0.01 -0.01 0.04 -0.02 -0.05 0.01 0.02 0.12 -0.01 0.07 -0.09 0.05 0.10 0.04 0.06 0.01 -0.00 0.03 0.02 0.05 -0.01 -0.01 0.07 -0.09 -0.10 -0.14 0.04 -0.09 0.11 0.16 0.11 -0.06 -0.14 -0.09 -0.08 0.02 -0.01 -0.03 -0.02 0.06 -0.07 -0.06 0.05 -0.02 -0.02 -0.02 -0.06 -0.03 0.02 0.10 0.05 0.01 0.02 0.16 0.00 0.07 -0.07 -0.02 0.01 0.10 0.07 0.04 -0.04 -0.05 0.09 0.01 -0.10 0.19 0.10 0.01 -0.01 -0.03 -0.02 0.04 -0.07 -0.04 -0.08 -0.12 -0.05 -0.00 0.02 0.04 0.05 0.00 0.00 -0.01 -0.01 0.05 0.00 0.06 0.03 -0.06 -0.05 -0.02 0.02 0.07 -0.09 -0.04 0.24 -0.05 -0.01 -0.17 -0.17 0.25 -0.12 -0.00 -0.05 0.27 0.22 -0.05 -0.12 0.20 0.08 -0.03 -0.04 0.13 0.02 -0.11 -0.07 -0.03 -0.04 0.04 -0.11 -0.05 -0.18 -0.30 -0.07 -0.09 -0.24 -0.14 -0.21 -0.00 0.17 -0.02 0.01 0.06 0.12 -0.02 0.04 0.02 0.01 0.07 -0.08 -0.06 -0.06 0.11 -0.08 -0.01 0.04 -0.06 0.03 0.03 -0.04 0.02 -0.04 0.00 -0.01 0.02 -0.02 0.08 -0.09 0.11 -0.05 0.10 -0.00 0.01 -0.10 0.12 -0.04 0.15 -0.03 0.04 -0.12 0.00 -0.02 0.09 0.06 -0.05 -0.12 0.17 -0.05 -0.15 -0.11 -0.00 -0.09 -0.12 0.04 -0.03 -0.03 -0.00 -0.06 0.05 -0.02 -0.00 0.04 0.03 0.00 -0.06 0.02 0.09 0.16 -0.05 -0.03 0.02 -0.01 0.20 0.03 0.03 0.11 -0.00 0.01 -0.01 0.25 0.07 -0.23 0.18 -0.06 0.19 0.09 0.14 0.17 -0.14 0.11 0.12 0.17 -0.09 -0.02 0.06 -0.03 -0.19 -0.23 0.05 -0.09 -0.28 0.05 -0.06 -0.08 -0.04 -0.10 -0.11 -0.05 -0.06 -0.00 0.16 -0.15 0.04 0.05 -0.05 -0.02 0.04 -0.00 -0.10 0.03 -0.05 0.06 -0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 0.07 0.19 -0.08 -0.07 -0.18 0.07 -0.00 -0.00 -0.00 -0.08 -0.18 0.07 0.07 0.18 -0.07 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.16 0.42 -0.17 -0.16 -0.40 0.14 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.16 -0.39 0.16 0.15 0.38 -0.14 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.03 -0.02 -0.03 -0.02 0.04 -0.01 -0.02 0.03 -0.01 0.04 0.00 -0.00 -0.03 0.10 0.17 -0.04 -0.00 0.09 0.03 -0.04 -0.04 0.07 -0.11 -0.03 0.04 -0.06 -0.04 -0.07 -0.02 -0.12 -0.02 0.01 0.02 -0.06 0.01 0.19 -0.11 0.02 -0.13 0.04 -0.01 -0.12 0.01 0.03 0.02 -0.09 0.04 0.02 0.05 -0.01 0.04 0.01 0.05 -0.01 -0.00 -0.03 0.09 0.02 -0.01 0.00 0.06 -0.13 -0.14 0.09 0.10 -0.09 -0.04 -0.20 -0.39 0.41 -0.29 0.05 0.05 -0.10 -0.07 0.08 0.00 -0.07 -0.00 0.07 -0.02 -0.08 0.01 0.04 -0.17 0.07 -0.17 0.14 -0.03 -0.20 0.04 0.08 0.03 0.02 0.06 0.04 0.05 0.00 -0.04 -0.17 0.14 0.08 0.14 -0.02 0.07 0.02 0.08 -0.01 0.03 -0.05 0.01 0.06 -0.02 -0.01 -0.01 0.03 -0.01 -0.00 0.04 -0.02 0.03 0.01 0.01 0.05 0.02 -0.06 -0.05 -0.08 0.00 -0.06 -0.01 0.07 0.01 -0.04 0.00 0.04 0.14 0.08 -0.07 -0.03 0.03 0.18 0.06 -0.08 -0.13 -0.17 -0.00 -0.03 0.05 -0.01 -0.02 0.08 -0.01 -0.02 -0.07 -0.03 -0.04 0.03 -0.02 -0.04 0.03 0.01 0.00 0.04 -0.02 -0.04 -0.09 0.03 0.03 0.00 0.01 -0.15 0.05 0.16 -0.14 -0.16 0.12 -0.00 -0.05 -0.04 0.05 -0.05 0.01 0.07 0.31 0.21 0.01 -0.07 0.20 0.14 -0.08 0.06 0.33 0.06 -0.11 0.00 0.13 -0.04 0.02 0.17 -0.04 -0.14 -0.26 -0.10 -0.09 -0.21 -0.12 -0.16 0.05 0.25 -0.01 0.13 -0.04 -0.03 0.11 -0.03 0.00 0.06 -0.03 0.04 -0.02 0.02 0.12 -0.04 -0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.06 -0.06 -0.08 0.05 -0.01 0.01 0.03 0.01 -0.03 0.03 -0.02 0.02 0.02 -0.06 -0.03 -0.14 -0.13 0.09 -0.04 -0.02 0.02 0.34 0.07 -0.04 -0.10 0.06 0.02 -0.14 0.07 0.04 0.00 0.01 0.01 -0.08 0.10 -0.02 -0.12 0.12 0.01 -0.01 0.00 0.00 -0.12 -0.14 0.06 -0.01 -0.01 -0.00 0.08 -0.07 -0.13 0.08 0.14 -0.08 0.03 -0.05 0.11 -0.03 0.02 0.01 0.01 -0.10 -0.07 0.05 0.00 -0.06 -0.01 0.06 -0.04 -0.11 -0.01 0.03 -0.00 0.27 -0.06 -0.06 0.32 -0.04 0.03 0.06 0.02 0.01 0.05 0.03 0.03 -0.01 -0.06 -0.00 0.38 -0.11 -0.06 0.42 -0.12 -0.02 0.01 -0.01 -0.01 -0.00 -0.00 0.07 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 -0.08 0.03 -0.00 0.01 -0.01 0.01 0.01 0.03 -0.04 -0.00 -0.03 0.02 -0.00 0.04 0.23 -0.06 -0.02 -0.01 0.00 0.16 -0.20 0.07 -0.06 0.03 0.02 -0.09 0.05 0.02 -0.00 -0.00 -0.01 -0.09 -0.05 0.03 -0.12 -0.03 0.05 0.00 0.00 -0.00 0.03 0.20 -0.07 0.00 -0.00 -0.00 -0.02 -0.00 0.00 -0.04 0.00 0.00 -0.02 -0.09 -0.17 0.19 -0.14 0.04 -0.03 -0.01 -0.02 -0.04 0.04 -0.02 -0.02 -0.03 0.01 0.00 -0.01 -0.00 -0.15 -0.22 0.13 -0.21 -0.22 0.14 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.01 -0.02 -0.23 -0.36 0.17 -0.29 -0.36 0.16 0.01 -0.00 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.00 0.05 -0.09 0.07 -0.04 0.10 -0.07 0.06 -0.03 0.05 -0.00 -0.06 0.04 -0.01 -0.15 0.05 -0.08 -0.14 -0.03 0.01 -0.14 0.14 -0.02 0.04 -0.01 0.03 0.03 -0.02 0.03 0.03 -0.01 0.01 0.28 -0.12 -0.01 0.07 -0.01 0.01 0.05 -0.04 0.01 -0.00 0.00 -0.05 -0.03 0.02 -0.02 -0.05 0.00 -0.04 0.10 -0.09 0.01 0.08 -0.03 0.03 0.01 0.02 -0.17 -0.26 -0.15 -0.10 0.01 -0.11 0.08 -0.09 0.35 -0.19 -0.02 0.09 0.02 0.09 0.03 0.04 -0.01 0.03 0.00 -0.09 0.09 0.18 0.02 -0.04 -0.07 -0.02 0.02 -0.04 -0.05 0.01 -0.01 -0.04 0.01 0.00 -0.04 -0.03 -0.01 0.02 0.06 -0.12 -0.22 0.10 -0.08 -0.24 0.08 -0.16 0.29 -0.24 0.04 -0.00 0.03 0.00 0.01 0.03 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.02 -0.02 -0.03 -0.01 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.02 -0.03 -0.11 0.01 0.01 -0.00 -0.02 0.03 -0.03 0.23 -0.18 -0.23 -0.30 0.05 -0.19 0.00 0.00 0.00 0.31 -0.06 0.18 -0.22 0.17 0.22 0.01 0.00 0.00 0.03 0.04 0.11 0.01 0.00 0.00 -0.02 -0.05 -0.03 -0.03 0.00 -0.02 -0.01 -0.00 -0.02 -0.01 -0.00 -0.01 0.02 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 0.01 0.03 0.01 -0.01 0.11 -0.16 -0.27 -0.20 -0.03 -0.25 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.02 0.22 -0.00 0.25 -0.12 0.13 0.28 0.02 -0.00 0.01 0.01 -0.00 0.00 0.02 -0.01 -0.00 0.13 -0.11 0.12 -0.12 0.06 -0.10 -0.01 -0.12 0.06 0.05 -0.01 -0.06 0.09 0.10 -0.00 0.11 0.19 0.04 0.18 0.04 0.10 0.01 -0.03 0.01 0.02 -0.02 -0.01 -0.05 -0.05 0.02 -0.16 -0.10 -0.05 -0.02 -0.01 0.00 -0.04 -0.02 -0.04 -0.02 -0.01 -0.00 -0.01 0.02 0.02 -0.02 0.02 -0.01 -0.13 0.08 -0.09 -0.03 0.00 0.02 -0.04 -0.06 0.01 0.19 0.27 0.12 0.11 0.08 0.09 0.18 0.06 0.08 0.18 0.03 0.11 -0.04 -0.11 -0.05 -0.09 0.05 -0.05 -0.02 0.09 -0.11 -0.23 -0.04 0.06 -0.05 0.04 -0.04 -0.03 0.01 -0.04 0.02 0.05 -0.01 0.00 0.07 0.05 0.01 -0.03 -0.11 0.01 0.08 -0.00 0.03 0.05 -0.01 -0.35 0.27 -0.32 -0.05 -0.03 0.01 -0.04 0.02 0.01 0.12 -0.15 0.15 -0.06 0.07 -0.06 0.06 -0.07 0.06 -0.06 0.04 0.03 -0.15 0.02 -0.06 -0.06 -0.10 -0.03 -0.11 0.11 -0.18 0.01 -0.01 -0.01 -0.06 0.04 0.01 0.04 0.03 -0.01 0.20 -0.07 0.13 0.04 -0.06 -0.02 0.04 -0.00 0.10 0.01 0.01 0.01 0.06 -0.02 -0.06 0.05 0.02 0.05 -0.07 0.10 -0.08 0.07 -0.07 -0.00 -0.00 0.00 -0.01 -0.06 -0.07 0.00 -0.04 -0.11 -0.01 -0.07 0.24 -0.37 0.09 0.10 -0.18 0.05 0.06 0.04 0.09 -0.06 0.04 0.03 -0.02 0.05 0.12 0.03 -0.03 0.15 -0.06 0.02 0.09 -0.03 0.07 -0.01 -0.02 0.01 -0.00 -0.03 -0.02 -0.01 0.02 0.07 0.07 0.05 -0.07 -0.00 0.09 -0.01 -0.25 0.35 -0.31 -0.04 0.03 -0.05 -0.00 0.00 0.00 0.05 -0.05 0.05 -0.11 0.15 -0.14 -0.13 0.16 -0.15 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 0.05 -0.08 0.06 0.01 -0.01 -0.00 0.12 -0.17 0.16 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.03 -0.01 0.03 0.03 -0.01 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 0.14 -0.22 0.18 0.40 -0.53 0.49 0.02 -0.00 -0.00 -0.00 -0.02 0.01 0.01 0.02 -0.00 0.02 0.01 0.00 0.00 0.01 0.02 0.04 -0.02 0.00 -0.00 -0.05 -0.01 -0.04 -0.05 0.01 -0.03 0.03 -0.00 0.15 0.23 -0.10 -0.02 0.01 -0.00 -0.02 0.02 0.00 -0.05 -0.10 0.10 -0.07 -0.13 -0.01 -0.00 -0.00 -0.01 0.05 0.15 -0.00 0.03 0.13 -0.11 0.01 0.01 -0.01 -0.14 -0.18 0.09 0.01 0.01 0.00 -0.04 -0.08 -0.03 -0.06 -0.03 -0.03 -0.04 -0.04 0.01 -0.03 -0.06 0.01 -0.01 0.05 0.01 -0.01 0.02 0.01 -0.04 -0.09 0.10 0.11 -0.01 -0.05 -0.23 -0.39 0.20 -0.25 -0.45 0.15 0.01 0.00 0.05 0.03 -0.04 -0.04 0.02 -0.02 -0.00 0.13 0.22 -0.07 0.12 0.19 -0.11 0.01 0.04 -0.02 0.01 0.01 0.00 -0.03 0.01 0.00 -0.03 -0.01 -0.01 0.03 0.02 -0.00 0.02 0.02 0.01 0.02 -0.04 -0.07 -0.04 0.00 0.06 0.01 0.07 0.07 -0.06 -0.08 0.07 0.02 -0.01 0.05 -0.06 0.08 -0.01 0.05 -0.02 0.01 -0.00 -0.01 -0.07 -0.02 -0.05 -0.09 0.03 0.01 0.09 0.01 -0.01 -0.02 -0.01 -0.01 -0.10 0.04 0.05 0.08 0.02 0.00 -0.02 0.09 -0.08 0.01 0.02 0.02 0.01 0.15 -0.17 -0.21 -0.11 0.39 -0.11 -0.07 -0.09 -0.00 -0.02 -0.17 0.11 0.11 -0.27 -0.19 -0.17 0.27 -0.16 0.07 0.13 -0.26 -0.24 0.03 0.10 0.05 -0.15 -0.02 0.07 -0.14 0.08 -0.05 -0.07 -0.20 -0.09 0.07 0.06 -0.07 0.06 0.03 -0.09 0.04 -0.04 -0.06 0.04 0.04 0.05 0.02 -0.00 0.03 0.02 0.00 -0.03 0.01 0.00 -0.00 0.05 -0.03 -0.00 -0.03 -0.01 -0.03 -0.02 -0.00 0.00 -0.01 -0.02 0.01 0.02 0.01 0.01 -0.03 -0.06 0.12 0.00 0.10 -0.01 -0.01 -0.06 -0.06 0.07 -0.01 -0.05 0.01 -0.02 0.01 0.02 -0.03 -0.02 -0.04 -0.10 0.02 0.01 0.10 -0.01 0.02 0.02 -0.02 -0.01 -0.11 0.02 0.05 0.09 -0.02 -0.01 0.01 0.08 -0.07 0.01 -0.02 -0.02 -0.01 -0.12 0.20 0.21 0.19 -0.31 0.12 0.10 -0.03 0.08 0.11 -0.03 0.12 -0.11 0.27 0.20 0.17 -0.31 0.16 -0.05 -0.10 0.26 0.23 -0.03 -0.11 0.03 -0.14 -0.03 0.07 -0.11 0.07 0.06 0.09 0.23 0.10 -0.07 -0.06 0.08 -0.07 -0.04 -0.12 0.03 -0.03 -0.08 0.06 0.05 -0.01 -0.08 0.04 -0.02 0.00 0.00 0.00 0.00 -0.00 0.04 0.09 -0.03 -0.02 -0.05 -0.01 -0.07 -0.06 -0.01 -0.01 0.01 0.03 -0.01 -0.04 -0.01 -0.11 -0.11 0.00 0.20 0.16 0.01 -0.01 -0.00 0.04 0.00 0.01 -0.00 0.08 -0.00 0.01 0.02 0.04 0.01 0.00 0.01 -0.00 0.01 0.02 -0.00 0.03 -0.01 -0.00 0.01 0.02 -0.01 0.01 0.03 -0.01 -0.05 -0.01 0.03 -0.01 -0.04 0.01 -0.05 -0.05 -0.02 -0.05 -0.19 -0.08 -0.26 -0.02 -0.08 0.21 0.18 -0.00 0.21 0.22 -0.01 0.10 -0.16 -0.12 -0.07 0.18 -0.08 0.06 0.06 -0.30 -0.18 0.08 0.13 -0.05 -0.15 0.06 -0.08 -0.18 0.08 -0.08 -0.13 -0.30 -0.13 0.10 0.10 -0.10 0.12 0.10 -0.03 -0.09 0.03 -0.05 -0.13 0.05 -0.06 -0.14 0.06 -0.05 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.01 0.00 0.02 0.03 -0.04 0.07 0.03 0.05 -0.02 0.00 0.03 0.05 -0.01 -0.01 0.00 -0.07 0.04 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.02 -0.00 -0.04 -0.01 -0.01 -0.00 0.00 -0.01 0.01 -0.01 -0.00 0.01 0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.19 -0.25 -0.18 -0.09 0.26 -0.10 0.03 0.06 -0.05 0.06 0.05 -0.01 0.24 -0.12 -0.13 -0.09 0.24 -0.10 -0.10 -0.17 0.38 0.30 -0.13 -0.22 0.01 0.04 -0.02 0.02 0.03 -0.01 0.05 0.04 0.29 0.11 -0.23 -0.23 0.09 -0.12 0.00 -0.00 0.03 -0.01 0.01 0.02 -0.00 -0.02 -0.03 