Gaussian 16 GINC-HAMILTON22 VALENTIN Optimization Isoprocarb/ CONF2 water EM64L-G16RevC.01 14-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 29 29 52 52 398 (5D, 7F) 6-311+G(d,p) 81 81 C1[X(C11H15NO2)] C1[X(C11H15NO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 178.12319999999994 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9004,.4623,.8902;1.5028,.5372,-1.2899;3.0448,.2894,.3562;-.7191,-1.8375,.1124;-1.2302,-.4158,.1849;-.8267,-2.3862,-1.3093;-1.454,-2.7366,1.1051;-.4253,.6633,.536;-2.5647,-.1324,-.1115;-.9083,1.9618,.594;-3.0675,1.1578,-.0599;-2.2376,2.2121,.2985;1.8084,.435,-.1171;4.1837,.1886,-.527;.3363,-1.8522,.3902;-1.8659,-2.4562,-1.6347;-.3959,-3.387,-1.3645;-.2934,-1.7549,-2.021;-1.3516,-2.3698,2.127;-1.0469,-3.7484,1.0733;-2.5194,-2.8039,.878;-3.2254,-.9434,-.394;-.2424,2.7678,.8757;-4.1074,1.3402,-.2966;-2.6197,3.2231,.3445;3.1808,.1732,1.3482;5.0848,.1951,.0789;4.2328,1.0342,-1.211;4.1711,-.7329,-1.1101; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5509735/Gau-794433.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5509735/" chk=/home/valentin/Almacen/Insecticides/G1/Isoprocarb/gaussian/water/CONF2/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Isoprocarb/ CONF2 water 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 14 14 14 8 13 13 13 14 26 5 6 7 15 8 9 16 17 18 19 20 21 10 11 22 12 23 12 24 25 27 28 29 1.3869 1.3564 1.2163 1.3319 1.4446 1.0079 1.5126 1.5277 1.5277 1.0914 1.3912 1.3961 1.0913 1.091 1.0906 1.0905 1.0911 1.0914 1.3866 1.3856 1.0835 1.3846 1.0828 1.3888 1.082 1.0818 1.0859 1.0888 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 13 13 14 5 5 5 6 6 7 4 4 8 4 4 4 16 16 17 4 4 4 19 19 20 1 1 5 5 5 11 8 8 12 9 9 12 10 10 11 1 1 2 3 3 3 27 27 28 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 14 26 26 6 7 15 7 15 15 8 9 9 16 17 18 17 18 18 19 20 21 20 21 21 5 10 10 11 22 22 12 23 23 12 24 24 11 25 25 2 3 3 27 28 29 28 29 29 116.943 121.4773 119.1799 119.1604 111.0028 111.066 109.1013 111.0659 107.4658 106.9695 123.067 120.2414 116.6912 111.5699 110.4125 111.4046 107.5828 107.9475 107.7554 111.454 110.3224 111.7592 107.7059 107.9041 107.5164 120.3388 117.2569 122.3676 121.8674 119.0941 119.0379 119.6567 119.586 120.7564 119.9748 119.8406 120.1844 119.4411 119.9324 120.626 123.1059 111.0826 125.811 108.2196 111.4338 112.136 107.9656 108.2364 108.7143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 8 8 14 14 26 26 13 13 13 26 26 26 6 6 7 7 15 15 5 5 5 7 7 7 15 15 15 5 5 5 6 6 6 15 15 15 4 4 9 9 4 4 8 8 1 1 5 5 5 5 22 22 8 8 23 23 9 9 24 24 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 8 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 10 2 3 1 2 1 2 27 28 29 27 28 29 8 9 8 9 8 9 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 10 1 10 11 22 11 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 25 86.6796 -95.4702 -2.2521 177.5212 177.9551 -2.2791 2.9041 -177.3301 173.4006 54.8409 -67.287 -11.5475 -130.1072 107.7649 -117.282 62.4911 118.6293 -61.5976 0.9591 -179.2678 -64.1155 176.2996 56.6056 59.9734 -59.6116 -179.3056 176.6578 57.0729 -62.6211 -57.9581 -177.5623 62.873 177.989 58.3848 -61.1799 61.0006 -58.6037 -178.1683 -2.4611 179.8017 177.7583 0.0211 -179.7972 -0.0588 -0.01 179.7283 -177.6352 2.0072 0.168 179.8105 -0.19 179.9717 -179.9285 0.2332 -0.3653 179.8609 179.9965 0.2227 0.3772 -179.8506 -179.7851 -0.0129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 412 A 398 A 624 412 910.7102564636 29 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 398 RedAO= T EigKep= 1.04D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Berny optimization. local minimum Step number 22 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00133 0.00399 0.00414 0.00461 0.00599 0.01609 0.01903 0.02201 0.02215 0.02230 0.02251 0.02268 0.02277 0.02302 0.02377 0.02505 0.04526 0.05002 0.05505 0.05537 0.05640 0.05644 0.05733 0.07510 0.07727 0.08137 0.14691 0.15345 0.15832 0.15991 0.16000 0.16000 0.16002 0.16005 0.16007 0.16012 0.16020 0.16094 0.16147 0.16568 0.16621 0.18288 0.21890 0.22020 0.22289 0.22610 0.24238 0.25205 0.25519 0.26820 0.29569 0.29701 0.31378 0.32479 0.34682 0.34690 0.34702 0.34714 0.34743 0.34823 0.34894 0.34997 0.35270 0.35600 0.35698 0.35747 0.35791 0.36488 0.38387 0.42697 0.43011 0.44421 0.46384 0.47385 0.47958 0.49052 0.49748 0.54473 0.60162 0.93369 -2.91835274e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 2.65949 2.59937 2.31585 2.52832 2.75519 1.90749 2.87252 2.90674 2.90567 2.06365 2.63998 2.65048 2.06774 2.06742 2.06558 2.06656 2.06727 2.06711 2.62782 2.63168 2.04878 2.63028 2.04758 2.63774 2.04874 2.04791 2.05647 2.06306 2.06401 2.04531 2.11860 2.06704 2.09613 1.93619 1.94567 1.88690 1.93842 1.87918 1.87439 2.13659 2.11247 2.03409 1.93614 1.92357 1.93889 1.88455 1.88942 1.88963 1.94068 1.92163 1.94190 1.88815 1.88721 1.88235 2.09359 2.04554 2.14284 2.12488 2.07498 2.08333 2.08416 2.07834 2.12068 2.09615 2.09069 2.09634 2.08423 2.09399 2.10496 2.15018 1.93831 2.19467 1.88824 1.93491 1.93911 1.90008 1.90131 1.89954 1.47878 -1.71420 0.05827 -3.08979 3.13041 -0.01785 0.04594 -3.10231 3.12534 1.04306 -1.07158 -0.07433 -2.15661 2.01195 -1.99395 1.13697 2.11915 -1.03311 0.06279 -3.08947 -1.10641 3.09049 0.99608 1.06778 -1.01850 -3.11290 3.11534 1.02906 -1.06535 -0.99117 -3.08360 1.11362 3.12319 1.03075 -1.05521 1.07272 -1.01972 -3.10568 -0.06050 3.13546 3.09131 0.00408 -3.13529 0.00504 -0.00376 3.13657 -3.08946 0.05295 -0.00083 3.14158 0.00024 -3.14029 -3.14008 0.00257 -0.00288 3.14079 3.13787 -0.00164 0.00317 -3.14051 -3.13949 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00015 0.00003 -0.00001 0.00002 -0.00001 -0.00004 0.00001 -0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00000 0.00001 -0.00001 -0.00003 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 0.00006 0.00004 0.00005 -0.00005 -0.00001 0.00006 0.00001 -0.00000 -0.00001 -0.00004 0.00004 0.00001 -0.00005 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00003 0.00003 -0.00001 0.00000 -0.00002 -0.00000 -0.00006 0.00007 0.00001 0.00004 -0.00005 -0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00008 -0.00009 0.00003 -0.00000 -0.00005 0.00001 -0.00001 0.00002 -0.00057 -0.00058 0.00061 0.00055 0.00052 0.00046 -0.00031 -0.00037 -0.00015 -0.00018 -0.00017 0.00069 0.00066 0.00067 0.00059 0.00054 0.00056 0.00051 0.00057 0.00053 0.00002 0.00003 0.00002 0.00008 0.00009 0.00009 0.00002 0.00003 0.00003 0.00018 0.00020 0.00022 0.00015 0.00017 0.00019 0.00020 0.00021 0.00023 0.00004 0.00006 0.00008 0.00010 -0.00003 -0.00001 -0.00007 -0.00006 -0.00005 -0.00003 -0.00007 -0.00006 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00003 0.00001 0.00001 -0.00004 0.00007 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00003 0.00000 0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00005 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00005 0.00003 -0.00004 0.00003 0.00004 -0.00001 -0.00001 -0.00001 0.00057 0.00055 -0.00024 -0.00015 0.00013 0.00022 -0.00028 -0.00019 -0.00025 -0.00024 -0.00027 0.00016 0.00018 0.00015 0.00003 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 -0.00003 -0.00010 -0.00009 -0.00008 -0.00006 0.00008 0.00005 0.00006 0.00003 0.00004 0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00000 0.00003 0.00001 -0.00002 -0.00000 -0.00002 0.00000 0.00005 -0.00008 0.00002 -0.00002 0.00001 -0.00000 -0.00003 0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00005 0.00004 0.00007 -0.00004 -0.00003 0.00008 -0.00000 -0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00005 -0.00002 -0.00001 -0.00003 -0.00003 -0.00001 0.00004 0.00000 0.00003 -0.00004 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00003 0.00003 -0.00006 -0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00004 0.00037 0.00040 0.00064 0.00068 -0.00059 -0.00056 -0.00040 -0.00042 -0.00044 0.00085 0.00084 0.00081 0.00062 0.00055 0.00059 0.00052 0.00059 0.00051 -0.00001 -0.00001 -0.00001 0.00007 0.00007 0.00007 0.00002 0.00002 0.00002 0.00014 0.00016 0.00018 0.00012 0.00015 0.00016 0.00016 0.00018 0.00020 -0.00007 -0.00002 0.00000 0.00004 0.00006 0.00004 -0.00001 -0.00003 -0.00001 -0.00000 -0.00005 -0.00005 -0.00002 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00000 0.00001 2.65954 2.59929 2.31587 2.52829 2.75520 1.90749 2.87249 2.90676 2.90566 2.06366 2.63996 2.65050 2.06773 2.06742 2.06557 2.06655 2.06727 2.06711 2.62780 2.63168 2.04878 2.63029 2.04758 2.63773 2.04874 2.04791 2.05646 2.06306 2.06400 2.04536 2.11864 2.06710 2.09609 1.93616 1.94575 1.88690 1.93841 1.87917 1.87436 2.13660 2.11248 2.03406 1.93613 1.92358 1.93890 1.88455 1.88942 1.88963 1.94069 1.92161 1.94195 1.88814 1.88720 1.88232 2.09356 2.04553 2.14288 2.12488 2.07501 2.08329 2.08415 2.07836 2.12067 2.09616 2.09068 2.09634 2.08422 2.09400 2.10496 2.15021 1.93834 2.19461 1.88823 1.93494 1.93910 1.90009 1.90129 1.89955 1.47878 -1.71424 0.05864 -3.08939 3.13105 -0.01717 0.04535 -3.10287 3.12493 1.04264 -1.07202 -0.07347 -2.15577 2.01276 -1.99333 1.13752 2.11974 -1.03259 0.06337 -3.08896 -1.10642 3.09048 0.99607 1.06786 -1.01842 -3.11284 3.11536 1.02908 -1.06533 -0.99103 -3.08344 1.11380 3.12331 1.03090 -1.05505 1.07288 -1.01953 -3.10548 -0.06057 3.13543 3.09131 0.00413 -3.13523 0.00508 -0.00377 3.13654 -3.08947 0.05295 -0.00088 3.14154 0.00022 -3.14029 -3.14008 0.00259 -0.00286 3.14080 3.13788 -0.00164 0.00319 -3.14049 -3.13949 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001740 0.000403 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.438440e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 14 14 14 8 13 13 13 14 26 5 6 7 15 8 9 16 17 18 19 20 21 10 11 22 12 23 12 24 25 27 28 29 1.4073 1.3755 1.2255 1.3379 1.458 1.0094 1.5201 1.5382 1.5376 1.092 1.397 1.4026 1.0942 1.094 1.0931 1.0936 1.094 1.0939 1.3906 1.3926 1.0842 1.3919 1.0835 1.3958 1.0841 1.0837 1.0882 1.0917 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 13 13 14 5 5 5 6 6 7 4 4 8 4 4 4 16 16 17 4 4 4 19 19 20 1 1 5 5 5 11 8 8 12 9 9 12 10 10 11 1 1 2 3 3 3 27 27 28 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 14 26 26 6 7 15 7 15 15 8 9 9 16 17 18 17 18 18 19 20 21 20 21 21 5 10 10 11 22 22 12 23 23 12 24 24 11 25 25 2 3 3 27 28 29 28 29 29 117.1875 121.3868 118.4325 120.0995 110.9354 111.4789 108.1117 111.063 