Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 3-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 53 54 260 (5D, 7F) def2SVP 78 78 C1[X(C9H16BIN)] C1[X(C9H16BIN)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 259.81847 0 2 AuxInfo=1/0/N:20,19,21,18,22,17;5,8,11,1,28,4/E:(2,3)(4,5);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;4.4,6.4/rA:28nB4HHN4CHHCHHCHHHHHC2C3C3C3C3C3HHHHHI/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s4;s11;s11;s5;s11;s8;;s17;s18;s19;s20;s17s21;s18;s19;s20;s21;s22;s1;/rC:-2.0397,1.1543,-.3527;-2.8531,1.5833,.4402;-2.3035,1.3295,-1.5248;-.639,1.9411,-.0625;-.9238,3.3715,-.3229;-1.2518,3.4889,-1.3625;-1.7279,3.7059,.3432;-.2039,1.7852,1.3447;.0036,.7274,1.54;-1.0119,2.1214,2.0057;.4427,1.4923,-.971;.6626,.4366,-.7788;.1039,1.6042,-2.0079;-.018,3.9708,-.1467;1.3488,2.0917,-.7989;.706,2.3775,1.5221;2.8281,-.1753,1.3856;3.6982,.5249,.5778;3.8385,.065,-.7393;3.1168,-1.0491,-1.1747;2.2489,-1.7179,-.3094;2.0924,-1.278,1.013;4.2615,1.3909,.935;4.518,.5798,-1.4235;3.2304,-1.3996,-2.2025;1.6723,-2.5763,-.6611;1.4016,-1.785,1.6909;-1.8283,-1.0777,-.0036; /usr/local/CompChem/Gaussian/g16/g16 Output=93_p_PhI.log chk=93_p_PhI.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 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=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 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=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 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 coments 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 11 1 1 14 12 1 1 12 1 1 12 1 1 1 1 1 12 12 12 12 12 12 1 1 1 1 1 127 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 3 1 1 2 0 1 1 0 1 1 0 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 5 -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/CompChem/Gaussian/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 1 1 1 1 4 4 4 5 5 5 8 8 8 11 11 11 12 12 17 17 18 18 19 19 20 20 21 21 22 2 3 4 28 5 8 11 6 7 14 9 10 16 12 13 15 21 22 18 22 19 23 20 24 21 25 22 26 27 1.2142 1.2141 1.6327 2.269 1.4815 1.4812 1.4822 1.0964 1.0964 1.1003 1.0955 1.0967 1.1001 1.0954 1.0965 1.0999 2.7163 2.8626 1.3784 1.377 1.4022 1.0931 1.397 1.0931 1.3962 1.0919 1.4023 1.0922 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 5 5 8 4 4 4 6 6 7 4 4 4 9 9 10 4 4 4 12 12 13 11 11 18 17 17 19 18 18 20 19 19 21 12 12 20 20 22 12 12 17 17 21 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 12 12 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 22 22 22 22 22 3 4 28 4 28 28 5 8 11 8 11 11 6 7 14 7 14 14 9 10 16 10 16 16 12 13 15 13 15 15 21 22 22 19 23 23 20 24 24 21 25 25 20 26 22 26 26 17 27 21 27 27 115.7154 106.7589 108.0322 106.7657 108.1016 111.5181 105.61 111.7248 111.7923 108.9728 108.9606 109.6421 109.1195 109.1889 109.8384 108.9076 109.8675 109.8967 109.0627 108.9025 109.8437 109.151 109.5426 110.3142 109.3147 108.857 109.8896 109.0459 109.4133 110.299 155.7835 141.9412 125.8384 116.553 122.434 121.0114 120.1753 119.7142 120.1102 120.664 119.7127 119.6232 82.875 105.039 120.2316 120.3353 119.4235 87.5129 110.5183 116.5376 122.7824 120.6679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2 2 2 3 3 3 28 28 28 1 1 1 8 8 8 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 5 5 5 8 8 8 4 4 13 13 15 15 11 11 11 11 22 22 18 18 18 17 17 23 23 18 18 24 24 19 19 19 25 25 25 20 20 26 26 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 12 12 12 12 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 21 21 22 22 18 18 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 5 8 11 5 8 11 5 8 11 6 7 14 6 7 14 6 7 14 9 10 16 9 10 16 9 10 16 12 13 15 12 13 15 12 13 15 21 22 21 22 21 22 20 26 17 27 19 23 12 21 27 20 24 20 24 21 25 21 25 12 22 26 12 22 26 17 27 17 27 -62.0137 56.3264 179.6249 62.3183 -179.3416 -56.0431 -179.8037 -61.4636 61.8349 -59.5083 59.4245 179.9977 -179.671 -60.7382 59.8349 60.7277 179.6605 -59.7663 63.475 -55.5508 -176.4613 179.7889 60.7631 -60.1474 -61.0336 179.9406 59.0301 -64.018 55.0012 175.8928 179.6364 -61.3444 59.5472 60.4514 179.4706 -59.6378 -131.9479 -80.2792 109.15 160.8188 -11.5669 40.1018 -35.2121 -154.7801 -18.8352 105.3878 0.0311 -179.5177 -65.9247 -0.0969 -178.8373 0.0138 -179.7736 179.5695 -0.2178 0.0123 179.8846 179.7987 -0.3289 75.5025 -0.0811 178.7896 -104.37 -179.9536 -1.0829 0.1183 178.8871 -178.7627 0.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 273 A 260 A 454 273 846.0853929638 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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 Berny optimization. local minimum Step number 26 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00148 0.00243 0.00345 0.00375 0.00620 0.00708 0.01020 0.01219 0.01990 0.02095 0.02129 0.02244 0.02306 0.02674 0.02875 0.03473 0.04270 0.04961 0.05068 0.05588 0.05659 0.05912 0.05938 0.05965 0.06042 0.06086 0.06372 0.06637 0.08743 0.09958 0.11033 0.12439 0.12613 0.15382 0.15773 0.15888 0.15998 0.16000 0.16002 0.16003 0.16012 0.16020 0.16044 0.16163 0.16434 0.16911 0.20495 0.20593 0.21613 0.22320 0.23119 0.23665 0.23715 0.33556 0.33651 0.33674 0.33796 0.34062 0.34086 0.34107 0.34182 0.34406 0.34436 0.34460 0.34474 0.34558 0.34592 0.34671 0.35027 0.35618 0.38822 0.42095 0.43198 0.43826 0.45921 0.48351 0.49399 -2.35013824e-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 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 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 2.29453 2.29434 3.08550 4.28829 2.79968 2.79896 2.80088 2.07185 2.07191 2.07933 2.07006 2.07241 2.07891 2.06993 2.07212 2.07857 5.11652 5.46595 2.60452 2.60275 2.64997 2.06554 2.63976 2.06560 2.63857 2.06330 2.64990 2.06392 2.06496 2.01977 1.86310 1.88531 1.86314 1.88673 1.94691 1.84337 1.95015 1.95122 1.90191 1.90173 1.91326 1.90447 1.90572 1.91697 1.90083 1.91756 1.91810 1.90298 1.90079 1.91737 1.90496 1.91188 1.92563 1.90751 1.90005 1.91802 1.90339 1.90938 1.92531 2.70140 2.41609 2.19588 2.03416 2.13691 2.11209 2.09777 2.08921 2.09620 2.10601 2.08955 2.08763 1.44014 1.81015 2.09807 2.10006 2.08488 1.54918 1.93435 2.03449 2.14312 2.10545 -1.08317 0.98240 3.13409 1.08676 -3.13085 -0.97917 -3.13893 -1.07336 1.07833 -1.03978 1.03602 3.14044 -3.13729 -1.06149 1.04293 1.05890 3.13470 -1.04407 1.10565 -0.97139 -3.08221 3.13596 1.05893 -1.05190 -1.06740 3.13875 1.02792 -1.11829 0.95907 3.06944 3.13408 -1.07176 1.03861 1.05414 3.13149 -1.04132 -2.20290 -1.41688 2.00501 2.79103 -0.10214 0.68388 -0.77657 -2.86189 -0.38132 1.79765 0.00008 -3.13358 -1.13296 -0.00073 -3.12531 -0.00008 -3.13768 3.13370 -0.00390 0.00078 3.13956 3.13836 -0.00604 1.34794 -0.00146 3.12025 -1.79085 -3.14025 -0.01854 0.00140 3.12637 -3.12049 0.00448 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -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 -0.00002 -0.00000 0.00002 0.00000 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00024 0.00013 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 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 0.00001 -0.00000 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00014 0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00019 0.00001 -0.00001 -0.00001 0.00015 -0.00004 -0.00002 0.00000 0.00001 -0.00007 -0.00008 -0.00007 -0.00007 -0.00008 -0.00007 -0.00008 -0.00008 -0.00007 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00008 -0.00009 -0.00009 -0.00009 -0.00010 -0.00009 -0.00009 -0.00010 -0.00010 0.00004 0.00002 0.00003 0.00004 0.00003 0.00003 0.00004 0.00002 0.00002 -0.00014 0.00001 -0.00014 0.00001 -0.00011 0.00004 0.00049 0.00049 0.00030 0.00037 -0.00001 -0.00001 0.00007 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00018 0.00001 -0.00003 0.00018 0.00000 -0.00003 -0.00001 -0.00001 0.00003 0.00003 0.00000 0.00000 -0.00002 -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 0.00004 0.00023 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 0.00001 -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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00006 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00008 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00008 -0.00001 0.00000 0.00001 0.00007 0.00008 0.00008 0.00007 0.00007 0.00007 0.00006 0.00007 0.00007 0.00021 0.00021 0.00020 0.00019 0.00019 0.00019 0.00020 0.00020 0.00020 0.00016 0.00016 0.00016 0.00017 0.00016 0.00016 0.00017 0.00016 0.00016 0.00010 0.00011 0.00011 0.00011 0.00011 0.00012 0.00011 0.00011 0.00012 -0.00003 -0.00005 -0.00004 -0.00006 -0.00003 -0.00005 0.00008 0.00010 0.00013 0.00014 0.00000 0.00000 0.00007 -0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00005 0.00001 -0.00000 0.00004 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00004 -0.00001 0.00003 0.00000 -0.00004 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00020 0.00036 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00020 0.00004 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00006 -0.00020 0.00002 -0.00001 -0.00001 0.00014 0.00005 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00016 0.00016 0.00015 0.00016 0.00016 0.00015 0.00015 0.00015 0.00015 0.00008 0.00007 0.00007 0.00008 0.00007 0.00007 0.00008 0.00007 0.00007 0.00014 0.00013 0.00014 0.00015 0.00014 0.00014 0.00014 0.00014 0.00014 -0.00016 -0.00003 -0.00017 -0.00005 -0.00013 -0.00000 0.00057 0.00059 0.00043 0.00051 -0.00001 -0.00001 0.00014 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00023 0.00002 -0.00003 0.00022 0.00001 -0.00004 -0.00001 0.00001 0.00003 0.00005 2.29453 2.29434 3.08546 4.28828 2.79971 2.79896 2.80084 2.07185 2.07191 2.07932 2.07006 2.07240 2.07891 2.06994 2.07212 2.07857 5.11632 5.46631 2.60453 2.60274 2.64995 2.06554 2.63977 2.06560 2.63856 2.06330 2.64991 2.06393 2.06495 2.01975 1.86312 1.88531 1.86316 1.88671 1.94692 1.84337 1.95015 1.95122 1.90191 1.90172 1.91327 1.90447 1.90571 1.91697 1.90083 1.91757 1.91811 1.90299 1.90078 1.91737 1.90497 1.91187 1.92563 1.90753 1.90006 1.91805 1.90337 1.90936 1.92529 2.70119 2.41613 2.19589 2.03416 2.13690 2.11210 2.09776 2.08922 2.09620 2.10601 2.08954 2.08763 1.44008 1.80996 2.09809 2.10005 2.08487 1.54933 1.93440 2.03446 2.14313 2.10547 -1.08317 0.98240 3.13410 1.08675 -3.13086 -0.97916 -3.13894 -1.07337 1.07833 -1.03962 1.03618 3.14059 -3.13713 -1.06133 1.04308 1.05905 3.13485 -1.04392 1.10572 -0.97132 -3.08214 3.13604 1.05900 -1.05183 -1.06733 3.13882 1.02799 -1.11815 0.95920 3.06957 3.13422 -1.07162 1.03876 1.05429 3.13163 -1.04118 -2.20306 -1.41692 2.00483 2.79098 -0.10227 0.68388 -0.77601 -2.86130 -0.38089 1.79816 0.00007 -3.13359 -1.13282 -0.00073 -3.12532 -0.00007 -3.13767 3.13372 -0.00388 0.00076 3.13956 3.13834 -0.00605 1.34817 -0.00145 3.12022 -1.79063 -3.14025 -0.01858 0.00139 3.12638 -3.12045 0.00453 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001566 0.000431 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.923339e-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 1 1 1 1 4 4 4 5 5 5 8 8 8 11 11 11 12 12 17 17 18 18 19 19 20 20 21 21 22 2 3 4 28 5 8 11 6 7 14 9 10 16 12 13 15 21 22 18 22 19 23 20 24 21 25 22 26 27 1.2142 1.2141 1.6328 2.2693 1.4815 1.4811 1.4822 1.0964 1.0964 1.1003 1.0954 1.0967 1.1001 1.0954 1.0965 1.0999 2.7075 2.8925 1.3783 1.3773 1.4023 1.093 1.3969 1.0931 1.3963 1.0919 1.4023 1.0922 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 8 4 4 4 6 6 7 4 4 4 9 9 10 4 4 4 12 12 13 11 11 18 17 17 19 18 18 20 19 19 21 12 12 20 20 22 12 12 17 17 21 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 12 12 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 22 22 22 22 22 3 4 28 4 28 28 5 8 11 8 11 11 6 7 14 7 14 14 9 10 16 10 16 16 12 13 15 13 15 15 21 22 22 19 23 23 20 24 24 21 25 25 20 26 22 26 26 17 27 21 27 27 115.7246 106.7479 108.0204 106.7503 108.1015 111.5496 105.6175 111.7352 111.7966 108.9714 108.9611 109.6217 109.118 109.1895 109.8345 108.9093 109.868 109.8993 109.033 108.9072 109.8573 109.1459 109.5425 110.3303 109.2925 108.8649 109.8944 109.0563 109.3994 110.3119 154.7786 138.4317 125.8144 116.5487 122.4361 121.0136 120.1934 119.7029 120.1033 120.6653 119.7222 119.6123 82.5138 103.7142 120.2108 120.3245 119.455 88.7616 110.8301 116.5674 122.7918 120.6335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2 2 2 3 3 3 28 28 28 1 1 1 8 8 8 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 5 5 5 8 8 8 4 4 13 13 15 15 11 11 11 11 22 22 18 18 18 17 17 23 23 18 18 24 24 19 19 19 25 25 25 20 20 26 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 12 12 12 12 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 21 21 22 22 18 18 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 5 8 11 5 8 11 5 8 11 6 7 14 6 7 14 6 7 14 9 10 16 9 10 16 9 10 16 12 13 15 12 13 15 12 13 15 21 22 21 22 21 22 20 26 17 27 19 23 12 21 27 20 24 20 24 21 25 21 25 12 22 26 12 22 26 17 27 17 -62.0612 56.2874 179.5701 62.2667 -179.3848 -56.1021 -179.8475 -61.499 61.7837 -59.5747 59.3595 179.9339 -179.7533 -60.819 59.7553 60.6707 179.605 -59.8207 63.3489 -55.6563 -176.5978 179.6771 60.672 -60.2695 -61.1577 179.8371 58.8956 -64.0731 54.9504 175.8657 179.5694 -61.4071 59.5082 60.3979 179.4213 -59.6633 -126.2167 -81.1813 114.8786 159.914 -5.852 39.1834 -44.4944 -163.974 -21.8482 102.9978 0.0045 -179.5409 -64.9139 -0.0421 -179.0671 -0.0046 -179.7757 179.5477 -0.2234 0.0445 179.8837 179.8147 -0.3461 77.2312 -0.0839 178.7772 -102.6082 -179.9233 -1.0622 0.0802 179.1277 -178.7908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D2 -0.0237745284 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.81847 AuxInfo=1/0/N:20,19,21,18,22,17;5,8,11,1,28,4/E:(2,3)(4,5);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;4.4,6.4/rA:28nB4HHN4CHHCHHCHHHHHC2C3C3C3C3C3HHHHHI/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s4;s11;s11;s5;s11;s8;;s17;s18;s19;s20;s17s21;s18;s19;s20;s21;s22;s1;/rC:-2.0397,1.1543,-.3527;-2.8531,1.5833,.4402;-2.3035,1.3294,-1.5248;-.6389,1.9411,-.0625;-.9238,3.3715,-.3229;-1.2518,3.4889,-1.3625;-1.7279,3.7059,.3432;-.2039,1.7852,1.3447;.0036,.7274,1.54;-1.0119,2.1214,2.0057;.4427,1.4923,-.971;.6626,.4366,-.7788;.1039,1.6043,-2.0079;-.018,3.9708,-.1467;1.3488,2.0917,-.7989;.706,2.3775,1.5221;2.8281,-.1753,1.3856;3.6982,.5249,.5779;3.8385,.065,-.7393;3.1168,-1.0491,-1.1747;2.2488,-1.7179,-.3094;2.0924,-1.278,1.013;4.2615,1.3909,.935;4.518,.5798,-1.4235;3.2304,-1.3996,-2.2025;1.6723,-2.5763,-.6611;1.4016,-1.785,1.6909;-1.8283,-1.0777,-.0036; 0.000000 1.214199 0.000000 1.214110 2.056120 0.000000 1.632653 2.298487 2.298521 0.000000 2.482388 2.738967 2.741888 1.481531 0.000000 2.662865 3.073254 2.407378 2.112117 1.096378 0.000000 2.663140 2.404316 3.077038 2.113017 1.096405 1.784152 0.000000 2.578696 2.806612 3.584728 1.481179 2.411580 3.365952 2.648541 0.000000 2.817703 3.178416 3.883017 2.110418 3.364765 4.198317 3.647138 1.095480 0.000000 2.748438 2.475966 3.841866 2.109271 2.644456 3.643138 2.405714 1.096667 1.786337 0.000000 2.580519 3.586349 2.806215 1.482164 2.412198 2.647768 3.367289 2.422109 2.661418 3.372291 0.000000 2.828264 3.893668 3.186119 2.114400 3.367219 3.649908 4.202580 2.660627 2.428103 3.660005 1.095390 0.000000 2.745381 3.838877 2.470705 2.109443 2.649225 2.409587 3.646906 3.371560 3.655979 4.197745 1.096524 1.784982 0.000000 3.473129 3.752610 3.754918 2.124182 1.100339 1.797989 1.798333 2.652464 3.655772 3.006801 2.652259 3.654203 3.013200 0.000000 3.543974 4.410115 3.800932 2.125069 2.651237 3.005430 3.657306 2.664529 3.023433 3.665928 1.099928 1.791831 1.802510 2.413352 0.000000 3.542667 3.803752 4.409014 2.123773 2.654933 3.659126 3.013076 1.100116 1.793489 1.802949 2.658686 3.010517 3.663507 2.418176 2.425224 0.000000 5.337150 6.021802 6.088352 4.312393 5.438373 6.133818 6.075168 3.610854 2.969312 4.517124 3.744977 3.122264 4.701471 5.257200 3.478468 3.322444 0.000000 5.846848 6.637620 6.410040 4.607214 5.502491 6.087047 6.294147 4.171651 3.823229 5.174154 3.732699 3.326134 4.557395 5.119455 3.141645 3.643715 1.378360 0.000000 5.990826 6.962332 6.319855 4.901626 5.812632 6.166273 6.738965 4.862477 4.510113 5.940546 3.690904 3.197866 4.233947 5.520818 3.210956 4.502708 2.365151 1.402183 0.000000 5.667424 6.721315 5.929514 4.927845 6.049242 6.301771 6.955908 5.040583 4.496396 6.100172 3.694700 2.896020 4.100204 6.006865 3.623755 4.982556 2.720663 2.426306 1.397003 0.000000 5.161672 6.122833 5.611348 4.667832 5.997319 6.361889 6.757060 4.585159 3.800134 5.543604 3.742380 2.716312 4.303747 6.125840 3.944970 4.744141 2.363916 2.813897 2.427042 1.396206 0.000000 4.985509 5.742179 5.706385 4.356559 5.700877 6.288822 6.315263 3.842686 2.943249 4.709299 3.785816 2.862619 4.624596 5.774782 3.897518 3.942579 1.376971 2.453252 2.814776 2.426443 1.402346 0.000000 6.435790 7.134329 7.010941 5.031097 5.691439 6.330556 6.448434 4.501444 4.351590 5.430297 4.269214 4.098762 5.098181 5.112681 3.461389 3.736214 2.170438 1.093073 2.177209 3.422681 3.906910 3.440093 0.000000 6.669385 7.668982 6.863348 5.504538 6.214399 6.461994 7.204557 5.604691 5.402257 6.686950 4.200683 3.911590 4.568998 5.805569 3.566557 5.141941 3.364062 2.163418 1.093080 2.162998 3.416086 3.907835 2.507189 0.000000 6.141536 7.272579 6.207358 5.541869 6.599568 6.685292 7.558580 5.875431 5.379901 6.935658 4.201354 3.463010 4.340087 6.604545 4.207183 5.874706 3.812547 3.413682 2.157761 1.091886 2.156086 3.413088 4.323690 2.486564 0.000000 5.271744 6.244513 5.639845 5.109534 6.498505 6.769673 7.213599 5.154234 4.306268 6.031945 4.261668 3.179775 4.663776 6.781297 4.681248 5.499108 3.359992 3.905996 3.416876 2.163970 1.092229 2.159735 4.999024 4.317441 2.487632 0.000000 4.965706 5.568828 5.811038 4.595880 6.004360 6.646581 6.462189 3.929843 2.879143 4.602537 4.329670 3.403074 5.181865 6.206493 4.607640 4.223566 2.172329 3.442193 3.907249 3.419780 2.173334 1.092598 4.340112 5.000317 4.318745 2.496236 0.000000 2.268980 2.885856 2.886898 3.245209 4.551424 4.799207 4.797211 3.557114 2.999479 3.864981 3.563477 3.016359 3.865633 5.365153 4.557552 4.548541 4.942282 5.783459 5.827495 5.081892 4.138376 4.055272 6.637803 6.711093 5.525301 3.864192 3.715361 0.000000 C9H16BIN(2) 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 0 259.81847 