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.02 -0.00 0.02 -0.00 0.01 -0.01 0.01 0.01 0.02 0.05 -0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 0.03 -0.01 -0.04 -0.09 0.04 0.01 -0.01 -0.00 0.01 0.03 -0.02 -0.03 -0.08 0.04 -0.00 0.00 0.00 0.02 0.03 -0.01 -0.00 -0.00 -0.00 -0.01 -0.03 -0.01 -0.02 -0.02 -0.01 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.04 -0.01 -0.00 -0.01 -0.04 -0.02 0.01 0.02 -0.09 -0.23 0.09 0.22 0.53 -0.19 -0.01 -0.02 -0.05 -0.02 0.02 0.02 -0.02 0.02 0.01 -0.10 -0.23 0.09 0.22 0.60 -0.22 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.02 0.01 -0.01 -0.02 -0.05 -0.01 0.02 -0.01 0.03 -0.02 0.02 0.01 0.04 0.09 -0.03 0.01 -0.00 0.01 -0.00 0.01 0.00 -0.04 -0.09 0.03 -0.01 -0.03 0.02 0.01 -0.01 -0.01 -0.04 -0.09 0.03 -0.01 -0.02 0.02 -0.00 -0.00 0.00 0.03 0.06 -0.03 -0.00 -0.00 -0.00 -0.02 -0.04 -0.00 -0.06 -0.06 -0.02 0.02 -0.01 0.01 0.03 -0.01 0.02 -0.00 -0.00 -0.01 -0.00 0.05 -0.00 -0.01 -0.02 -0.07 -0.03 0.03 0.04 0.20 0.51 -0.21 0.05 0.11 -0.03 -0.02 -0.04 -0.09 -0.03 0.03 0.03 -0.03 0.03 0.01 0.23 0.64 -0.25 0.05 0.17 -0.06 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.03 0.02 0.03 0.01 0.02 -0.01 -0.01 0.04 0.08 0.14 -0.07 -0.10 0.07 -0.02 -0.04 0.03 -0.06 -0.13 0.03 0.15 0.06 0.01 -0.02 0.00 -0.07 -0.04 0.09 -0.04 0.00 0.07 -0.02 -0.01 -0.05 -0.00 0.03 0.05 -0.01 -0.09 -0.09 -0.04 0.00 -0.07 -0.03 0.05 0.07 0.02 -0.00 0.03 0.03 -0.03 0.00 -0.00 -0.01 0.01 0.01 0.06 0.05 -0.09 -0.17 -0.00 0.11 -0.06 0.38 -0.35 0.24 -0.26 0.01 0.02 -0.04 0.12 0.30 -0.02 -0.10 -0.07 -0.02 -0.11 0.01 0.13 -0.02 -0.05 -0.03 -0.02 -0.03 0.08 0.02 -0.02 -0.18 0.00 0.07 0.03 0.01 -0.11 -0.29 -0.12 -0.03 0.00 -0.14 -0.03 0.07 -0.06 0.17 -0.09 -0.03 -0.02 -0.05 0.00 -0.00 -0.00 -0.02 0.03 -0.02 0.00 0.00 -0.01 -0.03 0.03 -0.02 0.00 -0.00 -0.01 -0.01 0.01 0.01 -0.01 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.09 -0.12 0.10 -0.00 0.00 0.00 0.01 -0.02 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.02 -0.01 -0.03 0.05 -0.02 0.03 -0.00 -0.01 0.00 -0.02 -0.02 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.04 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.47 0.63 -0.56 -0.07 0.11 -0.08 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.01 0.03 0.01 0.01 -0.00 -0.00 0.03 0.04 0.09 -0.02 -0.07 -0.02 0.04 0.02 0.05 -0.07 -0.08 -0.09 -0.13 -0.01 0.02 0.01 -0.01 0.07 0.02 -0.11 -0.03 -0.02 0.04 -0.01 -0.01 -0.02 -0.00 0.01 0.03 0.02 0.13 0.10 -0.02 -0.00 -0.03 -0.02 0.02 0.04 0.00 0.02 0.01 0.01 -0.01 -0.00 0.01 -0.02 0.01 0.09 0.01 -0.03 -0.10 0.06 -0.01 0.12 -0.06 0.34 -0.29 0.17 -0.18 -0.09 -0.20 -0.06 -0.29 -0.11 -0.06 0.08 0.03 -0.04 0.03 -0.13 -0.22 -0.01 0.00 -0.02 -0.01 0.02 0.03 -0.05 -0.03 0.21 -0.04 -0.16 -0.10 -0.03 0.16 0.48 -0.04 0.03 -0.02 -0.05 0.04 0.02 0.03 0.01 0.03 -0.07 0.03 -0.10 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.02 -0.02 0.02 -0.02 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.02 -0.00 0.00 0.00 0.09 -0.12 0.11 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.01 0.01 -0.03 0.02 -0.02 0.01 0.01 0.02 0.01 0.02 0.01 0.00 -0.00 0.00 0.01 -0.00 0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.04 0.01 -0.00 0.00 0.01 -0.00 -0.00 0.08 -0.11 0.10 -0.47 0.63 -0.56 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.01 -0.00 -0.01 -0.00 0.01 -0.01 -0.02 0.06 -0.05 0.10 0.05 -0.02 0.11 -0.01 0.05 -0.09 -0.04 0.03 -0.10 0.02 0.00 0.00 -0.01 -0.03 -0.05 -0.03 -0.01 -0.02 -0.01 -0.00 -0.02 -0.00 0.00 -0.00 -0.01 -0.02 0.09 -0.03 -0.01 -0.02 -0.01 0.00 0.02 -0.00 0.01 0.01 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.05 -0.29 -0.16 0.13 0.31 -0.03 0.03 0.10 -0.00 -0.05 0.08 -0.10 0.08 0.34 0.14 -0.17 -0.33 0.10 -0.04 -0.10 -0.08 0.13 0.23 0.13 -0.03 -0.02 -0.02 -0.01 -0.02 0.01 0.03 0.11 -0.09 0.02 0.30 0.32 -0.03 0.02 -0.23 -0.04 0.06 -0.02 0.00 0.04 0.01 -0.00 0.01 0.02 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.00 0.01 0.01 -0.00 0.00 0.00 -0.04 -0.04 -0.00 -0.03 0.05 0.01 0.02 -0.01 -0.02 0.05 -0.02 -0.01 -0.01 -0.01 0.00 0.01 -0.00 0.01 0.01 0.00 0.00 0.02 0.06 -0.02 0.03 0.08 -0.03 -0.02 -0.01 -0.01 -0.01 -0.06 0.03 -0.03 -0.08 0.02 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.00 0.00 -0.05 0.04 0.00 -0.03 0.04 0.01 0.06 0.03 0.07 -0.06 0.04 -0.04 0.02 -0.02 0.00 0.03 -0.03 -0.00 0.06 0.11 0.06 -0.02 -0.02 0.00 -0.14 -0.36 0.15 -0.19 -0.46 0.17 0.03 0.06 0.08 0.05 -0.02 -0.03 0.05 -0.07 -0.09 0.15 0.35 -0.13 0.18 0.46 -0.19 -0.01 -0.00 -0.00 -0.01 -0.03 -0.01 -0.00 0.00 -0.00 0.06 -0.06 -0.14 -0.15 -0.16 -0.06 0.15 0.34 0.24 0.00 -0.00 -0.01 -0.03 0.03 0.00 -0.03 -0.01 0.01 0.06 -0.01 -0.01 0.02 -0.01 -0.01 -0.01 0.02 -0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.02 -0.00 -0.01 -0.01 -0.00 0.02 0.01 0.01 0.01 0.01 -0.02 0.16 -0.00 -0.12 -0.00 -0.00 0.00 -0.25 -0.07 0.12 0.01 -0.03 -0.02 -0.02 0.04 -0.01 0.14 0.11 0.01 -0.08 -0.07 0.01 0.08 0.03 0.01 0.01 -0.03 0.00 0.01 0.01 0.02 0.03 0.04 0.03 0.04 0.08 -0.02 0.05 0.09 -0.05 0.01 0.02 -0.01 0.02 0.04 0.03 0.01 -0.02 -0.08 -0.00 -0.07 0.03 -0.01 -0.09 0.02 -0.18 -0.40 -0.28 -0.31 -0.34 -0.08 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.02 -0.01 -0.02 -0.01 -0.00 0.00 -0.00 -0.06 -0.03 -0.00 -0.06 0.05 0.02 0.04 -0.03 -0.02 0.06 -0.03 -0.01 -0.01 0.04 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 0.03 0.06 -0.01 -0.04 -0.09 0.03 -0.03 -0.02 -0.01 -0.01 -0.06 0.04 0.04 0.06 -0.04 -0.01 0.01 0.02 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.07 0.01 -0.02 -0.05 0.10 0.00 0.10 0.03 0.12 -0.12 0.06 -0.06 0.06 -0.00 0.01 0.01 -0.07 0.00 0.09 0.17 0.09 -0.01 0.01 0.03 -0.11 -0.33 0.15 0.19 0.46 -0.17 0.05 0.10 0.10 0.08 0.01 -0.01 0.06 -0.11 -0.17 0.16 0.32 -0.12 -0.13 -0.41 0.14 0.00 0.03 0.02 0.01 -0.02 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.02 -0.01 0.02 0.04 -0.01 -0.02 -0.02 -0.00 0.00 0.00 -0.07 -0.02 -0.02 -0.09 0.06 0.03 0.06 -0.05 -0.02 0.08 -0.04 -0.02 -0.01 0.05 -0.02 0.02 0.01 0.01 0.01 -0.01 0.01 -0.03 -0.09 0.04 0.01 0.02 -0.01 -0.04 -0.03 -0.01 0.05 0.07 -0.01 0.00 -0.04 -0.01 -0.01 0.01 0.02 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.07 -0.00 -0.04 -0.12 0.13 -0.01 0.14 0.03 0.18 -0.16 0.06 -0.07 0.12 0.02 0.02 0.01 -0.11 0.01 0.13 0.22 0.12 0.02 0.04 0.05 0.21 0.50 -0.19 -0.04 -0.09 0.04 0.07 0.14 0.12 0.11 0.04 0.02 0.09 -0.15 -0.26 -0.11 -0.39 0.16 0.07 0.12 -0.07 0.01 0.04 0.03 0.01 -0.03 -0.02 0.00 -0.00 0.00 -0.00 -0.01 -0.04 -0.06 0.06 0.11 0.01 -0.02 -0.03 -0.00 0.01 -0.01 -0.11 0.15 -0.10 0.06 -0.07 0.01 0.08 -0.10 0.05 -0.05 0.04 0.00 -0.10 0.01 0.01 -0.05 0.01 -0.05 0.03 -0.03 0.02 0.01 0.01 -0.03 0.02 0.01 0.03 0.03 -0.02 0.05 0.07 -0.00 0.09 0.02 -0.04 -0.08 0.00 -0.04 -0.03 -0.03 0.01 0.00 0.03 0.02 -0.00 0.43 -0.01 -0.01 0.00 0.00 -0.04 0.17 0.02 0.20 -0.18 -0.07 0.04 0.27 0.13 0.00 -0.09 0.02 0.01 -0.19 -0.33 -0.07 0.21 0.19 0.04 -0.04 -0.11 0.02 -0.01 -0.05 0.05 -0.03 -0.06 -0.23 -0.08 0.18 0.21 -0.10 0.12 -0.01 0.10 0.04 0.06 0.02 -0.03 -0.10 -0.00 -0.03 -0.05 0.01 -0.10 -0.09 -0.00 0.00 -0.00 0.02 -0.04 -0.06 -0.15 0.15 0.29 0.04 -0.03 -0.07 0.01 -0.02 -0.03 0.04 -0.00 0.15 -0.03 -0.02 -0.02 0.01 0.08 -0.03 0.00 -0.01 0.00 0.03 -0.00 0.01 0.01 0.01 0.06 -0.01 0.00 -0.03 -0.01 0.02 0.06 -0.03 -0.02 -0.08 0.02 0.01 -0.05 -0.04 -0.01 -0.07 0.00 0.02 0.06 0.01 -0.15 -0.17 0.04 -0.01 0.00 0.07 0.06 0.02 -0.24 -0.02 0.02 0.15 -0.03 0.03 0.09 0.24 -0.12 0.04 -0.07 0.04 -0.19 -0.06 0.00 0.17 0.05 0.00 0.02 0.07 0.01 -0.12 -0.11 -0.01 0.06 0.03 0.08 0.02 -0.07 -0.12 -0.03 -0.09 -0.00 -0.03 -0.16 -0.17 -0.00 0.03 0.16 -0.03 -0.03 -0.08 0.09 0.01 0.09 -0.11 -0.30 -0.24 -0.03 -0.26 -0.29 -0.01 0.01 0.00 -0.01 0.00 0.01 0.02 -0.01 -0.03 -0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 0.08 -0.12 -0.04 -0.02 0.01 -0.00 -0.04 0.06 0.01 -0.01 0.00 0.02 -0.04 -0.00 0.00 0.02 -0.04 0.01 -0.01 0.02 -0.01 0.10 0.21 -0.08 -0.03 -0.19 -0.02 -0.03 0.03 -0.04 -0.04 -0.14 0.00 0.05 0.16 -0.00 0.00 0.00 0.12 -0.05 -0.02 -0.00 0.00 0.00 0.21 0.02 -0.01 -0.22 -0.01 -0.04 -0.03 -0.08 0.01 0.03 -0.03 0.05 0.24 0.04 -0.01 -0.13 -0.05 -0.01 -0.01 -0.03 0.04 0.15 0.15 0.04 0.15 -0.01 0.33 0.06 -0.20 -0.29 0.03 0.08 -0.03 0.03 0.15 0.15 0.01 -0.04 -0.19 0.15 -0.15 -0.28 0.19 0.05 0.23 0.01 0.03 0.01 0.01 0.04 0.04 0.01 -0.00 -0.00 -0.02 -0.02 0.03 -0.01 0.02 0.03 0.02 0.01 -0.01 0.00 0.02 0.03 0.16 0.09 -0.10 -0.12 -0.04 0.00 -0.06 0.04 0.08 0.02 -0.05 0.00 0.05 -0.07 -0.00 0.05 0.03 -0.03 -0.03 -0.00 0.01 0.01 -0.02 -0.08 0.04 0.03 0.08 -0.05 -0.04 0.02 -0.03 0.01 0.01 -0.03 0.01 -0.00 0.01 -0.07 -0.09 -0.04 0.01 -0.00 0.02 0.03 0.02 0.02 -0.03 -0.02 -0.41 -0.06 -0.06 -0.20 -0.14 -0.16 0.26 -0.04 0.11 0.18 -0.03 -0.02 -0.18 -0.10 -0.01 0.13 0.18 0.10 0.12 0.16 0.06 -0.13 -0.10 -0.09 -0.07 0.08 0.17 0.08 0.17 0.08 0.11 0.12 0.11 0.08 -0.15 -0.30 -0.10 0.08 0.06 -0.15 0.03 -0.05 -0.03 -0.12 -0.11 0.01 -0.00 -0.03 -0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.01 -0.02 -0.03 -0.01 -0.01 0.00 0.01 -0.01 -0.04 0.09 0.19 0.08 -0.06 -0.08 0.02 0.01 -0.05 -0.06 -0.11 -0.12 -0.04 -0.02 -0.02 0.03 0.04 0.18 0.16 -0.02 -0.04 -0.01 0.01 0.01 -0.02 -0.00 0.01 -0.02 0.05 -0.06 -0.15 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.06 0.07 -0.00 0.00 0.01 -0.01 -0.02 -0.01 -0.03 -0.14 -0.05 0.15 0.10 -0.01 0.07 -0.00 0.16 -0.27 -0.13 -0.02 -0.21 -0.03 0.06 0.06 -0.18 0.03 0.06 0.21 0.23 0.17 0.33 0.25 0.00 -0.07 0.02 -0.03 -0.07 -0.00 -0.02 -0.18 -0.26 -0.05 -0.14 -0.20 -0.03 0.02 0.01 -0.04 0.03 0.01 0.08 -0.01 0.01 0.07 0.15 0.11 0.00 0.03 0.04 -0.00 0.00 -0.00 0.03 -0.02 -0.02 -0.00 -0.01 -0.01 -0.01 -0.01 -0.00 0.01 -0.01 -0.04 0.11 0.20 0.09 -0.17 -0.06 -0.02 -0.01 -0.04 -0.05 0.16 0.07 0.00 -0.02 -0.01 0.04 -0.06 -0.13 -0.06 -0.02 -0.03 -0.01 0.01 0.00 -0.02 -0.01 0.00 -0.02 0.01 0.05 0.07 -0.02 0.00 -0.00 0.02 -0.02 -0.02 -0.00 0.05 0.06 0.01 0.00 0.01 -0.01 -0.01 -0.00 -0.35 -0.07 -0.01 -0.13 -0.00 -0.03 0.07 0.06 0.07 -0.25 -0.22 0.04 0.25 0.06 -0.02 0.35 0.12 -0.00 -0.10 -0.20 -0.15 -0.16 -0.32 -0.19 0.03 -0.07 0.03 -0.05 -0.02 0.00 -0.03 -0.01 0.08 -0.04 0.01 0.06 -0.02 0.07 0.15 -0.07 0.05 0.04 0.11 -0.03 0.01 0.08 0.15 