107.6691 107.3947 122.4173 121.0355 116.5445 110.9329 110.2123 111.0904 107.9767 108.2555 108.2681 111.1925 110.1014 111.2625 108.1832 108.1289 107.8508 119.9541 117.2007 122.7759 121.7466 118.8876 119.3657 119.4138 119.0803 121.5059 120.1007 119.7879 120.1114 119.4178 119.9766 120.6055 123.1964 111.0571 125.7454 108.1883 110.8624 111.1027 108.8667 108.937 108.8356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 8 8 14 14 26 26 13 13 13 26 26 26 6 6 7 7 15 15 5 5 5 7 7 7 15 15 15 5 5 5 6 6 6 15 15 15 4 4 9 9 4 4 8 8 1 1 5 5 5 5 22 22 8 8 23 23 9 9 24 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 8 8 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 10 2 3 1 2 1 2 27 28 29 27 28 29 8 9 8 9 8 9 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 10 1 10 11 22 11 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 84.7279 -98.2167 3.3385 -177.032 179.3592 -1.0228 2.6324 -177.7495 179.0686 59.7627 -61.3968 -4.2586 -123.5645 115.276 -114.2452 65.1438 121.4184 -59.1927 3.5974 -177.0137 -63.3928 177.0721 57.0714 61.1796 -58.3556 -178.3562 178.4957 58.9606 -61.0401 -56.79 -176.6775 63.8057 178.9454 59.0579 -60.4589 61.4621 -58.4255 -177.9422 -3.4664 179.6486 177.1188 0.2338 -179.6387 0.2888 -0.2153 179.7122 -177.0132 3.0337 -0.0476 179.9993 0.0137 -179.9254 -179.9135 0.1474 -0.1651 179.954 179.7868 -0.0941 0.1817 -179.9382 -179.8795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0260271681 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9004,.4623,.8902;1.5028,.5372,-1.2899;3.0449,.2894,.3562;-.7191,-1.8375,.1124;-1.2302,-.4158,.1849;-.8267,-2.3862,-1.3093;-1.454,-2.7366,1.1051;-.4253,.6633,.536;-2.5647,-.1324,-.1115;-.9083,1.9618,.594;-3.0675,1.1578,-.0599;-2.2376,2.2121,.2985;1.8084,.435,-.1171;4.1836,.1886,-.5269;.3363,-1.8522,.3902;-1.8659,-2.4562,-1.6347;-.3959,-3.387,-1.3645;-.2934,-1.7549,-2.021;-1.3515,-2.3698,2.127;-1.0469,-3.7484,1.0733;-2.5194,-2.8039,.878;-3.2253,-.9434,-.394;-.2424,2.7678,.8757;-4.1074,1.3402,-.2966;-2.6197,3.2231,.3445;3.1808,.1732,1.3482;5.0848,.1951,.0789;4.2328,1.0342,-1.211;4.1711,-.7329,-1.1101; 0.000000 2.263096 0.000000 2.216688 2.269225 0.000000 2.918365 3.541521 4.330134 0.000000 2.409981 3.248460 4.336209 1.512582 0.000000 3.991831 3.738055 4.992125 1.527687 2.505622 0.000000 3.977728 5.019608 5.473285 1.527722 2.506600 2.519036 0.000000 1.386858 2.658433 3.494860 2.553373 1.391217 3.586856 3.597399 0.000000 3.655708 4.287362 5.644813 2.522714 1.396095 3.087930 3.081511 2.372642 0.000000 2.368020 3.375151 4.298923 3.834359 2.433858 4.747008 4.757484 1.386618 2.761693 0.000000 4.138948 4.773444 6.187771 3.810087 2.431398 4.375205 4.373405 2.753353 1.385634 2.395054 0.000000 3.641309 4.395295 5.621800 4.328986 2.816648 5.071515 5.074878 2.395777 2.402443 1.384592 1.388820 0.000000 1.356421 1.216331 1.331939 3.406638 3.169892 4.040343 4.711283 2.338371 4.409780 3.196388 4.929538 4.438561 0.000000 3.586499 2.809078 1.444648 5.343241 5.493796 5.687246 6.557675 4.753684 6.768755 5.507131 7.330564 6.782958 2.422919 0.000000 2.434186 3.145291 3.453060 1.091437 2.135324 2.127426 2.120961 2.632322 3.409643 4.017109 4.566063 4.811697 2.766925 4.450591 0.000000 4.748240 4.519694 5.968079 2.179575 2.806887 1.091288 2.784762 4.064310 2.865078 5.040116 4.121269 5.066416 4.915620 6.694741 3.052065 0.000000 4.645618 4.360089 5.321255 2.164879 3.453296 1.090994 2.764336 4.474134 4.106901 5.719096 5.430937 6.124373 4.585124 5.870164 2.443525 1.760822 0.000000 3.849225 3.002409 4.579774 2.177030 2.745351 1.090641 3.476104 3.521813 3.381954 4.585829 4.474980 4.989685 3.583067 5.104252 2.493997 1.764631 1.762238 0.000000 3.823833 5.317254 5.434615 2.177591 2.757645 3.476152 1.090530 3.548080 3.389487 4.616183 4.491177 5.012244 4.784162 6.650328 2.476536 3.797682 3.760106 4.324767 0.000000 4.642779 5.518339 5.793090 2.163858 3.453878 2.753322 1.091105 4.487538 4.096729 5.731925 5.425644 6.127472 5.202952 6.739343 2.444456 3.110314 2.548969 3.757214 1.761682 0.000000 4.728964 5.660443 6.387568 2.182013 2.800986 2.797135 1.091369 4.064914 2.849257 5.038647 4.107922 5.057251 5.496406 7.473892 3.049368 2.619481 3.142923 3.802587 1.764120 1.760229 0.000000 4.543904 5.034862 6.434120 2.708768 2.143385 2.945025 2.932679 3.359544 1.083497 3.845104 2.133402 3.378212 5.226406 7.496143 3.758530 2.382430 3.862524 3.449913 3.449811 3.842772 2.361789 0.000000 2.573198 3.565225 4.149476 4.692400 3.404116 5.628431 5.640816 2.139575 3.844324 1.082805 3.383636 2.150105 3.260815 5.311243 4.681351 6.018992 6.551640 5.371040 5.402855 6.568625 6.019009 4.927787 0.000000 5.220903 5.753766 7.258495 4.663296 3.404960 5.067070 5.062191 3.835311 2.140738 3.378479 1.082008 2.147241 5.987380 8.373857 5.514565 4.607338 6.104324 5.205758 5.218516 6.094062 4.590798 2.449964 4.283822 0.000000 4.506738 5.184565 6.379156 5.410734 3.898389 6.116726 6.120070 3.377065 3.386775 2.140562 2.151676 1.081752 5.253007 7.500189 5.873581 6.061354 7.180523 5.982264 6.005499 7.183776 6.051415 4.274561 2.478109 2.483920 0.000000 2.343840 3.147708 1.007931 4.558408 4.599697 5.447251 5.477904 3.728797 5.935925 4.526433 6.480268 5.883742 2.024616 2.126483 3.620927 6.425043 5.729471 5.209533 5.255065 5.773017 6.447959 6.732079 4.321263 7.562141 6.629848 0.000000 4.270690 3.849930 2.060871 6.149575 6.345371 6.598153 7.239028 5.548812 7.658895 6.269259 8.210157 7.598311 3.291023 1.085913 5.180370 7.634053 6.704717 6.094046 7.224930 7.357790 8.213138 8.401091 5.969286 9.270908 8.282408 2.288359 0.000000 3.980794 2.775994 2.102879 5.875263 5.821941 6.107938 7.205729 4.988674 6.983945 5.527064 7.391517 6.747688 2.726379 1.088807 5.106616 7.039668 6.402804 5.377884 7.342607 7.481045 8.042780 7.758974 5.233162 8.395743 7.359766 2.897795 1.759003 0.000000 4.015908 2.960707 2.112751 5.160278 5.563457 5.267914 6.368971 5.077998 6.835894 5.997139 7.554860 7.192295 2.816504 1.090588 4.267241 6.300087 5.288369 4.669720 6.607416 6.409979 7.280394 7.434033 5.973039 8.572879 7.992546 2.800870 1.763464 1.771119 0.000000 C11H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9214,-.5247,-.8923;1.6829,-.3692,1.2331;3.0774,-.1463,-.5431;-.8199,1.7043,-.1737;-1.2175,.2471,-.0938;-.8694,2.3617,1.2044;-1.695,2.4582,-1.1736;-.3547,-.7942,-.4207;-2.4997,-.1098,.3275;-.7333,-2.1256,-.3383;-2.8982,-1.4339,.4172;-2.0131,-2.4493,.0792;1.8941,-.344,.0355;4.2647,.1143,.2375;.2081,1.7748,-.5335;-1.8849,2.3806,1.6036;-.5187,3.3932,1.1467;-.2368,1.8348,1.9197;-1.6367,2.015,-2.1682;-1.3704,3.4968,-1.2535;-2.7432,2.4641,-.8698;-3.2022,.6702,.5961;-.0259,-2.9001,-.6069;-3.9001,-1.6733,.7482;-2.3139,-3.4865,.1429;3.1319,-.1046,-1.5487;5.1176,.1244,-.4346;4.4315,-.6643,.9801;4.2191,1.0783,.7455; 0.9771824 0.5159293 0.3919571 -19.17736 -19.11119 -14.34533 -10.33060 -10.23595 -10.19577 -10.18392 -10.17613 -10.17489 -10.17440 -10.17317 -10.17256 -10.15059 -10.15002 -1.13314 -1.03868 -0.94391 -0.86921 -0.80710 -0.76501 -0.73980 -0.71242 -0.68080 -0.63836 -0.63087 -0.59387 -0.57788 -0.55856 -0.51011 -0.50415 -0.49173 -0.46730 -0.45995 -0.44777 -0.44074 -0.43304 -0.42732 -0.41512 -0.40839 -0.39377 -0.38321 -0.38103 -0.36848 -0.36284 -0.33981 -0.33894 -0.32462 -0.31813 -0.30640 -0.27207 -0.25852 -0.25184 -0.01856 -0.01238 0.00432 0.01628 0.02173 0.02776 0.03175 0.03688 0.04189 0.04319 0.04502 0.05634 0.06035 0.06576 0.06905 0.07287 0.07845 0.08346 0.08931 0.09591 0.10040 0.10604 0.10950 0.11763 0.12113 0.12529 0.12653 0.13091 0.13552 0.14254 0.14887 0.15290 0.15827 0.16198 0.16634 0.17183 0.17959 0.18482 0.19011 0.19336 0.19446 0.19993 0.20676 0.20843 0.20907 0.21407 0.21602 0.21851 0.22561 0.22992 0.23256 0.23359 0.23525 0.23757 0.24414 0.25096 0.25471 0.25632 0.26291 0.26786 0.26900 0.27253 0.27720 0.28599 0.28705 0.29307 0.29457 0.30574 0.30910 0.31301 0.31737 0.32375 0.32613 0.33515 0.34348 0.35283 0.35570 0.37188 0.37690 0.38306 0.39454 0.41212 0.42460 0.43172 0.43519 0.43912 0.45687 0.46089 0.47484 0.48203 0.49773 0.50861 0.51558 0.52670 0.53801 0.54171 0.54764 0.56063 0.56693 0.57507 0.57940 0.58937 0.59185 0.60273 0.61435 0.62344 0.62674 0.63866 0.64521 0.65507 0.65915 0.66830 0.67630 0.68028 0.68622 0.69216 0.69995 0.71133 0.71266 0.71642 0.72336 0.73206 0.73886 0.74844 0.75678 0.76672 0.77776 0.78524 0.78930 0.79745 0.82278 0.83921 0.84731 0.85184 0.86294 0.87156 0.87458 0.90250 0.91563 0.91943 0.93204 0.94664 0.96868 0.98779 1.00596 1.02136 1.03321 1.05026 1.05492 1.06718 1.07906 1.08669 1.09925 1.12251 1.12360 1.13872 1.14871 1.16134 1.20401 1.21483 1.22919 1.24002 1.24558 1.26480 1.29254 1.31546 1.34097 1.34426 1.37858 1.40517 1.43037 1.44391 1.45225 1.46898 1.48224 1.49767 1.50214 1.51036 1.51609 1.52714 1.54372 1.54824 1.55320 1.56397 1.57276 1.57593 1.58626 1.60250 1.61825 1.62208 1.63937 1.65109 1.65996 1.67295 1.68046 1.69743 1.70371 1.70835 1.72089 1.75371 1.75823 1.77618 1.78563 1.78835 1.80508 1.80547 1.81858 1.82797 1.84004 1.85949 1.88377 1.90380 1.91238 1.92253 1.92975 1.94049 1.96432 1.96981 1.98425 1.99353 2.02201 2.03217 2.05167 2.06801 2.07126 2.08043 2.09304 2.10946 2.12030 2.14695 2.16515 2.19356 2.20998 2.23891 2.27209 2.29902 2.31007 2.32114 2.35386 2.37912 2.41089 2.41527 2.42538 2.43352 2.45546 2.48267 2.48968 2.51901 2.53121 2.53327 2.53730 2.55315 2.57338 2.59335 2.60014 2.60459 2.62493 2.63163 2.65534 2.66177 2.67640 2.69917 2.70417 2.70619 2.72467 2.73427 2.74528 2.76345 2.77000 2.78373 2.79241 2.80919 2.82021 2.83891 2.84936 2.86876 2.88670 2.90112 2.90787 2.92947 2.94355 2.96688 2.97718 2.98129 3.00575 3.00901 3.05783 3.08444 3.11064 3.14569 3.15775 3.17299 3.21699 3.24542 3.29890 3.37422 3.39776 3.40649 3.42486 3.44528 3.48999 3.55910 3.57840 3.61629 3.66919 3.71092 3.76793 3.78659 3.79711 3.80956 3.83156 3.85396 3.87284 3.87834 3.94757 4.04686 4.05441 4.10263 4.14758 4.17864 4.21879 4.32595 4.40426 4.83689 4.85854 4.92815 5.08903 5.16129 5.21771 5.45844 5.75925 5.93617 23.58767 23.87349 23.87970 23.94410 23.95675 23.98941 23.99153 24.00595 24.09936 24.11960 24.21966 35.62712 49.95809 50.03067 1-A. 1.9481 1.0592 -3.3755 4.0387 -61.2903 -77.8645 -90.8504 1.8478 -10.3951 0.9662 15.3781 -1.1961 -14.1820 1.8478 -10.3951 0.9662 89.9367 -16.4316 -15.3224 -0.9953 0.1853 -10.7064 14.0042 5.0144 -1.6597 3.0738 -1983.8219 -1205.8271 -394.6434 26.1030 -105.7412 29.1944 3.1923 -31.2173 