AuxInfo=1/0/N:20,19,21,18,22,17;5,8,11,1,28,4/E:(2,3)(4,5);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;4.4,6.4/rA:28nB4HHN4CHHCHHCHHHHHC2C3C3C3C3C3HHHHHI/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s4;s11;s11;s5;s11;s8;;s17;s18;s19;s20;s17s21;s18;s19;s20;s21;s22;s1;/rC:-2.0397,1.1543,-.3527;-2.8531,1.5833,.4402;-2.3035,1.3294,-1.5248;-.6389,1.9411,-.0625;-.9238,3.3715,-.3229;-1.2518,3.4889,-1.3625;-1.7279,3.7059,.3432;-.2039,1.7852,1.3447;.0036,.7274,1.54;-1.0119,2.1214,2.0057;.4427,1.4923,-.971;.6626,.4366,-.7788;.1039,1.6043,-2.0079;-.018,3.9708,-.1467;1.3488,2.0917,-.7989;.706,2.3775,1.5221;2.8281,-.1753,1.3856;3.6982,.5249,.5779;3.8385,.065,-.7393;3.1168,-1.0491,-1.1747;2.2488,-1.7179,-.3094;2.0924,-1.278,1.013;4.2615,1.3909,.935;4.518,.5798,-1.4235;3.2304,-1.3996,-2.2025;1.6723,-2.5763,-.6611;1.4016,-1.785,1.6909;-1.8283,-1.0777,-.0036; 0.7369019 0.3727617 0.2833532 -14.54215 -10.35860 -10.34943 -10.34684 -10.33582 -10.32485 -10.32411 -10.32108 -10.32011 -10.31590 -6.90073 -6.85395 -4.91881 -4.91061 -4.90972 -1.95320 -1.95084 -1.95002 -1.94300 -1.94298 -1.08979 -0.97150 -0.85804 -0.84964 -0.84085 -0.83630 -0.74828 -0.73081 -0.71013 -0.69553 -0.64692 -0.61958 -0.60015 -0.59933 -0.55666 -0.54888 -0.52816 -0.52606 -0.52099 -0.51773 -0.49470 -0.48821 -0.48587 -0.48319 -0.46609 -0.45001 -0.43130 -0.39707 -0.35176 -0.35028 -0.34773 -0.33670 -0.29590 -0.28780 0.04131 0.04806 0.10352 0.12468 0.13990 0.15457 0.16477 0.16781 0.17623 0.17656 0.18593 0.19101 0.20244 0.20734 0.21871 0.22301 0.22507 0.23232 0.23769 0.25030 0.25371 0.26445 0.27438 0.28056 0.34324 0.34992 0.36299 0.37443 0.38490 0.38697 0.39666 0.43949 0.44523 0.46716 0.47192 0.47474 0.48737 0.49216 0.49852 0.51470 0.52558 0.52843 0.53365 0.53846 0.56062 0.57360 0.57633 0.58495 0.59361 0.60671 0.61491 0.63391 0.63937 0.64862 0.66352 0.67262 0.68080 0.68954 0.69364 0.70695 0.71411 0.72178 0.72385 0.73195 0.73769 0.74589 0.74884 0.75224 0.75393 0.76767 0.77794 0.78055 0.78489 0.79341 0.80103 0.80831 0.81522 0.82052 0.82877 0.84639 0.85322 0.87802 0.88465 0.89068 0.91510 0.93057 0.95620 0.96607 0.98667 0.99882 1.02689 1.10341 1.10559 1.14065 1.16439 1.17619 1.18834 1.21081 1.26824 1.28000 1.30997 1.32059 1.33436 1.34101 1.34657 1.36264 1.37540 1.45026 1.49231 1.50277 1.51196 1.52219 1.55343 1.58139 1.59729 1.60713 1.62621 1.63773 1.69874 1.70514 1.71109 1.73797 1.77492 1.78370 1.80285 1.81708 1.82747 1.83098 1.83873 1.84011 1.84628 1.85072 1.86372 1.86759 1.88913 1.89861 1.91818 1.92256 1.93134 1.93718 1.94376 1.95599 1.98242 1.99096 2.01844 2.03956 2.05383 2.05716 2.07044 2.08737 2.10488 2.11090 2.12274 2.14374 2.19129 2.22722 2.23791 2.24574 2.25929 2.26166 2.31220 2.33611 2.36090 2.36290 2.37763 2.38054 2.38899 2.39482 2.43707 2.46537 2.48130 2.48895 2.50763 2.59835 2.61349 2.65860 2.67114 2.69862 2.70570 2.71528 2.72354 2.74107 2.77674 2.78429 2.79450 2.80348 2.90130 2.91737 2.94127 2.94447 2.95198 2.95932 2.97398 3.05948 3.10184 3.13060 3.14271 3.19110 3.19843 3.20034 3.26834 3.66857 18.90281 19.00217 19.13939 56.74783 -14.54215 -10.35860 -10.34940 -10.34684 -10.32455 -10.32347 -10.32205 -10.32051 -10.31967 -10.31653 -6.90074 -6.85395 -4.91881 -4.91061 -4.90972 -1.95320 -1.95084 -1.95002 -1.94300 -1.94298 -1.08977 -0.96302 -0.85440 -0.84106 -0.83756 -0.83575 -0.74827 -0.73079 -0.70557 -0.68255 -0.64691 -0.61133 -0.60004 -0.59931 -0.54850 -0.54147 -0.52585 -0.52331 -0.52073 -0.51759 -0.49322 -0.48729 -0.48399 -0.47189 -0.46308 -0.44500 -0.43129 -0.39706 -0.35090 -0.34793 -0.34204 -0.29595 -0.28781 -0.02138 0.04057 0.06042 0.10372 0.12486 0.14077 0.15479 0.16518 0.16784 0.17663 0.17708 0.18634 0.19114 0.20390 0.20822 0.22185 0.22407 0.22838 0.23254 0.23775 0.25037 0.25370 0.26502 0.27436 0.28091 0.34771 0.35115 0.36511 0.37633 0.38905 0.39660 0.39840 0.44170 0.44578 0.46829 0.47220 0.47752 0.48903 0.49727 0.50149 0.52008 0.52718 0.52998 0.53522 0.53927 0.56382 0.57601 0.57779 0.58671 0.60252 0.60944 0.63072 0.64332 0.64623 0.64894 0.66604 0.67360 0.68175 0.69085 0.69517 0.70762 0.71518 0.72265 0.72568 0.73277 0.73774 0.74692 0.75040 0.75385 0.75450 0.76936 0.77899 0.78189 0.78757 0.79574 0.80251 0.80858 0.81825 0.82292 0.82967 0.84912 0.85488 0.88156 0.88679 0.89168 0.91840 0.93369 0.95726 0.97171 0.99239 0.99954 1.02719 1.10508 1.10656 1.14091 1.16550 1.17710 1.18845 1.21273 1.26998 1.28056 1.31122 1.32412 1.33560 1.34362 1.34756 1.36371 1.37792 1.45081 1.49277 1.50578 1.51298 1.54877 1.55372 1.58139 1.59771 1.60758 1.62646 1.63838 1.70153 1.70526 1.72015 1.74302 1.77818 1.78643 1.80892 1.81956 1.83190 1.83379 1.83971 1.84136 1.84973 1.85613 1.86872 1.87232 1.89886 1.90559 1.91839 1.92749 1.93176 1.93749 1.94790 1.95644 1.98365 2.00391 2.01882 2.04108 2.05531 2.05822 2.07055 2.08843 2.10750 2.11881 2.12727 2.14617 2.19147 2.23744 2.24013 2.24759 2.26201 2.26381 2.31346 2.34383 2.36108 2.36312 2.38583 2.39069 2.39351 2.40370 2.44357 2.46557 2.48133 2.48904 2.50770 2.60304 2.61349 2.66108 2.67124 2.69886 2.71062 2.71901 2.73139 2.74117 2.77694 2.78480 2.79568 2.80428 2.92020 2.92214 2.94149 2.94453 2.95246 2.96464 2.97416 3.05954 3.11027 3.13066 3.14274 3.19478 3.19937 3.20041 3.27723 3.67494 18.90281 19.00217 19.13939 56.74783 2-A. 4.5574 4.8208 -0.3361 6.6425 -106.4189 -83.4674 -94.3153 -0.1811 -5.4768 1.0710 -11.6851 11.2665 0.4186 -0.1811 -5.4768 1.0710 -55.2933 -17.4239 -5.4080 -29.4892 4.3565 -13.3362 -23.8771 -13.3099 -0.4421 2.8065 -2999.5098 -1347.8916 -491.5571 216.9320 -79.0335 91.8373 1.9339 -41.9182 6.2040 -739.6764 -568.1534 -314.1853 22.5488 -9.3545 28.2081 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.81847 AuxInfo=1/0/N:20,19,21,18,22,17;5,8,11,1,28,4/E:(2,3)(4,5);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;4.4,6.4/rA:28nB4HHN4CHHCHHCHHHHHC2C3C3C3C3C3HHHHHI/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s4;s11;s11;s5;s11;s8;;s17;s18;s19;s20;s17s21;s18;s19;s20;s21;s22;s1;/rC:-2.0483,1.1635,-.4056;-2.8734,1.5746,.3847;-2.2879,1.377,-1.5765;-.6475,1.93,-.0646;-.9163,3.3699,-.2871;-1.2217,3.5213,-1.3292;-1.7315,3.6904,.3722;-.2411,1.7284,1.3454;-.0477,.6632,1.5125;-1.0584,2.0527,2.0007;.4485,1.4999,-.9649;.657,.4374,-.7993;.1309,1.6446,-2.0044;-.0098,3.9561,-.0742;1.3553,2.0868,-.7575;.671,2.3057,1.5576;2.8979,-.1165,1.3831;3.7543,.5451,.5296;3.8437,.0476,-.7785;3.0884,-1.0635,-1.1606;2.2362,-1.6924,-.2508;2.13,-1.2142,1.0631;4.3447,1.4092,.8451;4.5103,.531,-1.4974;3.1625,-1.4433,-2.1816;1.6332,-2.5486,-.5611;1.4546,-1.6923,1.7768;-1.8612,-1.0801,-.1219; 0.000000 1.214212 0.000000 1.214113 2.056238 0.000000 1.632778 2.298447 2.298409 0.000000 2.482610 2.739486 2.741405 1.481528 0.000000 2.663680 3.074922 2.407451 2.112093 1.096375 0.000000 2.662780 2.404336 3.075525 2.113024 1.096409 1.784170 0.000000 2.578933 2.806395 3.584743 1.481145 2.411529 3.365891 2.649176 0.000000 2.816395 3.176107 3.882082 2.109972 3.364437 4.197888 3.646901 1.095429 0.000000 2.749640 2.476746 3.842454 2.109302 2.643707 3.642969 2.405637 1.096670 1.786241 0.000000 2.580690 3.586380 2.806630 1.482164 2.412203 2.647274 3.367297 2.421776 2.661572 3.372089 0.000000 2.828566 3.893420 3.187381 2.114096 3.367014 3.649702 4.202317 2.659439 2.427354 3.659450 1.095358 0.000000 2.745252 3.839056 2.470889 2.109537 2.649875 2.409770 3.647174 3.371365 3.655658 4.197780 1.096516 1.785064 0.000000 3.473298 3.752669 3.754810 2.124125 1.100331 1.797985 1.798357 2.651697 3.655489 3.004589 2.652653 3.654037 3.014722 0.000000 3.544162 4.410160 3.801055 2.125132 2.650997 3.004254 3.657405 2.664409 3.024603 3.665374 1.099932 1.791654 1.802648 2.413521 0.000000 3.543036 3.804363 4.409099 2.123909 2.656086 3.659653 3.015725 1.100110 1.793439 1.803122 2.657383 3.007593 3.662815 2.418669 2.424007 0.000000 5.413171 6.096273 6.154854 4.342083 5.430660 6.128640 6.078307 3.641149 3.049741 4.554032 3.758339 3.176649 4.715147 5.211968 3.437427 3.294934 0.000000 5.909908 6.708760 6.452599 4.652618 5.519099 6.088732 6.325495 4.246000 3.928743 5.253488 3.751446 3.372070 4.556205 5.115487 3.128625 3.696377 1.378252 0.000000 6.008343 6.986028 6.324653 4.921806 5.825477 6.166650 6.758494 4.901125 4.557466 5.981211 3.697483 3.210563 4.223563 5.533738 3.217238 4.541163 2.365105 1.402301 0.000000 5.649407 6.700096 5.918974 4.911204 6.037856 6.294895 6.941298 5.016009 4.467945 6.074636 3.684934 2.880155 4.097944 5.998069 3.618115 4.958287 2.720972 2.426540 1.396900 0.000000 5.151423 6.097969 5.625513 4.633831 5.963724 6.348390 6.716081 4.515122 3.724815 5.472616 3.727818 2.707547 4.317779 6.081281 3.913454 4.658883 2.364524 2.814297 2.427026 1.396273 0.000000 5.026854 5.768218 5.761988 4.344274 5.667194 6.275497 6.280487 3.789545 2.910158 4.660265 3.782446 2.892456 4.645347 5.710090 3.848584 3.842306 1.377317 2.453201 2.814338 2.426180 1.402269 0.000000 6.518781 7.234654 7.060906 5.101039 5.727450 6.338167 6.507511 4.623977 4.504956 5.562631 4.297020 4.153002 5.092234 5.127724 3.458818 3.848019 2.170331 1.093037 2.177308 3.422815 3.907276 3.440141 0.000000 6.678850 7.690923 6.851097 5.532894 6.242692 6.467230 7.241354 5.664816 5.463693 6.749984 4.209552 3.917150 4.547124 5.847077 3.594639 5.217502 3.363928 2.163394 1.093069 2.162823 3.416023 3.907387 2.507133 0.000000 6.091223 7.219886 6.166694 5.511613 6.587307 6.677952 7.538517 5.838147 5.328211 6.894236 4.184381 3.424306 4.331036 6.607533 4.213768 5.851905 3.812822 3.413901 2.157743 1.091852 2.156001 3.412782 4.323803 2.486483 0.000000 5.230441 6.181004 5.640626 5.050353 6.450033 6.751537 7.149658 5.043795 4.176223 5.914342 4.237546 3.150526 4.682210 6.726669 4.647855 5.383208 3.360696 3.906347 3.416722 2.163874 1.092180 2.159964 4.999342 4.317189 2.487296 0.000000 5.018903 5.598481 5.888328 4.575059 5.958773 6.632598 6.410821 3.842243 2.806292 4.515639 4.326612 3.436307 5.213922 6.121768 4.551308 4.080033 2.172848 3.442398 3.906986 3.419517 2.173007 1.092727 4.340493 5.000043 4.318351 2.496159 0.000000 2.269266 2.885941 2.887160 3.246140 4.552225 4.799949 4.797821 3.558843 2.999915 3.868376 3.564013 3.017153 3.864816 5.366009 4.558508 4.549366 5.083566 5.882175 5.852318 5.057505 4.144914 4.165616 6.756112 6.714474 5.441791 3.815815 3.869720 0.000000 C9H16BIN(2) 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 0 259.81847 AuxInfo=1/0/N:20,19,21,18,22,17;5,8,11,1,28,4/E:(2,3)(4,5);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;4.4,6.4/rA:28nB4HHN4CHHCHHCHHHHHC2C3C3C3C3C3HHHHHI/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s4;s11;s11;s5;s11;s8;;s17;s18;s19;s20;s17s21;s18;s19;s20;s21;s22;s1;/rC:-2.0317,1.1782,-.3469;-2.8334,1.6212,.4502;-2.2952,1.3632,-1.5175;-.614,1.935,-.0583;-.8696,3.3718,-.3139;-1.1967,3.4991,-1.3525;-1.6656,3.7207,.3546;-.1782,1.766,1.3471;.0056,.7033,1.5389;-.9763,2.1186,2.0115;.4557,1.4664,-.9709;.6545,.4061,-.7812;.1164,1.5873,-2.0066;.0487,3.9516,-.1373;1.3744,2.0467,-.7999;.7457,2.3368,1.5231;2.9374,-.1184,1.3647;3.7824,.5087,.4746;3.8358,-.025,-.8211;3.0581,-1.136,-1.1559;2.2189,-1.7288,-.2105;2.1487,-1.2141,1.092;4.3906,1.3731,.7532;4.4919,.4301,-1.5677;3.1042,-1.544,-2.1676;1.5983,-2.585,-.4838;1.4837,-1.6639,1.8334;-1.8665,-1.0593,-.0065; 0.7428413 0.3653658 0.2800962 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 273 273 273 273 273 MxSgAt= 28 MxSgA2= 28. 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 273 273 273 273 273 MxSgAt= 28 MxSgA2= 28. 1 0.7615 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 B H H N C H H C H H C H H H H H C C C C C C H H H H H I 11 1 1 14 13 1 1 13 1 1 13 1 1 1 1 1 13 13 13 13 13 13 1 1 1 1 1 127 -0.00000 0.00000 0.00001 0.00009 0.00003 0.00001 0.00000 0.00165 0.00016 0.00009 -0.00009 -0.00001 -0.00003 -0.00000 -0.00001 0.00014 0.51809 0.00734 0.05788 -0.01285 0.05811 0.00694 0.01026 0.00241 0.00121 0.00238 0.01045 0.00000 -0.00013 0.00480 0.03242 0.02782 0.02860 0.02540 0.00239 1.85484 0.71316 0.38293 -0.10128 -0.05659 -0.12626 -0.00048 -0.02498 0.61099 582.43704 8.25598 65.06783 -14.44074 65.32490 7.80334 45.84095 10.78330 5.39230 10.65355 46.72884 0.00005 -0.00005 0.00171 0.01157 0.00993 0.01021 0.00906 0.00085 0.66185 0.25447 0.13664 -0.03614 -0.02019 -0.04505 -0.00017 -0.00891 0.21802 207.82802 2.94594 23.21782 -5.15281 23.30955 2.78443 16.35719 3.84775 1.92411 3.80145 16.67401 0.00002 -0.00004 0.00160 0.01081 0.00928 0.00954 0.00847 0.00080 0.61871 0.23788 0.12773 -0.03378 -0.01888 -0.04212 -0.00016 -0.00833 0.20380 194.28008 2.75390 21.70429 -4.81691 21.79004 2.60291 15.29089 3.59692 1.79868 3.55364 15.58706 0.00002 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 0.001267 0.001079 0.000626 0.001441 0.000312 0.000167 0.000434 0.004568 0.009753 0.002125 0.000161 0.001112 -0.000047 -0.000145 -0.001414 0.001156 -0.437900 -0.023560 -0.019281 -0.022272 -0.022165 -0.043742 0.003543 -0.000260 -0.000913 -0.002198 0.001616 0.001717 -0.000750 -0.000508 -0.000500 -0.000826 0.000196 -0.000003 0.000113 -0.000790 -0.004204 -0.000515 -0.001076 -0.003073 -0.000746 0.000747 0.000290 0.003106 -0.334341 -0.030505 -0.023579 -0.004918 -0.016300 0.026941 0.002973 -0.003370 -0.000056 0.003948 0.009388 -0.000982 -0.000517 -0.000571 -0.000126 -0.000614 -0.000509 -0.000163 -0.000547 -0.003778 -0.005549 -0.001610 0.000915 0.001961 0.000793 -0.000603 0.001124 -0.004262 0.772241 0.054065 0.042861 0.027189 0.038466 0.016801 -0.006517 0.003630 0.000969 -0.001750 -0.011005 -0.000735 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 -0.000566 -0.000512 -0.000357 -0.001911 -0.001126 -0.000680 -0.000918 -0.004932 -0.004090 -0.002200 -0.001811 -0.001417 -0.000722 -0.001197 -0.002266 -0.006003 -0.118983 0.067577 -0.022706 0.034602 -0.021856 0.082526 0.015804 0.003421 0.001933 0.005739 0.017585 0.000517 0.000925 0.000387 0.000767 0.001954 0.000655 0.000575 0.000328 0.001348 0.001450 -0.000324 0.002725 0.005417 0.001523 0.000539 0.002195 0.000787 -0.112302 -0.075151 -0.003491 -0.018141 0.003748 0.001672 -0.008506 -0.006814 -0.000997 0.003120 -0.000034 0.000935 -0.000217 -0.000106 -0.000211 -0.000988 -0.000642 -0.000507 -0.000274 -0.000750 -0.000448 0.000183 -0.001912 -0.001291 -0.000965 -0.000792 -0.003517 -0.000750 0.418164 -0.012341 0.016010 0.017387 0.026934 0.065328 -0.007707 -0.004055 0.000696 0.005835 0.000686 0.000226 -0.4412 -0.5538 0.7062 -0.0467 0.8 0.5982 0.8962 -0.231 0.3789 -9.0E-4 -9.0E-4 0.0018 -0.158 -0.151 0.309 -0.056 -0.054 0.11 -0.053 -0.05 0.103 1 B 11 0.3449 0.7123 -0.6113 0.0204 0.6454 0.7636 0.9384 -0.2758 0.2081 -7.0E-4 -6.0E-4 0.0013 -0.355 -0.347 0.702 -0.127 -0.124 0.25 -0.118 -0.116 0.234 2 H 1 0.5361 0.6132 -0.5802 -0.1775 0.7538 0.6327 0.8253 -0.2363 0.5129 -6.0E-4 -6.0E-4 0.0012 -0.327 -0.317 0.643 -0.117 -0.113 0.23 -0.109 -0.106 0.215 3 H 1 0.6058 0.7101 -0.3589 -0.1689 0.5555 0.8142 0.7775 -0.4326 0.4564 -0.002 -0.0017 0.0037 -0.075 -0.065 0.141 -0.027 -0.023 0.05 -0.025 -0.022 0.047 4 N 14 0.2056 0.6468 0.7344 0.7128 0.4152 -0.5653 0.6706 -0.6397 0.3757 -9.0E-4 -9.0E-4 0.0018 -0.119 -0.116 0.235 -0.043 -0.041 0.084 -0.04 -0.039 0.078 5 C 13 0.6712 0.7409 -0.023 -0.3502 0.3444 0.8711 0.6533 -0.5766 0.4906 -6.0E-4 -6.0E-4 0.0012 -0.322 -0.317 0.64 -0.115 -0.113 0.228 -0.108 -0.106 0.213 6 H 1 0.6551 0.7514 -0.0795 -0.1193 0.2068 0.9711 0.7461 -0.6267 0.2251 -7.0E-4 -6.0E-4 0.0013 -0.351 -0.345 0.696 -0.125 -0.123 0.248 -0.117 -0.115 0.232 7 H 1 -0.1956 -0.0722 0.978 0.4855 0.8594 0.1606 0.8521 -0.5062 0.1331 -0.004 -0.0037 0.0077 -0.536 -0.499 1.034 -0.191 -0.178 0.369 -0.179 -0.166 0.345 8 C 13 -0.0517 0.1543 0.9867 0.2718 0.9529 -0.1348 0.961 -0.2612 0.0912 -0.0057 -0.0053 0.011 -3.039 -2.832 5.87 -1.084 -1.01 2.095 -1.014 -0.945 1.958 9 H 1 0.4929 0.8701 0.0046 0.0621 -0.0405 0.9972 0.8678 -0.4913 -0.074 -0.0018 -0.0016 0.0034 -0.939 -0.874 1.813 -0.335 -0.312 0.647 -0.313 -0.291 0.605 10 H 1 0.6324 0.7709 -0.0759 -0.4902 0.4742 0.7313 0.5997 -0.4253 0.6778 -0.0024 -0.0022 0.0045 -0.318 -0.289 0.607 -0.114 -0.103 0.217 -0.106 -0.096 0.203 11 C 13 0.7361 0.2904 -0.6114 -0.0987 0.9397 0.3276 0.6697 -0.1808 0.7203 -0.0039 -0.0034 0.0073 -2.106 -1.801 3.906 -0.751 -0.642 1.394 -0.702 -0.601 1.303 12 H 1 -0.4163 0.6552 0.6304 0.7121 0.6661 -0.222 0.5653 -0.3565 0.7439 -0.0012 -0.0012 0.0024 -0.649 -0.638 1.287 -0.231 -0.228 0.459 -0.216 -0.213 0.429 13 H 1 0.6354 0.6391 0.4334 -0.5588 -0.0068 0.8293 -0.5329 0.7691 -0.3528 -0.001 -0.001 0.0019 -0.523 -0.512 1.035 -0.187 -0.183 0.369 -0.174 -0.171 0.345 14 H 1 0.633 0.7229 0.2769 -0.6585 0.3148 0.6836 0.4071 -0.6151 0.6753 -0.003 -0.0026 0.0057 -1.623 -1.392 3.015 -0.579 -0.497 1.076 -0.541 -0.464 1.006 15 H 1 -0.2455 -0.1002 0.9642 0.7226 0.6441 0.2509 -0.6462 0.7584 -0.0857 -0.0044 -0.0039 0.0083 -2.339 -2.092 4.432 -0.835 -0.747 1.581 -0.78 -0.698 1.478 16 H 1 0.653 0.736 -0.1785 0.75 -0.5957 0.2877 -0.1054 0.3217 0.941 -0.5413 -0.3865 0.9278 -72.639 -51.861 124.499 -25.919 -18.505 44.424 -24.23 -17.299 41.529 17 C 13 0.7431 -0.5988 0.2986 0.3558 0.7316 0.5815 -0.5667 -0.3259 0.7567 -0.1082 -0.0074 0.1157 -14.521 -0.999 15.52 -5.181 -0.356 5.538 -4.844 -0.333 5.177 18 C 13 0.6448 0.7562 -0.1118 0.7519 -0.6011 0.2707 -0.1375 0.2586 0.9561 -0.0453 -0.0024 0.0477 -6.08 -0.32 6.4 -2.169 -0.114 2.284 -2.028 -0.107 2.135 19 C 13 0.7498 -0.5967 0.2858 0.653 0.7371 -0.1743 -0.1066 0.3173 0.9423 -0.0567 0.0216 0.0351 -7.612 2.902 4.709 -2.716 1.036 1.68 -2.539 0.968 1.571 20 C 13 0.6656 0.7026 -0.2516 0.7427 -0.5908 0.3152 -0.0728 0.3967 0.9151 -0.0467 -0.0032 0.0498 -6.26 -0.428 6.688 -2.234 -0.153 2.387 -2.088 -0.143 2.231 21 C 13 0.7451 -0.5959 0.2994 -0.5331 -0.2625 0.8043 0.4007 0.7589 0.5133 -0.1091 -0.0056 0.1147 -14.636 -0.755 15.391 -5.223 -0.269 5.492 -4.882 -0.252 5.134 22 C 13 0.7384 -0.6358 0.2249 0.0808 0.4145 0.9064 0.6695 0.6511 -0.3574 -0.0127 -0.0108 0.0235 -6.752 -5.762 12.514 -2.409 -2.056 4.465 -2.252 -1.922 4.174 23 H 1 0.7279 -0.6358 0.2567 0.3827 0.6874 0.6174 -0.5689 -0.3512 0.7436 -0.0057 -0.0051 0.0108 -3.015 -2.725 5.74 -1.076 -0.972 2.048 -1.006 -0.909 1.915 24 H 1 0.7468 -0.5921 0.3029 0.0347 0.4895 0.8713 0.6641 0.6402 -0.3861 -0.0028 0.0013 0.0015 -1.52 0.705 0.816 -0.543 0.251 0.291 -0.507 0.235 0.272 25 H 1 0.6621 -0.6321 0.4026 -0.6014 -0.1276 0.7887 0.4472 0.7643 