0.11 -0.00 0.02 0.02 -0.04 0.02 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.04 -0.01 0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.00 0.00 -0.02 0.01 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.08 0.05 0.06 -0.10 0.02 -0.05 -0.01 0.00 -0.00 0.05 0.03 0.12 -0.00 -0.05 -0.13 0.00 -0.01 -0.01 0.33 -0.13 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.03 -0.03 -0.00 -0.04 -0.04 -0.01 0.04 0.03 -0.01 -0.06 -0.01 -0.00 -0.04 -0.01 0.00 0.03 0.05 -0.00 -0.02 -0.00 0.01 -0.29 0.10 -0.03 -0.28 0.14 0.07 0.01 0.03 0.04 0.02 -0.01 -0.01 0.02 -0.03 -0.02 -0.28 0.26 0.39 -0.41 0.03 -0.34 -0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.02 -0.01 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.01 0.01 0.06 0.04 0.08 -0.11 -0.04 0.00 -0.01 -0.01 -0.10 0.09 0.05 -0.07 0.02 0.03 0.13 -0.04 -0.04 0.01 -0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.02 -0.11 0.01 0.02 0.01 -0.00 -0.00 0.02 -0.02 -0.02 -0.00 0.02 0.03 -0.02 0.01 0.01 -0.00 -0.01 -0.01 0.02 -0.05 0.03 0.06 -0.16 -0.02 0.04 0.06 0.01 -0.10 -0.13 0.04 -0.31 -0.09 -0.05 -0.30 0.12 -0.01 0.24 0.27 -0.13 -0.19 -0.07 0.00 0.11 -0.04 0.05 0.02 -0.05 -0.05 0.09 0.27 0.35 0.20 0.01 -0.02 0.14 -0.24 -0.25 0.01 -0.01 -0.01 0.16 -0.04 0.04 0.01 0.05 0.04 -0.01 -0.03 -0.02 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.03 0.02 0.01 0.03 -0.03 -0.00 0.00 -0.01 -0.00 -0.03 0.03 0.03 0.02 0.05 -0.01 0.03 -0.02 0.01 0.01 -0.00 0.07 -0.04 -0.03 -0.08 0.02 -0.02 0.01 -0.02 0.01 -0.08 0.02 -0.03 0.05 -0.03 -0.03 0.00 -0.00 -0.00 0.01 0.01 0.04 0.00 0.00 0.00 0.08 0.11 0.04 -0.06 -0.09 0.01 -0.00 -0.00 -0.01 0.01 0.04 -0.02 0.08 -0.06 -0.02 -0.04 0.04 -0.02 -0.03 -0.05 0.04 0.10 0.06 -0.02 0.39 -0.10 0.10 -0.36 0.21 0.17 0.01 0.00 -0.07 -0.01 0.06 0.07 -0.02 0.01 -0.05 -0.41 0.24 0.21 0.45 -0.11 0.14 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.02 0.02 -0.02 -0.03 -0.01 0.04 -0.06 -0.09 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 -0.02 0.03 0.04 0.02 -0.00 -0.00 0.02 -0.02 -0.04 0.02 0.01 0.00 -0.02 0.02 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.01 -0.01 0.01 -0.00 0.00 0.01 -0.01 -0.01 0.08 -0.04 -0.12 -0.01 0.00 0.01 -0.11 0.07 0.17 -0.03 -0.07 -0.03 0.03 0.06 -0.01 0.02 -0.06 0.08 0.10 0.19 -0.08 -0.05 0.05 0.02 0.02 -0.04 0.02 0.02 0.03 -0.02 -0.06 -0.03 0.02 0.07 -0.01 0.03 0.00 -0.01 -0.02 -0.01 -0.01 0.04 0.00 -0.05 -0.05 0.01 -0.00 0.04 0.02 -0.01 -0.00 0.10 -0.03 0.03 0.41 0.31 0.01 -0.01 0.48 0.54 -0.00 -0.00 -0.00 -0.04 0.03 0.08 0.03 -0.00 -0.03 0.01 0.03 0.03 -0.00 0.01 0.01 0.02 0.04 -0.08 0.00 -0.04 0.09 0.01 -0.02 0.02 0.01 0.05 -0.08 -0.08 0.03 0.02 0.00 -0.06 0.06 -0.01 -0.01 0.01 0.01 -0.00 0.00 -0.03 0.01 -0.01 0.00 0.04 -0.03 0.01 -0.00 0.00 0.03 -0.02 -0.02 -0.03 -0.05 -0.04 -0.01 0.01 0.01 0.05 -0.01 -0.05 -0.07 -0.22 -0.10 0.03 0.22 -0.03 -0.12 -0.28 0.15 0.18 0.33 -0.13 -0.15 0.18 0.07 0.08 -0.14 0.05 0.04 0.07 -0.07 -0.19 -0.10 0.07 0.19 -0.05 0.09 -0.07 0.01 0.01 -0.03 -0.06 0.10 -0.01 -0.15 -0.17 0.03 0.01 0.16 -0.02 0.01 0.02 0.24 -0.06 0.07 -0.23 -0.28 -0.13 0.03 -0.10 -0.14 0.00 -0.00 -0.00 0.05 -0.01 -0.08 -0.03 0.01 0.03 -0.02 -0.02 -0.01 -0.01 0.01 0.01 -0.11 0.03 -0.11 0.03 -0.03 0.07 0.00 -0.03 0.06 -0.01 0.06 -0.09 0.17 -0.10 -0.04 0.02 -0.07 0.07 0.01 -0.00 0.01 0.05 -0.02 0.00 0.00 0.01 0.02 -0.01 0.05 -0.04 -0.07 0.02 -0.02 -0.02 0.03 0.04 0.01 0.04 0.04 0.01 -0.01 -0.01 -0.02 -0.00 0.02 0.15 -0.14 -0.07 -0.06 0.14 -0.03 0.13 0.29 -0.22 -0.11 -0.26 0.16 -0.06 0.23 0.07 0.02 -0.14 0.05 0.05 0.08 -0.11 -0.20 -0.07 0.12 -0.05 -0.01 -0.04 -0.22 0.17 0.19 -0.03 -0.04 0.15 0.01 -0.17 -0.20 0.05 -0.02 0.15 -0.25 0.13 0.10 -0.12 0.04 0.00 0.09 0.15 0.08 -0.02 0.01 0.03 -0.00 0.00 0.00 -0.03 -0.05 -0.03 0.03 0.03 0.01 -0.04 0.00 0.04 -0.00 0.00 0.01 0.04 -0.03 -0.01 0.01 0.01 0.00 0.01 0.04 0.01 0.01 -0.00 -0.02 -0.04 0.01 -0.00 -0.01 -0.01 0.02 -0.00 0.01 -0.00 -0.05 0.01 -0.02 -0.04 0.02 0.02 0.01 0.01 -0.01 0.04 -0.02 -0.01 0.04 -0.02 0.00 0.02 0.00 -0.01 0.02 -0.01 -0.00 -0.02 -0.02 -0.00 0.03 0.00 -0.01 -0.16 -0.05 -0.01 0.00 0.04 -0.07 0.02 -0.08 0.06 0.04 0.05 0.01 -0.08 -0.07 0.00 0.00 0.02 0.01 -0.01 0.02 0.04 -0.30 0.07 -0.13 -0.27 0.19 0.19 -0.02 -0.04 0.00 -0.02 -0.03 -0.04 0.01 0.01 0.04 0.30 -0.19 -0.20 0.38 -0.09 0.15 0.29 0.31 0.11 -0.08 -0.26 -0.22 0.00 -0.00 -0.00 -0.06 -0.05 -0.01 0.06 0.04 -0.00 -0.05 0.01 0.05 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 0.01 0.03 0.04 0.01 0.00 -0.00 -0.01 -0.03 0.01 0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.04 -0.01 0.02 0.03 -0.02 -0.02 0.00 0.00 -0.00 -0.02 0.01 0.02 -0.03 0.01 -0.01 0.02 -0.02 -0.04 -0.02 0.01 0.00 -0.02 -0.02 -0.01 0.01 -0.00 -0.00 -0.02 0.00 -0.00 0.01 0.01 -0.00 0.04 0.01 0.02 0.03 0.02 0.00 -0.03 -0.02 0.00 0.00 0.01 0.00 -0.01 0.01 0.02 0.34 -0.07 0.15 0.28 -0.18 -0.20 -0.00 -0.01 0.01 -0.00 -0.01 -0.02 0.00 0.00 0.02 -0.23 0.15 0.17 -0.28 0.06 -0.13 0.36 0.36 0.12 -0.10 -0.32 -0.28 -0.00 0.00 0.00 -0.10 -0.00 0.07 0.06 0.01 -0.03 -0.01 0.02 0.03 0.00 -0.01 -0.02 -0.12 0.10 0.04 -0.02 -0.03 -0.01 0.06 -0.03 -0.01 -0.02 0.00 0.05 0.14 -0.06 -0.01 0.03 0.03 -0.04 0.01 -0.02 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.03 -0.03 0.03 -0.03 -0.00 -0.03 -0.02 0.02 0.03 0.00 -0.05 -0.06 0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.12 -0.04 0.00 0.41 0.11 0.04 0.05 -0.08 0.14 0.03 0.38 -0.19 -0.14 -0.13 -0.03 0.26 0.19 -0.01 -0.00 -0.06 -0.05 0.00 -0.08 -0.13 -0.31 0.06 -0.15 -0.19 0.10 0.15 0.04 0.10 0.00 0.05 0.09 0.10 -0.02 -0.03 -0.12 0.01 -0.02 -0.06 -0.04 0.03 0.02 0.15 0.10 0.00 -0.03 -0.15 -0.13 0.00 -0.00 -0.00 -0.05 0.00 0.05 0.01 -0.01 -0.02 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.03 0.01 0.11 -0.02 0.00 -0.07 0.01 -0.00 -0.04 -0.01 0.01 -0.00 0.04 0.00 0.03 0.02 -0.07 0.05 0.01 0.00 -0.01 -0.01 -0.00 -0.02 0.02 -0.02 -0.02 -0.03 0.07 -0.05 0.00 -0.01 -0.02 -0.02 0.01 -0.00 -0.01 -0.02 -0.02 0.00 0.01 0.02 0.02 0.00 -0.01 0.32 0.21 0.08 -0.12 -0.17 -0.01 0.04 0.01 0.08 -0.03 0.10 -0.08 0.49 0.15 0.00 -0.21 -0.08 0.01 -0.03 -0.11 -0.20 0.03 0.29 0.33 -0.10 0.02 -0.06 0.03 -0.01 -0.02 -0.04 -0.03 0.20 0.04 -0.14 -0.20 0.09 -0.07 0.12 -0.01 -0.00 -0.02 -0.06 0.01 -0.02 -0.03 -0.05 -0.02 0.03 0.04 0.02 -0.00 0.00 0.00 0.04 0.00 -0.02 0.01 0.01 0.01 -0.00 -0.02 -0.01 0.00 0.00 0.01 0.05 -0.04 -0.04 -0.05 0.02 0.02 -0.02 0.01 0.01 -0.04 -0.04 0.03 -0.04 -0.00 -0.06 0.06 0.00 -0.01 -0.01 0.00 -0.00 0.03 -0.00 0.03 -0.03 0.03 0.03 -0.07 0.02 -0.02 -0.01 0.02 0.04 0.04 -0.01 0.02 0.00 0.01 0.01 -0.01 -0.02 -0.06 -0.03 -0.00 0.02 0.07 0.00 -0.02 0.34 0.13 0.06 -0.07 -0.06 -0.02 0.04 -0.04 0.03 0.10 -0.05 -0.01 0.47 0.15 0.01 -0.14 -0.38 -0.37 0.10 0.28 0.20 0.05 0.00 0.04 -0.00 -0.00 0.01 0.02 0.13 0.21 0.12 -0.03 -0.09 0.05 -0.09 -0.00 0.02 -0.00 0.01 0.07 -0.01 0.03 -0.00 0.01 0.01 -0.05 -0.07 -0.04 -0.00 0.00 0.00 -0.07 -0.07 -0.02 -0.16 -0.09 0.03 -0.10 0.07 0.15 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.01 0.00 0.01 0.04 0.03 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.04 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.02 -0.02 0.01 0.02 -0.01 -0.00 -0.00 -0.01 0.01 0.02 0.02 -0.00 0.01 0.05 -0.00 -0.05 -0.01 -0.01 -0.04 0.22 -0.00 -0.18 -0.02 -0.02 -0.01 0.06 0.03 0.01 0.10 0.15 -0.06 0.03 -0.01 0.02 0.00 -0.01 0.00 0.09 0.03 -0.00 -0.02 -0.05 -0.05 0.01 0.01 0.00 0.02 0.00 0.02 0.01 -0.01 -0.00 0.01 0.02 0.02 0.02 0.00 -0.00 0.00 -0.01 -0.01 0.01 0.00 0.01 0.02 -0.00 0.01 0.24 0.21 0.04 0.41 0.61 0.35 0.00 -0.00 -0.00 0.06 -0.01 -0.06 -0.04 -0.01 0.03 -0.05 -0.01 0.03 -0.00 0.01 0.01 0.00 -0.04 -0.09 -0.02 0.02 0.06 -0.03 0.01 0.04 -0.02 -0.03 -0.01 0.05 0.07 0.24 0.04 0.03 -0.01 0.01 -0.00 0.01 -0.15 0.02 -0.11 0.11 -0.09 -0.12 -0.04 0.00 0.00 0.10 -0.09 -0.13 -0.15 0.02 -0.11 0.03 0.03 0.00 0.05 0.09 0.27 0.02 -0.01 -0.02 0.11 -0.04 -0.04 -0.02 0.13 0.01 -0.10 -0.09 -0.07 0.08 0.02 0.03 -0.20 -0.06 0.01 0.52 0.10 0.01 -0.12 -0.28 -0.25 0.06 0.09 0.03 0.16 -0.06 0.02 -0.13 0.08 0.05 0.02 0.10 0.08 0.08 0.00 -0.02 0.02 -0.06 -0.05 0.02 -0.04 -0.09 -0.07 -0.01 -0.07 0.08 0.09 0.03 0.03 0.06 0.03 -0.00 -0.00 -0.00 -0.02 -0.00 0.01 0.01 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 0.02 0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.02 -0.03 -0.09 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.05 0.03 0.02 0.05 -0.02 0.01 -0.01 -0.01 0.00 0.02 0.03 0.09 0.00 0.00 0.00 -0.09 -0.02 -0.01 -0.05 -0.04 -0.00 0.03 0.05 -0.03 -0.03 0.00 -0.01 -0.02 -0.02 -0.00 -0.04 -0.00 -0.00 -0.02 -0.04 -0.02 0.02 0.03 0.02 0.46 -0.10 0.20 -0.33 0.22 0.23 -0.01 -0.00 0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.33 -0.23 -0.27 -0.43 0.08 -0.22 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 0.02 0.01 -0.00 -0.01 0.03 0.01 -0.01 0.00 -0.00 -0.00 0.03 -0.04 0.04 -0.07 -0.01 0.02 0.01 0.02 -0.02 -0.05 0.02 -0.05 -0.01 0.00 -0.01 0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.03 0.02 -0.01 0.01 0.01 0.01 -0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.01 0.73 0.15 0.04 -0.08 0.01 0.01 0.04 0.07 0.00 -0.05 -0.11 0.03 -0.07 0.13 0.03 0.39 0.05 0.01 0.09 0.17 0.04 -0.12 -0.29 -0.22 0.03 -0.00 0.01 -0.01 0.01 0.01 0.03 0.03 -0.06 0.00 0.05 0.08 -0.03 0.01 -0.05 0.04 -0.02 -0.03 -0.03 0.01 -0.02 -0.03 -0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.11 0.03 -0.06 -0.02 0.01 0.03 -0.08 -0.03 0.03 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.06 -0.02 -0.03 -0.06 -0.03 0.02 -0.04 0.03 0.02 0.00 -0.00 -0.01 -0.01 -0.05 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.01 -0.01 -0.01 0.00 0.00 0.01 -0.00 0.00 0.06 0.03 -0.02 0.00 0.00 0.02 -0.02 -0.03 -0.01 0.17 0.09 0.03 0.46 0.07 0.05 -0.18 -0.24 0.06 0.22 0.31 -0.14 0.36 0.11 -0.01 -0.11 0.03 0.01 0.18 0.35 0.23 -0.06 -0.07 -0.01 0.06 -0.01 0.02 -0.07 0.03 0.04 0.02 -0.03 -0.00 -0.06 0.05 0.05 -0.05 0.07 0.09 0.06 -0.04 -0.05 -0.06 0.01 -0.04 0.10 0.06 -0.01 -0.02 -0.01 0.00 -0.00 0.00 0.00 -0.08 -0.02 0.02 0.01 -0.02 -0.03 0.07 0.03 -0.03 -0.00 0.01 0.01 0.05 -0.03 -0.08 -0.02 0.01 -0.01 0.02 -0.01 0.03 -0.06 -0.01 0.03 -0.02 0.01 0.02 0.00 -0.03 -0.01 -0.01 -0.00 0.00 -0.03 0.01 -0.01 0.01 -0.00 -0.00 0.02 -0.01 -0.02 0.03 -0.01 -0.01 -0.03 0.00 -0.02 -0.07 -0.02 0.03 0.01 0.01 0.03 0.02 0.03 0.02 -0.23 -0.06 -0.05 0.49 0.09 0.07 0.22 0.43 -0.24 -0.08 -0.10 0.06 0.42 0.08 -0.00 -0.01 0.09 -0.01 0.12 0.22 0.16 -0.05 -0.01 0.02 0.06 -0.02 0.03 -0.03 0.00 0.02 0.03 0.01 0.03 -0.03 0.06 0.05 -0.05 0.05 0.09 -0.00 0.01 0.01 0.08 -0.02 0.03 -0.06 0.00 0.04 0.01 -0.02 -0.03 -0.00 -0.00 -0.00 -0.02 -0.03 0.02 0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.01 -0.02 -0.01 -0.01 0.02 0.05 0.08 -0.04 0.01 0.02 0.03 0.01 -0.00 -0.00 -0.05 -0.09 -0.08 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 0.01 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 0.04 -0.05 -0.03 0.07 0.02 0.02 -0.15 -0.34 0.20 -0.15 -0.38 0.17 -0.21 -0.10 -0.02 0.17 0.11 0.01 0.15 0.31 0.22 0.20 0.38 0.24 -0.01 0.00 -0.01 -0.03 0.02 0.02 0.02 -0.03 0.13 -0.10 0.07 0.05 -0.04 0.08 0.17 -0.00 -0.00 -0.01 -0.02 0.01 -0.01 -0.03 -0.04 -0.02 0.01 0.04 0.03 0.00 0.00 0.00 0.02 0.02 -0.02 -0.02 -0.03 -0.02 0.01 0.01 -0.00 0.00 -0.00 -0.01 0.02 0.01 0.03 -0.00 -0.01 0.01 -0.04 -0.08 0.04 0.03 0.01 0.01 -0.01 0.00 0.00 -0.04 -0.05 -0.06 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.04 -0.02 0.02 -0.00 -0.00 -0.01 0.02 0.03 0.02 0.14 0.05 0.05 -0.20 0.00 -0.04 0.17 0.37 -0.22 0.15 0.43 -0.19 -0.38 -0.12 -0.01 0.17 0.07 -0.00 0.06 0.14 0.10 0.20 0.32 0.18 -0.01 -0.00 -0.00 0.04 -0.03 -0.03 -0.00 -0.03 0.08 -0.06 0.03 0.02 -0.01 0.04 0.08 0.00 0.00 0.00 0.00 -0.00 0.00 0.06 0.11 0.07 -0.00 -0.08 -0.07 -0.00 0.00 0.00 -0.05 0.06 0.09 0.11 0.12 0.04 -0.10 -0.04 0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.03 0.01 0.01 -0.01 -0.07 -0.00 -0.04 -0.02 -0.00 -0.01 0.00 0.00 -0.00 -0.02 -0.02 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.17 0.05 -0.09 -0.00 -0.00 -0.00 -0.12 -0.16 -0.08 -0.06 -0.02 -0.01 -0.19 -0.05 -0.02 0.23 0.45 -0.26 -0.22 -0.05 -0.01 0.02 0.04 0.03 0.25 0.11 -0.02 0.06 0.11 0.06 0.04 0.08 0.05 0.02 -0.01 0.01 0.03 -0.01 -0.02 0.02 0.01 0.06 -0.01 0.06 0.05 -0.01 0.01 0.07 -0.00 0.01 0.01 0.03 -0.01 0.01 -0.15 -0.34 -0.25 -0.03 0.20 0.26 -0.00 0.00 0.00 -0.03 -0.01 0.01 0.02 0.02 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.03 -0.02 -0.02 -0.10 -0.03 -0.01 0.01 0.00 0.00 0.11 0.05 0.02 -0.00 0.00 -0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 0.03 0.04 0.01 -0.01 -0.00 -0.01 0.00 -0.01 0.02 0.01 -0.01 0.00 0.00 0.01 -0.02 -0.03 -0.02 0.32 0.06 -0.00 0.48 0.09 0.07 0.05 0.12 -0.11 -0.09 -0.06 0.03 -0.35 -0.18 -0.06 -0.43 -0.15 0.03 -0.08 -0.11 -0.07 0.08 0.08 0.04 0.03 -0.01 0.02 -0.03 0.01 0.03 -0.07 -0.07 -0.17 -0.02 -0.22 -0.15 0.04 -0.01 -0.21 -0.00 0.00 0.00 0.03 -0.01 0.01 -0.04 -0.06 -0.03 0.00 0.05 0.05 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.06 0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.07 -0.11 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.11 0.04 0.02 0.08 0.03 0.00 0.01 0.03 -0.02 -0.01 -0.00 0.00 -0.15 -0.02 0.02 -0.27 -0.08 -0.01 -0.10 -0.17 -0.09 -0.03 -0.08 -0.05 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.19 0.19 0.43 0.00 0.44 0.29 -0.16 0.10 0.47 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.02 0.02 0.01 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.02 0.06 0.01 -0.01 -0.01 0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.03 -0.05 -0.15 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.15 0.07 0.04 0.16 -0.06 0.02 0.00 -0.00 -0.00 0.15 -0.05 0.01 -0.13 0.07 0.04 -0.00 -0.01 -0.01 -0.03 -0.03 -0.11 0.00 0.01 0.00 0.02 0.02 0.01 -0.07 -0.03 -0.01 -0.02 -0.05 0.05 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 0.42 -0.04 0.31 -0.27 0.24 0.34 0.00 -0.00 0.02 -0.00 0.02 0.02 0.00 -0.00 0.02 -0.21 0.20 0.31 0.28 -0.01 0.25 0.03 0.02 0.00 -0.00 -0.02 -0.02 -0.00 -0.00 -0.00 0.13 0.25 0.16 -0.05 -0.09 -0.06 -0.07 -0.01 0.05 -0.00 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.02 0.00 -0.06 -0.06 -0.07 0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.14 -0.14 0.01 0.00 0.02 0.04 0.06 0.04 0.03 -0.08 -0.10 0.10 -0.08 0.07 0.18 0.26 0.25 -0.10 -0.59 0.17 -0.04 0.00 0.02 -0.05 0.02 -0.02 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 -0.00 -0.02 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.03 -0.03 -0.03 0.00 -0.01 -0.01 0.31 0.21 -0.03 -0.03 -0.19 -0.20 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.02 -0.05 -0.01 0.00 0.00 -0.01 -0.02 0.04 0.00 0.00 -0.00 -0.00 0.02 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.11 0.32 0.39 -0.09 0.45 -0.25 0.01 0.01 -0.01 -0.04 -0.06 0.02 0.11 -0.26 -0.25 0.11 -0.29 0.22 -0.01 -0.08 0.10 -0.14 0.03 0.05 0.02 -0.00 0.01 0.01 -0.00 -0.00 0.08 0.10 0.10 -0.18 -0.09 -0.04 -0.14 0.15 -0.12 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.03 -0.02 0.02 0.02 0.01 0.02 0.01 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.06 -0.00 -0.04 0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.01 0.02 0.00 0.00 0.00 -0.02 -0.03 -0.02 0.00 -0.02 -0.02 0.02 -0.02 0.01 0.22 0.28 0.59 0.68 -0.18 0.05 -0.02 -0.06 -0.04 0.01 -0.04 0.03 -0.00 -0.01 0.01 -0.00 0.01 0.01 0.01 -0.00 0.01 -0.01 0.03 0.01 0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.03 -0.01 0.02 0.00 0.05 0.06 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.03 -0.00 0.05 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.05 0.00 0.02 0.01 0.02 -0.01 0.00 0.00 0.01 0.01 -0.01 0.00 0.04 -0.01 -0.01 0.00 -0.01 0.02 0.03 0.27 -0.49 0.50 -0.15 -0.19 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.18 0.31 -0.42 0.01 0.07 0.01 0.01 -0.25 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.05 -0.01 -0.00 0.00 -0.01 0.01 -0.03 0.00 0.01 -0.00 -0.00 -0.02 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.03 0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.09 0.28 0.34 -0.01 0.40 -0.21 0.01 0.01 0.05 0.03 -0.06 0.02 -0.07 0.20 0.20 -0.09 0.24 -0.17 0.02 0.13 -0.13 0.20 -0.03 -0.06 0.02 -0.01 0.01 0.02 -0.01 -0.01 -0.11 -0.11 -0.22 0.32 0.12 0.03 0.19 -0.22 0.21 0.02 -0.01 -0.01 0.03 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.02 0.00 0.00 -0.00 0.00 -0.02 0.05 0.00 -0.00 0.00 0.00 -0.04 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.08 -0.09 -0.01 -0.10 0.05 -0.00 0.00 -0.03 -0.03 0.02 -0.01 0.11 -0.32 -0.32 0.12 -0.36 0.27 0.02 0.20 -0.19 0.27 -0.06 -0.09 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.09 -0.28 0.42 0.08 -0.01 0.06 -0.10 0.29 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.02 -0.03 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.01 0.02 -0.04 -0.00 -0.01 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.02 0.14 0.13 -0.06 0.14 -0.11 0.02 0.11 -0.17 0.19 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.28 0.54 -0.15 0.12 -0.29 -0.21 -0.40 0.39 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.01 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.11 0.05 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.07 0.00 0.08 0.03 -0.05 -0.09 -0.00 0.00 0.00 0.08 -0.07 -0.10 0.13 -0.02 0.10 0.00 -0.00 -0.00 -0.12 0.05 0.00 0.00 0.00 0.00 -0.02 0.05 0.06 0.02 0.09 -0.04 0.02 0.04 0.01 0.03 -0.04 0.01 -0.00 0.01 0.01 -0.01 0.02 -0.01 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.42 0.11 -0.13 -0.37 0.22 0.18 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.01 -0.01 0.00 -0.35 0.22 0.20 -0.44 0.11 -0.16 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.11 -0.07 0.02 -0.05 -0.11 -0.08 -0.15 -0.13 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.24 0.19 0.01 0.00 -0.00 -0.00 0.11 0.21 0.14 0.01 0.01 0.01 0.00 0.01 -0.00 0.13 0.17 0.09 0.12 -0.04 0.00 -0.02 -0.02 -0.01 0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.30 -0.44 -0.24 -0.04 -0.40 -0.41 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.02 0.05 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.07 -0.10 -0.33 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.14 0.02 0.20 -0.07 0.11 0.21 0.00 -0.00 0.00 0.06 -0.12 -0.23 -0.12 -0.03 -0.20 0.00 0.00 0.00 0.06 0.11 0.35 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.05 -0.05 0.01 -0.01 -0.04 -0.00 -0.02 0.06 -0.03 -0.00 -0.00 -0.01 0.01 -0.00 0.01 0.00 0.01 0.00 -0.00 0.00 0.00 -0.35 0.14 -0.00 0.33 -0.15 -0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.31 0.13 0.02 0.25 -0.12 -0.05 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.20 0.08 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.29 -0.09 0.07 0.26 -0.14 -0.10 -0.00 -0.00 -0.00 -0.22 0.11 0.07 -0.26 0.09 -0.04 -0.00 -0.00 -0.00 0.12 -0.05 -0.01 0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.01 0.00 -0.00 0.01 0.01 -0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.39 0.06 -0.23 -0.28 0.22 0.29 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.13 -0.14 -0.21 0.23 -0.02 0.20 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.12 -0.25 -0.53 0.02 -0.04 -0.08 -0.01 -0.01 -0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.16 0.33 0.70 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.02 0.01 -0.01 -0.00 0.00 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.02 0.05 -0.03 -0.00 -0.00 -0.00 0.00 -0.02 0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.09 -0.09 -0.01 0.01 0.02 -0.04 0.02 0.01 -0.00 -0.01 -0.01 0.14 -0.49 0.62 0.05 -0.17 -0.31 0.05 -0.02 0.00 -0.07 0.27 -0.34 -0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.00 0.00 -0.01 0.01 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.03 0.01 -0.00 -0.00 -0.00 0.03 0.02 -0.05 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 -0.06 -0.01 0.02 0.05 -0.02 0.01 0.00 0.00 -0.00 -0.01 0.04 -0.15 0.20 0.05 -0.15 -0.27 -0.46 0.20 0.05 0.12 -0.42 0.53 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.14 -0.08 -0.01 -0.04 0.16 -0.20 -0.04 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.05 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.03 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.06 0.07 0.02 -0.05 -0.09 -0.19 0.08 0.02 0.03 -0.10 0.12 0.00 0.00 0.00 0.00 0.00 0.00 -0.43 0.23 0.04 0.09 -0.41 0.52 0.34 0.32 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.07 