1.5709 -605.9959 -466.3326 -297.4802 -5.4853 -7.6698 -4.5522 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8872,.5358,.8885;1.5085,.5988,-1.3137;3.0339,.2242,.3418;-.6879,-1.8008,.1373;-1.2494,-.3896,.1997;-.7284,-2.3454,-1.3007;-1.4226,-2.7423,1.1058;-.4614,.7161,.5288;-2.5985,-.1347,-.0871;-.9656,2.011,.5811;-3.1267,1.153,-.0417;-2.3096,2.2333,.2955;1.8052,.459,-.1329;4.1791,.0869,-.5501;.3582,-1.764,.4484;-1.7593,-2.4297,-1.6578;-.2746,-3.34,-1.3411;-.1815,-1.6912,-1.9846;-1.3791,-2.3665,2.1318;-.9633,-3.735,1.086;-2.4749,-2.8541,.8285;-3.2435,-.9649,-.3518;-.3003,2.825,.8433;-4.1747,1.3136,-.2682;-2.7123,3.2387,.3343;3.1481,.0929,1.3361;5.0653,-.0817,.0585;4.3233,.994,-1.1402;4.0494,-.7587,-1.2293; 0.000000 2.289059 0.000000 2.237096 2.282011 0.000000 2.916275 3.561979 4.241957 0.000000 2.428089 3.297445 4.329371 1.520072 0.000000 3.962805 3.697631 4.843088 1.538180 2.519430 0.000000 4.016024 5.060500 5.407853 1.537612 2.527152 2.535799 0.000000 1.407340 2.699833 3.534727 2.557164 1.397017 3.576407 3.635586 0.000000 3.681178 4.348550 5.660069 2.544844 1.402574 3.139514 3.099195 2.381213 0.000000 2.388194 3.421358 4.387027 3.847543 2.447187 4.751336 4.803984 1.390583 2.777937 0.000000 4.166196 4.838379 6.241992 3.834647 2.441740 4.424381 4.403893 2.760421 1.392627 2.407122 0.000000 3.667778 4.454107 5.708924 4.350722 2.830690 5.100215 5.118627 2.402538 2.416103 1.391883 1.395833 0.000000 1.375527 1.225495 1.337927 3.375680 3.187678 3.955704 4.711882 2.375218 4.443776 3.255159 4.981329 4.501519 0.000000 3.620495 2.824338 1.457985 5.265279 5.500656 5.528353 6.490414 4.805639 6.796941 5.607995 7.400600 6.886595 2.438780 0.000000 2.400483 3.164013 3.335184 1.092038 2.129610 2.139677 2.135594 2.613222 3.418069 4.002553 4.570951 4.808221 2.715374 4.361369 0.000000 4.720346 4.468648 5.832325 2.183097 2.805787 1.094200 2.801505 4.044954 2.904867 5.036120 4.161430 5.085483 4.834828 6.543990 3.059957 0.000000 4.619845 4.323782 5.146092 2.173876 3.468316 1.094034 2.768036 4.470275 4.152876 5.727623 5.478123 6.154806 4.496461 5.674932 2.467159 1.770056 0.000000 3.788973 2.924144 4.406763 2.184212 2.757799 1.093056 3.492169 3.491466 3.444485 4.572060 4.531896 5.012914 3.463990 4.922792 2.493214 1.772390 1.772395 0.000000 3.886556 5.385467 5.421371 2.185379 2.767368 3.493656 1.093574 3.593657 3.375080 4.662443 4.490585 5.039480 4.822100 6.641216 2.493047 3.809172 3.772060 4.339908 0.000000 4.658653 5.536310 5.675148 2.171908 3.472659 2.771729 1.093954 4.513827 4.124528 5.768140 5.463026 6.169135 5.171103 6.612725 2.457249 3.141022 2.553634 3.770519 1.771801 0.000000 4.774789 5.690309 6.329295 2.186479 2.823385 2.800424 1.093869 4.109799 2.872089 5.099883 4.152075 5.117993 5.497324 7.404413 3.059327 2.621892 3.127980 3.811226 1.771124 1.768309 0.000000 4.566538 5.094357 6.426609 2.732956 2.147519 3.021836 2.932449 3.367704 1.084167 3.862061 2.143741 3.394134 5.250283 7.499366 3.775113 2.460527 3.928591 3.545294 3.407159 3.865210 2.356523 0.000000 2.579242 3.588891 4.258214 4.695362 3.412999 5.613618 5.685404 2.138323 3.861026 1.083533 3.401087 2.165101 3.314229 5.431708 4.652754 5.999693 6.540631 5.329835 5.456754 6.597897 6.081281 4.945188 0.000000 5.250247 5.822583 7.315896 4.692675 3.417161 5.131321 5.090382 3.844523 2.148231 3.392014 1.084145 2.154553 6.042171 8.448025 5.525584 4.666638 6.165824 5.283925 5.207521 6.134729 4.632743 2.462880 4.304746 0.000000 4.535300 5.244028 6.488915 5.434430 3.914394 6.147385 6.166929 3.386410 3.401550 2.149208 2.159411 1.083709 5.324757 7.629350 5.870916 6.083365 7.213071 6.007129 6.035467 7.228854 6.117467 4.292256 2.499638 2.491477 0.000000 2.346925 3.156742 1.009400 4.442679 4.567435 5.284358 5.383557 3.750781 5.924491 4.601220 6.511087 5.954007 2.023598 2.149587 3.466816 6.277611 5.537755 5.029460 5.213202 5.623059 6.368664 6.694784 4.426972 7.595123 6.726314 0.000000 4.304346 3.872554 2.073760 6.005098 6.323785 6.367047 7.090112 5.603805 7.665357 6.405040 8.285124 7.733368 3.310156 1.088235 5.013879 7.418483 6.410228 5.856109 7.144974 7.123738 8.070588 8.365736 6.152582 9.350450 8.461220 2.310553 0.000000 4.016559 2.847660 2.109807 5.878336 5.896113 6.057815 7.212503 5.075064 7.091806 5.654164 7.532181 6.898726 2.764332 1.091725 5.084472 6.999075 6.321810 5.311934 7.383563 7.434249 8.056011 7.855933 5.353889 8.548549 7.530744 2.885310 1.773266 0.000000 4.020013 2.882005 2.113143 5.039404 5.500469 5.034927 6.271404 5.060949 6.774059 6.008221 7.520685 7.191231 2.778669 1.092226 4.177331 6.059417 5.037203 4.397820 6.584165 6.272704 7.154849 7.348415 6.004815 8.535402 8.008991 2.849284 1.774453 1.776168 0.000000 C11H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8865,-.6186,-.899;1.6897,-.5047,1.2415;3.0581,-.2024,-.5595;-.7061,1.7158,-.1787;-1.2184,.287,-.096;-.6477,2.3604,1.2167;-1.5526,2.5625,-1.1435;-.4202,-.8144,-.4142;-2.5289,.0117,.3214;-.8789,-2.1247,-.3344;-3.0112,-1.2917,.4097;-2.1856,-2.3675,.0791;1.8824,-.4406,.033;4.2673,.0338,.2202;.3113,1.6892,-.5745;-1.6478,2.4381,1.6536;-.2291,3.3689,1.1499;-.0223,1.7741,1.8949;-1.5803,2.1157,-2.1413;-1.1302,3.5677,-1.2312;-2.5818,2.6612,-.7861;-3.18,.8384,.5823;-.208,-2.9344,-.5957;-4.0302,-1.468,.735;-2.5527,-3.3851,.1439;3.0847,-.1391,-1.5666;5.0934,.1857,-.4718;4.4931,-.8239,.8567;4.1631,.9213,.8482; 0.9719468 0.5125982 0.3890699 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 412 412 412 412 412 MxSgAt= 29 MxSgA2= 29. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 398 RedAO= T EigKep= 1.11D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 412 412 412 412 412 MxSgAt= 29 MxSgA2= 29. 1 7.66458184e-01 4.16724708e-01 -1.32801460e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003724354 -0.002014619 0.012518884 -0.002737523 0.001452312 -0.015633540 0.004423723 -0.000535616 0.004015540 0.003067299 -0.000209445 0.001073334 0.000391049 -0.001857953 0.000158530 0.000595664 -0.001881858 -0.004604013 -0.001782319 -0.003475956 0.003149629 -0.009307438 0.002026924 -0.001751387 -0.004197886 -0.003082155 -0.001618638 0.002429397 0.004237452 0.002096185 -0.004642288 0.000631432 -0.000871581 -0.001963280 0.004768387 -0.000076585 0.005136891 -0.001251796 0.004287577 0.007362021 -0.000519346 -0.003193831 0.000935376 0.001934351 0.000100471 -0.001958602 0.000201498 -0.000029181 0.000826673 -0.002091143 0.000341467 0.000940184 0.001491180 -0.000880666 0.000227246 0.001260629 0.001888827 0.001017783 -0.001959339 -0.000372298 -0.001632433 0.000350360 -0.000839217 0.000012993 -0.000662365 0.000012577 0.001536374 -0.000360899 0.000038334 -0.001506590 0.000254276 -0.000335394 -0.000548611 0.001376818 0.000075291 -0.001572096 0.000051426 0.001448077 0.001707186 -0.000189032 0.001322160 -0.001260468 0.001523929 -0.001211410 -0.001224677 -0.001469454 -0.001109143 0.015633540 0.003215721 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -633.648036885873 -633.648038325096 -0.000001439223 -633.648038326756 -0.000000001660 -633.648038340509 -0.000000013754 -633.648038341234 -0.000000000724 -633.648038341290 -0.000000000057 -633.648038341344 -0.000000000054 -633.648038341326 0.000000000018 -633.648038341 8 6.308908042756e+02 -3.289930018067e+03 1.119114737021e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246378678 LenY= 4246208493 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT48748.100S 2023-10-14T01:13:37.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.087555 -0.421554 -0.345445 0.497621 1.329641 -0.637357 -0.675858 -1.303335 -0.724099 0.530221 -0.134959 -0.308710 0.002673 -0.289401 0.143595 0.155181 0.150170 0.148160 0.150276 0.151196 0.152816 0.167488 0.160554 0.161145 0.165675 0.341872 0.169525 0.173936 0.176529 -0.00000 -19.17713 -19.11318 -14.34779 -10.33339 -10.23844 -10.19868 -10.18701 -10.17896 -10.17738 -10.17713 -10.17604 -10.17548 -10.15252 -10.15197 -1.12233 -1.03344 -0.94050 -0.86648 -0.80421 -0.76171 -0.73843 -0.71145 -0.67949 -0.63514 -0.62964 -0.59238 -0.57550 -0.55709 -0.50700 -0.50040 -0.49019 -0.46502 -0.45851 -0.44676 -0.44009 -0.43089 -0.42695 -0.41396 -0.40726 -0.39608 -0.38272 -0.38168 -0.36892 -0.36260 -0.33914 -0.33826 -0.32547 -0.31785 -0.30617 -0.27295 -0.25893 -0.25195 -0.02051 -0.01470 0.00415 0.01620 0.02155 0.02614 0.02854 0.03685 0.04173 0.04284 0.04531 0.05639 0.06003 0.06540 0.06851 0.07283 0.07767 0.08320 0.08931 0.09535 0.09884 0.10585 0.10920 0.11664 0.12035 0.12397 0.12584 0.12956 0.13358 0.14009 0.14616 0.15203 0.15551 0.16325 0.16516 0.17073 0.17781 0.18424 0.18684 0.19162 0.19465 0.19900 0.20491 0.20623 0.20706 0.21184 0.21460 0.21549 0.22506 0.22826 0.23193 0.23345 0.23389 0.23718 0.24267 0.24753 0.25418 0.25520 0.26057 0.26548 0.26717 0.27036 0.27616 0.28253 0.28615 0.28807 0.29357 0.30152 0.30568 0.31026 0.31475 0.31857 0.32720 0.33309 0.33959 0.34760 0.35671 0.36929 0.37743 0.38165 0.39060 0.40518 0.42278 0.42811 0.43551 0.44067 0.45395 0.45748 0.47230 0.47918 0.49580 0.50675 0.51385 0.52356 0.53652 0.53996 0.54429 0.56244 0.56331 0.57112 0.57500 0.58425 0.59132 0.60154 0.61338 0.62219 0.62676 0.63483 0.64638 0.65232 0.66092 0.66611 0.67103 0.67750 0.68454 0.68791 0.69882 0.70891 0.71003 0.71483 0.72022 0.72852 0.73540 0.74679 0.75540 0.76761 0.77801 0.78250 0.78674 0.79505 0.81842 0.83763 0.84521 0.84647 0.86163 0.86825 0.87287 0.90119 0.91116 0.91698 0.92585 0.94314 0.96660 0.98229 1.00594 1.02690 1.03069 1.04371 1.05415 1.06344 1.07425 1.08573 1.09117 1.11597 1.12919 1.13564 1.14728 1.16034 1.20890 1.21049 1.22861 1.23321 1.24639 1.26726 1.28692 1.32049 1.34018 1.34263 1.37738 1.40700 1.42577 1.44058 1.45036 1.46219 1.47852 1.49365 1.49511 1.50559 1.50828 1.52440 1.54033 1.54568 1.54976 1.55902 1.56633 1.56906 1.58023 1.59741 1.61145 1.62040 1.63523 1.64237 1.65393 1.66542 1.67368 1.69016 1.69809 1.70403 1.71591 1.75136 1.75250 1.77072 1.77794 1.78248 1.79641 1.80102 1.81507 1.82922 1.83651 1.85247 1.87207 1.89861 1.90305 1.91580 1.92481 1.93471 1.95347 1.96404 1.97901 1.98760 2.01272 2.02201 2.04436 2.06204 2.06788 2.07279 2.08856 2.10484 2.11769 2.13678 2.15358 2.18103 2.19712 2.22793 2.26392 2.29585 2.30476 2.31466 2.34982 2.37107 2.40432 2.41035 2.41881 2.43055 2.44633 2.48404 2.49230 2.51007 2.52343 2.52633 2.53474 2.54725 2.56415 2.58519 2.59587 2.60528 2.61157 2.61561 2.64884 2.65530 2.66200 2.69400 