0.4646 -0.0058 -0.0051 0.0109 -3.084 -2.707 5.791 -1.1 -0.966 2.066 -1.029 -0.903 1.932 26 H 1 0.7482 -0.6058 0.2706 -0.22 0.1583 0.9626 0.626 0.7797 0.0149 -0.0126 -0.0109 0.0235 -6.742 -5.807 12.549 -2.406 -2.072 4.478 -2.249 -1.937 4.186 27 H 1 1.79301868e+00 1.89666391e+00 -1.32251125e-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 5 1 1 7 6 1 1 6 1 1 6 1 1 1 1 1 6 6 6 6 6 6 1 1 1 1 1 53 -0.000007852 -0.000006365 -0.000001157 0.000007904 0.000006377 0.000006101 0.000011074 0.000004278 -0.000005723 -0.000018638 0.000005170 0.000000446 0.000002678 0.000013894 0.000002639 0.000005397 0.000000350 -0.000000074 0.000002403 0.000000663 -0.000001742 0.000008528 0.000006872 -0.000002617 -0.000004188 -0.000000517 -0.000001902 -0.000000682 0.000001849 0.000001339 -0.000001968 -0.000006264 -0.000026401 0.000014561 -0.000005063 0.000017802 0.000001431 0.000002165 0.000001745 0.000004286 -0.000001112 -0.000000263 0.000004652 -0.000004048 0.000002426 -0.000001087 -0.000000462 0.000000553 0.000334258 0.000038880 0.000111434 -0.000000771 0.000000838 -0.000010654 0.000007366 0.000004519 0.000010647 -0.000011408 -0.000013338 0.000003295 0.000004677 0.000004436 0.000020266 -0.000002298 0.000017876 -0.000023729 -0.000000279 -0.000003744 0.000002211 -0.000000460 -0.000005171 0.000001344 -0.000003222 -0.000001177 0.000000027 -0.000013541 0.000007810 -0.000007681 -0.000001768 -0.000003437 0.000001093 -0.000341055 -0.000065279 -0.000101424 0.000341055 0.000055787 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 0.7615 open 1 1 1 -729.481406157164 -729.481406608078 -0.000000450913 -729.481406631783 -0.000000023705 -729.481406632942 -0.000000001159 -729.481406633608 -0.000000000666 -729.481406633717 -0.000000000110 -729.481406633735 -0.000000000018 -729.481406633743 -0.000000000008 -729.481406634 8 0.7615 5.400379584083e+02 -3.317326854865e+03 1.203198579586e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572707966 LenY= 1572632996 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7615 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 B H H N C H H C H H C H H H H H C C C C C C H H H H H I 11 1 1 14 13 1 1 13 1 1 13 1 1 1 1 1 13 13 13 13 13 13 1 1 1 1 1 127 0.00000 0.00000 0.00001 0.00007 -0.00000 0.00000 0.00000 0.00120 0.00012 0.00008 -0.00006 -0.00002 -0.00003 0.00000 -0.00000 0.00015 0.51813 0.00728 0.05786 -0.01287 0.05786 0.00683 0.01027 0.00241 0.00121 0.00240 0.01040 0.00000 0.00547 0.00587 0.03554 0.02185 -0.00011 0.01205 0.00131 1.34415 0.53432 0.33618 -0.06973 -0.06767 -0.11423 0.00005 -0.00811 0.67148 582.47565 8.18035 65.04944 -14.46696 65.04397 7.67286 45.92292 10.77536 5.39402 10.70723 46.47793 0.00009 0.00195 0.00210 0.01268 0.00780 -0.00004 0.00430 0.00047 0.47962 0.19066 0.11996 -0.02488 -0.02415 -0.04076 0.00002 -0.00289 0.23960 207.84180 2.91895 23.21126 -5.16217 23.20931 2.73787 16.38644 3.84492 1.92472 3.82061 16.58448 0.00003 0.00182 0.00196 0.01186 0.00729 -0.00004 0.00402 0.00044 0.44836 0.17823 0.11214 -0.02326 -0.02257 -0.03810 0.00002 -0.00271 0.22398 194.29296 2.72867 21.69816 -4.82566 21.69633 2.55939 15.31824 3.59427 1.79925 3.57155 15.50337 0.00003 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 0.001249 0.001048 0.000631 0.001589 0.000380 0.000197 0.000463 0.004982 0.009104 0.002156 0.000382 0.001444 0.000045 -0.000094 -0.001264 0.001901 -0.452457 -0.027631 -0.020840 -0.021966 -0.022776 -0.038036 0.003510 -0.000803 -0.000894 -0.001483 0.002549 0.001652 -0.000728 -0.000493 -0.000488 -0.000890 0.000139 -0.000022 0.000088 -0.001465 -0.004151 -0.000599 -0.001188 -0.002975 -0.000790 0.000718 0.000045 0.002493 -0.279232 -0.035829 -0.020228 -0.005245 -0.011862 0.028483 0.001114 -0.003978 -0.000101 0.004155 0.008298 -0.000914 -0.000522 -0.000555 -0.000144 -0.000699 -0.000518 -0.000175 -0.000551 -0.003517 -0.004953 -0.001558 0.000807 0.001531 0.000745 -0.000624 0.001218 -0.004395 0.731689 0.063460 0.041068 0.027211 0.034638 0.009553 -0.004624 0.004782 0.000995 -0.002672 -0.010847 -0.000738 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 -0.000517 -0.000479 -0.000337 -0.001784 -0.001130 -0.000683 -0.000909 -0.004117 -0.002992 -0.002040 -0.001777 -0.001159 -0.000704 -0.001254 -0.002416 -0.006281 -0.093645 0.062748 -0.021850 0.035226 -0.019662 0.088404 0.014814 0.002751 0.001946 0.006387 0.017706 0.000474 0.000863 0.000354 0.000732 0.001895 0.000662 0.000580 0.000323 0.001200 0.001084 -0.000326 0.002794 0.005260 0.001550 0.000570 0.002492 0.000798 -0.026587 -0.074436 0.001653 -0.016832 0.009061 0.002146 -0.010094 -0.006849 -0.000975 0.002948 -0.001692 0.000823 -0.000188 -0.000093 -0.000194 -0.000841 -0.000604 -0.000494 -0.000261 -0.000494 -0.000232 0.000194 -0.001766 -0.001031 -0.000897 -0.000795 -0.003486 -0.000653 0.482940 -0.008431 0.020713 0.017826 0.030603 0.059882 -0.008658 -0.003584 0.000678 0.005068 -0.001310 0.000200 -0.4261 -0.4983 0.7551 -0.0172 0.839 0.5439 0.9045 -0.2188 0.366 -9.0E-4 -8.0E-4 0.0017 -0.151 -0.144 0.295 -0.054 -0.051 0.105 -0.051 -0.048 0.098 1 B 11 -0.3295 -0.6624 0.6727 0.0493 0.6995 0.7129 0.9429 -0.2681 0.1979 -6.0E-4 -6.0E-4 0.0013 -0.34 -0.332 0.672 -0.121 -0.118 0.24 -0.113 -0.111 0.224 2 H 1 -0.5362 -0.5483 0.6417 -0.128 0.8043 0.5803 0.8343 -0.229 0.5014 -6.0E-4 -6.0E-4 0.0012 -0.315 -0.307 0.621 -0.112 -0.109 0.222 -0.105 -0.102 0.207 3 H 1 0.5924 0.6437 -0.4845 -0.0859 0.6484 0.7564 0.8011 -0.4065 0.4394 -0.0019 -0.0016 0.0035 -0.073 -0.063 0.136 -0.026 -0.023 0.049 -0.024 -0.021 0.045 4 N 14 0.3986 0.7523 0.5245 -0.6029 -0.216 0.768 0.6911 -0.6224 0.3675 -9.0E-4 -9.0E-4 0.0017 -0.118 -0.117 0.235 -0.042 -0.042 0.084 -0.039 -0.039 0.078 5 C 13 0.6592 0.7516 -0.0253 -0.3496 0.336 0.8746 0.6658 -0.5677 0.4842 -6.0E-4 -6.0E-4 0.0012 -0.322 -0.318 0.641 -0.115 -0.114 0.229 -0.108 -0.106 0.214 6 H 1 0.6537 0.719 -0.236 -0.0123 0.3219 0.9467 0.7567 -0.6159 0.2193 -7.0E-4 -6.0E-4 0.0013 -0.348 -0.343 0.692 -0.124 -0.123 0.247 -0.116 -0.115 0.231 7 H 1 -0.2462 -0.2463 0.9374 0.377 0.8667 0.3267 0.8929 -0.4339 0.1206 -0.0037 -0.0034 0.0071 -0.497 -0.462 0.959 -0.177 -0.165 0.342 -0.166 -0.154 0.32 8 C 13 -0.0739 0.0123 0.9972 0.2102 0.9777 0.0035 0.9749 -0.2098 0.0748 -0.005 -0.0048 0.0098 -2.687 -2.558 5.245 -0.959 -0.913 1.872 -0.896 -0.853 1.75 9 H 1 0.4489 0.8747 -0.1828 0.1539 0.1258 0.98 0.8802 -0.4681 -0.0782 -0.0017 -0.0016 0.0033 -0.9 -0.845 1.745 -0.321 -0.302 0.623 -0.3 -0.282 0.582 10 H 1 0.6292 0.7666 -0.1281 -0.4597 0.5 0.7339 0.6267 -0.4029 0.667 -0.0024 -0.0021 0.0045 -0.316 -0.288 0.604 -0.113 -0.103 0.215 -0.105 -0.096 0.201 11 C 13 0.7172 0.1623 -0.6777 -0.0097 0.9747 0.2232 0.6968 -0.1536 0.7007 -0.0038 -0.0032 0.007 -2.021 -1.707 3.728 -0.721 -0.609 1.33 -0.674 -0.569 1.244 12 H 1 -0.3339 0.7273 0.5996 0.7375 0.5978 -0.3143 0.587 -0.3372 0.736 -0.0012 -0.0012 0.0024 -0.643 -0.633 1.277 -0.23 -0.226 0.456 -0.215 -0.211 0.426 13 H 1 0.7082 0.6458 0.2855 -0.4423 0.0906 0.8923 -0.5503 0.7581 -0.3498 -0.001 -0.001 0.002 -0.538 -0.527 1.065 -0.192 -0.188 0.38 -0.179 -0.176 0.355 14 H 1 0.6713 0.7166 0.1894 -0.5981 0.3727 0.7095 0.4378 -0.5895 0.6788 -0.0031 -0.0027 0.0059 -1.675 -1.448 3.123 -0.598 -0.517 1.114 -0.559 -0.483 1.042 15 H 1 -0.2591 -0.1432 0.9552 0.6772 0.6782 0.2854 -0.6887 0.7208 -0.0787 -0.0045 -0.0041 0.0086 -2.408 -2.162 4.57 -0.859 -0.772 1.631 -0.803 -0.721 1.524 16 H 1 0.6646 0.7031 -0.2528 0.7459 -0.6048 0.2789 -0.0432 0.374 0.9264 -0.5414 -0.3865 0.9279 -72.652 -51.861 124.514 -25.924 -18.505 44.43 -24.234 -17.299 41.533 17 C 13 0.7399 -0.6066 0.2908 0.4099 0.7494 0.5201 -0.5334 -0.2656 0.8031 -0.1083 -0.0074 0.1157 -14.537 -0.987 15.524 -5.187 -0.352 5.539 -4.849 -0.329 5.178 18 C 13 0.6602 0.7274 -0.1869 0.7471 -0.6106 0.2626 -0.0769 0.313 0.9466 -0.0454 -0.0024 0.0478 -6.09 -0.322 6.412 -2.173 -0.115 2.288 -2.031 -0.107 2.139 19 C 13 0.7459 -0.6054 0.2778 0.6646 0.7046 -0.2488 -0.0451 0.3702 0.9279 -0.0568 0.0217 0.0351 -7.625 2.91 4.716 -2.721 1.038 1.683 -2.544 0.971 1.573 20 C 13 0.6715 0.6657 -0.3254 0.7409 -0.5977 0.3062 -0.0093 0.4468 0.8946 -0.0467 -0.0032 0.0498 -6.261 -0.425 6.686 -2.234 -0.152 2.386 -2.088 -0.142 2.23 21 C 13 0.7422 -0.6036 0.2912 -0.4948 -0.2004 0.8456 0.452 0.7717 0.4474 -0.1091 -0.0059 0.115 -14.64 -0.791 15.431 -5.224 -0.282 5.506 -4.883 -0.264 5.147 22 C 13 0.7301 -0.647 0.22 0.1428 0.4593 0.8767 0.6683 0.6086 -0.4278 -0.0127 -0.0108 0.0235 -6.754 -5.765 12.519 -2.41 -2.057 4.467 -2.253 -1.923 4.176 23 H 1 0.7213 -0.6453 0.2518 0.4366 0.7057 0.558 -0.5377 -0.2925 0.7907 -0.0057 -0.0051 0.0108 -3.017 -2.726 5.743 -1.077 -0.973 2.049 -1.006 -0.909 1.916 24 H 1 0.744 -0.5998 0.2944 0.0796 0.5171 0.8522 0.6634 0.6107 -0.4325 -0.0028 0.0013 0.0015 -1.52 0.702 0.818 -0.542 0.25 0.292 -0.507 0.234 0.273 25 H 1 0.665 -0.6313 0.399 -0.5592 -0.0668 0.8264 0.495 0.7727 0.3974 -0.0058 -0.0051 0.0109 -3.083 -2.708 5.791 -1.1 -0.966 2.066 -1.028 -0.903 1.932 26 H 1 0.7459 -0.615 0.2559 -0.157 0.2111 0.9648 0.6473 0.7598 -0.0609 -0.0126 -0.0109 0.0235 -6.739 -5.793 12.532 -2.405 -2.067 4.472 -2.248 -1.932 4.18 27 H 1 PT9697S Tue Dec 3 10:20:39 2024 -14.54213 -10.35855 -10.34947 -10.34675 -10.33652 -10.32527 -10.32451 -10.32157 -10.32093 -10.31617 -6.90077 -6.85394 -4.91883 -4.91065 -4.90974 -1.95322 -1.95087 -1.95003 -1.94303 -1.94301 -1.08976 -0.97198 -0.85857 -0.85007 -0.84085 -0.83626 -0.74823 -0.73077 -0.71063 -0.69602 -0.64691 -0.62005 -0.60014 -0.59932 -0.55715 -0.54939 -0.52869 -0.52610 -0.52095 -0.51769 -0.49455 -0.48812 -0.48609 -0.48339 -0.46675 -0.45048 -0.43124 -0.39706 -0.35217 -0.35041 -0.34782 -0.33739 -0.29620 -0.28781 0.04075 0.04748 0.10370 0.12497 0.13962 0.15470 0.16339 0.16782 0.17626 0.17690 0.18569 0.19070 0.20237 0.20758 0.21766 0.22279 0.22533 0.23260 0.23779 0.25019 0.25420 0.26601 0.27461 0.28051 0.34237 0.34982 0.36272 0.37423 0.38399 0.38794 0.39657 0.43898 0.44485 0.46697 0.47197 0.47408 0.48663 0.49290 0.50018 0.51358 0.52558 0.52766 0.53352 0.53842 0.55927 0.57381 0.57604 0.58738 0.59234 0.60599 0.61275 0.63287 0.63863 0.64814 0.66221 0.67339 0.68095 0.68808 0.69438 0.70693 0.71239 0.72093 0.72362 0.72793 0.73804 0.74638 0.74870 0.75350 0.75532 0.76666 0.77862 0.77864 0.78366 0.79279 0.80043 0.80894 0.81480 0.82024 0.82930 0.84684 0.85340 0.87736 0.88395 0.89146 0.91856 0.93045 0.95486 0.96322 0.98507 1.00057 1.02670 1.10253 1.10719 1.14117 1.16453 1.17586 1.18875 1.20727 1.26658 1.27888 1.31038 1.31894 1.33333 1.33838 1.34750 1.36237 1.37607 1.44957 1.49225 1.50042 1.51248 1.51940 1.55396 1.58143 1.59968 1.60734 1.62691 1.63812 1.69834 1.70520 1.70886 1.73693 1.77484 1.78288 1.80172 1.81612 1.82561 1.83120 1.83920 1.84032 1.84702 1.85129 1.86489 1.86713 1.88899 1.89971 1.91873 1.92062 1.93182 1.93742 1.94152 1.95641 1.98420 1.98994 2.01830 2.03986 2.05405 2.05799 2.07095 2.08575 2.10325 2.11039 2.12339 2.14302 2.19108 2.22712 2.23798 2.24376 2.25906 2.26198 2.31268 2.33535 2.36110 2.36396 2.37730 2.38013 2.38816 2.39410 2.43676 2.46506 2.48120 2.48913 2.50803 2.59784 2.61345 2.65828 2.67130 2.69878 2.70551 2.71521 2.72287 2.74153 2.77653 2.78445 2.79400 2.80332 2.90083 2.91672 2.94149 2.94455 2.95240 2.95890 2.97439 3.05923 3.10111 3.13070 3.14313 3.19044 3.19887 3.20032 3.26786 3.66791 18.90044 18.99443 19.13836 56.74689 -14.54213 -10.35855 -10.34945 -10.34676 -10.32496 -10.32389 -10.32275 -10.32134 -10.32015 -10.31680 -6.90077 -6.85394 -4.91883 -4.91065 -4.90974 -1.95322 -1.95087 -1.95003 -1.94303 -1.94301 -1.08975 -0.96349 -0.85493 -0.84105 -0.83792 -0.83583 -0.74822 -0.73076 -0.70608 -0.68302 -0.64690 -0.61179 -0.60004 -0.59930 -0.54899 -0.54199 -0.52589 -0.52376 -0.52074 -0.51759 -0.49310 -0.48726 -0.48399 -0.47227 -0.46369 -0.44548 -0.43124 -0.39705 -0.35107 -0.34798 -0.34245 -0.29627 -0.28781 -0.02199 0.04002 0.05993 0.10390 0.12513 0.14055 0.15492 0.16380 0.16784 0.17635 0.17766 0.18606 0.19091 0.20391 0.20830 0.22122 0.22336 0.22766 0.23350 0.23791 0.25029 0.25420 0.26666 0.27463 0.28091 0.34692 0.35106 0.36479 0.37647 0.38835 0.39642 0.39901 0.44132 0.44542 0.46830 0.47235 0.47657 0.48797 0.49847 0.50288 0.51935 0.52689 0.52921 0.53483 0.53917 0.56331 0.57535 0.57652 0.58844 0.60389 0.60942 0.62918 0.64088 0.64475 0.64871 0.66504 0.67432 0.68156 0.69006 0.69593 0.70735 0.71358 0.72237 0.72483 0.72878 0.73808 0.74718 0.75049 0.75499 0.75640 0.76844 0.77889 0.78022 0.78587 0.79612 0.80179 0.80915 0.81774 0.82262 0.83054 0.84927 0.85521 0.88101 0.88642 0.89279 0.92033 0.93407 0.95689 0.96793 0.99011 1.00169 1.02692 1.10483 1.10750 1.14140 1.16562 1.17679 1.18889 1.20915 1.26859 1.27936 1.31165 1.32259 1.33450 1.34087 1.34848 1.36351 1.37847 1.45011 1.49271 1.50270 1.51332 1.54621 1.55429 1.58143 1.60010 1.60804 1.62732 1.63871 1.70173 1.70532 1.71761 1.74212 1.77852 1.78529 1.80779 1.81863 1.82988 1.83428 1.84044 1.84154 1.85009 1.85653 1.86932 1.87278 1.89964 1.90574 1.91886 1.92608 1.93207 1.93772 1.94526 1.95697 1.98492 2.00343 2.01854 2.04142 2.05547 2.05905 2.07102 2.08682 2.10744 2.11662 2.12804 2.14555 2.19127 2.23709 2.24035 2.24568 2.26053 2.26528 2.31382 2.34313 2.36128 2.36422 2.38537 2.39044 2.39265 2.40298 2.44326 2.46529 2.48122 2.48922 2.50810 2.60251 2.61346 2.66072 2.67143 2.69896 2.71131 2.71815 2.73069 2.74165 2.77670 2.78498 2.79516 2.80411 2.91953 2.92171 2.94167 2.94467 2.95262 2.96435 2.97465 3.05927 3.10952 3.13078 3.14316 3.19416 3.19947 3.20068 3.27673 3.67427 18.90044 18.99443 19.13836 56.74689 2-A. 1.82817756e+00 1.84583469e+00 -1.24440436e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6468 4.6916 -0.3163 6.6109 -106.7818 -83.7245 -94.1472 -0.0381 -5.6146 0.9144 -11.8973 11.1600 0.7373 -0.0381 -5.6146 0.9144 -56.7614 -17.0437 -5.0364 -29.9624 3.9086 -14.4488 -24.4670 -13.7034 -0.5378 2.1702 -3045.9786 -1339.1769 -491.1089 219.8134 -83.3086 95.5790 2.2565 -42.0589 5.0229 -748.7746 -578.2891 -313.3005 20.7844 -10.0138 27.0160 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -729.4814066 0.761483 0. 0.75007 8.589E-9 2.835E-6 -8.6496052,8.2539106,0.3956946,-0.1489445,-4.3946207,0.8337257 C01[X(C9H16B1I1N1)] 1.8059971 1.87139 -0.0331351 0.000006647 0.000004612 -0.000000621 -0.000000710 0.000002330 -0.000003033 0.000000440 0.000002581 -0.000001962 0.000001444 -0.000007714 -0.000002568 0.000001516 0.000006655 -0.000001652 0.000001387 0.000001734 0.000000765 0.000003140 0.000001544 0.000000738 -0.000000564 0.000000445 0.000000525 0.000000001 -0.000000967 -0.000001023 -0.000000912 -0.000000954 -0.000001033 -0.000002445 0.000004319 0.000000966 -0.000001526 -0.000001325 0.000003344 0.000003307 0.000002442 -0.000001374 0.000002657 0.000000063 0.000000318 0.000001951 -0.000001331 0.000001076 -0.000000513 0.000000039 0.000000756 -0.000003518 -0.000006363 0.000001770 0.000001020 -0.000002577 -0.000002328 0.000001866 0.000001089 0.000004013 -0.000005916 -0.000001902 0.000001046 0.000005414 0.000000402 -0.000001043 -0.000010492 0.000000803 0.000000310 -0.000000759 -0.000002999 0.000003659 0.000000824 -0.000002257 0.000002273 -0.000000492 -0.000000037 -0.000000040 -0.000004092 0.000000725 -0.000002391 0.000001745 -0.000003776 0.000001154 -0.000001419 0.000002418 -0.000003647 259.81847 AuxInfo=1/0/N:20,19,21,18,22,17;5,8,11,1,28,4/E:(2,3)(4,5);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;4.4,6.4/rA:28nB4HHN4CHHCHHCHHHHHC2C3C3C3C3C3HHHHHI/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s4;s11;s11;s5;s11;s8;;s17;s18;s19;s20;s17s21;s18;s19;s20;s21;s22;s1;/rC:-2.0483,1.1635,-.4056;-2.8734,1.5746,.3847;-2.2879,1.377,-1.5765;-.6475,1.93,-.0646;-.9163,3.3699,-.2871;-1.2217,3.5213,-1.3292;-1.7315,3.6904,.3722;-.2411,1.7284,1.3454;-.0477,.6632,1.5125;-1.0584,2.0527,2.0007;.4485,1.4999,-.9649;.657,.4374,-.7993;.1309,1.6446,-2.0044;-.0098,3.9561,-.0742;1.3553,2.0868,-.7575;.671,2.3057,1.5576;2.8979,-.1165,1.3831;3.7543,.5451,.5296;3.8437,.0476,-.7785;3.0884,-1.0636,-1.1606;2.2362,-1.6924,-.2508;2.13,-1.2142,1.0631;4.3447,1.4092,.8451;4.5103,.531,-1.4974;3.1625,-1.4433,-2.1816;1.6332,-2.5486,-.5611;1.4546,-1.6923,1.7768;-1.8612,-1.0801,-.1219; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 78 C1[X(C9H16BIN)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP 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 0 259.81847 AuxInfo=1/0/N:20,19,21,18,22,17;5,8,11,1,28,4/E:(2,3)(4,5);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;4.4,6.4/rA:28nB4HHN4CHHCHHCHHHHHC2C3C3C3C3C3HHHHHI/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s4;s11;s11;s5;s11;s8;;s17;s18;s19;s20;s17s21;s18;s19;s20;s21;s22;s1;/rC:-2.0483,1.1635,-.4056;-2.8734,1.5746,.3847;-2.2879,1.377,-1.5765;-.6475,1.93,-.0646;-.9163,3.3699,-.2871;-1.2217,3.5213,-1.3292;-1.7315,3.6904,.3722;-.2411,1.7284,1.3454;-.0477,.6632,1.5125;-1.0584,2.0527,2.0007;.4485,1.4999,-.9649;.657,.4374,-.7993;.1309,1.6446,-2.0044;-.0098,3.9561,-.0742;1.3553,2.0868,-.7575;.671,2.3057,1.5576;2.8979,-.1165,1.3831;3.7543,.5451,.5296;3.8437,.0476,-.7785;3.0884,-1.0635,-1.1606;2.2362,-1.6924,-.2508;2.13,-1.2142,1.0631;4.3447,1.4092,.8451;4.5103,.531,-1.4974;3.1625,-1.4433,-2.1816;1.6332,-2.5486,-.5611;1.4546,-1.6923,1.7768;-1.8612,-1.0801,-.1219; coments 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 11 1 1 14 12 1 1 12 1 1 12 1 1 1 1 1 12 12 12 12 12 12 1 1 1 1 1 127 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 3 1 1 2 0 1 1 0 1 1 0 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 5 2.7500000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "93_p_PhI.