0.02 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.11 0.60 -0.60 -0.09 0.17 0.41 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.03 -0.04 -0.02 0.06 0.11 0.14 -0.06 -0.02 0.01 -0.04 0.06 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.02 0.01 0.00 0.00 -0.02 0.03 0.02 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.01 0.02 0.01 -0.00 0.00 0.00 -0.06 0.05 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.02 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.06 0.06 0.02 -0.03 -0.08 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.02 -0.08 0.11 0.04 -0.12 -0.20 0.71 -0.28 -0.09 0.06 -0.26 0.33 -0.00 0.00 0.00 0.00 0.00 0.00 -0.28 0.15 0.03 -0.02 0.11 -0.14 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.02 0.01 -0.00 0.00 0.00 -0.01 -0.08 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.04 -0.03 0.06 -0.12 -0.26 -0.07 0.04 0.01 -0.00 -0.01 -0.03 0.08 -0.29 0.33 -0.13 0.41 0.67 -0.03 0.01 0.00 0.03 -0.11 0.14 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.09 0.04 0.01 -0.01 0.06 -0.08 0.03 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.02 0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.07 -0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.08 0.07 -0.02 0.03 0.07 -0.26 0.14 0.05 0.00 -0.09 -0.19 0.01 -0.05 0.06 -0.01 0.03 0.06 0.19 -0.08 -0.03 0.04 -0.14 0.19 0.00 -0.00 -0.00 0.00 0.00 0.00 0.44 -0.22 -0.06 0.08 -0.36 0.48 -0.26 -0.23 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.05 0.01 -0.03 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.04 -0.03 0.03 -0.06 -0.13 0.63 -0.35 -0.12 -0.01 0.22 0.49 0.01 -0.06 0.07 -0.00 0.01 0.02 0.06 -0.02 -0.01 0.02 -0.06 0.08 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.13 -0.06 -0.02 0.03 -0.14 0.19 -0.16 -0.15 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 -0.01 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.03 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.15 0.14 -0.07 0.13 0.28 0.11 -0.06 -0.02 -0.00 0.04 0.08 0.02 -0.07 0.08 -0.02 0.05 0.08 0.16 -0.07 -0.02 0.01 -0.03 0.04 0.00 -0.00 -0.00 -0.01 -0.00 -0.02 0.43 -0.24 -0.05 -0.03 0.05 -0.06 0.52 0.51 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.08 -0.01 0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.06 -0.29 0.27 -0.16 0.31 0.67 0.09 -0.05 -0.02 -0.00 0.02 0.06 0.03 -0.10 0.12 -0.03 0.10 0.16 -0.07 0.03 0.01 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.03 -0.00 -0.04 -0.29 0.16 0.03 0.01 0.01 -0.01 -0.20 -0.20 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.05 -0.07 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.02 -0.50 0.28 0.08 0.01 0.33 0.74 -0.00 0.02 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.00 -0.05 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.05 -0.00 -0.06 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.02 0.04 -0.01 0.01 0.00 0.00 0.02 0.05 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.04 -0.07 0.55 0.05 0.74 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.00 0.04 0.10 -0.15 -0.30 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 -0.03 -0.07 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.02 0.00 0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.25 0.40 0.76 0.06 0.00 0.08 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.26 -0.03 -0.33 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.02 -0.02 -0.00 -0.02 0.00 -0.00 -0.00 -0.03 -0.00 -0.04 0.02 -0.03 -0.06 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.06 0.10 0.19 0.17 0.01 0.22 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.32 0.03 0.40 -0.23 0.34 0.65 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.03 0.01 0.00 0.01 -0.00 0.00 0.00 -0.04 -0.00 -0.05 -0.01 0.02 0.04 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.10 0.16 0.30 -0.13 -0.01 -0.17 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.46 0.05 0.57 0.16 -0.23 -0.44 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 0.01 0.04 -0.00 0.00 -0.00 -0.06 -0.02 0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.34 -0.13 -0.43 0.70 0.16 -0.39 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.05 -0.02 -0.06 0.00 0.00 0.00 -0.05 -0.01 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.50 0.19 0.62 0.49 0.11 -0.27 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 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 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 288.11417 0.99769 0.06691 0.01158 -0.06706 0.99766 0.01334 -0.01066 -0.01408 0.99984 asymmetric 1 0.01744 0.01035 0.00784 0.36343 0.21572 0.16335 785909.2 26.89 41.19 50.25 78.92 91.77 96.69 137.35 159.00 187.84 201.08 249.51 255.00 317.80 334.80 356.00 430.47 458.65 467.66 534.37 556.48 584.04 597.92 619.63 677.04 763.69 771.35 909.09 930.41 944.39 969.72 994.44 1054.05 1071.88 1090.09 1141.64 1152.31 1196.91 1211.96 1232.86 1244.35 1291.18 1297.12 1346.57 1384.36 1399.62 1411.71 1415.56 1456.26 1473.83 1486.00 1504.19 1532.51 1570.63 1594.63 1624.99 1658.56 1672.38 1678.17 1710.01 1763.16 1767.94 1779.99 1827.99 1872.50 1883.65 1897.57 1927.40 1931.23 1944.14 1954.28 1985.95 1995.12 2004.63 2028.14 2045.46 2065.82 2090.95 2141.06 2143.30 2149.94 2162.03 2167.15 2174.53 2195.88 2216.84 2320.07 2355.47 3372.22 4332.01 4336.72 4343.61 4376.26 4384.81 4395.18 4433.77 4437.32 4444.12 4454.10 4518.21 4575.25 4583.86 4608.41 4610.35 4672.08 4678.08 0.299337 0.318379 0.319323 0.248936 -1260.987324 -1260.968282 -1260.967338 -1261.037725 199.786 70.546 148.142 0.000 0.000 0.000 0.889 2.981 42.872 0.889 2.981 34.483 198.008 64.584 70.787 1 0.593 1.986 6.769 2 0.593 1.984 5.922 3 0.594 1.983 5.528 4 0.596 1.976 4.634 5 0.597 1.972 4.337 6 0.598 1.970 4.234 7 0.603 1.952 3.545 8 0.606 1.941 3.260 9 0.612 1.923 2.938 10 0.615 1.914 2.807 11 0.627 1.875 2.398 12 0.628 1.870 2.357 13 0.648 1.809 1.952 14 0.653 1.791 1.858 15 0.661 1.767 1.749 16 0.692 1.675 1.421 17 0.705 1.638 1.316 18 0.709 1.625 1.285 19 0.743 1.531 1.074 20 0.755 1.498 1.013 21 0.771 1.457 0.941 22 0.779 1.436 0.907 23 0.792 1.403 0.856 24 0.828 1.315 0.736 25 0.886 1.182 0.585 26 0.891 1.170 0.574 0.152413e+24 23.183022 53.380880 0.103389e+09 8.014474 18.454009 0.100000e+01 0.000000 0.000000 0.192221e+09 8.283801 19.074156 0.766913e+07 6.884746 15.852714 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1261.2866606 4.75E-9 6.894E-6 0.299337 0.3183787 -1260.968282 -1260.9673378 -1261.0377251 4.5113964,-4.5680413,0.0566448,-2.2265673,-4.3474132,3.2505867 C01 [X(C15H17Cl1N4)] 1.578045 0.6983543 -1.0834197 -0.6026757 0.4414362 0.0111129 0.4124295 -0.3999683 -0.0011665 0.0056745 0.0012312 -0.0770578 -0.6293542 -0.3738458 0.0419949 -0.2220295 -0.2347757 -0.0315045 0.0829082 -0.0360547 -0.0805347 -0.0273896 0.0863822 0.0222989 -0.1179895 -0.4179362 0.0678811 0.1702929 0.2419848 -0.3359274 -0.6558306 -0.2353882 -0.0849462 -0.0608568 -0.4149793 0.0608138 -0.0925447 0.0343389 -0.3544189 -0.3270291 0.0083236 -0.0272238 0.0172671 -0.2948134 0.0016014 -0.0250035 0.0105393 -0.2918794 0.1164987 -0.089181 0.0676833 -0.0858422 0.2359931 0.0011032 0.0828293 -0.0351064 0.1395612 0.1067557 0.0852427 -0.0586287 0.0915558 -0.0114768 0.0015223 -0.0725601 0.0045715 0.0398587 0.5091315 0.3262888 0.0517422 0.2566594 0.3246561 0.1558719 -0.0569624 0.1034278 0.1312008 0.0096005 0.008715 0.0023776 -0.1182144 0.0811602 0.0630663 0.0426964 0.0440683 0.1079078 0.0402387 -0.1468403 0.003827 -0.1855823 0.0454127 0.0183496 -0.0293244 0.0198472 -0.1221909 0.1440313 -0.001365 -0.0063621 0.0819401 0.131964 -0.0224936 -0.0255894 -0.0117312 0.1504091 0.0365873 -0.0040721 0.0198223 -0.0489853 0.0161114 -0.0664932 0.0353393 -0.0622114 0.1294423 -0.0529574 -0.0476053 0.0143105 0.0181213 -0.075789 -0.0630666 -0.0525959 0.0202442 -0.0040246 -0.0631411 0.0021236 -0.0554384 -0.0428399 -0.0455453 0.0479894 -0.0079503 -0.0357003 0.0410149 0.0403864 -0.0191504 0.0083763 -0.0515659 0.0552132 0.0742574 -0.0034716 0.0607344 0.0352348 -0.1813552 0.1277067 -0.1046983 0.1230781 -0.1984984 0.0279054 -0.0926357 0.0345308 0.0154803 -0.2365862 0.0930892 0.0742938 0.0937067 -0.1523875 -0.0819004 0.0615933 -0.0889261 0.0113379 0.4852228 0.3199612 -0.06184 0.2719342 0.3247745 -0.0577275 -0.164022 -0.2055547 0.1031454 0.8401489 -0.6877731 -0.0223007 -0.6483375 0.5076621 -0.0131897 -0.0207951 -0.0102973 0.0477002 0.2640686 -0.0146889 0.1270967 -0.0401998 0.1389579 -0.2050659 0.1454148 -0.1596701 0.2956489 0.0044245 -0.0437637 -0.005642 -0.0163276 -0.0482774 -0.065731 -0.0006794 -0.0834747 -0.0059835 0.049933 0.0000611 -0.0201122 0.0318731 0.0093588 0.0514866 -0.0419992 0.0783942 -0.0609317 -0.0418439 -0.0044098 -0.0011994 0.109127 -0.0483583 -0.0157443 -0.0087005 -0.0156237 0.0727149 0.0549609 -0.0257049 -0.0364765 -0.0727761 0.041449 0.0291557 0.021472 0.0556698 -0.0105089 -0.0006772 -0.0118425 -0.0140316 0.0006515 -0.0555879 -0.0866507 -0.0261653 -0.1277429 -0.0632286 0.0209616 -0.0102089 0.0202238 0.0088951 -0.0168466 0.0687835 0.0043224 0.0922372 -0.0548245 -0.1670458 0.0751083 0.0008164 0.0877952 -0.0366562 0.0445907 0.0215158 0.0298704 0.0325885 0.0404946 -0.0072434 0.0217231 -0.063825 -0.0480729 -0.0778235 -0.0098598 -0.0755572 -0.1146675 0.0900355 0.0225949 -0.0100263 0.0247666 0.0784195 0.056303 -0.0205795 0.054734 0.033956 0.0324989 0.0420736 0.0731047 0.0419795 0.0995423 -0.025607 0.0981666 -0.0298206 -0.0072052 -0.0474262 0.1258915 -0.0250719 0.124497 -0.0231382 0.0120809 0.0008009 0.0016988 0.0243907 0.0761517 -0.0168726 -0.0418417 -0.0080962 -0.0406554 -0.1178067 -0.0118678 -0.0599246 -0.08871 -0.127292 -0.1142281 0.0522042 -0.1092268 0.0107018 0.0395521 0.0248771 0.0256433 0.0439694 0.0517787 0.0419626 0.0585481 0.0335755 0.104882 0.0021382 0.0557977 -0.0018961 0.0239759 0.0796196 0.049172 -0.0196816 0.0409989 0.0798373 0.051617 -0.0163985 0.0590414 0.0184603 0.0519441 0.0059307 -0.0262266 0.0156428 0.16335 0.0238295 -0.0363877 0.0307722 0.0928837 0.0151307 -0.0078797 -0.0498085 0.0062003 0.1143168 0.0320723 -0.0376084 0.0357122 0.0812118 239.772897|-23.6160333|193.7681662|-3.6299626|-17.0692078|181.727483 -0.000002450 