2.70095 2.70271 2.71784 2.72541 2.74196 2.75721 2.76516 2.78203 2.78911 2.80176 2.81394 2.82843 2.84510 2.85850 2.88020 2.89551 2.89910 2.92058 2.93375 2.95264 2.96971 2.97923 2.99541 2.99697 3.04270 3.06788 3.09213 3.12628 3.13925 3.16236 3.20126 3.23184 3.28112 3.35637 3.37083 3.38919 3.40459 3.42837 3.46593 3.54635 3.56691 3.59621 3.64620 3.68448 3.75762 3.77140 3.79067 3.80300 3.82240 3.84718 3.86422 3.87464 3.94590 4.03957 4.04756 4.09366 4.13635 4.17474 4.20162 4.30032 4.38809 4.82370 4.84491 4.90040 5.08906 5.15887 5.20967 5.43612 5.73732 5.90697 23.57856 23.84673 23.85664 23.93026 23.93845 23.97368 23.97921 23.99522 24.07465 24.09640 24.19238 35.61226 49.94691 50.01791 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.104105 -0.421104 -0.340422 0.502473 1.373792 -0.649007 -0.681279 -1.328012 -0.710943 0.472975 -0.136805 -0.288681 0.004040 -0.285259 0.144476 0.156179 0.151523 0.147989 0.151669 0.152646 0.152800 0.168777 0.163011 0.163677 0.168237 0.343566 0.171817 0.176068 0.179901 -0.00000 7.57744858e-01 5.22019943e-01 -1.31664997e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9260 1.3268 -3.3466 4.0828 -60.8892 -78.1773 -91.0970 2.3067 -10.4401 1.4432 15.8320 -1.4561 -14.3758 2.3067 -10.4401 1.4432 89.1190 -17.0313 -15.6554 -2.3385 -0.5726 -10.3660 14.2412 5.6644 -2.0475 2.9613 -1986.7388 -1218.4265 -394.1227 24.4199 -107.9150 29.9373 4.8062 -31.6507 2.2343 -606.4850 -470.7230 -299.6634 -3.9882 -7.6150 -3.5556 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -633.6480383 4.914E-9 6.158E-6 13.0112638,-1.4227649,-11.5884989,-1.5861826,5.6051491,2.1400324 C01 [X(C11H15N1O2)] 0.8828172 -0.5829402 1.2087447 -0.000015348 -0.000000790 0.000010976 0.000001698 -0.000001342 0.000004392 -0.000014149 -0.000024510 0.000000208 -0.000005640 0.000002051 0.000006578 0.000004348 -0.000004067 -0.000000590 0.000002353 0.000001704 -0.000000736 0.000004804 0.000002899 -0.000009581 0.000016595 -0.000002857 0.000002132 -0.000005168 -0.000005283 0.000001689 -0.000005050 0.000001459 -0.000001581 -0.000005132 -0.000004271 -0.000001151 0.000001519 0.000004526 0.000003346 0.000014692 0.000019895 -0.000018841 -0.000006598 0.000012589 0.000003132 0.000003043 -0.000000635 0.000001894 -0.000001560 0.000000072 -0.000001425 0.000002658 -0.000001236 -0.000001998 0.000000771 0.000001154 -0.000001776 0.000000909 -0.000001815 0.000001855 0.000002351 -0.000003296 -0.000000773 -0.000000355 -0.000004434 0.000001174 -0.000000558 -0.000001511 0.000000306 -0.000001693 0.000000765 0.000001955 -0.000001981 -0.000002797 0.000000734 -0.000001757 -0.000000824 0.000001997 0.000005031 0.000005867 0.000000010 0.000000358 0.000004151 0.000001008 -0.000000399 0.000003681 -0.000003209 0.000004258 -0.000001145 -0.000001725 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8872,.5358,.8885;1.5085,.5988,-1.3137;3.0339,.2242,.3418;-.6879,-1.8008,.1373;-1.2494,-.3896,.1997;-.7284,-2.3454,-1.3007;-1.4226,-2.7423,1.1058;-.4614,.7161,.5288;-2.5985,-.1347,-.0871;-.9656,2.011,.5811;-3.1267,1.153,-.0417;-2.3096,2.2333,.2955;1.8052,.459,-.1329;4.1791,.0869,-.5501;.3582,-1.764,.4484;-1.7593,-2.4297,-1.6578;-.2746,-3.34,-1.3411;-.1815,-1.6912,-1.9846;-1.3791,-2.3665,2.1318;-.9633,-3.735,1.086;-2.4749,-2.8541,.8285;-3.2435,-.9649,-.3518;-.3003,2.825,.8433;-4.1747,1.3136,-.2682;-2.7123,3.2387,.3343;3.1481,.0929,1.3361;5.0653,-.0817,.0585;4.3233,.994,-1.1402;4.0494,-.7587,-1.2293; Gaussian 16 GINC-HAMILTON22 VALENTIN Optimization Isoprocarb/ CONF2 water EM64L-G16RevC.01 81 C1[X(C11H15NO2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8872,.5358,.8885;1.5085,.5988,-1.3137;3.0339,.2242,.3418;-.6879,-1.8008,.1373;-1.2494,-.3896,.1997;-.7284,-2.3454,-1.3007;-1.4226,-2.7423,1.1058;-.4614,.7161,.5288;-2.5985,-.1347,-.0871;-.9656,2.011,.5811;-3.1267,1.153,-.0417;-2.3096,2.2333,.2955;1.8052,.459,-.1329;4.1791,.0869,-.5501;.3582,-1.764,.4484;-1.7593,-2.4297,-1.6578;-.2746,-3.34,-1.3411;-.1815,-1.6912,-1.9846;-1.3791,-2.3665,2.1318;-.9633,-3.735,1.086;-2.4749,-2.8541,.8285;-3.2435,-.9649,-.3518;-.3003,2.825,.8433;-4.1747,1.3136,-.2682;-2.7123,3.2387,.3343;3.1481,.0929,1.3361;5.0653,-.0817,.0585;4.3233,.994,-1.1402;4.0494,-.7587,-1.2293; Optimization Isoprocarb/ CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G1/Isoprocarb/gaussian/water/CONF2/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 14 14 14 8 13 13 13 14 26 5 6 7 15 8 9 16 17 18 19 20 21 10 11 22 12 23 12 24 25 27 28 29 1.4073 1.3755 1.2255 1.3379 1.458 1.0094 1.5201 1.5382 1.5376 1.092 1.397 1.4026 1.0942 1.094 1.0931 1.0936 1.094 1.0939 1.3906 1.3926 1.0842 1.3919 1.0835 1.3958 1.0841 1.0837 1.0882 1.0917 1.0922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 13 13 14 5 5 5 6 6 7 4 4 8 4 4 4 16 16 17 4 4 4 19 19 20 1 1 5 5 5 11 8 8 12 9 9 12 10 10 11 1 1 2 3 3 3 27 27 28 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 14 26 26 6 7 15 7 15 15 8 9 9 16 17 18 17 18 18 19 20 21 20 21 21 5 10 10 11 22 22 12 23 23 12 24 24 11 25 25 2 3 3 27 28 29 28 29 29 117.1875 121.3868 118.4325 120.0995 110.9354 111.4789 108.1117 111.063 107.6691 107.3947 122.4173 121.0355 116.5445 110.9329 110.2123 111.0904 107.9767 108.2555 108.2681 111.1925 110.1014 111.2625 108.1832 108.1289 107.8508 119.9541 117.2007 122.7759 121.7466 118.8876 119.3657 119.4138 119.0803 121.5059 120.1007 119.7879 120.1114 119.4178 119.9766 120.6055 123.1964 111.0571 125.7454 108.1883 110.8624 111.1027 108.8667 108.937 108.8356 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 8 8 14 14 26 26 13 13 13 26 26 26 6 6 7 7 15 15 5 5 5 7 7 7 15 15 15 5 5 5 6 6 6 15 15 15 4 4 9 9 4 4 8 8 1 1 5 5 5 5 22 22 8 8 23 23 9 9 24 24 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 8 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 10 2 3 1 2 1 2 27 28 29 27 28 29 8 9 8 9 8 9 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 10 1 10 11 22 11 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 25 84.7279 -98.2167 3.3385 -177.032 179.3592 -1.0228 2.6324 -177.7495 179.0686 59.7627 -61.3968 -4.2586 -123.5645 115.276 -114.2452 65.1438 121.4184 -59.1927 3.5974 -177.0137 -63.3928 177.0721 57.0714 61.1796 -58.3556 -178.3562 178.4957 58.9606 -61.0401 -56.79 -176.6775 63.8057 178.9454 59.0579 -60.4589 61.4621 -58.4255 -177.9422 -3.4664 179.6486 177.1188 0.2338 -179.6387 0.2888 -0.2153 179.7122 -177.0132 3.0337 -0.0476 179.9993 0.0137 -179.9254 -179.9135 0.1474 -0.1651 179.954 179.7868 -0.0941 0.1817 -179.9382 -179.8795 0.0006 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00116 0.00222 0.00295 0.00344 0.00430 0.01033 0.01687 0.01729 0.01791 0.01955 0.02115 0.02332 0.02476 0.02575 0.02800 0.02967 0.04309 0.04449 0.04504 0.04546 0.04650 0.04819 0.05024 0.05981 0.06050 0.07993 0.10669 0.11368 0.11373 0.11870 0.12057 0.12152 0.12462 0.12954 0.13143 0.13528 0.14458 0.15044 0.16533 0.17050 0.17127 0.18002 0.18490 0.18825 0.19090 0.19444 0.19736 0.21534 0.23016 0.23734 0.27684 0.28012 0.28814 0.31111 0.32210 0.33026 0.33097 0.33105 0.33289 0.33319 0.33558 0.34001 0.34107 0.34642 0.34906 0.35628 0.35769 0.35900 0.35992 0.36502 0.37806 0.41159 0.42383 0.45835 0.46394 0.46740 0.48241 0.51158 0.52207 0.76696 Angle between quadratic step and forces= 71.09 degrees. 1 2 3 0.00113929 0.00000122 0.00000000 0.00000083 0.00000052 0.00000052 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 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 2.65949 2.59937 2.31585 2.52832 2.75519 1.90749 2.87252 2.90674 2.90567 2.06365 2.63998 2.65048 2.06774 2.06742 2.06558 2.06656 2.06727 2.06711 2.62782 2.63168 2.04878 2.63028 2.04758 2.63774 2.04874 2.04791 2.05647 2.06306 2.06401 2.04531 2.11860 2.06704 2.09613 1.93619 1.94567 1.88690 1.93842 1.87918 1.87439 2.13659 2.11247 2.03409 1.93614 1.92357 1.93889 1.88455 1.88942 1.88963 1.94068 1.92163 1.94190 1.88815 1.88721 1.88235 2.09359 2.04554 2.14284 2.12488 2.07498 2.08333 2.08416 2.07834 2.12068 2.09615 2.09069 2.09634 2.08423 2.09399 2.10496 2.15018 1.93831 2.19467 1.88824 1.93491 1.93911 1.90008 1.90131 1.89954 1.47878 -1.71420 0.05827 -3.08979 3.13041 -0.01785 0.04594 -3.10231 3.12534 1.04306 -1.07158 -0.07433 -2.15661 2.01195 -1.99395 1.13697 2.11915 -1.03311 0.06279 -3.08947 -1.10641 3.09049 0.99608 1.06778 -1.01850 -3.11290 3.11534 1.02906 -1.06535 -0.99117 -3.08360 1.11362 3.12319 1.03075 -1.05521 1.07272 -1.01972 -3.10568 -0.06050 3.13546 3.09131 0.00408 -3.13529 0.00504 -0.00376 3.13657 -3.08946 0.05295 -0.00083 3.14158 0.00024 -3.14029 -3.14008 0.00257 -0.00288 3.14079 3.13787 -0.00164 0.00317 -3.14051 -3.13949 0.00001 -0.00001 0.00002 -0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00007 -0.00001 -0.00005 -0.00002 -0.00001 -0.00001 0.00004 -0.00004 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00008 0.00012 0.00004 -0.00013 0.00018 -0.00003 -0.00002 0.00002 -0.00002 -0.00005 0.00004 0.00001 -0.00006 0.00003 0.00001 0.00003 -0.00001 0.00001 0.00002 -0.00004 0.00010 -0.00002 -0.00002 -0.00006 -0.00005 0.00006 -0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00002 0.00012 -0.00006 0.00003 -0.00006 -0.00001 0.00050 0.00049 0.00068 0.00096 0.00227 0.00255 -0.00270 -0.00241 -0.00135 -0.00144 -0.00147 0.00370 0.00361 0.00358 0.00153 0.00126 0.00152 0.00124 0.00146 0.00118 0.00007 0.00006 0.00002 0.00020 0.00018 0.00015 0.00017 0.00016 0.00013 0.00018 0.00022 0.00025 0.00023 0.00027 0.00030 0.00024 0.00027 0.00030 -0.00026 -0.00025 0.00001 0.00001 0.00026 0.00020 0.00000 -0.00006 -0.00000 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00004 0.00004 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00007 -0.00001 -0.00005 -0.00002 -0.00001 -0.00001 0.00004 -0.00004 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00008 0.00012 0.00004 -0.00013 0.00018 -0.00003 -0.00002 0.00002 -0.00002 -0.00005 0.00004 0.00001 -0.00006 0.00003 0.00001 0.00003 -0.00001 0.00001 0.00002 -0.00004 0.00010 -0.00002 -0.00002 -0.00006 -0.00005 0.00006 -0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00002 0.00012 -0.00006 0.00003 -0.00006 -0.00001 0.00050 0.00049 0.00068 0.00096 0.00227 0.00255 -0.00270 -0.00241 -0.00135 -0.00144 -0.00147 0.00370 0.00361 0.00358 0.00153 0.00126 0.00152 0.00124 0.00146 0.00118 0.00007 0.00006 0.00002 0.00020 0.00018 0.00015 0.00017 0.00016 0.00013 0.00018 0.00022 0.00025 0.00023 0.00027 0.00030 0.00024 