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 1 1 1 1 4 4 4 5 5 5 8 8 8 11 11 11 12 12 17 17 18 18 19 19 20 20 21 21 22 2 3 4 28 5 8 11 6 7 14 9 10 16 12 13 15 21 22 18 22 19 23 20 24 21 25 22 26 27 1.2142 1.2141 1.6328 2.2693 1.4815 1.4811 1.4822 1.0964 1.0964 1.1003 1.0954 1.0967 1.1001 1.0954 1.0965 1.0999 2.7075 2.8925 1.3783 1.3773 1.4023 1.093 1.3969 1.0931 1.3963 1.0919 1.4023 1.0922 1.0927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 5 5 8 4 4 4 6 6 7 4 4 4 9 9 10 4 4 4 12 12 13 11 11 18 17 17 19 18 18 20 19 19 21 12 12 20 20 22 12 12 17 17 21 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 12 12 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 22 22 22 22 22 3 4 28 4 28 28 5 8 11 8 11 11 6 7 14 7 14 14 9 10 16 10 16 16 12 13 15 13 15 15 21 22 22 19 23 23 20 24 24 21 25 25 20 26 22 26 26 17 27 21 27 27 115.7246 106.7479 108.0204 106.7503 108.1015 111.5496 105.6175 111.7352 111.7966 108.9714 108.9611 109.6217 109.118 109.1895 109.8345 108.9093 109.868 109.8993 109.033 108.9072 109.8573 109.1459 109.5425 110.3303 109.2925 108.8649 109.8944 109.0563 109.3994 110.3119 154.7786 138.4317 125.8144 116.5487 122.4361 121.0136 120.1934 119.7029 120.1033 120.6653 119.7222 119.6123 82.5138 103.7142 120.2108 120.3245 119.455 88.7616 110.8301 116.5674 122.7918 120.6335 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2 2 2 3 3 3 28 28 28 1 1 1 8 8 8 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 5 5 5 8 8 8 4 4 13 13 15 15 11 11 11 11 22 22 18 18 18 17 17 23 23 18 18 24 24 19 19 19 25 25 25 20 20 26 26 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 12 12 12 12 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 21 21 22 22 18 18 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 5 8 11 5 8 11 5 8 11 6 7 14 6 7 14 6 7 14 9 10 16 9 10 16 9 10 16 12 13 15 12 13 15 12 13 15 21 22 21 22 21 22 20 26 17 27 19 23 12 21 27 20 24 20 24 21 25 21 25 12 22 26 12 22 26 17 27 17 27 -62.0612 56.2874 179.5701 62.2667 -179.3848 -56.1021 -179.8475 -61.499 61.7837 -59.5747 59.3595 179.9339 -179.7533 -60.819 59.7553 60.6707 179.605 -59.8207 63.3489 -55.6563 -176.5978 179.6771 60.672 -60.2695 -61.1577 179.8371 58.8956 -64.0731 54.9504 175.8657 179.5694 -61.4071 59.5082 60.3979 179.4213 -59.6633 -126.2167 -81.1813 114.8786 159.914 -5.852 39.1834 -44.4944 -163.974 -21.8482 102.9978 0.0045 -179.5409 -64.9139 -0.0421 -179.0671 -0.0046 -179.7757 179.5477 -0.2234 0.0445 179.8837 179.8147 -0.3461 77.2312 -0.0839 178.7772 -102.6082 -179.9233 -1.0622 0.0802 179.1277 -178.7908 0.2566 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00022 0.00126 0.00221 0.00259 0.00363 0.00422 0.00637 0.00718 0.01022 0.01606 0.01701 0.01745 0.01964 0.02258 0.02561 0.02751 0.03229 0.03391 0.03527 0.04137 0.04514 0.04630 0.04655 0.04726 0.04750 0.04795 0.05049 0.05322 0.05702 0.07428 0.07503 0.08520 0.08933 0.10691 0.11573 0.11856 0.12081 0.12577 0.12917 0.13569 0.13816 0.14656 0.15178 0.16448 0.16988 0.17817 0.17947 0.18253 0.18760 0.18809 0.19182 0.21832 0.23113 0.23295 0.27570 0.31331 0.33373 0.33829 0.34594 0.34619 0.34737 0.35417 0.35491 0.35558 0.35586 0.35935 0.36052 0.36234 0.36297 0.36366 0.36534 0.36659 0.37560 0.40202 0.42825 0.46233 0.49639 0.52562 Angle between quadratic step and forces= 69.31 degrees. 1 2 0.00075131 0.00000042 0.00000021 0.00000005 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 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 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 2.29453 2.29434 3.08550 4.28829 2.79968 2.79896 2.80088 2.07185 2.07191 2.07933 2.07006 2.07241 2.07891 2.06993 2.07212 2.07857 5.11652 5.46595 2.60452 2.60275 2.64997 2.06554 2.63976 2.06560 2.63857 2.06330 2.64990 2.06392 2.06496 2.01977 1.86310 1.88531 1.86314 1.88673 1.94691 1.84337 1.95015 1.95122 1.90191 1.90173 1.91326 1.90447 1.90572 1.91697 1.90083 1.91756 1.91810 1.90298 1.90079 1.91737 1.90496 1.91188 1.92563 1.90751 1.90005 1.91802 1.90339 1.90938 1.92531 2.70140 2.41609 2.19588 2.03416 2.13691 2.11209 2.09777 2.08921 2.09620 2.10601 2.08955 2.08763 1.44014 1.81015 2.09807 2.10006 2.08488 1.54918 1.93435 2.03449 2.14312 2.10545 -1.08317 0.98240 3.13409 1.08676 -3.13085 -0.97917 -3.13893 -1.07336 1.07833 -1.03978 1.03602 3.14044 -3.13729 -1.06149 1.04293 1.05890 3.13470 -1.04407 1.10565 -0.97139 -3.08221 3.13596 1.05893 -1.05190 -1.06740 3.13875 1.02792 -1.11829 0.95907 3.06944 3.13408 -1.07176 1.03861 1.05414 3.13149 -1.04132 -2.20290 -1.41688 2.00501 2.79103 -0.10214 0.68388 -0.77657 -2.86189 -0.38132 1.79765 0.00008 -3.13358 -1.13296 -0.00073 -3.12531 -0.00008 -3.13768 3.13370 -0.00390 0.00078 3.13956 3.13836 -0.00604 1.34794 -0.00146 3.12025 -1.79085 -3.14025 -0.01854 0.00140 3.12637 -3.12049 0.00448 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -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 -0.00004 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00060 0.00034 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00042 0.00010 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00009 -0.00031 0.00001 -0.00001 -0.00001 0.00026 0.00014 -0.00002 -0.00001 0.00003 0.00016 0.00018 0.00016 0.00016 0.00017 0.00015 0.00014 0.00015 0.00013 0.00048 0.00048 0.00047 0.00044 0.00044 0.00044 0.00046 0.00046 0.00045 0.00040 0.00039 0.00039 0.00042 0.00041 0.00041 0.00042 0.00041 0.00041 0.00023 0.00024 0.00026 0.00023 0.00025 0.00026 0.00024 0.00025 0.00027 -0.00072 -0.00033 -0.00074 -0.00035 -0.00074 -0.00035 0.00133 0.00135 0.00098 0.00112 -0.00001 -0.00001 0.00025 0.00000 -0.00010 0.00003 0.00002 0.00002 0.00001 -0.00004 -0.00002 -0.00002 -0.00001 0.00038 0.00003 -0.00002 0.00037 0.00001 -0.00003 -0.00001 0.00009 0.00004 0.00014 0.00000 0.00000 -0.00004 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00060 0.00034 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00042 0.00010 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00009 -0.00031 0.00001 -0.00001 -0.00001 0.00026 0.00014 -0.00002 -0.00001 0.00003 0.00016 0.00018 0.00016 0.00016 0.00017 0.00015 0.00014 0.00015 0.00013 0.00048 0.00048 0.00047 0.00044 0.00044 0.00044 0.00046 0.00046 0.00045 0.00040 0.00039 0.00039 0.00042 0.00041 0.00041 0.00042 0.00041 0.00041 0.00023 0.00024 0.00026 0.00023 0.00025 0.00026 0.00024 0.00025 0.00027 -0.00072 -0.00034 -0.00074 -0.00035 -0.00074 -0.00035 0.00133 0.00135 0.00098 0.00112 -0.00001 -0.00001 0.00025 0.00000 -0.00010 0.00003 0.00002 0.00002 0.00001 -0.00004 -0.00002 -0.00002 -0.00001 0.00038 0.00003 -0.00002 0.00037 0.00001 -0.00003 -0.00001 0.00009 0.00004 0.00014 2.29453 2.29434 3.08546 4.28829 2.79970 2.79896 2.80086 2.07185 2.07191 2.07932 2.07006 2.07241 2.07891 2.06993 2.07212 2.07857 5.11592 5.46629 2.60453 2.60275 2.64996 2.06554 2.63977 2.06560 2.63857 2.06330 2.64991 2.06392 2.06495 2.01975 1.86312 1.88532 1.86316 1.88670 1.94692 1.84338 1.95017 1.95120 1.90191 1.90174 1.91324 1.90446 1.90572 1.91697 1.90083 1.91757 1.91810 1.90299 1.90079 1.91736 1.90496 1.91187 1.92563 1.90747 1.90008 1.91803 1.90341 1.90937 1.92530 2.70098 2.41619 2.19588 2.03416 2.13690 2.11210 2.09776 2.08922 2.09620 2.10601 2.08954 2.08763 1.44005 1.80985 2.09809 2.10005 2.08488 1.54944 1.93449 2.03447 2.14311 2.10548 -1.08301 0.98258 3.13425 1.08692 -3.13068 -0.97901 -3.13880 -1.07321 1.07846 -1.03930 1.03650 3.14091 -3.13684 -1.06105 1.04336 1.05936 3.13516 -1.04362 1.10604 -0.97100 -3.08182 3.13637 1.05934 -1.05149 -1.06698 3.13916 1.02834 -1.11806 0.95931 3.06970 3.13431 -1.07151 1.03888 1.05438 3.13174 -1.04105 -2.20362 -1.41722 2.00427 2.79067 -0.10287 0.68353 -0.77524 -2.86053 -0.38034 1.79877 0.00006 -3.13359 -1.13271 -0.00073 -3.12541 -0.00005 -3.13766 3.13372 -0.00389 0.00074 3.13954 3.13834 -0.00605 1.34832 -0.00144 3.12023 -1.79048 -3.14024 -0.01857 0.00139 3.12646 -3.12045 0.00462 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.002684 0.000752 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.102357e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 273 A 260 A 260 454 273 54 53 844.6326129653 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0237027281 0.000000 1.214212 0.000000 1.214113 2.056238 0.000000 1.632778 2.298447 2.298409 0.000000 2.482610 2.739486 2.741405 1.481528 0.000000 2.663680 3.074922 2.407451 2.112093 1.096375 0.000000 2.662780 2.404336 3.075525 2.113024 1.096409 1.784170 0.000000 2.578933 2.806395 3.584743 1.481145 2.411529 3.365891 2.649176 0.000000 2.816395 3.176107 3.882082 2.109972 3.364437 4.197888 3.646901 1.095429 0.000000 2.749640 2.476746 3.842454 2.109302 2.643707 3.642969 2.405637 1.096670 1.786241 0.000000 2.580690 3.586380 2.806630 1.482164 2.412203 2.647274 3.367297 2.421776 2.661572 3.372089 0.000000 2.828566 3.893420 3.187381 2.114096 3.367014 3.649702 4.202317 2.659439 2.427354 3.659450 1.095358 0.000000 2.745252 3.839056 2.470889 2.109537 2.649875 2.409770 3.647174 3.371365 3.655658 4.197780 1.096516 1.785064 0.000000 3.473298 3.752669 3.754810 2.124125 1.100331 1.797985 1.798357 2.651697 3.655489 3.004589 2.652653 3.654037 3.014722 0.000000 3.544162 4.410160 3.801055 2.125132 2.650997 3.004254 3.657405 2.664409 3.024603 3.665374 1.099932 1.791654 1.802648 2.413521 0.000000 3.543036 3.804363 4.409099 2.123909 2.656086 3.659653 3.015725 1.100110 1.793439 1.803122 2.657383 3.007593 3.662815 2.418669 2.424007 0.000000 5.413171 6.096273 6.154854 4.342083 5.430660 6.128640 6.078307 3.641149 3.049741 4.554032 3.758339 3.176649 4.715147 5.211968 3.437427 3.294934 0.000000 5.909908 6.708760 6.452599 4.652618 5.519099 6.088732 6.325495 4.246000 3.928743 5.253488 3.751446 3.372070 4.556205 5.115487 3.128625 3.696377 1.378252 0.000000 6.008343 6.986028 6.324653 4.921806 5.825477 6.166650 6.758494 4.901125 4.557466 5.981211 3.697483 3.210563 4.223563 5.533738 3.217238 4.541163 2.365105 1.402301 0.000000 5.649407 6.700096 5.918974 4.911204 6.037856 6.294895 6.941298 5.016009 4.467945 6.074636 3.684934 2.880155 4.097944 5.998069 3.618115 4.958287 2.720972 2.426540 1.396900 0.000000 5.151423 6.097969 5.625513 4.633831 5.963724 6.348390 6.716081 4.515122 3.724815 5.472616 3.727818 2.707547 4.317779 6.081281 3.913454 4.658883 2.364524 2.814297 2.427026 1.396273 0.000000 5.026854 5.768218 5.761988 4.344274 5.667194 6.275497 6.280487 3.789545 2.910158 4.660265 3.782446 2.892456 4.645347 5.710090 3.848584 3.842306 1.377317 2.453201 2.814338 2.426180 1.402269 0.000000 6.518781 7.234654 7.060906 5.101039 5.727450 6.338167 6.507511 4.623977 4.504956 5.562631 4.297020 4.153002 5.092234 5.127724 3.458818 3.848019 2.170331 1.093037 2.177308 3.422815 3.907276 3.440141 0.000000 6.678850 7.690923 6.851097 5.532894 6.242692 6.467230 7.241354 5.664816 5.463693 6.749984 4.209552 3.917150 4.547124 5.847077 3.594639 5.217502 3.363928 2.163394 1.093069 2.162823 3.416023 3.907387 2.507133 0.000000 6.091223 7.219886 6.166694 5.511613 6.587307 6.677952 7.538517 5.838147 5.328211 6.894236 4.184381 3.424306 4.331036 6.607533 4.213768 5.851905 3.812822 3.413901 2.157743 1.091852 2.156001 3.412782 4.323803 2.486483 0.000000 5.230441 6.181004 5.640626 5.050353 6.450033 6.751537 7.149658 5.043795 4.176223 5.914342 4.237546 3.150526 4.682210 6.726669 4.647855 5.383208 3.360696 3.906347 3.416722 2.163874 1.092180 2.159964 4.999342 4.317189 2.487296 0.000000 5.018903 5.598481 5.888328 4.575059 5.958773 6.632598 6.410821 3.842243 2.806292 4.515639 4.326612 3.436307 5.213922 6.121768 4.551308 4.080033 2.172848 3.442398 3.906986 3.419517 2.173007 1.092727 4.340493 5.000043 4.318351 2.496159 0.000000 2.269266 2.885941 2.887160 3.246140 4.552225 4.799949 4.797821 3.558843 2.999915 3.868376 3.564013 3.017153 3.864816 5.366009 4.558508 4.549366 5.083566 5.882175 5.852318 5.057505 4.144914 4.165616 6.756112 6.714474 5.441791 3.815815 3.869720 0.000000 C9H16BIN(2) 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 0 259.81847 AuxInfo=1/0/N:20,19,21,18,22,17;5,8,11,1,28,4/E:(2,3)(4,5);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;4.4,6.4/rA:28nB4HHN4CHHCHHCHHHHHC2C3C3C3C3C3HHHHHI/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s4;s11;s11;s5;s11;s8;;s17;s18;s19;s20;s17s21;s18;s19;s20;s21;s22;s1;/rC:-2.0317,1.1782,-.3469;-2.8334,1.6212,.4502;-2.2952,1.3632,-1.5175;-.614,1.935,-.0583;-.8696,3.3718,-.3139;-1.1967,3.4991,-1.3525;-1.6656,3.7207,.3546;-.1782,1.766,1.3471;.0056,.7033,1.5389;-.9763,2.1186,2.0115;.4557,1.4664,-.9709;.6545,.4061,-.7812;.1164,1.5873,-2.0066;.0487,3.9516,-.1373;1.3744,2.0467,-.7999;.7457,2.3368,1.5231;2.9374,-.1184,1.3647;3.7824,.5087,.4746;3.8358,-.025,-.8211;3.0581,-1.136,-1.1559;2.2189,-1.7288,-.2105;2.1487,-1.2141,1.092;4.3906,1.3731,.7532;4.4919,.4301,-1.5677;3.1042,-1.544,-2.1676;1.5983,-2.585,-.4838;1.4837,-1.6639,1.8334;-1.8665,-1.0593,-.0065; 0.7428413 0.3653658 0.2800962 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 273 273 273 273 273 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -729.481406633751 -729.481406634 1 0.7615 5.400379577895e+02 -3.317326855487e+03 1.203198580826e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572707966 LenY= 1572632996 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7615 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. Defaulting to unpruned grid for atomic number 53. 8394 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 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=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 84 IRICut= 1 DoRegI=T DoRafI=F 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.54D-14 1.15D-09 XBig12= 1.40D+02 3.07D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.54D-14 1.15D-09 XBig12= 1.25D+01 4.95D-01. 84 vectors produced by pass 2 Test12= 2.54D-14 1.15D-09 XBig12= 2.34D-01 6.46D-02. 84 vectors produced by pass 3 Test12= 2.54D-14 1.15D-09 XBig12= 2.90D-03 1.23D-02. 84 vectors produced by pass 4 Test12= 2.54D-14 1.15D-09 XBig12= 3.72D-05 1.12D-03. 84 vectors produced by pass 5 Test12= 2.54D-14 1.15D-09 XBig12= 3.09D-07 7.03D-05. 81 vectors produced by pass 6 Test12= 2.54D-14 1.15D-09 XBig12= 2.60D-09 7.31D-06. 32 vectors produced by pass 7 Test12= 2.54D-14 1.15D-09 XBig12= 2.16D-11 5.17D-07. 5 vectors produced by pass 8 Test12= 2.54D-14 1.15D-09 XBig12= 1.72D-13 3.31D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.15D-09 XBig12= 2.04D-15 4.38D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 625 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.481 14.368 147.723 -7.356 2.494 124.332 142.498 21.701 171.121 -9.616 3.767 156.985 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 B H H N C H H C H H C H H H H H C C C C C C H H H H H I 11 1 1 14 13 1 1 13 1 1 13 1 1 1 1 1 13 13 13 13 13 13 1 1 1 1 1 127 0.00000 0.00000 0.00001 0.00007 -0.00000 0.00000 0.00000 0.00120 0.00012 0.00008 -0.00006 -0.00002 -0.00003 0.00000 -0.00000 0.00015 0.51813 0.00728 0.05786 -0.01287 0.05786 0.00683 0.01027 0.00241 0.00121 0.00240 0.01040 0.00000 0.00547 0.00587 0.03554 0.02185 -0.00011 0.01205 0.00131 1.34414 0.53432 0.33618 -0.06973 -0.06767 -0.11423 0.00005 -0.00811 0.67147 582.47564 8.18029 65.04942 -14.46696 65.04397 7.67289 45.92297 10.77534 5.39402 10.70726 46.47787 0.00009 0.00195 0.00210 0.01268 0.00780 -0.00004 0.00430 0.00047 0.47962 0.19066 0.11996 -0.02488 -0.02415 -0.04076 0.00002 -0.00289 0.23960 207.84179 2.91893 23.21125 -5.16217 23.20931 2.73788 16.38646 3.84491 1.92472 3.82061 16.58446 0.00003 0.00182 0.00196 0.01186 0.00729 -0.00004 0.00402 0.00044 0.44836 0.17823 0.11214 -0.02326 -0.02257 -0.03810 0.00002 -0.00271 0.22398 194.29296 2.72865 21.69815 -4.82566 21.69633 2.55940 15.31825 3.59427 1.79925 3.57156 15.50335 0.00003 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 0.001249 0.001048 0.000631 0.001589 0.000380 0.000197 0.000463 0.004982 0.009104 0.002156 0.000382 0.001444 0.000045 -0.000094 -0.001264 0.001901 -0.452457 -0.027631 -0.020840 -0.021966 -0.022776 -0.038036 0.003510 -0.000803 -0.000894 -0.001483 0.002549 0.001652 -0.000728 -0.000493 -0.000488 -0.000890 0.000139 -0.000022 0.000088 -0.001465 -0.004151 -0.000599 -0.001188 -0.002975 -0.000790 0.000718 0.000045 0.002493 -0.279232 -0.035829 -0.020228 -0.005245 -0.011862 0.028483 0.001114 -0.003978 -0.000101 0.004155 0.008298 -0.000914 -0.000522 -0.000555 -0.000144 -0.000699 -0.000518 -0.000175 -0.000551 -0.003517 -0.004953 -0.001558 0.000807 0.001531 0.000745 -0.000624 0.001218 -0.004395 0.731689 0.063460 0.041068 0.027211 0.034638 0.009553 -0.004624 0.004782 0.000995 -0.002672 -0.010847 -0.000738 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 -0.000517 -0.000479 -0.000337 -0.001784 -0.001130 -0.000683 -0.000909 -0.004117 -0.002992 -0.002040 -0.001777 -0.001159 -0.000704 -0.001254 -0.002416 -0.006281 -0.093645 0.062748 -0.021850 0.035226 -0.019662 0.088404 0.014814 0.002751 0.001946 0.006387 0.017706 0.000474 0.000863 0.000354 0.000732 0.001895 0.000662 0.000580 0.000323 0.001200 0.001084 -0.000326 0.002794 0.005260 0.001550 0.000570 0.002492 0.000798 -0.026587 -0.074436 0.001653 -0.016832 0.009061 0.002146 -0.010094 -0.006849 -0.000975 0.002948 -0.001692 0.000823 -0.000188 -0.000093 -0.000194 -0.000841 -0.000604 -0.000494 -0.000261 -0.000494 -0.000232 0.000194 -0.001766 -0.001031 -0.000897 -0.000795 -0.003486 -0.000653 0.482939 -0.008431 0.020713 0.017826 0.030603 0.059883 -0.008658 -0.003584 0.000678 0.005068 -0.001310 0.000200 -0.4261 -0.4983 0.7551 -0.0172 0.839 0.5439 0.9045 -0.2188 0.366 -9.0E-4 -8.0E-4 0.0017 -0.151 -0.144 0.295 -0.054 -0.051 0.105 -0.051 -0.048 0.098 1 B 11 -0.3295 -0.6624 0.6727 0.0493 0.6995 0.7129 0.9429 -0.2681 0.1979 -6.0E-4 -6.0E-4 0.0013 -0.34 -0.332 0.672 -0.121 -0.118 0.24 -0.113 -0.111 0.224 2 H 1 -0.5362 -0.5483 0.6417 -0.128 0.8043 0.5803 0.8343 -0.229 0.5014 -6.0E-4 -6.0E-4 0.0012 -0.315 -0.307 0.621 -0.112 -0.109 0.222 -0.105 -0.102 0.207 3 H 1 0.5924 0.6437 -0.4845 -0.0859 0.6484 0.7564 0.8011 -0.4065 0.4394 -0.0019 -0.0016 0.0035 -0.073 -0.063 0.136 -0.026 -0.023 0.049 -0.024 -0.021 0.045 4 N 14 0.3986 0.7523 0.5245 -0.6029 -0.216 0.768 0.6911 -0.6224 0.3675 -9.0E-4 -9.0E-4 0.0017 -0.118 -0.117 0.235 -0.042 -0.042 0.084 -0.039 -0.039 0.078 5 C 13 0.6592 0.7516 -0.0253 -0.3496 0.336 0.8746 0.6658 -0.5677 0.4842 -6.0E-4 -6.0E-4 0.0012 -0.322 -0.318 0.641 -0.115 -0.114 0.229 -0.108 -0.106 0.214 6 H 1 0.6537 0.719 -0.236 -0.0123 0.3219 0.9467 0.7567 -0.6159 0.2193 -7.0E-4 -6.0E-4 0.0013 -0.348 -0.343 0.692 -0.124 -0.123 0.247 -0.116 -0.115 0.231 7 H 1 -0.2462 -0.2463 0.9374 0.377 0.8667 0.3267 0.8929 -0.4339 0.1206 -0.0037 -0.0034 0.0071 -0.497 -0.462 0.959 -0.177 -0.165 0.342 -0.166 -0.154 0.32 8 C 13 -0.0739 0.0123 0.9972 0.2102 0.9777 0.0035 0.9749 -0.2098 0.0748 -0.005 -0.0048 0.0098 -2.687 -2.558 5.245 -0.959 -0.913 1.872 -0.896 -0.853 1.75 9 H 1 0.4489 0.8747 -0.1828 0.1539 0.1258 0.98 0.8802 -0.4681 -0.0782 -0.0017 -0.0016 0.0033 -0.9 -0.845 1.745 -0.321 -0.302 0.623 -0.3 -0.282 0.582 10 H 1 0.6292 0.7666 -0.1281 -0.4597 0.5 0.7339 0.6267 -0.4029 0.667 -0.0024 -0.0021 