0.000002520 0.000000104 0.000025591 -0.000005763 0.000029805 -0.000019832 -0.000000500 -0.000011029 -0.000009536 -0.000010205 0.000006612 -0.000000664 0.000000469 -0.000002260 0.000004461 0.000001258 -0.000006205 -0.000000720 -0.000010887 0.000001464 -0.000028867 0.000003106 0.000001011 -0.000001185 0.000012135 0.000001834 0.000004806 -0.000001325 0.000001337 -0.000007488 -0.000001872 -0.000005527 -0.000000222 -0.000003263 0.000004490 0.000001517 -0.000002473 -0.000001017 0.000001518 -0.000001851 0.000000709 -0.000001039 -0.000006828 0.000009703 -0.000004600 0.000002809 0.000001893 -0.000005349 0.000005317 -0.000001591 0.000014570 0.000013781 -0.000018622 0.000000617 0.000000349 -0.000001411 0.000009346 0.000013099 -0.000007394 -0.000000645 0.000002416 0.000000274 0.000002689 0.000003242 -0.000001609 0.000006863 -0.000000267 -0.000001729 0.000005423 -0.000003916 -0.000003823 -0.000000204 -0.000003593 -0.000000983 0.000001563 -0.000004060 0.000001274 0.000001511 -0.000001906 0.000001581 0.000002438 0.000000354 0.000002624 -0.000000324 -0.000000227 0.000001770 0.000000797 0.000000304 -0.000001585 -0.000001060 0.000002132 -0.000001647 0.000001210 0.000000066 -0.000001613 0.000001698 0.000002282 -0.000000130 0.000001462 -0.000001561 0.000000705 0.000002920 -0.000001150 -0.000001301 -0.000005326 -0.000003655 0.000002691 -0.000001493 -0.000000336 -0.000000404 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/gas/CONF20/opt-b #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 myclobutanil CONF20 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 570 A 550 A 550 873 570 76 76 1624.4496925633 37 37 37 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 -0.0416695718 0.000000 6.475469 0.000000 5.900071 1.360640 0.000000 6.842367 2.193375 2.263564 0.000000 7.499265 3.802247 5.014756 4.751784 0.000000 6.083999 2.521991 3.411561 4.385196 2.623488 0.000000 6.794919 3.863157 4.662775 5.882107 3.439603 1.561608 0.000000 6.763036 1.449931 2.441041 3.609352 3.414065 1.565861 2.559045 0.000000 8.319117 4.498011 5.491561 6.519462 3.692142 2.624220 1.534244 3.093529 0.000000 4.548942 2.909512 3.267884 4.394435 3.494277 1.535618 2.547010 2.546704 3.953121 0.000000 9.157944 5.984447 6.888989 8.040560 4.940353 3.978859 2.558233 4.554184 1.536654 5.098588 0.000000 6.768081 3.041075 4.187631 4.407838 1.152923 1.471148 2.455456 2.445283 3.011047 2.472357 4.364366 0.000000 4.020364 3.590028 3.906628 4.439894 3.480452 2.566010 3.654721 3.613550 4.992345 1.395062 6.115808 2.803059 0.000000 4.015820 3.451952 3.320693 4.988823 4.852389 2.533844 3.082649 3.102049 4.536755 1.398907 5.496110 3.773969 2.401008 0.000000 9.177767 6.479534 7.143759 8.644619 6.156793 4.630352 3.135577 5.042268 2.577189 5.509802 1.532815 5.392989 6.679907 5.518835 0.000000 2.725996 4.557272 4.505255 5.074718 4.813522 3.848760 4.809679 4.765928 6.241722 2.427982 7.263422 4.195762 1.393892 2.781506 7.666489 0.000000 2.725943 4.446501 4.003114 5.563860 5.886547 3.824235 4.384155 4.385007 5.877176 2.428565 6.742238 4.899769 2.783576 1.389036 6.667948 2.418304 0.000000 6.997821 1.354846 2.216674 1.319429 3.622655 3.323103 4.776346 2.540968 5.281091 3.701201 6.813708 3.248926 3.948805 4.498650 7.514407 4.899866 5.354244 0.000000 1.757017 4.910088 4.538492 5.594453 5.858240 4.327088 5.092809 5.067428 6.603477 2.791927 7.523710 5.056176 2.400475 2.398456 7.649748 1.388535 1.391971 5.517958 0.000000 6.147898 2.091914 1.321514 1.362568 5.414985 4.351070 5.754326 3.481452 6.555154 4.108166 8.012241 4.802652 4.360097 4.318765 8.382119 4.801300 4.763289 2.097503 4.982442 0.000000 6.596914 4.655801 5.422636 6.519785 3.519903 2.155606 1.094317 3.489950 2.162966 2.720987 2.730014 2.695861 3.538914 3.326230 3.380970 4.603556 4.437846 5.451699 4.965738 6.437891 0.000000 6.560446 4.072139 4.595417 6.178675 4.444487 2.152452 1.091855 2.790511 2.167437 2.719916 2.857446 3.381491 4.003500 2.716697 2.859623 4.958187 3.980946 5.192120 4.936610 5.809746 1.751365 0.000000 7.824083 2.077899 3.232197 4.004983 3.346640 2.191867 2.850309 1.089856 2.809368 3.485085 4.293653 2.609218 4.467659 4.138011 4.946200 5.711637 5.452441 2.799645 6.112637 4.122259 3.826612 3.249938 0.000000 6.736233 2.047760 2.488490 4.205539 4.422357 2.180445 2.713045 1.088855 3.292474 2.859642 4.565874 3.380967 4.121016 2.904145 4.714530 5.101850 4.170698 3.343632 5.110176 3.741046 3.715500 2.505338 1.768693 0.000000 8.703803 4.211312 5.164210 6.276822 4.191996 2.932849 2.171285 2.810220 1.096329 4.316389 2.154402 3.474960 5.473581 4.759419 2.801591 6.715458 6.139122 5.061130 6.985001 6.256852 3.068995 2.478541 2.319632 2.844904 0.000000 8.687779 4.588183 5.752323 6.399494 2.983687 2.803483 2.160681 3.337425 1.094802 4.228737 2.156140 2.616367 5.041713 5.085143 3.501122 6.377089 6.407875 5.103987 6.951393 6.661077 2.561183 3.063397 2.871145 3.838681 1.758192 0.000000 10.196049 6.563604 7.555101 8.562843 5.356519 4.756934 3.483389 5.156864 2.148500 6.011838 1.094904 4.948430 6.998410 6.484600 2.156162 8.208413 7.767746 7.292367 8.535585 8.635272 3.713152 3.851433 4.682092 5.225372 2.482875 2.416712 0.000000 9.015290 6.477076 7.393764 8.450772 4.894814 4.210416 2.788108 5.101236 2.159617 5.166136 1.096458 4.425472 6.006231 5.648465 2.164234 7.099740 6.793905 7.232445 7.434915 8.470349 2.511067 3.218569 4.949048 5.219420 3.057330 2.492415 1.751815 0.000000 4.862195 3.801654 4.378911 4.416311 2.760717 2.782819 3.926731 3.866793 5.057778 2.154986 6.222549 2.419563 1.083067 3.389849 7.010798 2.136231 3.866489 3.836771 3.374957 4.663067 3.751059 4.521681 4.526262 4.596874 5.600310 4.870962 7.003252 6.049205 0.000000 4.852754 3.555958 3.390741 5.351816 5.303038 2.733457 2.930321 2.963322 4.229910 2.161778 5.096076 4.161135 3.391111 1.083021 4.891773 3.864058 2.126933 4.790596 3.370576 4.579281 3.398921 2.241933 3.923368 2.409078 4.282205 4.959606 6.065105 5.411747 4.299219 0.000000 8.284389 6.301249 6.819050 8.457820 6.180207 4.365561 2.881773 4.922979 2.898060 4.964183 2.191223 5.305489 6.130039 4.792482 1.093503 6.978783 5.826775 7.412103 6.836421 8.078915 2.998920 2.346701 5.065427 4.510880 3.236722 3.895343 3.079059 2.515672 6.589563 4.170889 0.000000 9.480083 6.267790 6.868230 8.449255 6.477160 4.796417 3.476330 4.859542 2.814754 5.746549 2.179641 5.664357 7.020881 5.659978 1.095151 8.023378 6.851494 7.353126 7.938190 8.127313 4.006334 3.067084 4.685794 4.388542 2.594839 3.786260 2.541392 3.079844 7.394873 4.888429 1.768049 0.000000 10.006955 7.569596 8.232223 9.730347 7.041317 5.668792 4.141159 6.129723 3.518631 6.508035 2.178084 6.351378 7.628164 6.490393 1.092921 8.575744 7.570374 8.587615 8.538977 9.474079 4.223274 3.888044 5.996021 5.800873 3.777646 4.316020 2.466802 2.524672 7.939605 5.869304 1.760404 1.766236 0.000000 2.865587 5.327177 5.296693 5.498677 5.218708 4.719689 5.713916 5.655928 7.094438 3.408288 8.109848 4.808046 2.155213 3.863689 8.603892 1.082199 3.397989 5.444132 2.147930 5.376276 5.418156 5.956814 6.545270 6.087057 7.618566 7.117241 9.026507 7.864681 2.462324 4.946151 7.933813 9.010054 9.487564 0.000000 2.862279 5.156636 4.521649 6.278351 6.900576 4.685929 5.074215 5.080252 6.522518 3.410158 7.272747 5.873014 3.865673 2.152488 6.979441 3.396707 1.082158 6.154176 2.149939 5.311385 5.171658 4.475038 6.141247 4.662738 6.703897 7.169423 8.310700 7.375299 4.948526 2.452585 6.070270 7.094208 7.830143 4.288493 0.000000 7.676987 2.143091 3.244288 2.147427 2.994165 3.450476 4.819196 2.880322 5.107826 4.099306 6.632710 2.935862 4.249424 5.113297 7.525695 5.344256 6.056463 1.079171 6.144988 3.155684 5.430703 5.429190 2.815730 3.854797 4.958441 4.715012 7.000030 7.002901 3.878621 5.427195 7.538515 7.425936 8.561592 5.802892 6.932080 0.000000 6.103799 3.132390 2.099696 2.153452 6.430956 5.298521 6.666341 4.465779 7.538213 4.859922 8.962254 5.814546 5.020739 4.862012 9.234242 5.198723 5.045127 3.138209 5.205789 1.079109 7.321671 6.621765 5.145860 4.580343 7.225457 7.698423 9.618495 9.419405 5.407657 5.125615 8.866141 8.952557 10.320520 5.698330 5.442239 4.167272 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3634282 0.2157209 0.1633550 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= 550 RedAO= T EigKep= 1.11D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.41D-07 NBFU= 548 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= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.28666064685 -1261.28666064684 0.000000000010 -1261.28666064688 -0.000000000045 -1261.28666065 3 1.256698985069e+03 -6.202296256840e+03 2.059902588133e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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. PT683.800S Tue Jul 27 11:02:10 2021 GINC-CIBELES20 PAULAPLA 27-Jul-2021 0 Wavefunction myclobutanil CONF20 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.2866606 RMSD=6.027e-10 Dipole=1.5780446,0.6983544,-1.08342 Quadrupole=4.5113959,-4.5680423,0.0566464,-2.2265677,-4.3474097,3.2505838 PG=C01 [X(C15H17Cl1N4)] 0 -3.6164832279 3.2907203751 0.2979452161 0 -0.3205168542 -2.1966544445 -0.6803290721 0 -1.3528248719 -1.8534763752 -1.4975861337 0 -2.0303579939 -3.3606263107 0.0494008736 0 1.6124564206 -1.5957831361 2.538312562 0 1.2104808307 -0.4121282685 0.231785654 0 2.5072668852 0.3778130953 -0.1328482799 0 0.9712982599 -1.552098346 -0.8147226231 0 3.797261354 -0.449302519 -0.2083442895 0 -0.0009730748 0.5301537417 0.2828275468 0 5.053363589 0.4194021252 -0.3782398493 0 1.4203452693 -1.0568130827 1.5373949055 0 -0.7839584613 0.6713032687 1.4287802734 0 -0.3579859936 1.2503051176 -0.8621021418 0 5.0980928613 1.2094547095 -1.6909992861 0 -1.8918529629 1.5170612862 1.4428635759 0 -1.4585032362 2.0978186314 -0.8643263642 0 -0.75213432 -3.0937523148 0.2386537339 0 -2.2193772923 2.2252670274 0.2942985263 0 -2.3489370719 -2.5789060253 -1.0201839152 0 2.6228431415 1.1713796062 0.6117489844 0 2.3230081244 0.8738445656 -1.0879135645 0 1.7539458362 -2.305701961 -0.7291019682 0 1.006256188 -1.1288571386 -1.8173442936 0 3.7440223694 -1.1564246481 -1.0444552157 0 3.9001898962 -1.0466496565 0.7033429912 0 5.9317484058 -0.2317301886 -0.3209479948 0 5.129173321 1.1091809616 0.4706874012 0 -0.5419397063 0.1176171025 2.3276090834 0 0.2075643283 1.143656611 -1.779552093 0 4.2989403975 1.9536055655 -1.7488317428 0 4.9967237478 0.5424589619 -2.5536672343 0 6.0461387781 1.7432833427 -1.7944968181 0 -2.49403787 1.6183753088 2.3363193327 0 -1.7318468783 2.6447749608 -1.7571801535 0 -0.1128431675 -3.5033913981 1.0055383251 0 -3.3340515181 -2.5477515672 -1.4595631816 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/gas/CONF20/opt-b #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 myclobutanil CONF20 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 570 A 550 A 550 873 570 76 76 1624.4496925633 37 37 37 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 -0.0416695718 0.000000 6.475469 0.000000 5.900071 1.360640 0.000000 6.842367 2.193375 2.263564 0.000000 7.499265 3.802247 5.014756 4.751784 0.000000 6.083999 2.521991 3.411561 4.385196 2.623488 0.000000 6.794919 3.863157 4.662775 5.882107 3.439603 1.561608 0.000000 6.763036 1.449931 2.441041 3.609352 3.414065 1.565861 2.559045 0.000000 8.319117 4.498011 5.491561 6.519462 3.692142 2.624220 1.534244 3.093529 0.000000 4.548942 2.909512 3.267884 4.394435 3.494277 1.535618 2.547010 2.546704 3.953121 0.000000 9.157944 5.984447 6.888989 8.040560 4.940353 3.978859 2.558233 4.554184 1.536654 5.098588 0.000000 6.768081 3.041075 4.187631 4.407838 1.152923 1.471148 2.455456 2.445283 3.011047 2.472357 4.364366 0.000000 4.020364 3.590028 3.906628 4.439894 3.480452 2.566010 3.654721 3.613550 4.992345 1.395062 6.115808 2.803059 0.000000 4.015820 3.451952 3.320693 4.988823 4.852389 2.533844 3.082649 3.102049 4.536755 1.398907 5.496110 3.773969 2.401008 0.000000 9.177767 6.479534 7.143759 8.644619 6.156793 4.630352 3.135577 5.042268 2.577189 5.509802 1.532815 5.392989 6.679907 5.518835 0.000000 2.725996 4.557272 4.505255 5.074718 4.813522 3.848760 4.809679 4.765928 6.241722 2.427982 7.263422 4.195762 1.393892 2.781506 7.666489 0.000000 2.725943 4.446501 4.003114 5.563860 5.886547 3.824235 4.384155 4.385007 5.877176 2.428565 6.742238 4.899769 2.783576 1.389036 6.667948 2.418304 0.000000 6.997821 1.354846 2.216674 1.319429 3.622655 3.323103 4.776346 2.540968 5.281091 3.701201 6.813708 3.248926 3.948805 4.498650 7.514407 4.899866 5.354244 0.000000 1.757017 4.910088 4.538492 5.594453 5.858240 4.327088 5.092809 5.067428 6.603477 2.791927 7.523710 5.056176 2.400475 2.398456 7.649748 1.388535 1.391971 5.517958 0.000000 6.147898 2.091914 1.321514 1.362568 5.414985 4.351070 5.754326 3.481452 6.555154 4.108166 8.012241 4.802652 4.360097 4.318765 8.382119 4.801300 4.763289 2.097503 4.982442 0.000000 6.596914 4.655801 5.422636 6.519785 3.519903 2.155606 1.094317 3.489950 2.162966 2.720987 2.730014 2.695861 3.538914 3.326230 3.380970 4.603556 4.437846 5.451699 4.965738 6.437891 0.000000 6.560446 4.072139 4.595417 6.178675 4.444487 2.152452 1.091855 2.790511 2.167437 2.719916 2.857446 3.381491 4.003500 2.716697 2.859623 4.958187 3.980946 5.192120 4.936610 5.809746 1.751365 0.000000 7.824083 2.077899 3.232197 4.004983 3.346640 2.191867 2.850309 1.089856 2.809368 3.485085 4.293653 2.609218 4.467659 4.138011 4.946200 5.711637 5.452441 2.799645 6.112637 4.122259 3.826612 3.249938 0.000000 6.736233 2.047760 2.488490 4.205539 4.422357 2.180445 2.713045 1.088855 3.292474 2.859642 4.565874 3.380967 4.121016 2.904145 4.714530 5.101850 4.170698 3.343632 5.110176 3.741046 3.715500 2.505338 1.768693 0.000000 8.703803 4.211312 5.164210 6.276822 4.191996 2.932849 2.171285 2.810220 1.096329 4.316389 2.154402 3.474960 5.473581 4.759419 2.801591 6.715458 6.139122 5.061130 6.985001 6.256852 3.068995 2.478541 2.319632 2.844904 0.000000 8.687779 4.588183 5.752323 6.399494 2.983687 2.803483 2.160681 3.337425 1.094802 4.228737 2.156140 2.616367 5.041713 5.085143 3.501122 6.377089 6.407875 5.103987 6.951393 6.661077 2.561183 3.063397 2.871145 3.838681 1.758192 0.000000 10.196049 6.563604 7.555101 8.562843 5.356519 4.756934 3.483389 5.156864 2.148500 6.011838 1.094904 4.948430 6.998410 6.484600 2.156162 8.208413 7.767746 7.292367 8.535585 8.635272 3.713152 3.851433 4.682092 5.225372 2.482875 2.416712 0.000000 9.015290 6.477076 7.393764 8.450772 4.894814 4.210416 2.788108 5.101236 2.159617 5.166136 1.096458 4.425472 6.006231 5.648465 2.164234 7.099740 6.793905 7.232445 7.434915 8.470349 2.511067 3.218569 4.949048 5.219420 3.057330 2.492415 1.751815 0.000000 4.862195 3.801654 4.378911 4.416311 2.760717 2.782819 3.926731 3.866793 5.057778 2.154986 6.222549 2.419563 1.083067 3.389849 7.010798 2.136231 3.866489 3.836771 3.374957 4.663067 3.751059 4.521681 4.526262 4.596874 5.600310 4.870962 7.003252 6.049205 0.000000 4.852754 3.555958 3.390741 5.351816 5.303038 2.733457 2.930321 2.963322 4.229910 2.161778 5.096076 4.161135 3.391111 1.083021 4.891773 3.864058 2.126933 4.790596 3.370576 4.579281 3.398921 2.241933 3.923368 2.409078 4.282205 4.959606 6.065105 5.411747 4.299219 0.000000 8.284389 6.301249 6.819050 8.457820 6.180207 4.365561 2.881773 4.922979 2.898060 4.964183 2.191223 5.305489 6.130039 4.792482 1.093503 6.978783 5.826775 7.412103 6.836421 8.078915 2.998920 2.346701 5.065427 4.510880 3.236722 3.895343 3.079059 2.515672 6.589563 4.170889 0.000000 9.480083 6.267790 6.868230 8.449255 6.477160 4.796417 3.476330 4.859542 2.814754 5.746549 2.179641 5.664357 7.020881 5.659978 1.095151 8.023378 6.851494 7.353126 7.938190 8.127313 4.006334 3.067084 4.685794 4.388542 2.594839 3.786260 2.541392 3.079844 7.394873 4.888429 1.768049 0.000000 10.006955 7.569596 8.232223 9.730347 7.041317 5.668792 4.141159 6.129723 3.518631 6.508035 2.178084 6.351378 7.628164 6.490393 1.092921 8.575744 7.570374 8.587615 8.538977 9.474079 4.223274 3.888044 5.996021 5.800873 3.777646 4.316020 2.466802 2.524672 7.939605 5.869304 1.760404 1.766236 0.000000 2.865587 5.327177 5.296693 5.498677 5.218708 4.719689 5.713916 5.655928 7.094438 3.408288 8.109848 4.808046 2.155213 3.863689 8.603892 1.082199 3.397989 5.444132 2.147930 5.376276 5.418156 5.956814 6.545270 6.087057 7.618566 7.117241 9.026507 7.864681 2.462324 4.946151 7.933813 9.010054 9.487564 0.000000 2.862279 5.156636 4.521649 6.278351 6.900576 4.685929 5.074215 5.080252 6.522518 3.410158 7.272747 5.873014 3.865673 2.152488 6.979441 3.396707 1.082158 6.154176 2.149939 5.311385 5.171658 4.475038 6.141247 4.662738 6.703897 7.169423 8.310700 7.375299 4.948526 2.452585 6.070270 7.094208 7.830143 4.288493 0.000000 7.676987 2.143091 3.244288 2.147427 2.994165 3.450476 4.819196 2.880322 5.107826 4.099306 6.632710 2.935862 4.249424 5.113297 7.525695 5.344256 6.056463 1.079171 6.144988 3.155684 5.430703 5.429190 2.815730 3.854797 4.958441 4.715012 7.000030 7.002901 3.878621 5.427195 7.538515 7.425936 8.561592 5.802892 6.932080 0.000000 6.103799 3.132390 2.099696 2.153452 6.430956 5.298521 6.666341 4.465779 7.538213 4.859922 8.962254 5.814546 5.020739 4.862012 9.234242 5.198723 5.045127 3.138209 5.205789 1.079109 7.321671 6.621765 5.145860 4.580343 7.225457 7.698423 9.618495 9.419405 5.407657 5.125615 8.866141 8.952557 10.320520 5.698330 5.442239 4.167272 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3634282 0.2157209 0.1633550 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= 550 RedAO= T EigKep= 1.11D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.41D-07 NBFU= 548 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= 567 567 567 567 567 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.28666064685 -1261.28666064678 0.000000000065 -1261.28666064690 -0.000000000121 -1261.28666065 3 1.256698985069e+03 -6.202296256840e+03 2.059902588133e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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 5.0770 244.21 0.0027 0.000 74 77 0.17936 74 78 0.18995 75 77 0.21451 75 78 0.15744 76 77 0.43839 76 78 -0.39262 -1261.10008479 2 Singlet-A 5.5534 223.26 0.1221 0.000 74 78 0.11048 75 77 -0.31634 76 77 0.45693 76 78 0.40547 3 Singlet-A 5.7614 215.20 0.0479 0.000 74 77 -0.42261 75 77 0.49332 76 78 0.22300 4 Singlet-A 5.8507 211.91 0.0007 0.000 73 79 -0.11087 74 77 -0.13735 74 78 -0.32384 75 78 0.51870 76 79 -0.26395 5 Singlet-A 5.8741 211.07 0.0079 0.000 73 79 0.22266 74 78 -0.16886 74 79 -0.10351 75 78 0.28351 76 79 0.53395 6 Singlet-A 5.9732 207.57 0.0034 0.000 73 77 -0.20589 73 78 0.14283 73 79 0.40890 73 80 0.17565 74 79 -0.19615 75 79 -0.12881 76 79 -0.30856 76 80 0.15425 76 81 -0.11501 7 Singlet-A 6.0471 205.03 0.0051 0.000 73 77 0.18717 76 79 0.11743 76 80 0.52267 76 81 -0.26994 76 83 0.21852 76 85 0.11793 8 Singlet-A 6.0707 204.24 0.0286 0.000 73 77 0.53478 73 79 0.19190 74 77 -0.27369 75 77 -0.10113 76 78 -0.11417 9 Singlet-A 6.1872 200.39 0.0169 0.000 73 78 0.57348 73 79 -0.18768 74 78 -0.30156 75 78 -0.10989 10 Singlet-A 6.2916 197.06 0.0035 0.000 75 79 -0.11105 76 80 -0.39478 76 81 -0.25757 76 83 0.41628 76 85 0.18490 76 86 -0.10815 PT17215.100S Tue Jul 27 11:20:07 2021 GINC-CIBELES20 PAULAPLA 27-Jul-2021 0 Electronic spectrum myclobutanilCONF20 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.2866606 RMSD=5.988e-10 PG=C01 [X(C15H17Cl1N4)] 0 -3.6164832279 3.2907203751 0.2979452161 0 -0.3205168542 -2.1966544445 -0.6803290721 0 -1.3528248719 -1.8534763752 -1.4975861337 0 -2.0303579939 -3.3606263107 0.0494008736 0 1.6124564206 -1.5957831361 2.538312562 0 1.2104808307 -0.4121282685 0.231785654 0 2.5072668852 0.3778130953 -0.1328482799 0 0.9712982599 -1.552098346 -0.8147226231 0 3.797261354 -0.449302519 -0.2083442895 0 -0.0009730748 0.5301537417 0.2828275468 0 5.053363589 0.4194021252 -0.3782398493 0 1.4203452693 -1.0568130827 1.5373949055 0 -0.7839584613 0.6713032687 1.4287802734 0 -0.3579859936 1.2503051176 -0.8621021418 0 5.0980928613 1.2094547095 -1.6909992861 0 -1.8918529629 1.5170612862 1.4428635759 0 -1.4585032362 2.0978186314 -0.8643263642 0 -0.75213432 -3.0937523148 0.2386537339 0 -2.2193772923 2.2252670274 0.2942985263 0 -2.3489370719 -2.5789060253 -1.0201839152 0 2.6228431415 1.1713796062 0.6117489844 0 2.3230081244 0.8738445656 -1.0879135645 0 1.7539458362 -2.305701961 -0.7291019682 0 