0.00027 0.00030 -0.00026 -0.00025 0.00001 0.00001 0.00026 0.00020 0.00000 -0.00006 -0.00000 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00004 0.00004 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 2.65945 2.59944 2.31584 2.52827 2.75517 1.90748 2.87251 2.90678 2.90563 2.06367 2.64000 2.65050 2.06775 2.06743 2.06558 2.06656 2.06728 2.06711 2.62783 2.63169 2.04878 2.63028 2.04759 2.63776 2.04874 2.04792 2.05647 2.06309 2.06400 2.04531 2.11868 2.06716 2.09617 1.93606 1.94586 1.88687 1.93840 1.87920 1.87437 2.13654 2.11250 2.03410 1.93608 1.92360 1.93890 1.88457 1.88941 1.88964 1.94069 1.92160 1.94200 1.88813 1.88719 1.88230 2.09355 2.04560 2.14283 2.12487 2.07501 2.08331 2.08418 2.07834 2.12067 2.09616 2.09069 2.09634 2.08423 2.09398 2.10497 2.15019 1.93828 2.19469 1.88822 1.93503 1.93905 1.90011 1.90125 1.89953 1.47928 -1.71371 0.05895 -3.08883 3.13268 -0.01530 0.04325 -3.10473 3.12399 1.04162 -1.07305 -0.07062 -2.15300 2.01552 -1.99242 1.13823 2.12067 -1.03186 0.06424 -3.08829 -1.10634 3.09055 0.99611 1.06798 -1.01831 -3.11275 3.11551 1.02921 -1.06523 -0.99099 -3.08338 1.11387 3.12342 1.03102 -1.05491 1.07295 -1.01944 -3.10538 -0.06076 3.13521 3.09131 0.00409 -3.13503 0.00524 -0.00376 3.13651 -3.08947 0.05293 -0.00085 3.14155 0.00023 -3.14030 -3.14004 0.00262 -0.00288 3.14079 3.13789 -0.00163 0.00318 -3.14050 -3.13948 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.004645 0.001139 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.108561e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 412 A 398 A 398 624 412 52 52 906.2928698804 29 29 29 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0260843117 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.289059 0.000000 2.237096 2.282011 0.000000 2.916275 3.561979 4.241957 0.000000 2.428089 3.297445 4.329371 1.520072 0.000000 3.962805 3.697631 4.843088 1.538180 2.519430 0.000000 4.016024 5.060500 5.407853 1.537612 2.527152 2.535799 0.000000 1.407340 2.699833 3.534727 2.557164 1.397017 3.576407 3.635586 0.000000 3.681178 4.348550 5.660069 2.544844 1.402574 3.139514 3.099195 2.381213 0.000000 2.388194 3.421358 4.387027 3.847543 2.447187 4.751336 4.803984 1.390583 2.777937 0.000000 4.166196 4.838379 6.241992 3.834647 2.441740 4.424381 4.403893 2.760421 1.392627 2.407122 0.000000 3.667778 4.454107 5.708924 4.350722 2.830690 5.100215 5.118627 2.402538 2.416103 1.391883 1.395833 0.000000 1.375527 1.225495 1.337927 3.375680 3.187678 3.955704 4.711882 2.375218 4.443776 3.255159 4.981329 4.501519 0.000000 3.620495 2.824338 1.457985 5.265279 5.500656 5.528353 6.490414 4.805639 6.796941 5.607995 7.400600 6.886595 2.438780 0.000000 2.400483 3.164013 3.335184 1.092038 2.129610 2.139677 2.135594 2.613222 3.418069 4.002553 4.570951 4.808221 2.715374 4.361369 0.000000 4.720346 4.468648 5.832325 2.183097 2.805787 1.094200 2.801505 4.044954 2.904867 5.036120 4.161430 5.085483 4.834828 6.543990 3.059957 0.000000 4.619845 4.323782 5.146092 2.173876 3.468316 1.094034 2.768036 4.470275 4.152876 5.727623 5.478123 6.154806 4.496461 5.674932 2.467159 1.770056 0.000000 3.788973 2.924144 4.406763 2.184212 2.757799 1.093056 3.492169 3.491466 3.444485 4.572060 4.531896 5.012914 3.463990 4.922792 2.493214 1.772390 1.772395 0.000000 3.886556 5.385467 5.421371 2.185379 2.767368 3.493656 1.093574 3.593657 3.375080 4.662443 4.490585 5.039480 4.822100 6.641216 2.493047 3.809172 3.772060 4.339908 0.000000 4.658653 5.536310 5.675148 2.171908 3.472659 2.771729 1.093954 4.513827 4.124528 5.768140 5.463026 6.169135 5.171103 6.612725 2.457249 3.141022 2.553634 3.770519 1.771801 0.000000 4.774789 5.690309 6.329295 2.186479 2.823385 2.800424 1.093869 4.109799 2.872089 5.099883 4.152075 5.117993 5.497324 7.404413 3.059327 2.621892 3.127980 3.811226 1.771124 1.768309 0.000000 4.566538 5.094357 6.426609 2.732956 2.147519 3.021836 2.932449 3.367704 1.084167 3.862061 2.143741 3.394134 5.250283 7.499366 3.775113 2.460527 3.928591 3.545294 3.407159 3.865210 2.356523 0.000000 2.579242 3.588891 4.258214 4.695362 3.412999 5.613618 5.685404 2.138323 3.861026 1.083533 3.401087 2.165101 3.314229 5.431708 4.652754 5.999693 6.540631 5.329835 5.456754 6.597897 6.081281 4.945188 0.000000 5.250247 5.822583 7.315896 4.692675 3.417161 5.131321 5.090382 3.844523 2.148231 3.392014 1.084145 2.154553 6.042171 8.448025 5.525584 4.666638 6.165824 5.283925 5.207521 6.134729 4.632743 2.462880 4.304746 0.000000 4.535300 5.244028 6.488915 5.434430 3.914394 6.147385 6.166929 3.386410 3.401550 2.149208 2.159411 1.083709 5.324757 7.629350 5.870916 6.083365 7.213071 6.007129 6.035467 7.228854 6.117467 4.292256 2.499638 2.491477 0.000000 2.346925 3.156742 1.009400 4.442679 4.567435 5.284358 5.383557 3.750781 5.924491 4.601220 6.511087 5.954007 2.023598 2.149587 3.466816 6.277611 5.537755 5.029460 5.213202 5.623059 6.368664 6.694784 4.426972 7.595123 6.726314 0.000000 4.304346 3.872554 2.073760 6.005098 6.323785 6.367047 7.090112 5.603805 7.665357 6.405040 8.285124 7.733368 3.310156 1.088235 5.013879 7.418483 6.410228 5.856109 7.144974 7.123738 8.070588 8.365736 6.152582 9.350450 8.461220 2.310553 0.000000 4.016559 2.847660 2.109807 5.878336 5.896113 6.057815 7.212503 5.075064 7.091806 5.654164 7.532181 6.898726 2.764332 1.091725 5.084472 6.999075 6.321810 5.311934 7.383563 7.434249 8.056011 7.855933 5.353889 8.548549 7.530744 2.885310 1.773266 0.000000 4.020013 2.882005 2.113143 5.039404 5.500469 5.034927 6.271404 5.060949 6.774059 6.008221 7.520685 7.191231 2.778669 1.092226 4.177331 6.059417 5.037203 4.397820 6.584165 6.272704 7.154849 7.348415 6.004815 8.535402 8.008991 2.849284 1.774453 1.776168 0.000000 C11H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8865,-.6186,-.899;1.6897,-.5047,1.2415;3.0581,-.2024,-.5595;-.7061,1.7158,-.1787;-1.2184,.287,-.096;-.6477,2.3604,1.2167;-1.5526,2.5625,-1.1435;-.4202,-.8144,-.4142;-2.5289,.0117,.3214;-.8789,-2.1247,-.3344;-3.0112,-1.2917,.4097;-2.1856,-2.3675,.0791;1.8824,-.4406,.033;4.2673,.0338,.2202;.3113,1.6892,-.5745;-1.6478,2.4381,1.6536;-.2291,3.3689,1.1499;-.0223,1.7741,1.8949;-1.5803,2.1157,-2.1413;-1.1302,3.5677,-1.2312;-2.5818,2.6612,-.7861;-3.18,.8384,.5823;-.208,-2.9344,-.5957;-4.0302,-1.468,.735;-2.5527,-3.3851,.1439;3.0847,-.1391,-1.5666;5.0934,.1857,-.4718;4.4931,-.8239,.8567;4.1631,.9213,.8482; 0.9719468 0.5125982 0.3890699 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 398 RedAO= T EigKep= 1.11D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 412 412 412 412 412 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -633.648038341357 -633.648038341 1 6.308908050282e+02 -3.289930016879e+03 1.119114735081e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246378678 LenY= 4246208493 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 8972 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3187537197. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 79401 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.00D-14 1.11D-09 XBig12= 1.46D+02 5.56D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.00D-14 1.11D-09 XBig12= 1.87D+01 7.83D-01. 87 vectors produced by pass 2 Test12= 2.00D-14 1.11D-09 XBig12= 1.28D-01 3.12D-02. 87 vectors produced by pass 3 Test12= 2.00D-14 1.11D-09 XBig12= 3.52D-04 2.17D-03. 87 vectors produced by pass 4 Test12= 2.00D-14 1.11D-09 XBig12= 6.84D-07 6.79D-05. 73 vectors produced by pass 5 Test12= 2.00D-14 1.11D-09 XBig12= 1.01D-09 2.59D-06. 23 vectors produced by pass 6 Test12= 2.00D-14 1.11D-09 XBig12= 1.45D-12 1.11D-07. 3 vectors produced by pass 7 Test12= 2.00D-14 1.11D-09 XBig12= 1.81D-15 5.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 534 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.669 9.484 217.253 -17.378 2.018 166.751 229.426 7.042 220.960 -23.457 2.198 173.887 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18757.500S 2023-10-14T01:26:47.000 -19.17713 -19.11318 -14.34779 -10.33339 -10.23844 -10.19868 -10.18701 -10.17896 -10.17738 -10.17713 -10.17604 -10.17548 -10.15252 -10.15197 -1.12233 -1.03344 -0.94050 -0.86648 -0.80421 -0.76171 -0.73843 -0.71145 -0.67949 -0.63514 -0.62964 -0.59238 -0.57550 -0.55709 -0.50700 -0.50040 -0.49019 -0.46502 -0.45851 -0.44676 -0.44009 -0.43089 -0.42695 -0.41396 -0.40726 -0.39608 -0.38272 -0.38168 -0.36892 -0.36260 -0.33914 -0.33826 -0.32547 -0.31785 -0.30617 -0.27295 -0.25893 -0.25195 -0.02051 -0.01470 0.00415 0.01620 0.02155 0.02614 0.02854 0.03685 0.04173 0.04284 0.04531 0.05639 0.06003 0.06540 0.06851 0.07283 0.07767 0.08320 0.08931 0.09535 0.09884 0.10585 0.10920 0.11664 0.12035 0.12397 0.12584 0.12956 0.13358 0.14009 0.14616 0.15203 0.15551 0.16325 0.16516 0.17073 0.17781 0.18424 0.18684 0.19162 0.19465 0.19900 0.20491 0.20623 0.20706 0.21184 0.21460 0.21549 0.22506 0.22826 0.23193 0.23345 0.23389 0.23718 0.24267 0.24753 0.25418 0.25520 0.26057 0.26548 0.26717 0.27036 0.27616 0.28253 0.28615 0.28807 0.29357 0.30152 0.30568 0.31026 0.31475 0.31857 0.32720 0.33309 0.33959 0.34760 0.35671 0.36929 0.37743 0.38165 0.39060 0.40518 0.42278 0.42811 0.43551 0.44067 0.45395 0.45748 0.47230 0.47918 0.49580 0.50675 0.51385 0.52356 0.53652 0.53996 0.54429 0.56244 0.56331 0.57112 0.57500 0.58425 0.59132 0.60154 0.61338 0.62219 0.62676 0.63483 0.64638 0.65232 0.66092 0.66611 0.67103 0.67750 0.68454 0.68791 0.69882 0.70891 0.71003 0.71483 0.72022 0.72852 0.73540 0.74679 0.75540 0.76761 0.77801 0.78250 0.78674 0.79505 0.81842 0.83763 0.84521 0.84647 0.86163 0.86825 0.87287 0.90119 0.91116 0.91698 0.92585 0.94314 0.96660 0.98229 1.00594 1.02690 1.03069 1.04371 1.05415 1.06344 1.07425 1.08573 1.09117 1.11597 1.12919 1.13564 1.14728 1.16034 1.20890 1.21049 1.22861 1.23321 1.24639 1.26726 1.28692 1.32049 1.34018 1.34263 1.37738 1.40700 1.42577 1.44058 1.45036 1.46219 1.47852 1.49365 1.49511 1.50559 1.50828 1.52440 1.54033 1.54568 1.54976 1.55902 1.56633 1.56906 1.58023 1.59741 1.61145 1.62040 1.63523 1.64237 1.65393 1.66542 1.67368 1.69016 1.69809 1.70403 1.71591 1.75136 1.75250 1.77072 1.77794 1.78248 1.79641 1.80102 1.81507 1.82922 1.83651 1.85247 1.87207 1.89861 1.90305 1.91580 1.92481 1.93471 1.95347 1.96404 1.97901 1.98760 2.01272 2.02201 2.04436 2.06204 2.06788 2.07279 2.08856 2.10484 2.11769 2.13678 2.15358 2.18103 2.19712 2.22793 2.26392 2.29585 2.30476 2.31466 2.34982 2.37107 2.40432 2.41035 2.41881 2.43055 