0.0045 -0.316 -0.288 0.604 -0.113 -0.103 0.215 -0.105 -0.096 0.201 11 C 13 0.7172 0.1623 -0.6777 -0.0097 0.9747 0.2232 0.6968 -0.1536 0.7007 -0.0038 -0.0032 0.007 -2.021 -1.707 3.728 -0.721 -0.609 1.33 -0.674 -0.569 1.244 12 H 1 -0.3339 0.7273 0.5996 0.7375 0.5978 -0.3143 0.587 -0.3372 0.736 -0.0012 -0.0012 0.0024 -0.643 -0.633 1.277 -0.23 -0.226 0.456 -0.215 -0.211 0.426 13 H 1 0.7082 0.6458 0.2855 -0.4423 0.0906 0.8923 -0.5503 0.7581 -0.3498 -0.001 -0.001 0.002 -0.538 -0.527 1.065 -0.192 -0.188 0.38 -0.179 -0.176 0.355 14 H 1 0.6713 0.7166 0.1894 -0.5981 0.3727 0.7095 0.4378 -0.5895 0.6788 -0.0031 -0.0027 0.0059 -1.675 -1.448 3.123 -0.598 -0.517 1.114 -0.559 -0.483 1.042 15 H 1 -0.2591 -0.1432 0.9552 0.6772 0.6782 0.2854 -0.6887 0.7208 -0.0787 -0.0045 -0.0041 0.0086 -2.408 -2.162 4.57 -0.859 -0.772 1.631 -0.803 -0.721 1.524 16 H 1 0.6646 0.7031 -0.2528 0.7459 -0.6048 0.2789 -0.0432 0.374 0.9264 -0.5414 -0.3865 0.9279 -72.652 -51.861 124.514 -25.924 -18.505 44.43 -24.234 -17.299 41.533 17 C 13 0.7399 -0.6066 0.2908 0.4099 0.7494 0.5201 -0.5334 -0.2656 0.8031 -0.1083 -0.0074 0.1157 -14.537 -0.987 15.524 -5.187 -0.352 5.539 -4.849 -0.329 5.178 18 C 13 0.6602 0.7274 -0.1869 0.7471 -0.6106 0.2626 -0.0769 0.313 0.9466 -0.0454 -0.0024 0.0478 -6.09 -0.322 6.412 -2.173 -0.115 2.288 -2.031 -0.107 2.139 19 C 13 0.7459 -0.6054 0.2778 0.6646 0.7046 -0.2488 -0.0451 0.3702 0.9279 -0.0568 0.0217 0.0351 -7.625 2.91 4.716 -2.721 1.038 1.683 -2.544 0.971 1.573 20 C 13 0.6715 0.6657 -0.3254 0.7409 -0.5977 0.3062 -0.0093 0.4468 0.8946 -0.0467 -0.0032 0.0498 -6.261 -0.425 6.686 -2.234 -0.152 2.386 -2.088 -0.142 2.23 21 C 13 0.7422 -0.6036 0.2912 -0.4948 -0.2004 0.8456 0.452 0.7717 0.4474 -0.1091 -0.0059 0.115 -14.64 -0.791 15.431 -5.224 -0.282 5.506 -4.883 -0.264 5.147 22 C 13 0.7301 -0.647 0.22 0.1428 0.4593 0.8767 0.6683 0.6086 -0.4278 -0.0127 -0.0108 0.0235 -6.754 -5.765 12.519 -2.41 -2.057 4.467 -2.253 -1.923 4.176 23 H 1 0.7213 -0.6453 0.2518 0.4366 0.7057 0.558 -0.5377 -0.2925 0.7907 -0.0057 -0.0051 0.0108 -3.017 -2.726 5.743 -1.077 -0.973 2.049 -1.006 -0.909 1.916 24 H 1 0.744 -0.5998 0.2944 0.0796 0.5171 0.8522 0.6634 0.6107 -0.4325 -0.0028 0.0013 0.0015 -1.52 0.702 0.818 -0.542 0.25 0.292 -0.507 0.234 0.273 25 H 1 0.665 -0.6313 0.399 -0.5592 -0.0668 0.8264 0.495 0.7727 0.3974 -0.0058 -0.0051 0.0109 -3.083 -2.708 5.791 -1.1 -0.966 2.066 -1.028 -0.903 1.932 26 H 1 0.7459 -0.615 0.2559 -0.157 0.2111 0.9648 0.6473 0.7598 -0.0609 -0.0126 -0.0109 0.0235 -6.739 -5.793 12.532 -2.405 -2.067 4.472 -2.248 -1.932 4.18 27 H 1 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT3347.200S Tue Dec 3 10:25:27 2024 -14.54213 -10.35855 -10.34947 -10.34675 -10.33652 -10.32527 -10.32451 -10.32157 -10.32093 -10.31617 -6.90077 -6.85394 -4.91883 -4.91065 -4.90974 -1.95322 -1.95087 -1.95003 -1.94303 -1.94301 -1.08976 -0.97198 -0.85857 -0.85007 -0.84085 -0.83626 -0.74823 -0.73077 -0.71063 -0.69602 -0.64691 -0.62005 -0.60014 -0.59932 -0.55715 -0.54939 -0.52869 -0.52610 -0.52095 -0.51769 -0.49455 -0.48812 -0.48609 -0.48339 -0.46675 -0.45048 -0.43124 -0.39706 -0.35217 -0.35041 -0.34782 -0.33739 -0.29620 -0.28781 0.04075 0.04748 0.10370 0.12497 0.13962 0.15470 0.16339 0.16782 0.17626 0.17690 0.18569 0.19070 0.20237 0.20758 0.21766 0.22279 0.22533 0.23260 0.23779 0.25019 0.25420 0.26601 0.27461 0.28051 0.34237 0.34982 0.36272 0.37423 0.38399 0.38794 0.39657 0.43898 0.44485 0.46697 0.47197 0.47408 0.48663 0.49290 0.50018 0.51358 0.52558 0.52766 0.53352 0.53842 0.55927 0.57381 0.57604 0.58738 0.59234 0.60599 0.61275 0.63287 0.63863 0.64814 0.66221 0.67339 0.68095 0.68808 0.69438 0.70693 0.71239 0.72093 0.72362 0.72793 0.73804 0.74638 0.74870 0.75350 0.75532 0.76666 0.77862 0.77864 0.78366 0.79279 0.80043 0.80894 0.81480 0.82024 0.82930 0.84684 0.85340 0.87736 0.88395 0.89146 0.91856 0.93045 0.95486 0.96322 0.98507 1.00057 1.02670 1.10253 1.10719 1.14117 1.16453 1.17586 1.18875 1.20727 1.26658 1.27888 1.31038 1.31894 1.33333 1.33838 1.34750 1.36237 1.37607 1.44957 1.49225 1.50042 1.51248 1.51940 1.55396 1.58143 1.59968 1.60734 1.62691 1.63812 1.69834 1.70520 1.70886 1.73693 1.77484 1.78288 1.80172 1.81612 1.82561 1.83120 1.83920 1.84032 1.84702 1.85129 1.86489 1.86713 1.88899 1.89971 1.91873 1.92062 1.93182 1.93742 1.94152 1.95641 1.98420 1.98994 2.01830 2.03986 2.05405 2.05799 2.07095 2.08575 2.10325 2.11039 2.12339 2.14302 2.19108 2.22712 2.23798 2.24376 2.25906 2.26198 2.31268 2.33535 2.36110 2.36396 2.37730 2.38013 2.38816 2.39410 2.43676 2.46506 2.48120 2.48913 2.50803 2.59784 2.61345 2.65828 2.67130 2.69878 2.70551 2.71521 2.72287 2.74153 2.77653 2.78445 2.79400 2.80332 2.90083 2.91672 2.94149 2.94455 2.95240 2.95890 2.97439 3.05923 3.10111 3.13070 3.14313 3.19044 3.19887 3.20032 3.26786 3.66791 18.90044 18.99443 19.13836 56.74689 -14.54213 -10.35855 -10.34945 -10.34676 -10.32496 -10.32389 -10.32275 -10.32134 -10.32015 -10.31680 -6.90077 -6.85394 -4.91883 -4.91065 -4.90974 -1.95322 -1.95087 -1.95003 -1.94303 -1.94301 -1.08975 -0.96349 -0.85493 -0.84105 -0.83792 -0.83583 -0.74822 -0.73076 -0.70608 -0.68302 -0.64690 -0.61179 -0.60004 -0.59930 -0.54899 -0.54199 -0.52589 -0.52376 -0.52074 -0.51759 -0.49310 -0.48726 -0.48399 -0.47227 -0.46369 -0.44548 -0.43124 -0.39705 -0.35107 -0.34798 -0.34245 -0.29627 -0.28781 -0.02199 0.04002 0.05993 0.10390 0.12513 0.14055 0.15492 0.16380 0.16784 0.17635 0.17766 0.18606 0.19091 0.20391 0.20830 0.22122 0.22336 0.22766 0.23350 0.23791 0.25029 0.25420 0.26666 0.27463 0.28091 0.34692 0.35106 0.36479 0.37647 0.38835 0.39642 0.39901 0.44132 0.44542 0.46830 0.47235 0.47657 0.48797 0.49847 0.50288 0.51935 0.52689 0.52921 0.53483 0.53917 0.56331 0.57535 0.57652 0.58844 0.60389 0.60942 0.62918 0.64088 0.64475 0.64871 0.66504 0.67432 0.68156 0.69006 0.69593 0.70735 0.71358 0.72237 0.72483 0.72878 0.73808 0.74718 0.75049 0.75499 0.75640 0.76844 0.77889 0.78022 0.78587 0.79612 0.80179 0.80915 0.81774 0.82262 0.83054 0.84927 0.85521 0.88101 0.88642 0.89279 0.92033 0.93407 0.95689 0.96793 0.99011 1.00169 1.02692 1.10483 1.10750 1.14140 1.16562 1.17679 1.18890 1.20915 1.26859 1.27936 1.31165 1.32259 1.33450 1.34087 1.34848 1.36351 1.37847 1.45011 1.49271 1.50270 1.51332 1.54621 1.55429 1.58143 1.60010 1.60804 1.62732 1.63871 1.70173 1.70532 1.71761 1.74212 1.77852 1.78529 1.80780 1.81863 1.82988 1.83428 1.84044 1.84154 1.85009 1.85653 1.86932 1.87278 1.89964 1.90574 1.91886 1.92608 1.93207 1.93772 1.94526 1.95697 1.98492 2.00343 2.01854 2.04142 2.05547 2.05905 2.07102 2.08682 2.10744 2.11662 2.12804 2.14555 2.19127 2.23709 2.24035 2.24568 2.26053 2.26528 2.31382 2.34313 2.36128 2.36422 2.38537 2.39044 2.39265 2.40298 2.44326 2.46529 2.48122 2.48922 2.50810 2.60251 2.61346 2.66072 2.67143 2.69896 2.71131 2.71815 2.73069 2.74165 2.77670 2.78498 2.79516 2.80411 2.91953 2.92171 2.94167 2.94467 2.95262 2.96435 2.97465 3.05927 3.10952 3.13078 3.14316 3.19416 3.19947 3.20068 3.27673 3.67427 18.90044 18.99443 19.13836 56.74689 2-A. 1.82817866e+00 1.84583482e+00 -1.24442723e-01 1.32481125e+02 1.43681930e+01 1.47722668e+02 -7.35573249e+00 2.49440063e+00 1.24331513e+02 -2.2118 -0.0004 0.0002 0.0007 3.1167 6.3266 16.4043 32.9282 51.5474 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3351 32.9194 51.5414 65.3194 68.7241 87.6255 102.0663 158.1181 226.3738 254.7904 296.2184 309.5105 345.5219 408.5200 425.2668 435.0641 452.6620 470.7753 570.5993 599.8932 621.0376 686.8867 688.4176 736.9067 760.0260 836.9919 881.8838 916.8748 963.5868 983.6326 998.2375 1028.4169 1030.6555 1035.4296 1041.2918 1056.6945 1073.1362 1080.0096 1082.8822 1132.0973 1141.9317 1172.3363 1176.0491 1177.7674 1279.5974 1296.7391 1301.0115 1302.4788 1355.5291 1427.7186 1428.9881 1450.2111 1469.8646 1470.9691 1473.6431 1474.2036 1481.1328 1484.2822 1486.0760 1506.5830 1624.6950 1677.4870 2520.7296 2601.4376 3066.4391 3069.8120 3075.4407 3177.7326 3181.0592 3184.8615 3197.7433 3205.6736 3207.4693 3212.1030 3213.6415 3216.9297 3219.9176 3231.3885 4.3050 7.9624 3.2589 4.2542 3.0979 4.9174 2.4457 4.9265 1.0813 2.7611 1.0776 1.0923 2.0440 2.7822 2.4214 3.5497 2.1660 2.5691 3.8307 6.3888 6.9147 2.3792 3.5706 1.3695 1.3621 1.2547 3.0864 1.3298 1.2094 6.7124 1.3973 1.3541 1.9968 3.9487 1.6532 1.8619 1.2040 1.1937 1.4369 1.3201 1.3234 1.1171 1.1146 1.0928 1.9352 2.2937 1.3449 2.4515 5.4102 1.1603 1.1599 1.0426 1.0343 1.0855 1.8272 1.2926 1.0766 1.0724 2.2123 1.0520 5.5309 6.9974 1.0515 1.1261 1.0359 1.0361 1.0369 1.1044 1.1048 1.1054 1.0865 1.1079 1.0884 1.0954 1.1062 1.1070 1.0955 1.1001 0.0007 0.0051 0.0051 0.0107 0.0086 0.0222 0.0150 0.0726 0.0326 0.1056 0.0557 0.0617 0.1438 0.2736 0.2580 0.3959 0.2615 0.3355 0.7348 1.3546 1.5713 0.6614 0.9970 0.4382 0.4636 0.5179 1.4142 0.6587 0.6616 3.8264 0.8204 0.8438 1.2497 2.4943 1.0561 1.2249 0.8169 0.8204 0.9927 0.9968 1.0168 0.9046 0.9083 0.8931 1.8669 2.2725 1.3412 2.4503 5.8571 1.3935 1.3955 1.2919 1.3166 1.3838 2.3379 1.6551 1.3915 1.3920 2.8786 1.4069 8.6018 11.6013 3.9367 4.4900 5.7388 5.7528 5.7781 6.5705 6.5869 6.6064 6.5461 6.7081 6.5972 6.6587 6.7310 6.7494 6.6919 6.7679 0.7801 1.8560 1.5509 1.2292 1.1610 0.6019 0.4663 2.3037 0.0546 3.8156 0.8603 0.8029 2.7364 0.0105 0.8664 7.9844 0.3310 2.4792 13.1475 0.4363 1.3716 27.5320 32.5558 78.5716 0.0757 1.9576 76.9552 1.3949 0.9139 0.6650 0.4419 0.3725 5.2524 0.1698 13.4286 9.5102 0.2018 130.1714 34.5195 64.3292 7.0004 0.0169 0.0160 18.6602 1.3878 11.0505 0.0705 11.4385 0.6820 3.1435 2.1460 0.0266 0.9043 1.3976 12.1549 5.4501 41.7646 23.8731 15.5523 61.4200 0.4480 2.7063 141.4654 120.0332 11.3057 15.4188 21.4687 3.8577 5.9061 10.9064 0.9735 1.7797 0.2825 3.0663 1.0208 1.7970 5.2767 2.7661 -0.00 0.00 0.02 -0.01 -0.02 0.02 0.01 0.04 0.02 -0.01 -0.00 0.06 -0.01 0.01 0.11 0.01 0.04 0.10 -0.02 -0.02 0.10 -0.03 -0.04 0.07 -0.03 -0.05 0.03 -0.04 -0.06 0.06 0.01 0.03 0.06 0.01 0.03 0.04 0.02 0.06 0.06 -0.01 0.00 0.14 -0.00 0.03 0.09 -0.03 -0.05 0.10 0.14 0.15 -0.03 0.07 0.03 -0.17 -0.06 -0.11 -0.12 -0.12 -0.13 0.07 -0.05 -0.00 0.21 0.09 0.14 0.16 0.12 0.04 -0.32 -0.12 -0.20 -0.23 -0.23 -0.23 0.11 -0.09 -0.02 0.36 0.15 0.23 0.27 0.00 -0.01 -0.05 -0.00 -0.01 -0.02 -0.05 -0.06 -0.04 0.01 -0.04 -0.02 -0.06 0.10 0.01 -0.17 0.07 -0.01 -0.15 0.04 -0.02 -0.21 0.02 -0.04 -0.08 0.14 0.02 0.00 0.16 0.03 -0.12 0.08 -0.00 -0.01 0.16 0.03 0.07 0.18 0.05 -0.00 0.12 0.02 -0.21 0.15 -0.00 -0.06 0.24 0.04 -0.13 0.22 0.03 -0.18 -0.09 -0.01 -0.19 -0.09 -0.02 -0.19 -0.10 -0.02 -0.18 -0.11 -0.01 -0.18 -0.11 0.00 -0.18 -0.10 -0.00 -0.20 -0.09 -0.03 -0.20 -0.10 -0.02 -0.19 -0.12 -0.00 -0.17 -0.12 0.01 -0.17 -0.10 0.00 0.15 0.01 0.00 -0.00 0.02 0.13 0.11 -0.01 0.26 -0.16 0.09 0.18 0.05 -0.02 -0.02 0.07 -0.01 0.02 -0.01 0.01 0.04 0.12 -0.00 0.08 0.20 -0.04 -0.07 0.14 -0.06 -0.09 0.30 0.02 0.02 -0.06 -0.05 -0.14 -0.04 -0.04 -0.13 -0.19 -0.08 -0.10 0.09 -0.04 -0.04 -0.04 -0.04 -0.27 0.26 -0.11 -0.18 -0.02 -0.02 0.07 -0.13 0.07 0.03 -0.17 0.11 0.01 -0.10 0.06 0.03 0.00 -0.03 0.07 0.05 -0.07 0.09 -0.18 0.11 0.01 -0.25 0.18 -0.02 -0.14 0.09 0.02 0.05 -0.08 0.09 0.13 -0.14 0.12 0.01 0.00 -0.02 -0.01 -0.02 -0.04 -0.02 -0.01 -0.06 -0.01 -0.05 -0.05 -0.02 0.01 -0.05 -0.06 0.01 -0.03 -0.11 0.00 -0.02 -0.03 -0.01 0.01 0.00 -0.00 -0.06 0.07 0.01 -0.09 -0.01 -0.06 -0.04 -0.03 0.04 -0.07 -0.04 0.03 -0.11 -0.02 0.09 -0.07 -0.06 0.02 -0.07 -0.01 0.01 -0.03 -0.02 0.05 -0.06 0.21 -0.13 0.11 0.21 -0.14 0.10 -0.00 0.01 0.03 -0.19 0.16 -0.03 -0.18 0.16 -0.01 0.03 0.01 0.06 0.36 -0.27 0.14 -0.02 0.01 0.01 -0.36 0.27 -0.08 -0.32 0.28 -0.05 0.05 0.01 0.07 0.01 -0.01 0.01 -0.06 0.01 0.15 0.05 -0.04 0.29 -0.22 0.08 0.20 -0.03 0.01 0.01 -0.06 0.02 0.06 -0.15 0.04 0.09 -0.02 -0.01 0.13 0.12 -0.01 -0.04 0.08 -0.02 -0.06 0.21 0.04 0.05 -0.12 0.03 -0.12 -0.08 0.04 -0.15 -0.24 0.04 -0.08 -0.06 0.02 0.00 -0.11 0.05 -0.21 0.17 -0.06 -0.14 -0.06 0.07 -0.02 0.07 -0.05 0.02 0.15 -0.12 0.06 0.09 -0.07 0.04 -0.05 0.05 -0.01 -0.13 0.12 -0.04 0.11 -0.08 0.04 0.26 -0.21 0.10 0.15 -0.13 0.07 -0.10 0.09 -0.02 -0.24 0.21 -0.08 0.01 -0.01 -0.01 -0.12 0.02 0.05 -0.08 -0.02 0.11 -0.19 0.04 0.07 -0.12 0.06 -0.01 -0.19 0.05 -0.02 -0.23 0.03 -0.01 -0.19 0.01 0.01 -0.05 0.09 -0.03 0.03 0.10 -0.04 -0.04 0.03 0.00 -0.14 0.09 -0.05 -0.05 0.11 -0.01 -0.19 0.02 -0.04 -0.22 0.09 -0.05 -0.16 0.15 -0.11 -0.08 0.14 -0.07 0.15 -0.13 0.04 0.07 -0.05 0.01 0.05 -0.03 0.00 0.12 -0.08 0.02 0.20 -0.16 0.05 0.22 -0.18 0.06 0.01 -0.01 -0.00 -0.01 0.03 -0.02 0.11 -0.07 0.01 0.26 -0.20 0.06 0.29 -0.24 0.08 -0.01 0.03 -0.01 -0.05 0.02 0.16 0.04 -0.03 0.28 -0.17 0.09 0.20 -0.02 0.00 0.06 0.04 -0.02 -0.13 0.18 -0.13 -0.19 -0.04 0.06 -0.27 -0.03 0.16 0.08 -0.18 0.16 0.24 0.04 0.38 0.03 -0.03 -0.15 0.12 0.00 -0.10 0.32 -0.07 -0.36 0.10 0.03 -0.01 -0.07 -0.04 -0.08 -0.03 0.06 0.05 -0.02 0.03 -0.01 -0.00 0.03 -0.02 0.00 0.00 0.00 -0.01 -0.02 0.03 -0.02 -0.02 0.03 -0.02 0.00 0.01 -0.01 0.05 -0.04 0.01 0.00 0.00 -0.01 -0.05 0.04 -0.03 -0.04 0.04 -0.03 -0.00 0.01 -0.01 0.01 -0.01 -0.02 -0.16 0.01 -0.05 -0.16 0.02 -0.05 -0.15 0.01 -0.05 -0.12 -0.13 -0.02 0.05 -0.10 0.03 0.08 -0.02 0.03 0.09 -0.03 0.04 -0.17 -0.23 -0.01 -0.26 -0.25 -0.06 -0.16 -0.20 -0.02 -0.17 -0.23 -0.02 -0.26 -0.25 -0.04 -0.16 -0.18 -0.02 0.12 -0.21 0.06 -0.11 -0.32 -0.02 -0.13 -0.31 0.04 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 0.02 -0.01 0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 0.06 0.08 0.01 0.00 -0.00 -0.03 0.01 -0.02 -0.02 -0.00 0.01 -0.03 0.00 0.00 -0.02 -0.01 0.01 0.03 0.40 0.10 -0.09 -0.30 -0.12 -0.25 -0.01 -0.04 -0.02 -0.30 -0.08 0.03 0.11 0.23 -0.02 0.01 0.04 -0.02 0.18 0.10 0.11 -0.08 -0.16 -0.02 -0.12 0.06 0.44 -0.07 0.20 -0.17 0.16 -0.29 -0.08 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 0.00 0.00 -0.00 -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 0.11 -0.03 -0.06 0.07 -0.02 -0.05 0.06 -0.03 -0.04 0.12 -0.02 0.20 0.18 0.03 0.18 0.29 0.05 0.31 0.32 0.09 -0.11 0.04 -0.01 -0.34 0.00 0.01 -0.05 0.22 -0.04 -0.10 0.03 -0.04 -0.31 -0.03 -0.19 -0.04 0.25 -0.04 0.33 -0.02 0.01 0.01 -0.17 0.07 0.01 -0.15 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 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.02 0.01 0.02 -0.02 0.01 0.01 -0.05 0.01 0.02 -0.02 -0.05 -0.04 0.01 -0.13 0.11 -0.05 -0.08 -0.00 -0.01 0.01 -0.04 -0.01 0.01 -0.39 -0.07 0.12 0.20 0.05 0.26 0.01 0.00 0.01 -0.38 -0.05 0.13 0.19 0.39 0.02 0.01 0.00 0.02 0.07 0.03 0.08 -0.02 -0.08 0.02 0.04 -0.03 -0.33 -0.03 0.07 -0.03 0.24 -0.33 -0.12 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.03 0.03 -0.02 0.07 -0.05 0.01 0.05 0.00 -0.02 -0.00 -0.05 -0.03 -0.03 0.07 -0.05 -0.07 -0.16 -0.09 -0.13 0.02 0.00 -0.01 -0.17 -0.02 0.06 0.11 0.20 -0.00 0.03 0.01 0.01 -0.30 -0.12 -0.33 0.25 0.48 -0.01 -0.11 0.03 0.09 0.15 -0.31 0.38 0.13 -0.16 -0.08 -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 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.02 -0.02 0.01 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.04 0.02 0.14 0.16 -0.02 0.37 -0.32 0.10 0.22 0.01 -0.01 -0.05 0.03 -0.01 -0.10 -0.12 -0.09 -0.06 0.14 0.08 -0.01 -0.11 -0.13 -0.03 -0.24 -0.16 -0.11 -0.15 -0.13 -0.08 0.12 0.12 0.00 0.29 0.16 0.02 0.16 0.07 -0.02 0.08 -0.04 -0.29 0.01 0.28 0.05 -0.08 -0.23 0.12 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 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 -0.00 0.01 0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.01 0.01 -0.03 -0.01 -0.01 0.00 -0.00 -0.01 0.02 0.01 -0.00 -0.03 -0.02 -0.01 -0.00 -0.00 0.01 -0.01 0.02 -0.04 -0.02 0.02 0.02 0.00 -0.00 0.00 0.15 -0.12 0.06 -0.15 0.12 -0.06 0.00 -0.00 0.00 0.15 -0.12 0.06 -0.15 0.12 -0.06 0.34 -0.28 0.13 -0.34 0.27 -0.13 0.00 -0.00 0.00 0.33 -0.27 0.12 -0.35 0.28 -0.14 -0.00 0.00 -0.00 -0.14 0.08 -0.05 -0.13 0.06 -0.03 -0.12 0.05 -0.05 -0.08 0.07 -0.03 -0.03 0.09 -0.02 -0.02 0.10 -0.03 -0.03 0.11 -0.02 0.13 -0.08 -0.12 0.22 -0.10 -0.34 0.28 -0.21 0.12 0.04 -0.04 0.19 -0.00 -0.01 0.40 0.29 -0.20 0.09 -0.02 0.06 -0.01 0.02 -0.03 0.32 0.17 -0.10 -0.25 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.01 0.00 -0.00 0.00 -0.03 0.02 -0.01 0.02 -0.01 0.01 0.00 -0.00 0.00 -0.04 0.03 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.01 0.02 -0.01 -0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.02 -0.02 -0.01 0.00 0.01 -0.02 -0.01 0.00 0.01 -0.01 0.01 0.03 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.05 -0.02 0.04 -0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.25 -0.20 0.09 -0.09 0.07 -0.03 -0.09 0.07 -0.04 0.18 -0.15 0.07 -0.10 0.08 -0.04 -0.09 0.07 -0.03 -0.28 0.23 -0.11 -0.26 0.21 -0.10 0.36 -0.29 0.13 -0.27 0.22 -0.10 -0.27 0.22 -0.11 0.00 0.00 -0.00 -0.01 0.00 0.03 0.16 -0.03 0.22 -0.25 0.07 0.09 0.04 -0.02 -0.13 -0.04 0.02 0.16 -0.18 0.29 0.24 0.02 -0.22 0.36 -0.08 0.10 -0.11 -0.09 0.12 0.05 -0.14 0.18 -0.23 0.12 -0.11 -0.02 0.04 -0.10 0.12 0.24 -0.21 -0.07 -0.07 0.03 0.24 0.13 -0.14 0.03 -0.10 0.13 -0.08 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 0.01 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.02 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.20 0.13 0.04 0.17 0.08 0.03 0.17 0.08 0.04 0.09 0.13 0.01 -0.13 0.11 -0.05 -0.20 -0.03 -0.05 -0.21 -0.04 -0.06 -0.04 -0.11 0.02 -0.17 -0.17 -0.18 -0.11 -0.21 0.00 -0.03 -0.11 -0.02 -0.25 -0.14 0.10 -0.10 -0.19 -0.00 -0.25 0.31 -0.10 0.10 -0.29 -0.16 -0.02 -0.22 0.26 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 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 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.17 0.42 -0.10 -0.10 0.47 -0.06 -0.09 0.47 -0.11 0.06 -0.08 0.03 -0.05 -0.13 0.00 -0.09 -0.21 0.01 -0.09 -0.21 -0.01 0.02 0.02 0.09 0.04 0.05 0.21 -0.02 0.09 0.00 0.07 0.00 -0.07 0.15 0.00 -0.16 -0.01 0.08 -0.03 -0.13 0.00 -0.03 0.02 0.08 -0.08 -0.01 0.09 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 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.03 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 -0.00 0.00 -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 0.01 -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 0.10 0.11 -0.04 0.14 0.25 0.16 -0.17 -0.08 0.28 -0.10 -0.11 0.04 -0.15 -0.26 -0.15 0.17 0.08 -0.28 0.22 0.26 -0.04 -0.22 -0.20 0.16 0.16 0.16 -0.06 -0.21 -0.27 0.01 0.24 0.21 -0.12 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.17 