1.006256188 -1.1288571386 -1.8173442936 0 3.7440223694 -1.1564246481 -1.0444552157 0 3.9001898962 -1.0466496565 0.7033429912 0 5.9317484058 -0.2317301886 -0.3209479948 0 5.129173321 1.1091809616 0.4706874012 0 -0.5419397063 0.1176171025 2.3276090834 0 0.2075643283 1.143656611 -1.779552093 0 4.2989403975 1.9536055655 -1.7488317428 0 4.9967237478 0.5424589619 -2.5536672343 0 6.0461387781 1.7432833427 -1.7944968181 0 -2.49403787 1.6183753088 2.3363193327 0 -1.7318468783 2.6447749608 -1.7571801535 0 -0.1128431675 -3.5033913981 1.0055383251 0 -3.3340515181 -2.5477515672 -1.4595631816 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/gas/CONF20/opt-b #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 myclobutanil CONF20 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1061 A 941 A 941 1364 1061 76 76 1624.4496925633 37 37 37 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 -0.0416695718 0.000000 6.475469 0.000000 5.900071 1.360640 0.000000 6.842367 2.193375 2.263564 0.000000 7.499265 3.802247 5.014756 4.751784 0.000000 6.083999 2.521991 3.411561 4.385196 2.623488 0.000000 6.794919 3.863157 4.662775 5.882107 3.439603 1.561608 0.000000 6.763036 1.449931 2.441041 3.609352 3.414065 1.565861 2.559045 0.000000 8.319117 4.498011 5.491561 6.519462 3.692142 2.624220 1.534244 3.093529 0.000000 4.548942 2.909512 3.267884 4.394435 3.494277 1.535618 2.547010 2.546704 3.953121 0.000000 9.157944 5.984447 6.888989 8.040560 4.940353 3.978859 2.558233 4.554184 1.536654 5.098588 0.000000 6.768081 3.041075 4.187631 4.407838 1.152923 1.471148 2.455456 2.445283 3.011047 2.472357 4.364366 0.000000 4.020364 3.590028 3.906628 4.439894 3.480452 2.566010 3.654721 3.613550 4.992345 1.395062 6.115808 2.803059 0.000000 4.015820 3.451952 3.320693 4.988823 4.852389 2.533844 3.082649 3.102049 4.536755 1.398907 5.496110 3.773969 2.401008 0.000000 9.177767 6.479534 7.143759 8.644619 6.156793 4.630352 3.135577 5.042268 2.577189 5.509802 1.532815 5.392989 6.679907 5.518835 0.000000 2.725996 4.557272 4.505255 5.074718 4.813522 3.848760 4.809679 4.765928 6.241722 2.427982 7.263422 4.195762 1.393892 2.781506 7.666489 0.000000 2.725943 4.446501 4.003114 5.563860 5.886547 3.824235 4.384155 4.385007 5.877176 2.428565 6.742238 4.899769 2.783576 1.389036 6.667948 2.418304 0.000000 6.997821 1.354846 2.216674 1.319429 3.622655 3.323103 4.776346 2.540968 5.281091 3.701201 6.813708 3.248926 3.948805 4.498650 7.514407 4.899866 5.354244 0.000000 1.757017 4.910088 4.538492 5.594453 5.858240 4.327088 5.092809 5.067428 6.603477 2.791927 7.523710 5.056176 2.400475 2.398456 7.649748 1.388535 1.391971 5.517958 0.000000 6.147898 2.091914 1.321514 1.362568 5.414985 4.351070 5.754326 3.481452 6.555154 4.108166 8.012241 4.802652 4.360097 4.318765 8.382119 4.801300 4.763289 2.097503 4.982442 0.000000 6.596914 4.655801 5.422636 6.519785 3.519903 2.155606 1.094317 3.489950 2.162966 2.720987 2.730014 2.695861 3.538914 3.326230 3.380970 4.603556 4.437846 5.451699 4.965738 6.437891 0.000000 6.560446 4.072139 4.595417 6.178675 4.444487 2.152452 1.091855 2.790511 2.167437 2.719916 2.857446 3.381491 4.003500 2.716697 2.859623 4.958187 3.980946 5.192120 4.936610 5.809746 1.751365 0.000000 7.824083 2.077899 3.232197 4.004983 3.346640 2.191867 2.850309 1.089856 2.809368 3.485085 4.293653 2.609218 4.467659 4.138011 4.946200 5.711637 5.452441 2.799645 6.112637 4.122259 3.826612 3.249938 0.000000 6.736233 2.047760 2.488490 4.205539 4.422357 2.180445 2.713045 1.088855 3.292474 2.859642 4.565874 3.380967 4.121016 2.904145 4.714530 5.101850 4.170698 3.343632 5.110176 3.741046 3.715500 2.505338 1.768693 0.000000 8.703803 4.211312 5.164210 6.276822 4.191996 2.932849 2.171285 2.810220 1.096329 4.316389 2.154402 3.474960 5.473581 4.759419 2.801591 6.715458 6.139122 5.061130 6.985001 6.256852 3.068995 2.478541 2.319632 2.844904 0.000000 8.687779 4.588183 5.752323 6.399494 2.983687 2.803483 2.160681 3.337425 1.094802 4.228737 2.156140 2.616367 5.041713 5.085143 3.501122 6.377089 6.407875 5.103987 6.951393 6.661077 2.561183 3.063397 2.871145 3.838681 1.758192 0.000000 10.196049 6.563604 7.555101 8.562843 5.356519 4.756934 3.483389 5.156864 2.148500 6.011838 1.094904 4.948430 6.998410 6.484600 2.156162 8.208413 7.767746 7.292367 8.535585 8.635272 3.713152 3.851433 4.682092 5.225372 2.482875 2.416712 0.000000 9.015290 6.477076 7.393764 8.450772 4.894814 4.210416 2.788108 5.101236 2.159617 5.166136 1.096458 4.425472 6.006231 5.648465 2.164234 7.099740 6.793905 7.232445 7.434915 8.470349 2.511067 3.218569 4.949048 5.219420 3.057330 2.492415 1.751815 0.000000 4.862195 3.801654 4.378911 4.416311 2.760717 2.782819 3.926731 3.866793 5.057778 2.154986 6.222549 2.419563 1.083067 3.389849 7.010798 2.136231 3.866489 3.836771 3.374957 4.663067 3.751059 4.521681 4.526262 4.596874 5.600310 4.870962 7.003252 6.049205 0.000000 4.852754 3.555958 3.390741 5.351816 5.303038 2.733457 2.930321 2.963322 4.229910 2.161778 5.096076 4.161135 3.391111 1.083021 4.891773 3.864058 2.126933 4.790596 3.370576 4.579281 3.398921 2.241933 3.923368 2.409078 4.282205 4.959606 6.065105 5.411747 4.299219 0.000000 8.284389 6.301249 6.819050 8.457820 6.180207 4.365561 2.881773 4.922979 2.898060 4.964183 2.191223 5.305489 6.130039 4.792482 1.093503 6.978783 5.826775 7.412103 6.836421 8.078915 2.998920 2.346701 5.065427 4.510880 3.236722 3.895343 3.079059 2.515672 6.589563 4.170889 0.000000 9.480083 6.267790 6.868230 8.449255 6.477160 4.796417 3.476330 4.859542 2.814754 5.746549 2.179641 5.664357 7.020881 5.659978 1.095151 8.023378 6.851494 7.353126 7.938190 8.127313 4.006334 3.067084 4.685794 4.388542 2.594839 3.786260 2.541392 3.079844 7.394873 4.888429 1.768049 0.000000 10.006955 7.569596 8.232223 9.730347 7.041317 5.668792 4.141159 6.129723 3.518631 6.508035 2.178084 6.351378 7.628164 6.490393 1.092921 8.575744 7.570374 8.587615 8.538977 9.474079 4.223274 3.888044 5.996021 5.800873 3.777646 4.316020 2.466802 2.524672 7.939605 5.869304 1.760404 1.766236 0.000000 2.865587 5.327177 5.296693 5.498677 5.218708 4.719689 5.713916 5.655928 7.094438 3.408288 8.109848 4.808046 2.155213 3.863689 8.603892 1.082199 3.397989 5.444132 2.147930 5.376276 5.418156 5.956814 6.545270 6.087057 7.618566 7.117241 9.026507 7.864681 2.462324 4.946151 7.933813 9.010054 9.487564 0.000000 2.862279 5.156636 4.521649 6.278351 6.900576 4.685929 5.074215 5.080252 6.522518 3.410158 7.272747 5.873014 3.865673 2.152488 6.979441 3.396707 1.082158 6.154176 2.149939 5.311385 5.171658 4.475038 6.141247 4.662738 6.703897 7.169423 8.310700 7.375299 4.948526 2.452585 6.070270 7.094208 7.830143 4.288493 0.000000 7.676987 2.143091 3.244288 2.147427 2.994165 3.450476 4.819196 2.880322 5.107826 4.099306 6.632710 2.935862 4.249424 5.113297 7.525695 5.344256 6.056463 1.079171 6.144988 3.155684 5.430703 5.429190 2.815730 3.854797 4.958441 4.715012 7.000030 7.002901 3.878621 5.427195 7.538515 7.425936 8.561592 5.802892 6.932080 0.000000 6.103799 3.132390 2.099696 2.153452 6.430956 5.298521 6.666341 4.465779 7.538213 4.859922 8.962254 5.814546 5.020739 4.862012 9.234242 5.198723 5.045127 3.138209 5.205789 1.079109 7.321671 6.621765 5.145860 4.580343 7.225457 7.698423 9.618495 9.419405 5.407657 5.125615 8.866141 8.952557 10.320520 5.698330 5.442239 4.167272 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3634282 0.2157209 0.1633550 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= 941 RedAO= T EigKep= 1.01D-06 NBF= 941 NBsUse= 938 1.00D-06 EigRej= 6.61D-07 NBFU= 938 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= 1049 1049 1049 1049 1049 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.29116672956 -1261.34540661177 -0.054239882211 -1261.34531503675 0.000091575016 -1261.34566537556 -0.000350338804 -1261.34571405414 -0.000048678579 -1261.34571975654 -0.000005702399 -1261.34572120597 -0.000001449434 -1261.34572130344 -0.000000097471 -1261.34572131467 -0.000000011234 -1261.34572131525 -0.000000000573 -1261.34572131522 0.000000000024 -1261.34572131544 -0.000000000219 -1261.34572132 12 1.256445308261e+03 -6.202394249475e+03 2.060195196908e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828877039 LenY= 2827750257 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. PT15922.500S Tue Jul 27 11:36:43 2021 GINC-CIBELES20 PAULAPLA 27-Jul-2021 0 Single Point myclobutanil CONF20 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3457213 RMSD=6.617e-09 Dipole=1.550089,0.6947371,-1.0829167 Quadrupole=4.5080247,-4.4112055,-0.0968192,-2.0703273,-4.3213102,3.3316273 PG=C01 [X(C15H17Cl1N4)] 0 -3.6164832279 3.2907203751 0.2979452161 0 -0.3205168542 -2.1966544445 -0.6803290721 0 -1.3528248719 -1.8534763752 -1.4975861337 0 -2.0303579939 -3.3606263107 0.0494008736 0 1.6124564206 -1.5957831361 2.538312562 0 1.2104808307 -0.4121282685 0.231785654 0 2.5072668852 0.3778130953 -0.1328482799 0 0.9712982599 -1.552098346 -0.8147226231 0 3.797261354 -0.449302519 -0.2083442895 0 -0.0009730748 0.5301537417 0.2828275468 0 5.053363589 0.4194021252 -0.3782398493 0 1.4203452693 -1.0568130827 1.5373949055 0 -0.7839584613 0.6713032687 1.4287802734 0 -0.3579859936 1.2503051176 -0.8621021418 0 5.0980928613 1.2094547095 -1.6909992861 0 -1.8918529629 1.5170612862 1.4428635759 0 -1.4585032362 2.0978186314 -0.8643263642 0 -0.75213432 -3.0937523148 0.2386537339 0 -2.2193772923 2.2252670274 0.2942985263 0 -2.3489370719 -2.5789060253 -1.0201839152 0 2.6228431415 1.1713796062 0.6117489844 0 2.3230081244 0.8738445656 -1.0879135645 0 1.7539458362 -2.305701961 -0.7291019682 0 1.006256188 -1.1288571386 -1.8173442936 0 3.7440223694 -1.1564246481 -1.0444552157 0 3.9001898962 -1.0466496565 0.7033429912 0 5.9317484058 -0.2317301886 -0.3209479948 0 5.129173321 1.1091809616 0.4706874012 0 -0.5419397063 0.1176171025 2.3276090834 0 0.2075643283 1.143656611 -1.779552093 0 4.2989403975 1.9536055655 -1.7488317428 0 4.9967237478 0.5424589619 -2.5536672343 0 6.0461387781 1.7432833427 -1.7944968181 0 -2.49403787 1.6183753088 2.3363193327 0 -1.7318468783 2.6447749608 -1.7571801535 0 -0.1128431675 -3.5033913981 1.0055383251 0 -3.3340515181 -2.5477515672 -1.4595631816