2.44633 2.48404 2.49230 2.51007 2.52343 2.52633 2.53474 2.54725 2.56415 2.58519 2.59587 2.60528 2.61157 2.61561 2.64884 2.65530 2.66200 2.69400 2.70095 2.70271 2.71784 2.72541 2.74196 2.75721 2.76516 2.78203 2.78911 2.80176 2.81394 2.82843 2.84510 2.85850 2.88020 2.89551 2.89910 2.92058 2.93375 2.95264 2.96971 2.97923 2.99541 2.99697 3.04270 3.06788 3.09213 3.12628 3.13925 3.16236 3.20126 3.23184 3.28112 3.35637 3.37083 3.38919 3.40459 3.42837 3.46593 3.54635 3.56691 3.59621 3.64620 3.68448 3.75762 3.77140 3.79067 3.80300 3.82240 3.84718 3.86422 3.87464 3.94590 4.03957 4.04756 4.09366 4.13635 4.17474 4.20162 4.30032 4.38809 4.82370 4.84491 4.90040 5.08906 5.15887 5.20967 5.43612 5.73732 5.90697 23.57856 23.84673 23.85664 23.93026 23.93845 23.97368 23.97921 23.99522 24.07465 24.09640 24.19238 35.61226 49.94691 50.01791 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.104105 -0.421104 -0.340421 0.502473 1.373792 -0.649007 -0.681279 -1.328012 -0.710943 0.472975 -0.136805 -0.288681 0.004039 -0.285259 0.144476 0.156179 0.151523 0.147989 0.151669 0.152646 0.152800 0.168777 0.163011 0.163677 0.168237 0.343566 0.171817 0.176068 0.179901 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N C C C C C C C C C C C -0.104105 -0.421104 0.003145 0.646949 1.373792 -0.193315 -0.224164 -1.328012 -0.542166 0.635986 0.026872 -0.120444 0.004039 0.242527 -0.00000 7.57745101e-01 5.22019848e-01 -1.31665000e+00 2.29669200e+02 9.48361017e+00 2.17253424e+02 -1.73775353e+01 2.01809748e+00 1.66751345e+02 -13.8613 -11.0873 -6.3553 0.0005 0.0006 0.0009 31.4486 33.6172 51.2728 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.0984 33.2354 51.2047 59.0893 82.9092 118.3202 136.5573 210.0883 223.5080 249.7899 267.6046 274.2665 293.0769 358.9419 372.0786 379.9758 423.3763 497.2721 522.9522 567.1594 576.9917 630.5083 700.5480 739.8207 765.9900 768.7550 790.4618 855.7399 889.1297 903.1957 936.0981 944.9146 969.7270 974.7497 1004.5611 1047.3312 1087.0092 1092.6243 1113.0563 1122.7328 1157.1514 1168.9611 1184.7024 1193.5393 1216.4019 1236.1546 1279.2996 1303.7118 1317.6859 1342.1839 1386.7728 1394.7838 1411.6660 1453.5305 1473.5244 1473.8966 1477.2991 1481.0418 1488.0698 1489.5297 1492.5326 1514.4511 1531.7049 1616.5403 1643.4336 1688.6283 3018.5974 3022.2720 3045.9085 3060.1654 3083.0672 3087.7148 3091.5320 3095.1482 3104.7470 3153.6235 3169.3167 3179.8663 3188.3172 3198.5780 3619.1863 2.9724 3.6209 4.5085 1.5446 4.1599 3.4881 1.8959 3.5827 2.5195 1.2457 1.3223 2.6539 2.7607 3.5410 3.0971 1.3132 3.1230 3.6796 4.3441 3.4489 3.2734 6.7282 4.2913 3.6213 4.5149 2.2074 2.3524 4.0493 1.6716 2.6215 3.5921 1.1983 1.4989 1.3824 1.3016 2.2221 1.6653 3.4021 2.4636 2.3724 1.2809 1.2813 1.3633 1.7202 1.9890 2.4483 2.8178 1.7913 3.9159 1.3369 1.4983 1.2206 1.2183 1.2402 1.0480 1.0401 2.0226 1.0508 1.0708 1.1325 1.1513 1.8179 2.1930 6.1011 6.3957 9.6886 1.0343 1.0349 1.0354 1.0864 1.1027 1.1025 1.1018 1.1005 1.1059 1.1022 1.0868 1.0900 1.0938 1.0977 1.0791 0.0016 0.0024 0.0070 0.0032 0.0168 0.0288 0.0208 0.0932 0.0742 0.0458 0.0558 0.1176 0.1397 0.2688 0.2526 0.1117 0.3298 0.5361 0.7000 0.6536 0.6421 1.5759 1.2409 1.1678 1.5608 0.7686 0.8660 1.7471 0.7786 1.2600 1.8545 0.6304 0.8305 0.7738 0.7739 1.4361 1.1593 2.3930 1.7983 1.7619 1.0105 1.0316 1.1273 1.4438 1.7340 2.2042 2.7171 1.7938 4.0059 1.4189 1.6977 1.3991 1.4305 1.5438 1.3407 1.3312 2.6007 1.3580 1.3971 1.4804 1.5111 2.4566 3.0314 9.3937 10.1775 16.2771 5.5530 5.5692 5.6597 5.9942 6.1757 6.1928 6.2044 6.2115 6.2808 6.4587 6.4317 6.4937 6.5511 6.6169 8.3277 6.9540 0.6813 30.2767 8.0685 3.3885 5.9815 4.0548 1.0666 0.3120 0.6369 1.8062 3.0946 5.4831 4.2827 48.6554 127.1086 12.4111 17.4301 0.8365 5.8494 1.6375 1.7066 6.9791 6.8307 38.6783 68.8949 33.5467 20.6907 2.8660 7.8569 134.5266 1.3666 2.3983 13.8429 0.2995 23.9215 4.4270 56.6636 124.1211 5.9500 0.5892 0.3694 1.2391 6.6246 79.4729 625.8574 43.2895 43.2027 31.9106 1.6389 27.4096 8.5553 1.6242 92.6231 2.2626 19.6409 71.4841 7.4902 8.1414 36.6668 36.8250 352.1154 98.1884 2.7928 0.5379 988.2508 48.3515 42.3177 48.0674 1.2883 3.9609 87.2294 77.1837 92.0778 33.4861 15.9930 1.8389 9.5126 23.2644 9.1591 153.5453 0.00 -0.01 0.00 -0.01 -0.14 0.01 -0.02 0.06 0.04 -0.00 -0.00 -0.11 -0.01 0.00 -0.07 0.25 -0.07 -0.08 -0.13 0.07 0.07 -0.01 -0.01 -0.01 -0.01 0.01 -0.06 0.00 -0.01 0.04 -0.00 0.01 -0.00 0.00 0.00 0.05 -0.01 -0.03 0.02 -0.04 0.11 0.07 -0.07 -0.02 -0.27 0.32 -0.09 0.09 0.24 -0.07 -0.10 0.36 -0.11 -0.22 -0.34 0.10 0.07 -0.09 0.05 0.03 -0.06 0.12 0.26 -0.02 0.02 -0.09 0.01 -0.02 0.08 -0.00 0.02 0.00 0.00 0.00 0.09 -0.03 0.21 0.05 -0.04 0.15 0.08 -0.02 0.11 0.06 -0.09 0.10 0.08 -0.01 -0.15 0.00 -0.03 0.13 0.00 -0.03 0.01 -0.02 0.11 -0.07 0.05 0.04 -0.05 0.03 0.09 -0.07 0.05 0.17 -0.03 0.02 -0.02 -0.08 0.00 0.02 0.01 0.01 -0.09 -0.06 -0.03 -0.05 0.04 -0.02 -0.11 0.00 -0.05 -0.03 0.01 -0.00 -0.07 0.26 -0.03 0.12 -0.11 0.08 0.08 -0.02 0.01 0.14 -0.09 0.06 0.03 -0.10 0.07 0.19 -0.03 0.02 0.22 -0.05 0.04 0.16 0.01 -0.02 0.07 0.04 0.03 -0.13 -0.09 -0.05 -0.06 0.09 -0.04 -0.16 0.02 -0.08 -0.05 -0.01 -0.02 -0.05 0.11 -0.04 -0.07 0.43 0.19 -0.13 0.41 -0.26 0.01 -0.03 0.00 -0.07 0.38 0.01 0.02 -0.08 0.01 -0.02 -0.01 -0.03 -0.01 -0.02 -0.04 0.14 -0.09 0.00 -0.12 0.05 0.12 0.00 -0.01 -0.01 -0.01 -0.03 -0.04 0.01 -0.02 -0.01 -0.00 -0.03 -0.04 0.01 -0.03 -0.03 -0.01 0.10 0.01 0.04 -0.17 0.01 -0.06 -0.00 -0.14 0.18 -0.12 0.11 0.12 -0.08 0.01 0.21 -0.12 -0.10 -0.26 0.09 0.10 -0.10 0.04 0.11 -0.07 0.07 0.25 -0.02 -0.04 -0.05 0.03 -0.01 0.01 -0.00 -0.04 -0.05 0.02 -0.03 -0.02 0.11 -0.50 -0.01 0.04 -0.20 0.01 0.00 -0.18 0.01 0.08 -0.17 0.01 -0.00 -0.04 0.00 -0.01 0.02 0.00 -0.04 0.16 0.00 0.03 -0.02 -0.00 0.01 -0.02 0.01 0.02 -0.01 -0.01 0.05 -0.02 -0.02 -0.00 -0.03 0.00 0.01 0.00 0.01 -0.02 -0.02 0.00 -0.01 0.01 0.01 -0.03 -0.00 0.00 -0.01 0.04 0.00 0.00 -0.04 -0.00 0.03 -0.04 0.01 0.02 0.01 -0.02 0.04 -0.02 -0.01 0.01 -0.01 0.01 0.06 -0.03 -0.01 0.06 -0.03 -0.02 0.05 -0.01 -0.03 0.02 0.01 0.01 -0.04 -0.03 -0.00 -0.01 0.02 0.01 -0.04 0.00 -0.00 0.01 -0.08 -0.01 -0.10 0.46 -0.01 0.23 -0.32 -0.45 -0.10 -0.38 0.45 -0.00 0.02 -0.12 -0.15 0.01 -0.06 -0.00 -0.02 0.05 0.03 0.00 -0.01 0.05 -0.00 0.05 0.06 0.09 -0.06 -0.03 -0.08 -0.04 -0.00 0.01 -0.12 0.11 -0.02 0.21 -0.02 0.01 -0.19 0.10 -0.02 0.18 0.03 -0.00 -0.04 -0.06 0.00 -0.05 -0.09 -0.01 0.18 0.02 0.00 -0.05 0.08 0.11 -0.03 0.05 0.09 -0.13 0.09 0.14 -0.04 -0.04 -0.13 -0.01 -0.07 -0.07 -0.10 -0.02 -0.11 -0.01 0.15 -0.02 0.36 -0.06 0.02 -0.32 0.15 -0.03 0.33 0.02 0.00 -0.08 0.09 -0.01 0.06 -0.01 -0.03 0.27 -0.16 -0.01 0.21 -0.15 -0.01 0.16 -0.01 0.01 -0.11 -0.10 0.01 -0.08 -0.01 -0.02 -0.01 0.02 0.00 -0.01 -0.02 0.01 -0.12 -0.08 -0.14 0.07 0.13 0.13 0.01 -0.00 0.01 -0.08 -0.01 0.01 -0.09 0.06 -0.00 0.10 0.05 -0.01 0.08 0.09 -0.01 0.20 -0.04 -0.00 -0.07 -0.07 0.00 0.08 0.05 0.01 0.07 -0.12 -0.11 -0.03 0.00 -0.17 0.22 -0.19 -0.26 0.07 0.25 0.27 -0.06 0.15 0.14 0.20 0.09 0.08 -0.10 -0.02 0.01 -0.14 0.09 -0.00 0.17 0.07 -0.01 0.14 0.15 -0.02 0.37 0.06 -0.02 -0.01 -0.03 0.09 0.14 -0.06 -0.02 0.05 -0.16 -0.04 0.12 -0.01 -0.01 -0.00 -0.01 -0.02 0.00 -0.05 0.22 0.01 0.02 -0.02 -0.01 -0.00 -0.01 -0.01 0.02 -0.03 -0.00 0.04 -0.01 -0.02 -0.01 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.02 0.06 0.00 0.02 -0.10 -0.01 0.02 -0.04 0.00 0.02 -0.00 -0.01 0.05 -0.04 -0.00 0.00 -0.04 -0.00 0.06 -0.01 -0.02 0.06 -0.02 -0.01 0.04 0.00 -0.03 -0.00 -0.01 -0.00 -0.00 -0.02 0.01 0.00 -0.01 0.01 -0.00 -0.01 0.02 -0.04 0.14 0.00 0.11 -0.66 -0.01 -0.40 -0.04 0.23 0.40 0.11 -0.24 -0.08 0.19 0.03 -0.06 0.00 0.03 -0.06 -0.07 -0.00 0.02 -0.03 0.03 -0.09 0.00 0.07 0.17 0.06 -0.03 0.17 0.01 -0.05 -0.05 0.05 0.05 -0.09 -0.08 0.02 0.08 0.01 0.01 0.00 -0.14 -0.05 0.09 -0.08 -0.03 -0.07 0.04 0.03 -0.05 -0.00 -0.06 0.01 -0.18 0.02 0.19 0.30 -0.02 0.37 -0.03 -0.13 0.07 -0.00 0.01 0.12 -0.08 -0.01 0.33 -0.07 -0.14 0.18 0.20 -0.08 -0.16 -0.13 0.00 0.15 0.08 0.01 -0.00 -0.22 -0.10 0.15 -0.11 -0.05 -0.13 0.09 0.00 -0.09 0.07 -0.09 0.05 -0.00 -0.09 -0.08 -0.03 -0.03 0.02 0.01 0.07 -0.01 -0.01 0.11 -0.02 -0.02 0.06 -0.03 0.00 -0.08 -0.04 0.01 -0.08 -0.01 -0.09 -0.04 0.01 0.08 -0.04 -0.02 0.01 -0.06 0.01 -0.01 0.04 -0.04 0.01 -0.13 0.04 -0.01 0.12 -0.00 -0.00 -0.03 -0.00 -0.00 0.12 0.08 0.02 -0.11 -0.02 -0.00 -0.07 -0.04 0.10 -0.13 0.21 -0.17 0.06 -0.21 -0.26 -0.02 0.24 0.30 -0.14 -0.12 0.16 0.25 -0.07 -0.14 -0.19 0.03 -0.01 0.11 -0.05 0.02 -0.19 0.09 -0.03 0.27 -0.00 -0.00 -0.03 -0.12 -0.04 0.06 -0.03 0.03 -0.24 0.20 0.04 -0.13 0.16 0.03 -0.11 0.01 -0.00 0.01 -0.04 -0.01 0.03 -0.02 -0.00 0.03 0.01 0.00 -0.01 0.00 0.00 -0.03 -0.05 -0.03 0.01 0.04 0.03 -0.01 -0.00 0.00 -0.03 0.01 0.00 -0.01 -0.00 0.00 -0.04 0.02 -0.00 0.04 0.02 -0.00 0.01 -0.01 -0.00 0.04 0.03 0.01 -0.05 0.01 0.00 0.02 -0.02 -0.35 0.11 -0.36 0.11 0.01 0.20 0.14 -0.08 -0.32 -0.18 0.09 0.31 -0.12 -0.33 0.15 0.40 0.20 0.01 0.00 -0.01 -0.01 0.00 -0.06 0.04 -0.00 0.08 0.02 -0.00 0.03 -0.06 -0.03 0.03 -0.02 0.01 -0.11 0.08 0.02 -0.06 0.07 0.02 -0.05 -0.00 -0.00 -0.01 -0.09 -0.01 0.02 -0.04 -0.01 0.02 0.02 0.02 0.02 0.03 0.01 0.01 0.03 0.03 0.01 0.00 -0.02 0.00 0.01 0.00 -0.00 0.02 0.00 -0.02 0.03 -0.00 0.02 0.02 0.00 -0.04 0.03 -0.01 0.01 -0.04 -0.01 0.02 -0.00 0.00 -0.05 0.02 0.04 0.01 0.09 -0.32 0.20 -0.34 0.18 -0.05 0.36 0.25 -0.11 0.32 0.14 -0.08 -0.23 0.10 0.25 -0.10 -0.34 -0.20 0.01 -0.01 -0.02 0.05 0.00 0.05 0.01 0.01 -0.07 0.03 -0.00 0.02 -0.08 -0.04 0.02 -0.05 -0.00 -0.11 0.04 0.01 -0.06 0.04 0.01 -0.06 0.03 -0.13 -0.02 -0.13 -0.03 0.01 -0.05 0.02 0.03 0.02 0.05 0.03 0.06 0.01 0.00 -0.04 0.18 -0.02 -0.03 0.09 0.10 0.03 -0.03 -0.02 0.06 -0.02 -0.04 0.04 -0.03 0.03 0.05 -0.03 -0.06 0.05 -0.04 0.01 -0.04 -0.05 0.03 0.01 0.01 -0.08 0.02 0.08 0.02 -0.11 0.52 -0.23 0.25 0.06 -0.09 -0.33 0.11 0.19 -0.21 0.09 0.10 0.03 0.06 0.05 0.03 0.17 0.25 0.04 -0.03 -0.05 0.07 -0.02 0.06 0.03 -0.01 -0.10 0.05 -0.04 0.04 -0.07 -0.17 0.02 -0.05 -0.02 -0.16 0.06 0.02 -0.08 0.09 0.03 -0.10 -0.01 -0.09 0.04 0.14 0.02 -0.01 0.01 0.02 -0.05 -0.04 0.03 -0.03 -0.05 -0.01 -0.01 -0.02 0.12 -0.07 0.07 0.21 0.02 -0.03 -0.03 0.03 -0.03 -0.08 0.03 -0.04 -0.04 -0.04 -0.01 -0.10 0.05 -0.02 -0.08 -0.03 0.03 -0.02 -0.03 -0.06 -0.01 0.07 -0.03 -0.02 -0.02 0.02 -0.10 0.06 -0.28 0.22 -0.20 0.22 0.33 -0.10 0.14 0.41 -0.07 0.14 0.20 0.26 0.04 0.20 -0.05 -0.06 -0.10 0.04 -0.02 -0.01 -0.08 0.01 -0.11 0.09 -0.01 -0.09 -0.07 0.07 -0.05 -0.05 0.02 -0.02 0.16 -0.15 -0.02 0.09 -0.11 -0.02 0.07 -0.02 -0.01 0.02 -0.03 0.00 0.00 -0.07 -0.02 -0.04 0.00 0.03 -0.12 0.06 0.02 0.03 -0.06 -0.13 -0.05 -0.01 0.10 -0.06 0.04 -0.00 0.12 0.13 0.01 0.21 0.10 -0.01 0.16 0.05 0.02 -0.08 0.01 0.01 -0.16 -0.04 -0.00 -0.00 -0.10 -0.03 -0.02 0.00 0.06 -0.12 -0.09 -0.21 -0.10 -0.07 -0.12 0.14 -0.11 -0.24 -0.10 -0.10 0.15 -0.08 0.06 0.08 -0.04 0.02 0.16 0.01 0.17 -0.00 0.34 0.16 0.01 0.25 0.01 0.03 -0.21 -0.09 0.03 -0.38 -0.11 0.10 -0.03 -0.08 -0.02 0.01 -0.13 -0.04 -0.02 -0.12 -0.04 -0.00 0.01 0.03 -0.08 -0.12 -0.05 -0.09 0.13 0.05 0.08 -0.06 -0.03 -0.01 -0.06 -0.03 0.04 0.00 -0.01 -0.03 0.03 0.06 -0.02 0.00 0.00 0.02 -0.05 -0.04 0.11 -0.02 0.01 0.10 -0.10 -0.03 -0.01 -0.08 0.00 -0.02 0.05 -0.01 -0.05 0.21 0.07 0.01 -0.07 -0.08 -0.02 0.03 -0.02 0.04 -0.02 -0.01 -0.07 0.06 0.01 -0.07 0.06 0.12 -0.05 0.11 0.03 0.06 0.01 0.12 -0.07 -0.01 -0.02 0.16 -0.04 -0.02 0.15 -0.13 -0.04 -0.08 -0.07 -0.01 -0.11 0.30 -0.59 0.04 0.14 0.04 -0.08 0.28 0.11 0.05 0.26 0.11 -0.05 0.01 -0.01 -0.02 -0.05 0.03 -0.02 0.05 -0.05 0.02 0.00 -0.03 -0.01 -0.00 -0.03 0.00 -0.01 0.01 -0.03 0.01 0.02 0.03 0.00 -0.03 -0.01 -0.00 -0.01 0.02 -0.02 -0.02 0.02 -0.03 -0.00 0.00 -0.04 -0.01 0.00 0.01 0.05 -0.01 0.07 -0.02 -0.00 0.00 -0.03 -0.01 -0.02 0.01 -0.04 -0.04 0.02 -0.07 -0.00 0.06 0.00 -0.00 0.07 0.00 0.03 0.02 0.08 0.01 0.02 0.04 0.02 -0.00 0.02 -0.04 -0.04 0.04 -0.04 0.01 -0.01 -0.04 -0.00 -0.00 -0.14 0.93 0.07 0.04 0.02 -0.03 0.10 -0.06 -0.08 0.10 -0.06 0.07 -0.04 0.21 0.01 0.03 -0.01 0.02 -0.02 -0.01 -0.00 0.12 -0.14 -0.05 0.04 -0.09 -0.02 -0.08 0.01 -0.14 0.04 -0.03 0.16 0.01 -0.08 -0.01 0.04 0.03 -0.01 -0.01 -0.09 -0.00 -0.01 0.06 0.00 -0.04 0.02 0.02 -0.01 0.04 0.01 -0.03 0.00 -0.00 0.11 -0.11 -0.05 -0.16 -0.03 -0.32 -0.22 0.06 -0.26 -0.11 0.23 0.07 -0.11 0.21 0.06 0.00 0.00 0.35 0.09 -0.11 0.34 0.09 0.06 -0.01 -0.07 -0.14 0.02 -0.01 0.09 0.00 -0.11 0.04 0.04 0.04 -0.30 -0.02 -0.02 0.00 0.00 -0.02 0.02 0.02 -0.05 0.01 -0.02 -0.03 -0.00 0.06 -0.12 -0.02 -0.08 0.03 0.01 -0.03 0.02 0.00 -0.05 0.05 0.01 0.15 -0.02 -0.05 -0.04 -0.01 0.03 -0.01 0.08 -0.02 0.33 -0.04 0.03 -0.15 -0.01 0.00 -0.10 0.08 0.00 0.12 0.02 -0.00 -0.02 0.00 0.00 -0.06 0.02 0.00 0.00 0.01 0.00 -0.07 -0.05 -0.11 -0.10 -0.03 -0.03 0.06 -0.06 -0.09 -0.04 -0.02 0.09 -0.04 -0.00 0.03 0.05 -0.00 0.03 0.01 -0.19 0.03 -0.54 -0.13 0.04 -0.53 0.07 -0.00 0.11 -0.06 0.02 -0.21 0.05 0.02 -0.03 0.04 0.01 0.02 0.01 -0.00 0.00 0.01 0.00 0.00 0.04 -0.18 0.00 -0.01 0.01 -0.00 -0.01 0.02 -0.01 0.05 -0.15 -0.02 -0.14 0.04 0.03 -0.04 -0.06 -0.13 0.06 -0.10 0.13 -0.01 0.16 -0.01 -0.16 0.05 0.06 0.09 0.21 -0.01 -0.03 0.00 0.00 0.14 0.14 -0.04 0.01 -0.06 -0.00 -0.01 -0.00 -0.00 0.04 -0.29 -0.03 -0.10 -0.11 -0.25 -0.16 -0.02 -0.22 -0.05 0.10 0.01 -0.03 0.05 0.07 0.02 -0.07 0.26 0.09 -0.17 0.25 -0.19 0.02 0.10 0.17 0.27 0.01 0.00 -0.19 -0.00 0.26 0.09 -0.06 -0.02 0.05 -0.01 -0.00 -0.01 0.01 -0.03 -0.01 -0.01 -0.01 -0.00 0.00 0.03 -0.00 -0.04 0.03 0.01 0.03 -0.02 -0.00 0.01 -0.11 -0.05 -0.01 0.07 -0.06 0.23 -0.01 -0.05 -0.05 -0.02 0.07 -0.05 0.04 -0.02 -0.04 0.03 0.01 0.10 -0.01 -0.00 -0.16 -0.07 0.04 -0.17 0.09 0.05 0.21 0.00 -0.01 0.03 -0.03 -0.01 -0.01 -0.12 -0.04 -0.05 0.02 -0.02 0.02 0.03 -0.07 -0.05 0.00 -0.10 -0.11 0.04 0.18 -0.10 0.16 0.01 0.10 -0.05 0.21 -0.15 0.02 0.06 -0.08 -0.12 -0.03 -0.33 -0.17 0.03 -0.50 0.13 0.04 0.38 -0.05 0.00 0.01 -0.03 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.08 -0.01 0.00 0.03 0.01 -0.01 0.02 0.00 0.03 0.23 0.12 -0.09 0.04 0.13 0.06 -0.01 -0.03 -0.03 0.00 -0.01 0.00 -0.11 0.08 -0.00 0.03 -0.06 0.05 -0.11 0.05 -0.03 -0.02 -0.09 -0.09 -0.02 -0.15 0.09 -0.02 -0.00 -0.02 0.07 0.01 0.03 0.22 0.07 -0.10 -0.14 -0.25 -0.29 -0.12 0.03 0.30 -0.15 -0.12 0.02 -0.14 -0.05 0.03 -0.26 0.09 -0.11 0.06 -0.24 0.24 -0.09 -0.15 0.07 -0.01 0.15 -0.08 -0.07 -0.01 -0.19 0.07 -0.18 0.18 0.06 0.01 0.03 0.04 0.01 -0.02 0.10 0.02 0.02 0.09 0.02 0.02 0.23 0.07 -0.06 -0.06 -0.01 0.05 -0.04 -0.00 -0.06 0.03 0.02 -0.01 0.13 -0.03 0.01 0.01 -0.01 -0.02 0.01 -0.00 0.01 0.23 0.13 -0.02 0.09 -0.26 -0.07 -0.13 0.26 0.08 -0.25 -0.14 0.12 -0.15 0.01 0.02 0.08 0.02 0.07 -0.16 -0.03 -0.06 0.03 0.04 -0.02 -0.02 -0.04 -0.06 -0.00 -0.00 0.03 -0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.00 0.01 0.00 0.02 -0.01 0.04 0.14 -0.17 -0.21 -0.25 0.17 0.03 -0.29 0.03 0.10 0.12 -0.11 -0.18 -0.16 -0.06 -0.07 -0.07 -0.02 0.04 -0.23 -0.04 -0.05 -0.22 -0.05 -0.05 0.07 0.01 0.28 -0.18 -0.04 -0.06 0.09 0.02 -0.18 0.01 0.00 0.00 -0.05 0.01 -0.14 0.00 0.01 0.02 0.01 -0.01 0.00 0.01 -0.01 0.05 0.02 0.00 0.07 -0.03 -0.02 -0.12 -0.04 0.01 -0.13 0.02 -0.01 0.07 0.10 0.04 -0.01 -0.02 -0.00 -0.02 0.01 0.00 0.03 0.01 0.04 0.03 0.00 0.01 -0.02 0.02 0.03 0.02 -0.01 -0.04 0.02 -0.03 0.01 -0.04 0.01 -0.04 0.03 0.16 -0.02 0.48 0.04 -0.03 0.12 0.04 -0.01 0.13 0.13 -0.02 0.47 0.05 -0.04 -0.19 0.18 0.03 0.23 -0.20 -0.03 0.01 -0.19 -0.05 0.02 -0.09 -0.02 0.04 0.02 -0.01 -0.03 -0.01 -0.01 0.03 -0.17 -0.10 0.06 0.06 0.06 -0.06 -0.03 -0.05 -0.07 0.03 -0.07 0.07 -0.05 0.10 0.05 0.21 -0.04 -0.06 -0.12 0.16 0.02 0.13 0.02 -0.07 -0.04 -0.10 0.02 -0.05 0.02 -0.03 0.04 0.01 0.02 -0.16 -0.03 0.07 0.08 0.15 0.14 0.07 -0.12 -0.39 0.10 0.03 -0.13 0.15 -0.00 0.04 0.29 -0.17 0.21 -0.02 0.15 -0.12 0.23 -0.07 0.04 0.02 0.29 0.00 0.12 0.27 0.03 0.02 -0.11 0.08 0.05 -0.01 0.03 -0.00 0.00 -0.03 0.09 0.02 0.02 0.07 0.02 0.01 0.02 -0.10 0.01 0.02 -0.14 -0.00 0.03 -0.10 -0.02 0.00 0.00 -0.00 0.05 -0.01 0.18 0.00 -0.01 -0.03 -0.01 0.02 -0.02 -0.03 0.00 -0.08 -0.03 0.01 -0.06 0.00 -0.00 -0.01 0.01 -0.00 0.02 -0.03 0.01 -0.10 -0.08 0.45 0.01 0.00 -0.01 -0.00 -0.01 0.00 -0.05 -0.02 -0.06 -0.06 -0.01 -0.00 0.06 -0.03 -0.06 -0.03 -0.00 0.06 -0.03 0.03 0.00 0.03 -0.01 0.05 -0.03 -0.04 0.01 -0.07 0.17 -0.02 0.49 0.12 -0.03 0.36 0.13 -0.02 0.38 0.06 -0.23 -0.03 0.01 0.05 0.02 0.05 0.03 0.05 -0.10 0.00 -0.05 0.01 -0.05 -0.01 0.02 -0.06 -0.00 0.00 -0.05 0.01 0.01 0.00 -0.00 -0.06 0.00 -0.17 0.00 0.02 0.03 0.01 -0.01 0.01 0.03 -0.01 0.05 0.01 -0.01 0.07 0.01 0.00 0.02 -0.02 -0.00 0.00 0.04 0.01 0.11 -0.04 0.20 0.00 -0.00 -0.01 -0.00 0.02 0.01 0.02 0.01 0.05 0.04 0.00 0.01 -0.03 0.02 0.06 0.05 -0.00 -0.06 0.03 -0.04 0.00 -0.04 0.02 -0.06 0.03 -0.02 0.00 -0.04 -0.18 0.02 -0.54 -0.17 0.00 -0.48 -0.14 0.04 -0.50 0.02 -0.10 0.01 -0.02 0.02 -0.02 0.04 0.02 0.02 -0.02 0.01 -0.02 -0.03 -0.01 -0.08 0.07 0.01 -0.02 -0.05 -0.02 0.10 0.02 0.01 -0.01 -0.01 -0.03 -0.09 0.00 0.02 0.03 0.00 0.01 -0.01 0.09 -0.03 0.19 -0.00 -0.04 -0.01 0.01 0.02 -0.06 -0.10 -0.01 -0.09 0.02 0.06 -0.01 -0.07 0.02 -0.04 -0.01 -0.00 0.01 0.03 0.02 0.01 0.00 0.02 0.02 -0.00 0.02 0.03 0.00 0.03 0.04 -0.04 -0.00 -0.01 -0.05 0.03 -0.04 0.01 -0.04 0.03 0.21 -0.02 0.48 -0.02 -0.02 -0.03 0.11 -0.08 0.51 0.22 0.02 0.42 0.01 0.00 0.11 -0.14 -0.02 -0.16 0.12 0.02 -0.01 0.10 0.03 -0.02 -0.14 -0.01 0.19 0.02 0.01 -0.09 -0.03 -0.00 0.03 0.05 -0.05 -0.02 0.07 -0.10 -0.02 0.02 0.03 0.08 -0.04 0.03 -0.06 -0.04 -0.02 -0.07 0.12 -0.15 -0.00 0.05 0.07 -0.06 -0.12 -0.02 0.10 0.08 0.20 -0.02 -0.10 -0.04 -0.09 0.06 0.01 0.05 0.04 -0.00 -0.04 -0.02 0.02 -0.02 -0.03 0.05 0.06 -0.02 0.10 0.18 -0.10 0.11 -0.10 -0.03 0.04 -0.01 -0.02 0.04 -0.01 0.15 0.00 -0.43 0.12 0.01 0.35 -0.24 -0.04 -0.30 0.25 0.14 -0.10 0.10 0.03 0.04 -0.04 -0.01 -0.08 0.16 0.02 0.02 0.16 0.04 0.02 0.05 0.01 -0.03 0.01 0.00 -0.01 -0.01 -0.00 0.04 -0.02 0.04 0.00 -0.03 0.03 -0.07 -0.01 -0.00 -0.02 0.03 -0.02 0.04 0.04 -0.00 0.08 0.01 0.02 0.11 -0.04 -0.02 -0.11 0.03 -0.00 0.04 -0.03 -0.03 -0.03 0.00 0.00 -0.01 -0.04 -0.01 -0.01 -0.01 0.05 0.01 0.01 0.01 0.02 0.02 -0.01 -0.03 0.02 -0.02 -0.06 0.07 -0.10 0.08 -0.01 -0.01 -0.03 0.01 -0.03 -0.00 -0.23 0.02 -0.49 0.18 -0.06 0.57 -0.11 0.02 -0.36 0.04 -0.04 0.29 0.01 0.01 0.04 -0.09 -0.02 -0.08 0.02 0.00 -0.02 0.02 0.01 -0.02 -0.01 -0.00 0.06 0.01 0.00 -0.03 -0.01 -0.00 0.02 -0.06 0.19 0.05 0.03 0.02 0.02 -0.04 -0.02 -0.18 0.08 -0.04 0.15 -0.01 -0.03 -0.04 -0.00 -0.04 -0.03 0.06 -0.07 0.00 -0.09 -0.02 0.02 0.03 0.07 0.01 -0.03 -0.01 -0.03 0.00 0.00 0.01 -0.04 0.30 0.07 0.05 -0.07 0.04 0.10 -0.07 0.03 0.03 -0.30 -0.49 0.30 -0.35 0.28 0.04 -0.04 -0.10 0.00 -0.06 -0.07 0.08 -0.02 0.12 -0.05 -0.12 -0.12 -0.06 -0.08 0.08 0.00 0.07 -0.11 0.04 0.01 0.02 -0.04 -0.01 -0.05 0.05 0.01 -0.00 0.05 0.01 -0.00 -0.17 -0.03 -0.16 -0.04 -0.01 0.18 0.02 0.01 -0.18 -0.01 0.04 -0.01 0.01 -0.02 -0.05 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.02 -0.03 0.08 0.07 -0.06 0.03 0.02 0.01 -0.02 -0.04 -0.01 0.01 0.03 0.09 -0.05 0.03 0.00 0.12 0.15 0.03 0.02 0.01 0.07 0.05 0.03 0.02 0.08 0.04 -0.01 0.01 0.02 -0.06 -0.11 0.02 -0.06 0.05 -0.03 0.01 -0.03 0.02 -0.05 0.03 0.01 -0.02 -0.27 0.02 -0.01 0.03 -0.03 -0.04 0.02 0.17 0.06 0.21 -0.21 -0.05 -0.20 0.47 0.09 0.42 -0.23 -0.02 0.08 -0.20 -0.07 0.10 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.00 -0.04 0.00 -0.00 0.01 -0.07 0.05 0.01 0.05 -0.05 -0.05 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.12 -0.01 0.30 0.12 0.09 0.42 0.18 -0.05 0.09 0.12 -0.20 -0.36 -0.33 0.26 -0.17 -0.07 0.02 0.20 0.19 -0.15 0.37 -0.00 -0.01 0.02 0.01 -0.00 0.03 -0.01 0.00 -0.04 -0.01 0.00 -0.02 0.01 0.00 0.01 -0.02 -0.00 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.04 0.01 -0.10 -0.01 0.00 -0.03 0.03 0.10 0.05 0.00 -0.11 0.05 -0.00 0.00 -0.01 0.01 -0.00 0.04 0.01 -0.01 0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.13 0.02 -0.33 -0.05 -0.18 -0.07 -0.04 0.16 0.50 -0.11 -0.15 -0.03 0.09 0.14 -0.06 0.35 -0.23 0.31 -0.00 0.19 -0.06 -0.07 0.01 -0.20 -0.07 0.00 -0.21 0.04 -0.01 0.13 0.04 -0.01 0.15 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.03 -0.00 -0.00 0.02 -0.00 -0.00 -0.01 -0.01 0.00 -0.03 0.00 -0.00 0.02 0.02 0.03 0.01 -0.01 -0.03 0.01 0.01 -0.00 0.04 -0.03 0.00 -0.09 -0.03 0.01 -0.09 0.01 -0.00 0.04 0.03 -0.00 0.08 0.00 0.00 0.01 0.01 0.00 0.00 -0.06 0.00 -0.14 -0.02 -0.09 -0.06 -0.03 0.06 0.21 -0.06 -0.06 -0.01 0.05 0.05 -0.03 0.15 -0.09 0.11 -0.01 0.09 -0.04 0.18 -0.01 0.48 0.18 -0.02 0.51 -0.07 0.01 -0.19 -0.14 0.02 -0.45 -0.03 -0.01 -0.01 0.04 0.01 0.04 -0.02 -0.00 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 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.01 0.06 -0.01 0.00 -0.03 -0.03 0.01 -0.11 0.03 -0.00 0.09 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.03 0.01 0.02 0.02 