0.41 -0.16 -0.16 0.07 -0.15 -0.17 0.03 0.01 -0.13 -0.34 0.16 0.14 -0.09 0.15 0.17 -0.05 -0.02 -0.14 -0.27 -0.04 0.05 0.26 0.01 -0.13 -0.34 0.03 0.14 0.22 0.04 -0.07 -0.30 -0.00 -0.00 0.00 -0.06 -0.04 -0.01 -0.05 -0.02 -0.01 -0.05 -0.03 -0.01 0.03 0.02 0.01 -0.00 0.02 -0.00 -0.02 0.00 -0.00 -0.02 0.00 -0.01 0.01 -0.00 0.03 -0.01 -0.01 0.02 -0.01 -0.01 0.01 0.02 -0.01 -0.02 -0.00 -0.02 -0.02 -0.00 -0.01 -0.01 -0.03 0.07 -0.02 0.05 -0.04 -0.05 0.01 -0.02 0.08 0.10 -0.09 0.04 -0.08 0.06 -0.03 0.13 -0.10 0.05 -0.10 0.09 -0.04 0.12 -0.10 0.05 -0.08 0.06 -0.03 -0.38 0.32 -0.14 0.04 -0.04 0.01 -0.42 0.34 -0.15 0.05 -0.04 0.02 -0.38 0.31 -0.15 0.00 0.00 -0.00 0.31 0.18 0.06 0.26 0.12 0.03 0.25 0.14 0.07 -0.15 -0.09 -0.03 0.01 -0.11 0.02 0.08 -0.00 0.01 0.08 0.00 0.03 -0.05 0.02 -0.15 0.05 0.05 -0.08 0.04 0.06 -0.06 -0.12 0.05 0.09 0.01 0.07 0.08 0.00 0.07 0.06 0.14 -0.35 0.08 -0.23 0.18 0.26 -0.06 0.09 -0.38 0.03 -0.03 0.01 -0.02 0.02 -0.01 0.04 -0.03 0.01 -0.03 0.03 -0.01 0.04 -0.03 0.01 -0.02 0.02 -0.01 -0.11 0.09 -0.04 0.02 -0.01 0.01 -0.13 0.10 -0.05 0.01 -0.01 0.01 -0.12 0.10 -0.05 -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 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.07 -0.06 0.03 -0.07 0.05 -0.03 -0.01 0.01 -0.00 -0.07 0.05 -0.03 -0.00 0.00 -0.00 -0.06 0.05 -0.02 0.23 -0.20 0.09 0.41 -0.34 0.16 0.33 -0.27 0.12 0.39 -0.33 0.14 0.22 -0.17 0.09 0.00 -0.00 -0.00 -0.05 0.02 0.17 -0.30 0.50 -0.35 0.41 -0.55 -0.02 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.01 0.02 0.01 -0.01 -0.02 0.00 -0.02 0.00 -0.04 -0.04 -0.00 -0.04 -0.03 0.00 -0.06 0.03 -0.01 -0.02 0.05 -0.00 -0.01 0.06 -0.01 -0.03 -0.01 0.00 0.04 0.01 0.02 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 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.01 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 0.06 -0.06 0.02 0.04 -0.04 0.02 -0.00 0.00 -0.00 -0.04 0.04 -0.02 -0.07 0.05 -0.02 -0.41 0.34 -0.15 -0.31 0.25 -0.11 0.02 -0.01 0.01 0.32 -0.27 0.12 0.41 -0.33 0.17 0.00 -0.00 0.00 -0.09 -0.04 -0.02 0.03 0.08 0.02 0.04 0.07 -0.02 0.18 0.12 0.03 0.08 -0.19 0.05 -0.03 -0.35 0.06 -0.01 -0.36 0.02 -0.02 0.05 -0.19 -0.18 0.01 -0.30 -0.15 -0.03 -0.31 -0.12 0.09 0.14 -0.30 0.06 0.16 -0.29 0.05 0.19 -0.08 0.10 -0.03 0.04 -0.09 -0.10 -0.02 -0.06 0.13 -0.00 -0.00 -0.00 -0.00 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 0.02 -0.01 0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.03 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 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.02 -0.01 0.07 -0.06 0.03 -0.02 0.02 -0.01 -0.07 0.06 -0.03 -0.02 0.02 -0.01 0.07 -0.06 0.03 -0.39 0.33 -0.15 0.14 -0.12 0.05 0.44 -0.35 0.16 0.11 -0.10 0.05 -0.40 0.31 -0.17 -0.00 0.00 -0.00 0.02 -0.01 -0.06 0.44 0.52 0.09 -0.45 -0.51 -0.02 0.02 -0.01 -0.05 0.00 -0.00 -0.01 -0.01 0.07 0.00 0.01 -0.07 0.02 0.02 -0.02 0.07 0.05 -0.01 0.12 0.02 0.02 0.04 -0.05 0.03 0.04 -0.10 0.03 0.07 -0.04 -0.01 0.03 -0.01 0.00 0.02 -0.01 -0.02 0.00 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 -0.01 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 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -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 -0.02 0.13 0.33 -0.10 -0.19 -0.09 0.16 0.14 -0.22 -0.01 0.12 0.29 -0.15 -0.25 -0.08 0.11 0.07 -0.19 -0.15 -0.12 -0.18 0.23 -0.04 -0.27 -0.01 0.12 0.29 -0.20 -0.16 -0.24 0.17 -0.02 -0.19 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 -0.01 -0.02 0.06 -0.04 0.03 -0.09 0.06 -0.02 0.01 -0.01 -0.01 0.08 -0.05 0.03 -0.06 0.05 -0.01 -0.31 0.26 -0.10 0.43 -0.34 0.19 -0.04 0.03 -0.03 -0.39 0.34 -0.13 0.30 -0.23 0.15 0.00 0.00 -0.00 0.00 0.01 0.00 -0.02 -0.04 0.00 -0.01 -0.04 -0.00 -0.01 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.00 0.00 0.01 -0.01 0.01 0.00 0.01 0.01 -0.01 -0.00 -0.04 0.01 -0.02 0.04 0.00 0.01 -0.01 -0.03 0.01 0.03 0.03 -0.03 -0.03 0.01 -0.04 0.01 0.02 -0.02 0.00 0.01 -0.02 0.02 -0.00 0.00 0.00 -0.02 0.02 -0.00 0.07 -0.04 0.02 -0.08 0.06 -0.05 0.06 -0.07 0.03 -0.03 0.02 -0.00 0.11 -0.09 0.08 -0.33 0.30 -0.13 0.47 -0.38 0.15 -0.41 0.32 -0.12 0.15 -0.10 0.09 -0.00 0.00 -0.00 -0.02 -0.04 0.00 0.07 0.20 -0.03 0.09 0.23 0.01 0.08 -0.14 0.03 0.00 0.17 -0.02 -0.09 0.03 -0.01 -0.08 0.01 -0.03 0.01 -0.06 -0.09 0.07 0.03 0.36 -0.11 0.16 -0.35 -0.05 -0.03 0.09 0.22 -0.04 -0.24 -0.23 0.21 0.18 -0.09 0.35 -0.07 -0.16 0.15 0.03 -0.11 0.14 -0.11 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.01 -0.01 0.01 -0.02 0.02 0.00 0.02 -0.01 0.01 -0.00 0.01 -0.01 0.02 -0.03 0.00 -0.07 0.05 -0.02 0.10 -0.07 0.04 -0.08 0.08 -0.03 0.03 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.05 -0.05 -0.01 0.04 0.03 0.00 -0.00 0.01 -0.03 0.00 -0.02 -0.01 -0.01 0.07 0.00 0.02 -0.06 0.03 0.02 0.00 0.02 -0.02 -0.01 0.01 -0.02 -0.01 -0.02 -0.02 0.01 -0.01 -0.04 0.02 0.06 0.07 -0.04 -0.04 0.00 -0.03 0.03 -0.02 0.00 0.05 0.01 -0.01 0.08 0.01 -0.05 -0.12 -0.08 -0.13 -0.09 -0.14 -0.13 0.14 -0.02 0.11 0.25 0.15 0.17 0.03 0.08 0.04 -0.15 0.04 -0.15 -0.37 -0.26 -0.26 -0.01 0.05 0.07 0.30 0.17 0.26 -0.20 0.05 -0.18 -0.34 -0.00 0.00 0.00 0.01 -0.00 -0.03 0.18 0.17 0.06 -0.20 -0.16 -0.01 -0.03 0.01 0.12 -0.02 0.01 0.08 0.12 -0.38 -0.01 -0.08 0.35 -0.17 -0.09 0.01 -0.09 0.09 0.04 -0.14 0.14 0.02 0.19 0.12 -0.03 -0.02 0.00 -0.08 -0.17 -0.24 0.04 0.10 0.03 -0.00 -0.15 0.21 -0.09 -0.29 -0.04 0.02 -0.38 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.00 0.01 0.02 0.01 0.01 0.00 0.01 0.01 -0.01 -0.00 -0.02 -0.02 -0.03 -0.01 0.00 0.01 0.00 0.03 0.00 0.03 -0.01 0.02 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.02 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 0.01 -0.00 0.00 0.00 0.01 -0.01 0.02 0.01 -0.05 -0.13 -0.11 -0.12 0.03 0.02 0.04 0.02 0.00 -0.01 -0.02 -0.03 -0.01 0.04 0.11 0.11 -0.05 -0.28 -0.14 0.45 0.13 0.28 0.26 -0.01 -0.00 -0.03 -0.12 -0.04 0.37 0.22 0.45 0.24 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 0.01 0.07 0.13 -0.36 -0.02 -0.08 0.33 -0.17 0.04 -0.06 -0.02 0.02 0.01 0.38 -0.12 0.15 -0.33 -0.02 0.05 -0.05 -0.21 0.08 0.31 0.27 -0.22 -0.18 0.05 -0.02 -0.17 0.06 -0.13 0.12 -0.10 0.15 0.05 -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 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.05 0.00 -0.00 -0.01 -0.03 -0.02 0.00 -0.00 -0.00 0.03 -0.01 -0.01 -0.02 -0.00 0.00 -0.00 -0.02 -0.10 0.01 0.19 0.55 -0.12 0.13 0.56 0.06 -0.01 -0.00 -0.00 -0.05 -0.01 -0.01 0.08 0.14 -0.03 0.05 0.19 0.01 0.01 0.02 0.01 -0.05 -0.01 -0.07 -0.02 -0.05 0.01 0.01 0.02 -0.01 -0.09 0.01 0.06 0.01 -0.07 -0.02 0.09 -0.25 0.05 0.09 -0.09 -0.06 0.04 -0.06 0.12 0.00 0.01 0.00 -0.01 -0.02 -0.03 -0.01 -0.00 0.02 0.01 0.01 -0.01 -0.01 -0.02 -0.02 -0.01 -0.00 0.03 0.05 -0.02 -0.16 0.01 0.05 0.08 0.10 0.10 -0.04 0.02 -0.01 -0.11 0.02 0.10 0.13 0.00 -0.00 0.00 -0.01 -0.04 0.00 0.08 0.22 -0.05 0.06 0.23 0.03 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 0.02 0.10 -0.01 0.03 0.04 0.02 -0.00 0.01 0.00 -0.02 -0.00 -0.05 0.00 -0.03 0.03 0.01 0.01 0.00 -0.02 -0.00 -0.00 -0.03 -0.01 0.01 0.03 -0.10 0.04 0.04 -0.03 -0.04 0.02 -0.04 0.04 -0.01 -0.01 0.01 0.02 0.06 0.08 0.03 0.00 -0.07 -0.04 -0.04 0.02 0.03 0.05 0.05 0.03 -0.01 -0.09 -0.13 0.06 0.45 -0.04 -0.17 -0.26 -0.29 -0.31 0.11 -0.06 0.06 0.26 -0.07 -0.28 -0.36 0.00 -0.00 0.00 0.02 -0.06 0.02 -0.01 0.25 -0.17 -0.06 0.30 0.08 -0.03 0.05 -0.02 0.11 -0.00 0.02 -0.16 -0.29 0.07 -0.11 -0.34 -0.06 -0.06 -0.01 0.04 0.15 0.02 0.01 0.15 0.04 0.26 -0.03 -0.01 -0.05 0.08 0.03 0.08 0.23 -0.04 -0.14 -0.15 0.43 -0.09 -0.11 0.05 0.17 -0.02 0.01 -0.26 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -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 -0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.03 0.13 0.12 0.02 -0.16 -0.08 -0.00 -0.02 0.01 0.05 -0.01 0.01 0.05 0.06 -0.21 0.01 -0.06 0.15 -0.08 0.05 0.08 -0.03 -0.25 -0.02 -0.28 -0.14 -0.16 -0.13 -0.04 -0.09 -0.04 0.37 -0.03 -0.11 0.23 0.13 -0.10 0.01 0.02 -0.08 -0.29 0.22 0.27 0.10 -0.12 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 -0.01 -0.01 -0.01 -0.01 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 -0.00 0.01 -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 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -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 0.02 0.01 -0.02 0.03 0.05 0.03 -0.03 -0.04 0.01 -0.00 0.00 0.01 0.00 -0.01 -0.03 0.17 0.02 -0.39 0.21 0.47 0.45 -0.35 -0.38 0.13 -0.02 0.00 0.05 -0.05 -0.14 -0.15 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.05 0.01 -0.07 -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 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.01 0.00 -0.02 0.00 -0.01 -0.03 0.00 0.01 0.01 0.03 0.03 -0.01 -0.04 -0.01 0.06 -0.01 -0.02 -0.02 0.07 -0.01 -0.19 0.02 0.05 0.05 0.33 0.36 -0.14 -0.26 -0.04 0.64 -0.12 -0.31 -0.29 0.00 -0.00 -0.00 -0.08 0.00 -0.02 0.45 -0.01 0.51 0.64 -0.10 -0.19 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.01 -0.01 -0.02 0.00 0.01 0.04 0.01 -0.02 0.06 -0.00 0.11 -0.02 -0.00 -0.02 0.03 0.02 0.03 0.11 -0.02 -0.06 -0.02 0.06 -0.01 -0.04 0.01 0.05 -0.00 -0.01 -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 0.01 -0.00 -0.03 0.01 0.01 0.01 0.03 0.04 -0.01 -0.03 -0.00 0.08 -0.02 -0.04 -0.04 0.00 0.00 -0.00 -0.01 -0.02 -0.00 -0.03 0.01 -0.03 -0.04 0.02 0.01 0.11 0.17 0.01 -0.08 -0.07 -0.01 0.18 0.18 -0.06 0.13 0.20 0.10 -0.05 -0.09 0.00 0.25 0.00 0.23 0.14 0.26 0.04 -0.05 -0.10 -0.01 0.33 -0.03 -0.07 0.16 0.26 -0.03 0.08 -0.33 0.06 -0.26 0.22 0.13 -0.14 0.15 -0.28 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 0.01 -0.01 -0.01 0.04 0.00 0.01 0.01 0.01 0.01 -0.00 0.01 -0.00 -0.02 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 -0.01 0.02 -0.00 -0.14 -0.09 -0.08 -0.15 -0.06 0.02 0.19 -0.15 0.05 -0.05 0.06 -0.01 0.12 0.09 -0.06 0.05 0.16 0.06 -0.11 0.07 -0.01 0.16 0.06 -0.31 0.10 -0.14 0.35 -0.10 0.06 -0.05 -0.02 0.14 0.29 0.23 -0.20 -0.18 0.04 -0.08 -0.01 -0.03 -0.15 0.31 0.14 -0.25 -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 0.01 0.00 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.01 0.02 0.02 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 -0.01 0.01 0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.01 -0.00 -0.01 0.01 0.02 0.00 -0.02 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 0.01 -0.01 0.01 0.07 0.07 -0.03 0.01 -0.02 -0.08 -0.02 -0.02 0.02 -0.04 -0.04 0.01 -0.02 -0.03 -0.01 0.00 0.04 0.07 -0.23 -0.05 0.52 0.08 0.23 0.27 0.13 0.14 -0.05 0.11 -0.02 -0.36 -0.18 -0.41 -0.36 0.00 0.00 0.00 0.01 -0.00 -0.04 0.12 0.09 0.04 -0.15 -0.09 -0.01 -0.06 0.02 0.27 0.03 -0.01 -0.13 -0.23 0.36 -0.00 0.19 -0.30 0.22 0.01 -0.04 -0.10 -0.09 -0.01 0.14 -0.04 0.08 -0.23 0.02 0.02 -0.11 0.01 0.07 0.20 0.19 -0.15 -0.17 -0.10 0.04 0.38 0.08 -0.15 0.15 -0.12 0.15 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 0.01 0.00 -0.03 -0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.02 0.01 0.03 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -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 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.02 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 0.01 -0.02 0.18 0.19 -0.06 -0.09 -0.00 0.23 -0.09 -0.20 -0.20 0.14 0.15 -0.05 -0.11 -0.01 0.27 -0.07 -0.16 -0.17 0.05 0.01 -0.10 0.16 0.36 0.36 -0.01 0.00 -0.00 0.20 0.01 -0.50 0.04 0.08 0.07 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 -0.02 0.00 0.02 -0.09 0.02 -0.01 0.45 0.09 0.06 0.42 -0.19 0.01 -0.00 0.04 -0.06 -0.06 -0.21 -0.12 0.04 -0.14 0.03 -0.01 -0.03 -0.18 -0.01 0.19 -0.19 0.08 0.06 -0.26 0.41 -0.13 -0.11 0.14 0.17 0.00 0.08 -0.21 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -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 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.02 -0.04 -0.00 0.01 0.01 0.01 -0.03 0.01 -0.08 0.13 0.12 0.39 0.21 -0.12 0.28 0.06 -0.03 -0.05 -0.30 -0.03 0.29 -0.32 0.16 0.10 0.00 -0.01 0.04 -0.18 0.24 0.27 0.02 -0.19 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 0.01 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 0.01 -0.01 -0.03 -0.18 -0.18 0.01 0.15 0.20 0.04 -0.01 0.03 0.02 0.23 0.08 0.13 -0.26 -0.17 -0.18 0.00 -0.02 0.02 -0.22 -0.06 0.02 0.28 0.14 -0.05 -0.10 0.05 0.37 -0.08 0.22 -0.33 0.25 -0.34 -0.18 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -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 0.01 -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 -0.01 -0.00 0.00 -0.01 0.02 -0.00 -0.01 -0.26 -0.10 0.07 -0.01 0.16 -0.12 -0.03 -0.02 0.01 0.40 0.00 -0.29 0.08 0.46 -0.13 0.01 0.02 0.01 -0.03 -0.04 -0.27 -0.12 -0.32 0.01 -0.00 -0.06 0.25 -0.04 0.02 0.23 -0.01 -0.11 0.28 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -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 0.01 0.01 0.00 0.01 -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 -0.00 -0.00 0.01 0.01 -0.01 -0.01 0.00 -0.00 0.01 0.03 0.03 0.01 -0.34 0.09 0.13 -0.33 -0.13 -0.33 -0.00 -0.00 0.03 0.12 -0.01 -0.11 -0.11 0.08 -0.15 -0.00 -0.02 -0.03 0.13 0.08 0.40 -0.10 0.37 0.06 0.23 -0.31 -0.04 0.07 -0.11 -0.04 0.06 -0.07 -0.08 0.02 0.02 -0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.02 0.02 0.02 -0.01 -0.00 -0.01 -0.02 -0.01 -0.01 0.01 -0.02 -0.01 0.02 -0.03 -0.04 -0.02 -0.08 -0.08 0.03 -0.04 -0.02 0.07 -0.01 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.02 -0.03 0.01 -0.15 0.21 0.09 -0.14 0.07 -0.22 -0.01 0.01 -0.02 0.14 0.07 0.18 -0.02 -0.08 0.01 -0.03 0.00 0.01 0.24 0.06 0.03 0.03 0.07 -0.00 0.02 -0.01 -0.08 0.12 -0.20 -0.07 0.08 -0.18 0.07 -0.09 -0.09 0.04 0.04 0.06 0.02 0.02 -0.01 -0.09 -0.10 -0.11 0.04 0.02 0.06 0.08 0.04 0.02 -0.06 0.08 0.07 -0.06 0.14 0.23 0.13 0.38 0.40 -0.14 0.16 0.08 -0.23 0.08 0.11 0.02 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.02 -0.02 -0.02 -0.02 0.01 -0.02 0.01 0.00 0.02 -0.07 0.02 -0.06 0.33 0.09 -0.04 0.20 -0.20 -0.02 0.01 -0.06 0.17 0.12 0.33 0.09 -0.11 0.14 -0.05 0.02 0.04 0.31 0.05 -0.19 0.17 -0.10 -0.05 -0.11 0.19 -0.14 0.18 -0.27 -0.16 0.07 -0.22 0.26 0.04 0.04 -0.02 -0.02 -0.03 0.00 -0.01 0.01 0.04 0.04 0.04 -0.02 -0.01 -0.03 -0.03 -0.01 -0.00 0.03 -0.02 -0.03 -0.00 -0.06 -0.11 -0.07 -0.15 -0.16 0.05 -0.05 -0.04 0.07 -0.04 -0.06 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 0.02 0.02 -0.00 -0.01 -0.02 0.04 0.01 -0.02 0.00 0.01 0.26 0.04 -0.07 0.00 -0.22 0.14 -0.01 0.02 0.03 0.25 0.08 0.13 -0.32 -0.14 -0.27 0.02 0.01 -0.02 0.11 0.00 -0.12 -0.29 -0.20 0.06 0.04 -0.02 -0.23 0.02 -0.09 0.34 0.26 -0.33 -0.23 0.00 0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.03 -0.00 0.01 0.02 -0.02 -0.02 0.01 -0.01 -0.00 0.03 0.00 0.02 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.02 0.01 -0.01 0.00 0.01 -0.05 0.00 -0.01 -0.02 -0.17 -0.30 0.00 0.19 0.27 0.06 0.02 0.01 0.01 -0.19 -0.02 0.09 -0.03 -0.18 0.06 -0.02 0.01 -0.02 0.37 0.10 0.10 -0.32 0.05 0.09 -0.11 0.04 0.43 0.14 -0.32 0.25 -0.00 0.08 -0.13 0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.01 0.01 -0.00 -0.04 -0.01 -0.03 -0.03 -0.01 -0.01 -0.00 0.01 -0.01 -0.03 -0.01 -0.03 -0.03 -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 -0.00 0.01 0.00 0.03 0.04 -0.00 -0.06 -0.09 -0.01 -0.00 -0.00 0.01 0.07 0.00 -0.04 -0.05 0.03 -0.07 0.01 -0.00 -0.01 -0.10 -0.02 -0.01 -0.01 -0.03 -0.00 0.05 -0.05 -0.09 -0.05 0.08 0.02 0.03 -0.05 -0.03 0.00 -0.05 -0.11 -0.09 -0.04 0.15 0.07 0.09 0.01 -0.00 -0.03 -0.07 -0.07 -0.05 0.07 0.08 0.14 0.08 0.15 -0.03 -0.45 -0.07 -0.24 -0.33 0.02 -0.02 -0.10 0.12 -0.04 -0.42 -0.09 -0.29 -0.35 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.04 -0.02 -0.01 -0.02 -0.00 -0.01 0.33 -0.10 -0.12 0.22 -0.04 0.30 -0.01 -0.01 0.01 0.28 0.01 -0.20 0.05 0.32 -0.10 -0.01 -0.01 -0.01 0.17 0.09 0.32 0.00 0.35 0.03 -0.14 0.22 -0.06 0.13 -0.17 -0.18 0.00 -0.10 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 -0.01 0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 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 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.04 0.10 0.04 -0.06 -0.24 0.06 0.20 0.27 0.01 -0.07 -0.17 -0.09 0.04 0.33 -0.02 -0.13 -0.22 -0.13 -0.09 0.15 -0.18 -0.35 -0.27 0.01 -0.08 -0.21 0.21 0.06 -0.42 0.11 0.17 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 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.26 0.27 -0.10 -0.16 -0.12 0.16 0.14 0.19 0.03 -0.26 -0.27 0.10 0.15 0.12 -0.14 -0.15 -0.21 -0.05 -0.00 -0.12 -0.25 0.04 -0.06 -0.24 0.27 0.29 -0.10 0.02 0.13 0.22 -0.04 0.09 0.26 0.00 -0.00 -0.00 -0.06 0.03 -0.02 0.47 -0.24 -0.47 0.15 -0.09 0.68 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 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 0.03 -0.01 -0.10 -0.47 0.25 0.46 0.16 -0.10 0.68 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 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 -0.00 0.00 0.00 0.00 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 0.00 -0.13 0.04 -0.41 -0.32 0.13 0.26 0.01 0.00 0.02 -0.03 0.16 -0.03 0.14 -0.06 -0.12 0.00 0.00 -0.00 -0.01 0.05 -0.01 0.02 -0.01 0.06 0.57 0.35 0.11 -0.07 -0.05 -0.01 -0.24 -0.15 -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 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.04 0.02 -0.13 -0.10 0.04 0.08 -0.02 -0.01 -0.04 0.06 -0.36 0.06 -0.31 0.13 0.25 0.02 0.00 -0.01 -0.03 0.19 -0.04 0.08 -0.02 0.22 0.18 0.11 0.03 -0.27 -0.17 -0.06 0.53 0.33 0.09 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.04 0.01 -0.12 -0.09 0.04 0.08 -0.01 -0.00 -0.02 0.03 -0.16 0.03 -0.14 0.06 0.11 -0.04 -0.00 0.02 0.07 -0.38 0.07 -0.15 0.05 -0.43 0.17 0.11 0.03 0.54 0.34 0.11 0.24 0.15 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 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.09 -0.01 -0.02 0.14 -0.06 0.50 0.37 -0.17 -0.33 0.01 0.00 -0.00 0.01 -0.04 0.01 -0.07 0.03 0.06 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 -0.05 0.54 0.33 0.11 -0.03 -0.02 -0.01 -0.07 -0.05 -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 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.03 -0.01 0.08 0.03 -0.02 -0.03 -0.08 -0.04 0.03 -0.07 0.35 -0.06 0.47 -0.22 -0.39 0.01 0.01 0.01 0.01 -0.05 0.01 -0.03 0.01 -0.10 0.07 0.04 0.01 -0.09 -0.06 -0.02 0.53 0.33 0.09 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -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 -0.01 -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 -0.00 0.00 0.01 -0.00 0.03 0.05 -0.02 -0.04 -0.01 -0.01 0.01 -0.01 0.06 -0.01 0.08 -0.03 -0.06 -0.06 -0.05 -0.06 -0.07 0.31 -0.07 0.21 -0.08 0.62 0.04 0.03 0.01 0.53 0.35 0.10 0.08 0.05 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 -0.01 -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 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.04 -0.01 0.04 0.03 -0.04 -0.00 0.01 0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.35 0.49 0.15 -0.42 -0.30 0.48 0.01 -0.10 -0.26 0.07 0.10 0.03 -0.05 -0.03 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 0.03 -0.01 -0.09 0.21 -0.08 0.66 -0.51 0.22 0.43 0.00 0.00 -0.00 0.01 -0.04 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.03 -0.00 0.00 -0.00 0.01 0.00 -0.00 -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 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -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 0.01 -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 0.01 -0.00 -0.01 -0.00 0.01 0.00 0.01 -0.07 0.01 0.04 -0.02 -0.03 0.00 -0.00 0.00 -0.01 0.03 -0.01 -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 0.02 0.03 0.01 0.00 0.00 -0.01 -0.00 0.01 0.02 -0.02 -0.03 -0.01 0.04 0.03 -0.04 -0.22 -0.31 -0.10 -0.04 -0.03 0.05 0.01 -0.11 -0.27 0.25 0.35 0.11 -0.45 -0.31 0.50 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 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 -0.01 -0.01 0.02 0.00 0.03 -0.19 0.03 0.10 -0.04 -0.08 0.00 -0.00 0.00 -0.01 0.05 -0.01 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.03 -0.04 -0.02 -0.02 -0.02 0.03 0.00 -0.01 -0.03 -0.00 -0.00 0.00 0.02 0.02 -0.03 0.34 0.49 0.16 0.28 0.19 -0.32 -0.02 0.13 0.34 0.03 0.05 0.01 -0.27 -0.19 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 0.01 -0.00 0.02 -0.02 0.01 0.02 0.03 -0.08 -0.01 -0.12 0.73 -0.13 -0.37 0.16 0.30 -0.01 0.02 -0.02 0.05 -0.25 0.05 0.05 -0.02 0.16 -0.00 -0.00 -0.00 -0.03 -0.02 -0.01 0.08 0.04 0.01 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.01 0.07 0.10 0.03 0.08 0.05 -0.09 -0.00 0.02 0.04 0.05 0.07 0.02 -0.10 -0.07 0.12 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 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 -0.01 -0.00 0.00 0.00 0.01 -0.03 -0.01 -0.04 0.25 -0.05 -0.13 0.06 0.10 0.02 -0.07 0.05 -0.14 0.77 -0.14 -0.16 0.05 -0.47 -0.01 -0.00 -0.00 0.10 0.06 0.02 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 -0.00 0.00 0.02 0.03 0.01 0.03 0.02 -0.03 0.00 -0.01 -0.03 0.03 0.04 0.01 0.02 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 -0.01 -0.00 -0.01 0.05 -0.01 -0.02 0.01 0.02 0.00 -0.01 0.00 -0.01 0.05 -0.01 -0.01 0.00 -0.03 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 0.03 0.02 -0.03 -0.00 -0.02 -0.04 0.03 0.04 0.01 0.02 0.01 -0.03 -0.11 -0.16 -0.05 -0.27 -0.19 0.31 -0.02 0.21 0.50 -0.30 -0.42 -0.14 -0.24 -0.16 0.27 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -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 0.01 0.00 0.01 0.01 -0.01 0.00 -0.02 -0.05 -0.04 -0.05 -0.01 -0.01 -0.01 0.02 -0.05 -0.07 -0.02 -0.14 -0.10 0.16 -0.03 0.23 0.59 0.39 0.54 0.17 0.14 0.10 -0.16 -0.00 0.00 0.00 5 1 1 7 6 1 1 6 1 1 6 1 1 1 1 1 6 6 6 6 6 6 1 1 1 1 1 53 298.150 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 5 1 1 7 6 1 1 6 1 1 6 1 1 1 1 1 6 6 6 6 6 6 1 1 1 1 1 53 11.00931 1.00783 1.00783 14.00307 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 126.90040 276.03798 2429.51106 4939.54561 6443.28970 0.99743 -0.07113 -0.00828 0.07115 0.99746 0.00185 0.00813 -0.00244 0.99996 asymmetric 1 0.03565 0.01753 0.01344 0.74284 0.36537 0.28010 623581.1 23.50 47.36 74.16 93.98 98.88 126.07 146.85 227.50 325.70 366.59 426.19 445.32 497.13 587.77 611.86 625.96 651.28 677.34 820.97 863.11 893.53 988.28 990.48 1060.24 1093.51 1204.24 1268.83 1319.18 1386.39 1415.23 1436.24 1479.66 1482.88 1489.75 1498.19 1520.35 1544.00 1553.89 1558.03 1628.84 1642.99 1686.73 1692.07 1694.54 1841.06 1865.72 1871.87 1873.98 1950.30 2054.17 2056.00 2086.53 2114.81 2116.40 2120.24 2121.05 2131.02 2135.55 2138.13 2167.64 2337.57 2413.53 3626.77 3742.89 4411.92 4416.77 4424.87 4572.05 4576.83 4582.31 4600.84 4612.25 4614.83 4621.50 4623.71 4628.44 4632.74 4649.25 0.237509 0.251909 0.252853 0.191731 -729.243897 -729.229498 -729.228554 -729.289676 158.075 51.626 128.642 0.000 0.000 1.377 0.889 2.981 42.745 0.889 2.981 32.714 156.298 45.665 51.807 1 0.593 1.986 7.036 2 0.594 1.983 5.645 3 0.596 1.977 4.757 4 0.597 1.971 4.290 5 0.598 1.969 4.190 6 0.601 1.958 3.712 7 0.604 1.948 3.414 8 0.621 1.894 2.572 9 0.650 1.801 1.908 10 0.665 1.755 1.697 11 0.690 1.681 1.438 12 0.699 1.656 1.365 13 0.724 1.584 1.187 14 0.773 1.452 0.932 15 0.787 1.415 0.874 16 0.796 1.394 0.842 17 0.811 1.355 0.788 18 0.828 1.315 0.735 19 0.927 1.095 0.503 20 0.958 1.032 0.450 0.645805e-88 -88.189898 -203.064745 0.113969e+22 21.056785 48.485040 0.100426e+07 6.001846 13.819761 0.200000e+01 0.301030 0.693147 0.180263e+09 8.255907 19.009929 0.314777e+07 6.498002 14.962203 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6468 4.6916 -0.3163 6.6109 -106.7818 -83.7245 -94.1472 -0.0381 -5.6146 0.9144 -11.8972 11.1600 0.7373 -0.0381 -5.6146 0.9144 -56.7613 -17.0437 -5.0364 -29.9624 3.9086 -14.4488 -24.4670 -13.7034 -0.5378 2.1702 -3045.9784 -1339.1769 -491.1089 219.8134 -83.3087 95.5790 2.2565 -42.0589 5.0229 -748.7746 -578.2891 -313.3005 20.7844 -10.0138 27.0160 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -729.4814066 0.761483 0. 0.75007 2.793E-9 2.836E-6 0.2375095 0.2519086 -729.229498 -729.2285538 -729.289676 -8.6495983,8.2539085,0.3956898,-0.1489429,-4.3946294,0.8337271 C01 [X(C9H16B1I1N1)] 1.8059983 1.8713903 -0.0331373 0.5861691 0.1996078 0.0441575 0.1372113 1.2282203 -0.0375779 0.0624648 -0.0309543 0.3518465 -0.2096488 0.0405809 0.0449187 0.0991599 -0.3113729 -0.074645 0.1160716 -0.0868072 -0.1691805 -0.1253805 -0.0252276 -0.0001492 0.0164026 -0.2735115 0.1111048 -0.0859578 0.1018849 -0.2848345 -0.6817446 -0.1041329 -0.0386352 -0.0727281 -0.6969533 -0.0109384 -0.0502702 -0.0166797 -0.4751571 0.1260402 -0.1461056 0.0282022 -0.0074608 0.4144002 -0.0263638 0.023314 -0.0809611 0.0861035 0.0887916 0.0246825 -0.0237135 0.0063669 0.0677551 -0.0304396 -0.034182 0.0366205 -0.0290531 0.0266295 0.0560392 0.054616 0.0077164 0.0644135 0.0189882 0.0700816 -0.0268386 0.0314279 0.0946527 0.0261089 0.0357941 -0.0045073 -0.0064838 -0.0309894 0.122853 0.0033342 0.3202831 0.15446 0.0197146 -0.0151762 0.0410131 0.013206 0.0399454 0.0067741 0.0094776 0.052069 -0.0069427 0.0644007 0.0762422 0.0510861 0.0761084 -0.0374467 0.0061734 0.0041874 0.0275444 0.2411181 -0.0242579 -0.097066 -0.0691184 -0.0102607 0.0773045 -0.1759352 0.059885 0.1954513 0.1663211 -0.0035605 0.0351167 0.0005805 0.0300926 -0.0158776 0.0353826 0.0126243 0.0324968 0.0371866 0.0482035 -0.0481304 0.0274546 0.0853234 0.0210827 -0.0000034 0.0089131 -0.0310586 -0.059573 -0.1141827 -0.0323361 -0.0224922 -0.0371266 0.0061944 -0.0406558 -0.020257 0.0717094 -0.0536132 -0.0637257 0.0221387 -0.1231993 0.0409723 -0.0297631 -0.0204244 -0.0623455 0.032636 -0.0430588 -0.0898094 -0.0606694 -0.124205 0.0362508 -0.0168532 -0.0004913 0.0246237 0.02524 -0.0577374 0.0644732 -0.0112936 0.0956095 -0.0567334 -0.0157445 -0.0043841 -0.0317291 -0.1048186 -0.0514021 0.0543457 0.0320836 0.0797688 -0.0238036 0.0161754 0.054512 0.0286149 -0.1108801 -0.0330903 0.0859347 -0.0640212 0.0997304 -0.0228909 0.014263 -0.0823816 0.018023 0.0584235 -0.1425034 -0.0125529 -0.012125 -0.0166751 -0.1124813 0.0623439 -0.0428382 0.0945205 0.0443045 -0.0650409 0.1185284 -0.0178933 0.1015452 -0.0033322 0.0314643 -0.0349931 0.051564 0.0288649 -0.072445 0.0456021 -0.0565779 0.0196131 -0.0884144 -0.0380014 -0.058499 -0.0674555 -0.0735541 0.0900371 -0.0703806 -0.010879 -0.0863242 0.0261922 -0.0386167 -0.0030999 -0.0324279 0.0877348 0.0490939 -0.056406 0.0582325 -0.0666533 0.0618379 0.0279914 0.0762371 0.0332668 0.0100168 0.1094202 -0.0254448 0.0145147 -0.0253216 0.0792796 -0.0463062 0.0266873 -0.0552579 -0.0360769 0.091191 -0.0878129 -0.0031139 -0.0895222 0.0462343 -0.0214348 -0.0146036 -0.0317943 0.0590658 0.0999579 -0.0617961 0.0658818 -0.0566297 0.0987855 0.0112416 0.0738628 -0.0014107 0.0663866 -0.3588883 0.0371736 -0.0201188 -0.0184212 -0.7257074 0.0328985 -0.0256948 0.0573787 -0.2669914 132.4315126|14.2956684|147.9337645|-6.8202838|3.3647249|124.1700288 0.000006666 0.000004620 -0.000000620 -0.000000718 0.000002332 -0.000003026 0.000000438 0.000002581 -0.000001965 0.000001460 -0.000007709 -0.000002603 0.000001520 0.000006649 -0.000001653 0.000001390 0.000001733 0.000000776 0.000003139 0.000001546 0.000000740 -0.000000573 0.000000461 0.000000504 0.000000006 -0.000000997 -0.000001017 -0.000000927 -0.000000948 -0.000001018 -0.000002443 0.000004317 0.000000964 -0.000001531 -0.000001303 0.000003341 0.000003315 0.000002439 -0.000001346 0.000002649 0.000000058 0.000000315 0.000001927 -0.000001346 0.000001070 -0.000000498 0.000000047 0.000000761 -0.000003462 -0.000006258 0.000001823 0.000001041 -0.000002609 -0.000002419 0.000001836 0.000001080 0.000004009 -0.000005893 -0.000001878 0.000001042 0.000005444 0.000000418 -0.000001157 -0.000010514 0.000000751 0.000000298 -0.000000762 -0.000003016 0.000003668 0.000000790 -0.000002278 0.000002311 -0.000000496 -0.000000021 0.000000023 -0.000004094 0.000000729 -0.000002378 0.000001711 -0.000003811 0.000001202 -0.000001421 0.000002412 -0.000003647 259.81847 AuxInfo=1/0/N:20,19,21,18,22,17;5,8,11,1,28,4/E:(2,3)(4,5);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;4.4,6.4/rA:28nB4HHN4CHHCHHCHHHHHC2C3C3C3C3C3HHHHHI/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s4;s11;s11;s5;s11;s8;;s17;s18;s19;s20;s17s21;s18;s19;s20;s21;s22;s1;/rC:-2.0483,1.1635,-.4056;-2.8734,1.5746,.3847;-2.2879,1.377,-1.5765;-.6475,1.93,-.0646;-.9163,3.3699,-.2871;-1.2217,3.5213,-1.3292;-1.7315,3.6904,.3722;-.2411,1.7284,1.3454;-.0477,.6632,1.5125;-1.0584,2.0527,2.0007;.4485,1.4999,-.9649;.657,.4374,-.7993;.1309,1.6446,-2.0044;-.0098,3.9561,-.0742;1.3553,2.0868,-.7575;.671,2.3057,1.5576;2.8979,-.1165,1.3831;3.7543,.5451,.5296;3.8437,.0476,-.7785;3.0884,-1.0636,-1.1606;2.2362,-1.6924,-.2508;2.13,-1.2142,1.0631;4.3447,1.4092,.8451;4.5103,.531,-1.4974;3.1625,-1.4433,-2.1816;1.6332,-2.5486,-.5611;1.4546,-1.6923,1.7768;-1.8612,-1.0801,-.1219; Gaussian 16 3-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 78 C1[X(C9H16BIN)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.81847 AuxInfo=1/0/N:20,19,21,18,22,17;5,8,11,1,28,4/E:(2,3)(4,5);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;4.4,6.4/rA:28nB4HHN4CHHCHHCHHHHHC2C3C3C3C3C3HHHHHI/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s4;s11;s11;s5;s11;s8;;s17;s18;s19;s20;s17s21;s18;s19;s20;s21;s22;s1;/rC:-2.0483,1.1635,-.4056;-2.8734,1.5746,.3847;-2.2879,1.377,-1.5765;-.6475,1.93,-.0646;-.9163,3.3699,-.2871;-1.2217,3.5213,-1.3292;-1.7315,3.6904,.3722;-.2411,1.7284,1.3454;-.0477,.6632,1.5125;-1.0584,2.0527,2.0007;.4485,1.4999,-.9649;.657,.4374,-.7993;.1309,1.6446,-2.0044;-.0098,3.9561,-.0742;1.3553,2.0868,-.7575;.671,2.3057,1.5576;2.8979,-.1165,1.3831;3.7543,.5451,.5296;3.8437,.0476,-.7785;3.0884,-1.0635,-1.1606;2.2362,-1.6924,-.2508;2.13,-1.2142,1.0631;4.3447,1.4092,.8451;4.5103,.531,-1.4974;3.1625,-1.4433,-2.1816;1.6332,-2.5486,-.5611;1.4546,-1.6923,1.7768;-1.8612,-1.0801,-.1219; chk=93_p_PhI.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 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 11 1 1 14 12 1 1 12 1 1 12 1 1 1 1 1 12 12 12 12 12 12 1 1 1 1 1 127 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 3 1 1 2 0 1 1 0 1 1 0 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 5 2.7500000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "93_p_PhI.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 695 A 615 A 615 942 695 54 53 844.6326129653 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0237027281 0.000000 1.214212 0.000000 1.214113 2.056238 0.000000 1.632778 2.298447 2.298409 0.000000 2.482610 2.739486 2.741405 1.481528 0.000000 2.663680 3.074922 2.407451 2.112093 1.096375 0.000000 2.662780 2.404336 3.075525 2.113024 1.096409 1.784170 0.000000 2.578933 2.806395 3.584743 1.481145 2.411529 3.365891 2.649176 0.000000 2.816395 3.176107 3.882082 2.109972 3.364437 4.197888 3.646901 1.095429 0.000000 2.749640 2.476746 3.842454 2.109302 2.643707 3.642969 2.405637 1.096670 1.786241 0.000000 2.580690 3.586380 2.806630 1.482164 2.412203 2.647274 3.367297 2.421776 2.661572 3.372089 0.000000 2.828566 3.893420 3.187381 2.114096 3.367014 3.649702 4.202317 2.659439 2.427354 3.659450 1.095358 0.000000 2.745252 3.839056 2.470889 2.109537 2.649875 2.409770 3.647174 3.371365 3.655658 4.197780 1.096516 1.785064 0.000000 3.473298 3.752669 3.754810 2.124125 1.100331 1.797985 1.798357 2.651697 3.655489 3.004589 2.652653 3.654037 3.014722 0.000000 3.544162 4.410160 3.801055 2.125132 2.650997 3.004254 3.657405 2.664409 3.024603 3.665374 1.099932 1.791654 1.802648 2.413521 0.000000 3.543036 3.804363 4.409099 2.123909 2.656086 3.659653 3.015725 1.100110 1.793439 1.803122 2.657383 3.007593 3.662815 2.418669 2.424007 0.000000 5.413171 6.096273 6.154854 4.342083 5.430660 6.128640 6.078307 3.641149 3.049741 4.554032 3.758339 3.176649 4.715147 5.211968 3.437427 3.294934 0.000000 5.909908 6.708760 6.452599 4.652618 5.519099 6.088732 6.325495 4.246000 3.928743 5.253488 3.751446 3.372070 4.556205 5.115487 3.128625 3.696377 1.378252 0.000000 6.008343 6.986028 6.324653 4.921806 5.825477 6.166650 6.758494 4.901125 4.557466 5.981211 3.697483 3.210563 4.223563 5.533738 3.217238 4.541163 2.365105 1.402301 0.000000 5.649407 6.700096 5.918974 4.911204 6.037856 6.294895 6.941298 5.016009 4.467945 6.074636 3.684934 2.880155 4.097944 5.998069 3.618115 4.958287 2.720972 2.426540 1.396900 0.000000 5.151423 6.097969 5.625513 4.633831 5.963724 6.348390 6.716081 4.515122 3.724815 5.472616 3.727818 2.707547 4.317779 6.081281 3.913454 4.658883 2.364524 2.814297 2.427026 1.396273 0.000000 5.026854 5.768218 5.761988 4.344274 5.667194 6.275497 6.280487 3.789545 2.910158 4.660265 3.782446 2.892456 4.645347 5.710090 3.848584 3.842306 1.377317 2.453201 2.814338 2.426180 1.402269 0.000000 6.518781 7.234654 7.060906 5.101039 5.727450 6.338167 6.507511 4.623977 4.504956 5.562631 4.297020 4.153002 5.092234 5.127724 3.458818 3.848019 2.170331 1.093037 2.177308 3.422815 3.907276 3.440141 0.000000 6.678850 7.690923 6.851097 5.532894 6.242692 6.467230 7.241354 5.664816 5.463693 6.749984 4.209552 3.917150 4.547124 5.847077 3.594639 5.217502 3.363928 2.163394 1.093069 2.162823 3.416023 3.907387 2.507133 0.000000 6.091223 7.219886 6.166694 5.511613 6.587307 6.677952 7.538517 5.838147 5.328211 6.894236 4.184381 3.424306 4.331036 6.607533 4.213768 5.851905 3.812822 3.413901 2.157743 1.091852 2.156001 3.412782 4.323803 2.486483 0.000000 5.230441 6.181004 5.640626 5.050353 6.450033 6.751537 7.149658 5.043795 4.176223 5.914342 4.237546 3.150526 4.682210 6.726669 4.647855 5.383208 3.360696 3.906347 3.416722 2.163874 1.092180 2.159964 4.999342 4.317189 2.487296 0.000000 5.018903 5.598481 5.888328 4.575059 5.958773 6.632598 6.410821 3.842243 2.806292 4.515639 4.326612 3.436307 5.213922 6.121768 4.551308 4.080033 2.172848 3.442398 3.906986 3.419517 2.173007 1.092727 4.340493 5.000043 4.318351 2.496159 0.000000 2.269266 2.885941 2.887160 3.246140 4.552225 4.799949 4.797821 3.558843 2.999915 3.868376 3.564013 3.017153 3.864816 5.366009 4.558508 4.549366 5.083566 5.882175 5.852318 5.057505 4.144914 4.165616 6.756112 6.714474 5.441791 3.815815 3.869720 0.000000 C9H16BIN(2) 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 0 259.81847 AuxInfo=1/0/N:20,19,21,18,22,17;5,8,11,1,28,4/E:(2,3)(4,5);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.2;4.4,6.4/rA:28nB4HHN4CHHCHHCHHHHHC2C3C3C3C3C3HHHHHI/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s4;s11;s11;s5;s11;s8;;s17;s18;s19;s20;s17s21;s18;s19;s20;s21;s22;s1;/rC:-2.0317,1.1782,-.3469;-2.8334,1.6212,.4502;-2.2952,1.3632,-1.5175;-.614,1.935,-.0583;-.8696,3.3718,-.3139;-1.1967,3.4991,-1.3525;-1.6656,3.7207,.3546;-.1782,1.766,1.3471;.0056,.7033,1.5389;-.9763,2.1186,2.0115;.4557,1.4664,-.9709;.6545,.4061,-.7812;.1164,1.5873,-2.0066;.0487,3.9516,-.1373;1.3744,2.0467,-.7999;.7457,2.3368,1.5231;2.9374,-.1184,1.3647;3.7824,.5087,.4746;3.8358,-.025,-.8211;3.0581,-1.136,-1.1559;2.2189,-1.7288,-.2105;2.1487,-1.2141,1.092;4.3906,1.3731,.7532;4.4919,.4301,-1.5677;3.1042,-1.544,-2.1676;1.5983,-2.585,-.4838;1.4837,-1.6639,1.8334;-1.8665,-1.0593,-.0065; 0.7428413 0.3653658 0.2800962 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 694 694 694 694 694 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -729.731369698928 -729.786024633178 -0.054654934250 -729.955472414421 -0.169447781243 -729.956020039830 -0.000547625409 -729.956061191608 -0.000041151778 -729.956068033048 -0.000006841441 -729.956068391924 -0.000000358875 -729.956068486281 -0.000000094357 -729.956068539727 -0.000000053446 -729.956068582388 -0.000000042661 -729.956068598946 -0.000000016558 -729.956068605234 -0.000000006288 -729.956068606465 -0.000000001231 -729.956068606603 -0.000000000138 -729.956068606630 -0.000000000027 -729.956068607 15 0.7608 5.430322595573e+02 -3.321282517211e+03 1.203685278810e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571882914 LenY= 1571399194 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7608 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 B H H N C H H C H H C H H H H H C C C C C C H H H H H I 11 1 1 14 13 1 1 13 1 1 13 1 1 1 1 1 13 13 13 13 13 13 1 1 1 1 1 127 -0.00000 0.00000 0.00001 0.00005 -0.00000 0.00000 0.00000 0.00098 0.00010 0.00006 -0.00008 -0.00001 -0.00003 -0.00000 -0.00000 0.00013 0.33256 0.01285 0.04339 -0.00634 0.04309 0.01272 0.01036 0.00300 0.00127 0.00303 0.01052 0.00000 -0.00137 0.00658 0.05690 0.01461 -0.00493 0.01311 0.00072 1.10293 0.46027 0.27142 -0.09384 -0.05862 -0.12077 -0.00137 -0.00660 0.60009 373.85606 14.44978 48.78163 -7.12471 48.44014 14.30149 46.29552 13.42827 5.69111 13.52495 47.00544 0.00027 -0.00049 0.00235 0.02030 0.00521 -0.00176 0.00468 0.00026 0.39355 0.16423 0.09685 -0.03349 -0.02092 -0.04309 -0.00049 -0.00235 0.21413 133.40114 5.15604 17.40650 -2.54227 17.28465 5.10313 16.51939 4.79154 2.03073 4.82604 16.77271 0.00010 -0.00046 0.00219 0.01898 0.00487 -0.00165 0.00437 0.00024 0.36790 0.15353 0.09054 -0.03130 -0.01955 -0.04029 -0.00046 -0.00220 0.20017 124.70496 4.81993 16.27180 -2.37655 16.15789 4.77046 15.44252 4.47919 1.89835 4.51144 15.67933 0.00009 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 0.001246 0.001047 0.000631 0.001576 0.000380 0.000197 0.000460 0.005033 0.008943 0.002125 0.000390 0.001484 0.000055 -0.000094 -0.001232 0.001879 -0.480248 -0.028726 -0.023872 -0.021842 -0.025754 -0.039910 0.003816 -0.000727 -0.001091 -0.001346 0.002942 0.001676 -0.000723 -0.000492 -0.000485 -0.000925 0.000140 -0.000020 0.000090 -0.001494 -0.004055 -0.000602 -0.001192 -0.002964 -0.000780 0.000716 0.000060 0.002446 -0.294660 -0.038950 -0.021463 -0.005340 -0.013931 0.030718 0.001667 -0.003675 -0.000205 0.003987 0.008305 -0.000925 -0.000523 -0.000555 -0.000146 -0.000651 -0.000520 -0.000177 -0.000550 -0.003539 -0.004888 -0.001523 0.000802 0.001480 0.000725 -0.000622 0.001172 -0.004325 0.774908 0.067676 0.045335 0.027182 0.039685 0.009192 -0.005483 0.004402 0.001295 -0.002641 -0.011247 -0.000751 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 -0.000520 -0.000478 -0.000339 -0.001774 -0.001122 -0.000682 -0.000907 -0.004089 -0.002991 -0.002026 -0.001776 -0.001199 -0.000712 -0.001250 -0.002434 -0.006158 -0.093188 0.063299 -0.021463 0.034701 -0.019671 0.091167 0.015322 0.002902 0.001985 0.006357 0.017991 0.000464 0.000859 0.000351 0.000729 0.001950 0.000655 0.000577 0.000321 0.001268 0.001048 -0.000315 0.002752 0.005215 0.001547 0.000566 0.002477 0.000794 -0.030788 -0.078451 0.001722 -0.016553 0.008010 0.004555 -0.009885 -0.006566 -0.001022 0.002630 -0.002135 0.000824 -0.000187 -0.000091 -0.000195 -0.000822 -0.000601 -0.000492 -0.000259 -0.000495 -0.000207 0.000193 -0.001746 -0.001055 -0.000899 -0.000790 -0.003455 -0.000632 0.512139 -0.009981 0.024254 0.017760 0.033436 0.064070 -0.008772 -0.003431 0.000881 0.004725 -0.001978 0.000197 -0.426 -0.4987 0.7549 -0.0154 0.8382 0.5451 0.9046 -0.2206 0.3648 -9.0E-4 -8.0E-4 0.0017 -0.151 -0.143 0.294 -0.054 -0.051 0.105 -0.05 -0.048 0.098 1 B 11 -0.3274 -0.6475 0.6881 0.0574 0.7133 0.6985 0.9431 -0.2683 0.1964 -6.0E-4 -6.0E-4 0.0013 -0.34 -0.33 0.67 -0.121 -0.118 0.239 -0.113 -0.11 0.224 2 H 1 -0.5356 -0.5516 0.6394 -0.128 0.8014 0.5842 0.8347 -0.2311 0.4999 -6.0E-4 -6.0E-4 0.0012 -0.314 -0.306 0.62 -0.112 -0.109 0.221 -0.105 -0.102 0.207 3 H 1 0.5933 0.6396 -0.4888 -0.092 0.6571 0.7482 0.7997 -0.399 0.4487 -0.0019 -0.0016 0.0036 -0.075 -0.062 0.137 -0.027 -0.022 0.049 -0.025 -0.021 0.046 4 N 14 0.2544 0.6841 0.6836 0.6764 0.3793 -0.6313 0.6911 -0.6231 0.3662 -9.0E-4 -9.0E-4 0.0017 -0.118 -0.115 0.233 -0.042 -0.041 0.083 -0.039 -0.039 0.078 5 C 13 0.6506 0.7594 -0.0034 -0.3649 0.3165 0.8756 0.666 -0.5684 0.4831 -6.0E-4 -6.0E-4 0.0012 -0.321 -0.317 0.639 -0.115 -0.113 0.228 -0.107 -0.106 0.213 6 H 1 0.6546 0.7128 -0.2518 -2.0E-4 0.3333 0.9428 0.756 -0.6171 0.2184 -7.0E-4 -6.0E-4 0.0013 -0.348 -0.342 0.69 -0.124 -0.122 0.246 -0.116 -0.114 0.23 7 H 1 -0.2539 -0.256 0.9327 0.3681 0.8662 0.3379 0.8944 -0.4292 0.1257 -0.0037 -0.0034 0.0072 -0.503 -0.46 0.963 -0.179 -0.164 0.343 -0.168 -0.153 0.321 8 C 13 -0.0896 -0.0685 0.9936 0.2069 0.9746 0.0859 0.9742 -0.2133 0.0731 -0.005 -0.0047 0.0097 -2.651 -2.512 5.163 -0.946 -0.896 1.842 -0.884 -0.838 1.722 9 H 1 0.4524 0.8764 -0.1651 0.1452 0.1103 0.9832 0.8799 -0.4688 -0.0773 -0.0017 -0.0015 0.0032 -0.898 -0.826 1.725 -0.321 -0.295 0.615 -0.3 -0.276 0.575 10 H 1 0.5997 0.7959 -0.0828 -0.4967 0.4514 0.7413 0.6275 -0.4034 0.666 -0.0023 -0.0021 0.0045 -0.315 -0.282 0.598 -0.112 -0.101 0.213 -0.105 -0.094 0.199 11 C 13 0.7145 0.1826 -0.6754 -0.0201 0.9703 0.2411 0.6994 -0.1587 0.6969 -0.0038 -0.0032 0.007 -2.002 -1.708 3.71 -0.714 -0.609 1.324 -0.668 -0.57 1.237 12 H 1 -0.3682 0.6938 0.6189 0.7188 0.6346 -0.2837 0.5897 -0.3404 0.7324 -0.0012 -0.0012 0.0024 -0.642 -0.632 1.274 -0.229 -0.226 0.455 -0.214 -0.211 0.425 13 H 1 0.7112 0.6449 0.2798 -0.4373 0.0942 0.8944 -0.5504 0.7584 -0.349 -0.001 -0.001 0.002 -0.536 -0.524 1.06 -0.191 -0.187 0.378 -0.179 -0.175 0.354 14 H 1 0.6724 0.716 0.1878 -0.5943 0.3709 0.7136 0.4413 -0.5914 0.6749 -0.0031 -0.0027 0.0058 -1.671 -1.434 3.105 -0.596 -0.512 1.108 -0.558 -0.478 1.036 15 H 1 -0.2654 -0.1497 0.9525 0.6743 0.6773 0.2943 -0.6891 0.7204 -0.0788 -0.0044 -0.004 0.0084 -2.373 -2.113 4.485 -0.847 -0.754 1.6 -0.791 -0.705 1.496 16 H 1 0.6646 0.703 -0.253 0.7459 -0.6047 0.2793 -0.0433 0.3744 0.9263 -0.5671 -0.4162 0.9833 -76.099 -55.854 131.953 -27.154 -19.93 47.084 -25.384 -18.631 44.015 17 C 13 0.7401 -0.6066 0.2904 0.4157 0.752 0.5115 -0.5287 -0.2578 0.8087 -0.1114 -0.0108 0.1221 -14.948 -1.443 16.391 -5.334 -0.515 5.849 -4.986 -0.481 5.467 18 C 13 0.6616 0.7226 -0.2003 0.7467 -0.6102 0.2647 -0.069 0.3247 0.9433 -0.0478 -0.0057 0.0536 -6.419 -0.768 7.187 -2.291 -0.274 2.565 -2.141 -0.256 2.397 19 C 13 0.7458 -0.6058 0.2772 0.6647 0.7044 -0.2489 -0.0444 0.3699 0.928 -0.0562 0.0211 0.0351 -7.539 2.835 4.704 -2.69 1.012 1.678 -2.515 0.946 1.569 20 C 13 0.6712 0.6718 -0.3133 0.741 -0.5985 0.3043 -0.0169 0.4364 0.8996 -0.0492 -0.0066 0.0558 -6.599 -0.882 7.482 -2.355 -0.315 2.67 -2.201 -0.294 2.496 21 C 13 0.7424 -0.6036 0.2906 -0.4991 -0.2089 0.841 0.447 0.7694 0.4563 -0.1123 -0.0094 0.1217 -15.063 -1.265 16.328 -5.375 -0.451 5.826 -5.025 -0.422 5.446 22 C 13 0.7293 -0.6523 0.2064 0.1388 0.4364 0.889 0.67 0.6197 -0.4087 -0.0127 -0.0113 0.024 -6.769 -6.046 12.815 -2.416 -2.157 4.573 -2.258 -2.017 4.275 23 H 1 0.7292 -0.6323 0.2618 0.4143 0.7124 0.5665 -0.5447 -0.3046 0.7814 -0.0056 -0.0047 0.0103 -2.988 -2.516 5.504 -1.066 -0.898 1.964 -0.997 -0.839 1.836 24 H 1 0.7439 -0.6003 0.2937 0.6534 0.7455 -0.1313 -0.1401 0.2896 0.9468 -0.0031 0.0014 0.0017 -1.652 0.736 0.916 -0.589 0.263 0.327 -0.551 0.246 0.305 25 H 1 0.6801 -0.6278 0.3787 -0.533 -0.0687 0.8433 0.5034 0.7754 0.3813 -0.0058 -0.0047 0.0104 -3.068 -2.501 5.569 -1.095 -0.892 1.987 -1.023 -0.834 1.858 26 H 1 0.7437 -0.6132 0.2661 -0.1507 0.2341 0.9605 0.6513 0.7544 -0.0817 -0.0127 -0.0114 0.0241 -6.753 -6.079 12.832 -2.41 -2.169 4.579 -2.253 -2.028 4.28 27 H 1 PT4303.500S Tue Dec 3 10:31:39 2024 -14.53347 -10.34204 -10.33327 -10.33036 -10.32646 -10.31253 -10.31165 -10.30891 -10.30823 -10.30331 -6.90415 -6.84270 -4.92032 -4.91436 -4.91379 -1.95522 -1.95341 -1.95289 -1.94773 -1.94772 -1.09494 -0.97799 -0.86558 -0.85715 -0.84523 -0.84083 -0.75272 -0.73581 -0.71552 -0.70070 -0.64714 -0.62087 -0.59877 -0.59742 -0.55509 -0.55259 -0.52811 -0.52636 -0.52087 -0.52017 -0.49362 -0.48733 -0.48482 -0.48227 -0.46582 -0.44952 -0.43097 -0.40098 -0.35141 -0.35130 -0.34897 -0.33692 -0.30115 -0.29337 0.03597 0.04299 0.08551 0.10166 0.12153 0.12614 0.13347 0.14255 0.14589 0.14852 0.15198 0.16193 0.16890 0.17232 0.18241 0.18398 0.18841 0.19960 0.20159 0.20318 0.20546 0.21014 0.22504 0.23249 0.24169 0.24342 0.24878 0.25851 0.26238 0.27172 0.27702 0.28714 0.29811 0.29963 0.30240 0.30775 0.31313 0.32139 0.33009 0.33415 0.34014 0.34539 0.34745 0.35305 0.36067 0.37377 0.38304 0.38651 0.39619 0.40244 0.40833 0.41366 0.42594 0.42981 0.44525 0.45034 0.45654 0.46196 0.46866 0.47771 0.48067 0.48233 0.48380 0.48921 0.49368 0.49927 0.50410 0.50703 0.50999 0.51400 0.52323 0.53094 0.53651 0.54596 0.54878 0.55232 0.56018 0.57039 0.57081 0.57252 0.58077 0.58930 0.59557 0.60500 0.60829 0.63250 0.64000 0.64480 0.66909 0.67606 0.68646 0.70406 0.71670 0.73017 0.73503 0.73551 0.74515 0.74863 0.75951 0.76498 0.77144 0.77232 0.78383 0.80269 0.81709 0.82730 0.83559 0.84115 0.84925 0.86106 0.87192 0.87460 0.88666 0.90247 0.90960 0.91197 0.92100 0.92886 0.94825 0.96844 0.98265 0.98911 0.99967 1.00415 1.00925 1.02240 1.02432 1.03180 1.03648 1.04032 1.04489 1.05345 1.06068 1.06684 1.07922 1.08743 1.09209 1.09801 1.10851 1.12138 1.12970 1.13189 1.13774 1.15055 1.15941 1.17678 1.18428 1.18891 1.19075 1.19792 1.19924 1.21115 1.22060 1.23328 1.24133 1.25399 1.25804 1.26397 1.27075 1.27325 1.28519 1.29237 1.30595 1.31213 1.31891 1.33178 1.33885 1.34851 1.35186 1.35642 1.36673 1.37146 1.38176 1.38648 1.40111 1.41068 1.41365 1.42255 1.43277 1.43832 1.44698 1.45481 1.46272 1.47275 1.48173 1.48965 1.49276 1.52178 1.52275 1.53293 1.53788 1.54464 1.55662 1.56065 1.56429 1.57017 1.58397 1.59429 1.60797 1.61071 1.61566 1.63286 1.63612 1.65211 1.65803 1.65901 1.67141 1.67998 1.68443 1.69221 1.69826 1.71111 1.71418 1.72094 1.73201 1.73608 1.74342 1.75543 1.77376 1.77757 1.80749 1.81571 1.82331 1.83189 1.86073 1.87996 1.90265 1.92667 1.94358 1.95587 1.96758 1.98561 2.00421 2.00853 2.01525 2.02834 2.05411 2.07270 2.08610 2.10314 2.13009 2.13141 2.13700 2.15651 2.16369 2.20207 2.21293 2.23200 2.26189 2.26828 2.28745 2.31183 2.31515 2.33283 2.34349 2.35941 2.38611 2.38744 2.39985 2.40553 2.41713 2.43237 2.44775 2.45249 2.47299 2.49857 2.53415 2.56447 2.60210 2.61638 2.65369 2.65896 2.66600 2.70163 2.71022 2.72068 2.72814 2.73955 2.76989 2.77561 2.77944 2.78966 2.79688 2.81198 2.81863 2.83020 2.84751 2.85892 2.87016 2.87860 2.88159 2.89586 2.89647 2.91387 2.92720 2.93396 2.94671 2.95334 2.97323 2.98721 2.99240 3.00457 3.02995 3.03515 3.05175 3.06300 3.07394 3.08113 3.09156 3.10010 3.10787 3.11378 3.11657 3.12052 3.13335 3.14098 3.14639 3.15687 3.15859 3.16500 3.17436 3.18631 3.20011 3.20422 3.20673 3.21002 3.21479 3.22489 3.23852 3.24407 3.24966 3.25409 3.26010 3.26487 3.27261 3.27660 3.30653 3.31088 3.32601 3.33853 3.35022 3.35466 3.36057 3.37934 3.38131 3.39627 3.40358 3.41486 3.42539 3.43158 3.44125 3.44768 3.45403 3.45956 3.46898 3.47675 3.47803 3.48372 3.50036 3.50980 3.52717 3.53575 3.54071 3.54946 3.55833 3.56392 3.56760 3.57562 3.58219 3.59967 3.60660 3.61169 3.64106 3.65311 3.65772 3.66776 3.68504 3.69430 3.70532 3.71604 3.72178 3.72332 3.75395 3.76715 3.78439 3.79357 3.80722 3.81969 3.82340 3.83189 3.83815 3.85276 3.85465 3.86483 3.87085 3.87986 3.89253 3.90559 3.91129 3.92043 3.93100 3.94259 3.94524 3.95689 3.96476 3.99428 4.00077 4.02200 4.02578 4.04543 4.06170 4.08906 4.09201 4.11011 4.12271 4.12357 4.13175 4.15354 4.16113 4.16349 4.17331 4.18704 4.19431 4.20143 4.21130 4.22820 4.22961 4.24088 4.24759 4.26050 4.26408 4.27131 4.29236 4.30043 4.30802 4.31088 4.31870 4.32831 4.33931 4.34648 4.34969 4.35590 4.35804 4.37143 4.37844 4.38141 4.38819 4.39256 4.40300 4.41061 4.42152 4.42692 4.45986 4.46418 4.49405 4.52082 4.53683 4.54329 4.60062 4.61212 4.63109 4.65398 4.65839 4.68622 4.69435 4.70168 4.71232 4.72510 4.72763 4.74480 4.75256 4.76261 4.77919 4.78332 4.79583 4.80323 4.82265 4.84340 4.84505 4.85924 4.86499 4.90840 4.92505 4.94142 4.95922 4.96409 4.97723 5.00937 5.02881 5.04833 5.05832 5.06344 5.08807 5.12061 5.12326 5.17861 5.18479 5.22074 5.22913 5.25424 5.27937 5.28451 5.28802 5.29814 5.30284 5.31837 5.32107 5.35079 5.36536 5.37589 5.39094 5.39422 5.40294 5.41696 5.42573 5.44123 5.45217 5.47115 5.48436 5.51406 5.56125 5.57911 5.58951 5.62137 5.63595 5.66638 5.68408 5.68594 5.72329 5.74202 5.74666 5.75418 5.77318 5.79547 5.81329 5.83356 5.87460 6.00812 6.04135 6.05706 6.15495 6.17213 6.20150 6.27940 6.64780 15.47528 22.60786 22.94402 23.14519 23.25011 23.28538 23.75351 23.77289 23.94715 23.96954 32.90117 34.85825 34.89924 35.07440 43.06573 119.80747 -14.53346 -10.34204 -10.33325 -10.33037 -10.31331 -10.31193 -10.31111 -10.30859 -10.30744 -10.30390 -6.90415 -6.84270 -4.92032 -4.91436 -4.91379 -1.95522 -1.95341 -1.95289 -1.94773 -1.94772 -1.09493 -0.96922 -0.86183 -0.84577 -0.84420 -0.84066 -0.75270 -0.73579 -0.71104 -0.68727 -0.64713 -0.61281 -0.59869 -0.59740 -0.54694 -0.54455 -0.52632 -0.52314 -0.52054 -0.51987 -0.49215 -0.48587 -0.48271 -0.47161 -0.46293 -0.44456 -0.43095 -0.40096 -0.35158 -0.34943 -0.34209 -0.30123 -0.29338 -0.02734 0.03534 0.05420 0.08571 0.10159 0.12172 0.12598 0.13436 0.14295 0.14591 0.14949 0.15225 0.16237 0.16868 0.17288 0.18271 0.18554 0.18859 0.20006 0.20294 0.20409 0.20631 0.21320 0.22604 0.23353 0.24214 0.24388 0.25099 0.25956 0.26272 0.27187 0.27727 0.28759 0.29835 0.30104 0.30287 0.30821 0.31517 0.32168 0.33254 0.33567 0.34290 0.34779 0.34980 0.35864 0.36178 0.37492 0.38418 0.38722 0.39993 0.40296 0.40844 0.41491 0.42802 0.43057 0.44603 0.45077 0.45742 0.46585 0.46905 0.47811 0.48120 0.48260 0.48454 0.49022 0.49390 0.49952 0.50509 0.50804 0.51091 0.51376 0.52398 0.53118 0.53665 0.54906 0.55005 0.55562 0.56060 0.57087 0.57130 0.57321 0.58112 0.59153 0.59819 0.60845 0.60974 0.63413 0.64066 0.64739 0.66957 0.67656 0.68737 0.70541 0.71761 0.73086 0.73622 0.73695 0.74622 0.75511 0.76270 0.76874 0.77240 0.77602 0.78533 0.80368 0.81778 0.82908 0.83627 0.84336 0.85358 0.86258 0.87290 0.87910 0.88825 0.90468 0.91258 0.91557 0.92285 0.93068 0.94859 0.96876 0.98294 0.99017 1.00003 1.00496 1.00963 1.02312 1.02510 1.03252 1.03716 1.04144 1.04595 1.05486 1.06151 1.06749 1.08061 1.08866 1.09407 1.09897 1.11185 1.12416 1.13019 1.13459 1.13900 1.15136 1.16084 1.17727 1.18528 1.19076 1.19134 1.19968 1.20291 1.21230 1.22397 1.23498 1.24308 1.25441 1.25884 1.26605 1.27272 1.27607 1.28875 1.29621 1.30695 1.31330 1.32014 1.33605 1.34220 1.35052 1.35478 1.35929 1.36831 1.37466 1.38242 1.38699 1.40211 1.41201 1.41606 1.42399 1.43684 1.43950 1.44820 1.45537 1.46304 1.47345 1.48252 1.49009 1.49388 1.52185 1.52326 1.53858 1.53915 1.54581 1.55860 1.56101 1.56578 1.57296 1.58469 1.59557 1.60856 1.61196 1.61672 1.63352 1.63642 1.65235 1.65874 1.66132 1.67394 1.68042 1.68624 1.69290 1.70120 1.71370 1.71827 1.72191 1.73340 1.73777 1.74340 1.75775 1.77714 1.77940 1.80755 1.81748 1.82515 1.83387 1.87084 1.88753 1.90400 1.92799 1.94411 1.95632 1.97050 1.99067 2.00631 2.01042 2.01776 2.02864 2.05542 2.07283 2.08700 2.10358 2.13044 2.13272 2.13824 2.15793 2.16449 2.20584 2.21598 2.23478 2.26195 2.26845 2.28764 2.31211 2.31564 2.33428 2.34964 2.36148 2.38973 2.39042 2.40101 2.40716 2.41771 2.44070 2.45092 2.45534 2.47468 2.50092 2.53484 2.57588 2.60418 2.61750 2.65393 2.66727 2.67110 2.70234 2.71216 2.72157 2.73440 2.74161 2.77197 2.77709 2.78115 2.79842 2.80007 2.81693 2.81944 2.83173 2.84950 2.86715 2.87207 2.88104 2.88247 2.89727 2.89874 2.91540 2.92810 2.93440 2.94800 2.95406 2.97414 2.98747 2.99340 3.00774 3.03512 3.03907 3.05725 3.06397 3.07690 3.08371 3.09392 3.10203 3.11020 3.11783 3.11953 3.12169 3.13680 3.14331 3.15045 3.15795 3.16014 3.16729 3.17735 3.19354 3.20107 3.20651 3.21098 3.21139 3.21779 3.22893 3.24193 3.24721 3.25305 3.25673 3.26297 3.26803 3.27623 3.27717 3.31289 3.31935 3.33158 3.34605 3.35610 3.36005 3.36604 3.38228 3.38679 3.39910 3.40887 3.41530 3.43045 3.43575 3.44457 3.45308 3.45909 3.46287 3.47041 3.48152 3.48437 3.48748 3.50816 3.51278 3.52895 3.53932 3.54131 3.55184 3.55955 3.56636 3.56974 3.58477 3.58752 3.60290 3.60823 3.61287 3.64477 3.65616 3.66515 3.67969 3.68724 3.70064 3.70658 3.71833 3.72354 3.72739 3.75430 3.76728 3.78854 3.79488 3.80793 3.82275 3.82902 3.83487 3.84034 3.85380 3.85569 3.86670 3.87507 3.88181 3.89911 3.90790 3.91308 3.92385 3.93278 3.94434 3.94613 3.95843 3.96568 3.99461 4.00158 4.02235 4.02673 4.04741 4.06181 4.09029 4.09511 4.11027 4.12350 4.12557 4.13268 4.15528 4.16308 4.16467 4.17382 4.18887 4.19467 4.20184 4.21172 4.22890 4.23142 4.24306 4.24949 4.26230 4.26779 4.27352 4.29399 4.30225 4.30897 4.31261 4.31933 4.33162 4.34296 4.34899 4.35297 4.35736 4.36020 4.37280 4.38026 4.38258 4.39260 4.39374 4.40438 4.41670 4.42802 4.43544 4.46046 4.46454 4.49500 4.52186 4.53735 4.54854 4.60100 4.61243 4.63637 4.65421 4.66416 4.68762 4.69645 4.70579 4.71340 4.72775 4.73045 4.74545 4.75383 4.76459 4.77972 4.78486 4.79649 4.80464 4.82360 4.84634 4.85445 4.85935 4.86593 4.90846 4.92624 4.94283 4.95944 4.96416 4.97833 5.00940 5.03096 5.05379 5.05927 5.06458 5.08814 5.12259 5.12332 5.17875 5.18485 5.22279 5.23224 5.25427 5.27942 5.28475 5.28810 5.29833 5.30293 5.31898 5.32155 5.35092 5.36816 5.37638 5.39234 5.39654 5.40558 5.41725 5.42601 5.44415 5.45297 5.47235 5.48737 5.51591 5.56505 5.58037 5.58997 5.62175 5.64084 5.66651 5.68484 5.68947 5.72341 5.74213 5.74689 5.75565 5.77329 5.79553 5.81332 5.83366 5.87470 6.01379 6.04147 6.05917 6.15841 6.17303 6.20153 6.27941 6.65157 15.47528 22.62365 22.95083 23.14582 23.24968 23.28670 23.75351 23.77291 23.94779 23.96990 32.90117 34.85825 34.89924 35.07440 43.06573 119.80747 2-A. 4.4872 4.6021 -0.3544 6.4374 -106.8058 -84.8927 -94.7518 -0.0242 -5.5334 0.9605 -11.3223 10.5907 0.7316 -0.0242 -5.5334 0.9605 -57.2052 -18.1104 -5.4724 -29.4278 5.6228 -14.9490 -24.1734 -13.9181 -0.5862 2.3899 -3064.9439 -1363.9758 -502.0036 223.2580 -83.6240 96.3335 2.8059 -43.3021 5.1527 -755.5787 -583.2406 -319.1860 21.4398 -9.4249 25.7485 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 BPR 2024-12-03T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-729.9560686 S2=0.760788 S2-1=0. S2A=0.750065 RMSD=3.882e-09 Dipole=1.7440458,1.8357991,-0.0504919 Quadrupole=-8.2254965,7.8294769,0.3960197,-0.1300426,-4.3245419,0.8577809 PG=C01 [X(C9H16B1I1N1)] 0 -2.0483067631 1.1635300145 -0.4055771194 0 -2.8734376291 1.5745761824 0.3846831257 0 -2.2879334934 1.3770094883 -1.576506943 0 -0.6475244962 1.9300107647 -0.0645764896 0 -0.9162944857 3.369856054 -0.2871392255 0 -1.2216896594 3.5212512079 -1.3291806963 0 -1.7315419222 3.6904090619 0.3722010739 0 -0.2410822482 1.7283650184 1.3453647769 0 -0.0476719802 0.6631858429 1.5125455115 0 -1.0584325766 2.0527007478 2.0006734898 0 0.4484871339 1.4998985144 -0.9648937989 0 0.6569670319 0.4373923742 -0.799282599 0 0.130867699 1.6446328958 -2.0043734583 0 -0.0098465447 3.9561355744 -0.0741656169 0 1.3553391561 2.0868023327 -0.7574985605 0 0.6709858312 2.3057228031 1.55757073 0 2.8978792707 -0.1164840168 1.383062966 0 3.7542835352 0.5451215981 0.5295825332 0 3.8437178024 0.047648044 -0.7784581787 0 3.0884023696 -1.0635502167 -1.1606464879 0 2.2361716043 -1.692420061 -0.2508100029 0 2.1300241349 -1.2142270877 1.0631240686 0 4.34465843 1.4092102825 0.8450807705 0 4.5102723285 0.5310352288 -1.4973748266 0 3.162548338 -1.4433049127 -2.1816405679 0 1.6332097606 -2.5485804204 -0.5611059491 0 1.4546438887 -1.6923382687 1.7767933235 0 -1.8612425166 -1.0801440469 -0.121850849