0.01 -0.01 -0.04 0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.03 0.02 -0.01 0.01 -0.01 0.01 -0.15 0.01 -0.41 0.07 -0.01 0.23 0.21 -0.03 0.62 -0.17 0.03 -0.51 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.00 0.02 -0.05 -0.00 0.01 -0.08 -0.04 0.02 0.03 0.04 -0.02 0.05 0.04 0.00 -0.00 -0.02 -0.00 0.03 -0.12 -0.02 -0.10 0.03 0.03 0.18 -0.00 -0.06 0.00 0.15 0.01 0.03 0.01 0.01 -0.03 -0.01 -0.01 -0.07 -0.28 -0.01 -0.03 -0.15 -0.12 -0.04 0.09 0.26 -0.08 -0.10 -0.05 -0.04 -0.13 0.08 -0.21 0.13 -0.16 0.05 -0.19 0.10 -0.17 -0.32 0.06 -0.38 -0.22 0.12 0.21 -0.09 -0.08 -0.20 0.24 0.08 0.04 0.01 0.02 -0.06 -0.01 -0.04 -0.00 -0.00 -0.02 -0.00 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 -0.00 0.00 0.04 0.01 0.02 -0.07 -0.03 0.02 -0.06 0.00 0.02 0.03 0.04 -0.02 0.05 0.04 -0.00 -0.04 0.02 0.01 0.08 -0.02 -0.02 0.10 -0.03 -0.03 -0.07 0.05 0.02 -0.03 -0.05 0.01 0.05 0.01 0.02 -0.05 -0.01 -0.02 -0.10 -0.38 -0.01 -0.03 -0.15 -0.13 -0.06 0.09 0.24 -0.09 -0.08 -0.01 -0.08 -0.11 0.06 -0.23 0.14 -0.13 0.06 -0.20 0.12 0.19 0.08 -0.08 0.39 0.23 -0.12 -0.12 0.41 0.07 -0.10 -0.03 0.03 0.09 0.02 0.03 -0.07 -0.01 -0.05 -0.01 -0.00 -0.03 -0.02 0.00 -0.03 -0.09 -0.02 -0.05 -0.03 -0.01 0.03 0.18 0.04 0.08 0.05 0.03 -0.01 0.03 0.11 -0.00 -0.02 -0.06 0.03 -0.05 -0.06 -0.01 -0.12 0.01 0.03 0.04 -0.08 -0.02 0.02 -0.08 -0.01 -0.04 -0.02 0.01 0.03 0.10 -0.01 0.18 0.03 0.06 -0.19 -0.04 -0.09 0.07 0.21 0.00 0.01 0.16 0.06 0.02 -0.10 -0.31 0.08 0.14 0.10 0.02 0.17 -0.12 0.25 -0.16 0.21 -0.03 0.19 -0.05 -0.05 -0.17 0.03 -0.01 -0.10 0.00 -0.03 -0.08 -0.00 -0.06 0.14 0.02 0.37 0.07 0.10 -0.26 -0.05 -0.18 -0.05 -0.02 -0.11 -0.06 0.00 -0.12 0.10 0.01 0.00 0.02 0.00 -0.00 -0.08 -0.01 -0.03 -0.04 0.03 -0.04 -0.02 0.17 0.03 0.01 -0.06 0.05 0.02 -0.05 -0.02 -0.02 0.07 0.02 0.03 -0.12 -0.02 0.09 -0.12 -0.03 -0.02 0.01 0.01 -0.04 0.06 0.02 -0.09 -0.02 -0.03 0.08 0.02 0.03 -0.06 -0.07 -0.08 -0.03 0.11 -0.08 -0.07 -0.05 -0.27 0.03 0.18 0.23 -0.08 0.10 -0.08 0.06 -0.05 0.15 0.08 -0.03 0.14 -0.21 -0.35 0.09 0.07 -0.14 -0.03 -0.05 0.22 0.02 -0.45 0.21 0.16 -0.17 -0.04 -0.04 0.13 0.03 0.10 0.01 0.01 0.05 0.01 -0.01 0.05 0.02 0.00 -0.01 0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.08 -0.01 0.26 -0.03 0.03 -0.06 0.05 0.02 -0.13 -0.11 -0.02 -0.09 0.00 0.01 0.02 0.01 -0.03 0.01 0.02 -0.02 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.00 -0.01 0.02 0.00 0.01 0.14 -0.05 0.41 -0.03 -0.28 -0.26 -0.01 0.06 0.24 -0.10 -0.22 -0.20 -0.12 0.31 -0.23 0.16 -0.10 0.23 -0.08 0.29 -0.08 -0.06 -0.06 -0.05 0.03 -0.01 -0.03 -0.01 0.05 -0.01 -0.10 0.04 0.05 -0.04 -0.01 -0.01 0.03 0.01 0.02 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -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 0.01 0.00 -0.03 0.14 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.10 -0.00 0.04 -0.32 -0.01 -0.40 -0.28 -0.42 0.50 -0.10 0.42 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.07 0.03 0.03 0.01 0.06 0.00 0.04 -0.02 -0.00 0.04 -0.02 -0.03 -0.00 -0.00 0.00 0.01 0.03 -0.00 -0.03 -0.04 0.01 -0.03 0.01 0.01 0.06 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.08 -0.11 0.02 -0.04 -0.04 -0.18 -0.10 0.03 -0.03 -0.05 0.04 0.13 -0.12 0.06 -0.06 -0.06 0.02 0.09 0.09 -0.07 0.15 -0.01 0.02 0.00 -0.40 -0.38 0.12 -0.06 0.23 0.03 0.59 -0.23 -0.21 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.09 -0.05 -0.03 -0.02 -0.03 0.01 -0.05 0.03 0.01 -0.05 0.03 0.03 -0.01 0.01 0.00 -0.03 -0.06 0.01 0.01 -0.01 -0.00 0.01 0.07 0.00 0.03 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.09 0.02 -0.03 0.04 0.03 0.22 0.12 -0.04 0.05 0.06 -0.06 -0.17 0.15 -0.07 0.07 0.08 -0.03 -0.12 -0.11 0.08 -0.18 -0.28 -0.29 0.09 -0.06 -0.07 0.02 -0.07 0.69 0.06 0.24 -0.09 -0.08 -0.03 -0.01 0.01 0.02 0.00 0.02 -0.02 -0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.02 0.02 0.01 -0.09 -0.01 -0.00 0.16 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.03 0.01 -0.00 0.04 0.01 -0.14 -0.00 -0.02 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.05 0.04 -0.02 -0.01 -0.00 -0.00 0.00 -0.07 -0.00 0.01 0.00 -0.00 -0.40 -0.08 0.16 0.41 0.08 0.34 -0.47 0.01 0.06 -0.43 -0.19 0.07 0.07 0.01 -0.01 0.00 -0.00 0.02 0.00 -0.00 -0.01 0.05 -0.13 -0.02 -0.00 0.15 0.01 -0.06 0.06 0.01 -0.05 0.05 0.03 -0.07 0.04 0.03 0.07 0.03 -0.02 0.00 -0.06 -0.00 -0.04 -0.06 0.01 0.01 0.02 -0.00 -0.04 -0.01 -0.02 0.00 0.00 -0.00 0.02 -0.48 -0.06 0.04 -0.03 0.24 0.12 -0.02 0.12 0.03 -0.12 -0.21 0.13 -0.13 0.10 -0.00 0.01 -0.16 -0.13 0.02 -0.20 0.27 0.21 -0.09 -0.22 -0.26 0.06 0.00 -0.39 -0.02 0.07 -0.00 -0.02 0.07 0.01 -0.01 0.02 0.00 0.02 0.01 0.01 0.00 0.02 -0.00 0.01 -0.10 -0.02 0.01 -0.01 0.00 -0.10 -0.09 -0.02 -0.01 0.01 -0.04 -0.01 0.02 0.06 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 0.08 0.05 -0.03 0.00 0.01 -0.00 0.03 -0.02 -0.01 -0.02 -0.01 0.01 -0.00 -0.02 0.00 0.23 0.04 0.08 0.02 -0.00 0.12 0.00 -0.13 -0.00 0.01 -0.01 0.05 0.02 -0.00 0.02 0.00 -0.02 -0.03 0.02 -0.02 0.02 0.01 -0.00 -0.03 -0.03 0.00 -0.04 -0.05 -0.03 0.02 -0.11 -0.16 0.03 -0.02 -0.06 0.00 -0.12 0.02 0.04 -0.76 -0.15 -0.04 -0.26 -0.04 -0.21 0.19 -0.05 -0.02 0.14 0.12 -0.04 -0.13 -0.02 0.04 0.00 -0.00 0.03 0.05 0.01 0.02 -0.06 -0.12 0.01 0.17 0.08 -0.05 0.02 0.04 -0.01 0.01 0.04 -0.00 0.20 0.09 -0.06 -0.07 0.04 0.02 0.04 -0.02 -0.02 -0.04 0.01 0.01 -0.01 -0.06 0.00 -0.06 -0.01 -0.01 -0.01 0.00 -0.06 -0.04 0.01 0.03 -0.00 -0.12 -0.01 0.01 0.04 0.10 -0.07 -0.08 -0.02 -0.04 -0.09 0.05 -0.04 0.05 -0.07 -0.00 -0.12 -0.01 -0.45 -0.28 0.14 -0.15 -0.21 0.05 -0.03 -0.13 0.00 -0.32 0.05 0.11 0.46 0.09 0.04 0.09 0.01 0.07 -0.11 0.02 0.00 -0.08 -0.06 0.02 0.05 0.02 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.06 -0.07 0.01 0.14 0.05 -0.04 0.02 0.03 -0.00 0.02 0.03 -0.01 -0.10 -0.09 0.03 -0.00 0.02 0.00 -0.08 -0.04 0.02 -0.03 0.03 0.01 0.01 0.05 -0.00 0.02 0.01 -0.00 0.00 -0.00 0.02 -0.04 0.06 0.06 -0.01 -0.10 -0.05 -0.01 0.04 0.05 -0.06 -0.06 -0.00 -0.03 -0.08 0.04 -0.01 0.03 -0.03 0.01 -0.11 0.02 -0.43 -0.36 0.13 0.39 0.40 -0.11 0.01 -0.26 -0.02 0.31 -0.05 -0.10 -0.18 -0.03 -0.01 -0.03 -0.00 -0.02 0.04 -0.01 -0.00 0.02 0.02 -0.01 0.05 -0.00 -0.02 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.04 -0.05 -0.02 0.12 -0.11 -0.04 0.04 0.02 -0.01 0.03 0.02 0.00 -0.12 0.26 0.06 -0.12 -0.15 0.03 -0.12 -0.13 0.03 -0.01 0.16 0.01 0.18 -0.07 -0.06 0.01 0.00 -0.00 -0.00 0.00 0.01 0.05 0.41 0.17 0.01 -0.06 -0.06 -0.06 0.07 0.12 -0.09 -0.03 0.06 -0.08 -0.04 0.03 -0.10 0.06 -0.05 0.01 -0.05 -0.02 0.43 0.33 -0.13 -0.11 -0.12 0.03 0.03 -0.08 -0.01 -0.28 0.11 0.10 -0.13 -0.03 -0.01 -0.02 -0.01 -0.01 0.03 -0.01 -0.01 0.03 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.01 -0.13 -0.02 0.01 0.02 0.06 0.00 0.00 -0.04 0.01 0.04 -0.00 -0.01 -0.00 0.02 0.01 -0.01 0.02 0.01 -0.01 0.00 -0.02 -0.00 -0.02 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.33 0.05 0.85 0.00 -0.02 -0.12 -0.11 0.08 0.09 -0.06 0.02 0.14 0.12 -0.06 0.07 0.13 -0.08 -0.04 -0.08 -0.00 -0.09 0.01 0.01 0.01 -0.03 -0.03 0.01 -0.01 0.03 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 -0.00 0.00 0.02 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.13 0.02 -0.05 0.03 0.02 0.02 0.03 -0.01 0.05 0.02 -0.00 -0.05 -0.02 0.01 0.04 0.04 -0.01 0.06 0.03 -0.02 0.00 -0.08 -0.01 -0.04 0.02 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.04 0.87 -0.12 0.01 -0.16 -0.00 0.03 0.02 0.01 -0.10 -0.08 0.02 -0.20 -0.00 0.00 -0.10 0.07 -0.06 0.01 -0.11 -0.08 0.03 0.03 -0.01 -0.13 -0.14 0.03 -0.03 0.13 0.02 -0.04 0.02 0.02 -0.09 -0.02 -0.00 -0.01 -0.00 0.00 0.02 -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 -0.01 0.02 -0.01 0.00 -0.00 -0.01 -0.04 -0.10 -0.04 0.04 -0.06 -0.01 0.00 0.00 0.01 0.00 -0.00 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 0.00 -0.02 0.08 -0.05 0.21 0.16 0.39 -0.02 0.01 0.45 -0.11 0.32 0.32 0.16 -0.28 0.09 0.21 -0.04 0.24 0.07 -0.17 0.29 -0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -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 0.01 -0.00 -0.00 -0.04 -0.07 0.06 -0.06 0.07 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 0.01 0.15 0.16 0.27 -0.05 0.02 0.32 -0.07 0.23 0.24 -0.24 0.38 -0.13 -0.31 0.07 -0.31 -0.08 0.25 -0.37 -0.05 -0.05 0.02 0.03 0.02 -0.01 0.00 -0.03 -0.00 0.04 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.02 0.05 0.01 0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 0.01 -0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.00 -0.04 -0.01 0.02 -0.11 -0.03 -0.04 -0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 -0.00 0.01 -0.03 -0.02 0.01 -0.01 0.03 0.00 -0.04 0.01 0.02 -0.28 -0.06 -0.01 0.34 0.10 0.52 0.47 0.14 -0.01 0.51 0.05 -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 -0.01 -0.00 0.00 0.02 0.03 -0.01 -0.03 -0.03 0.00 0.00 0.01 -0.00 0.01 -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 -0.00 -0.01 0.04 -0.02 0.11 -0.26 0.26 -0.04 0.02 -0.25 -0.36 -0.17 0.17 0.47 0.22 -0.12 -0.12 0.00 -0.30 0.13 0.18 0.38 -0.00 -0.01 0.00 0.01 -0.00 -0.00 0.01 -0.04 -0.00 0.03 -0.02 -0.01 0.01 0.00 0.00 0.02 -0.09 0.01 0.07 0.01 -0.02 -0.05 -0.02 0.02 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 0.00 -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 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.05 0.00 -0.00 -0.01 -0.00 0.02 -0.03 0.04 -0.01 0.01 -0.04 -0.05 -0.03 0.02 0.06 0.03 -0.01 -0.02 0.00 -0.04 0.02 0.03 0.05 0.00 0.01 0.00 -0.01 -0.00 0.00 -0.01 0.03 0.00 -0.03 0.01 0.01 -0.01 -0.01 -0.00 -0.15 0.68 -0.03 -0.49 -0.05 0.15 0.43 0.13 -0.14 0.02 0.01 -0.00 -0.00 -0.00 0.01 0.03 0.01 0.00 -0.02 0.01 0.00 0.11 0.03 -0.04 0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.06 -0.11 0.01 -0.07 0.05 0.02 -0.03 0.08 0.01 -0.02 -0.15 -0.00 0.13 0.00 -0.04 -0.01 0.00 -0.02 0.01 0.01 0.02 -0.03 -0.25 -0.00 0.06 0.08 0.10 -0.18 0.07 -0.05 -0.13 -0.12 0.01 0.02 -0.04 0.02 -0.10 0.04 0.06 0.01 0.12 -0.01 0.01 0.14 0.00 -0.14 0.01 0.04 -0.13 0.53 0.07 -0.45 0.24 0.16 -0.14 -0.03 -0.00 -0.05 -0.10 -0.07 -0.01 -0.09 -0.11 -0.16 0.05 -0.08 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.02 0.01 0.01 0.00 -0.03 0.03 -0.01 0.02 -0.02 -0.02 0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 -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 0.03 -0.04 0.09 -0.05 -0.47 0.00 0.49 -0.20 -0.03 0.02 0.26 0.17 -0.02 -0.24 0.09 -0.28 0.14 0.30 0.03 0.36 -0.05 0.02 0.02 0.01 0.01 0.02 -0.00 -0.00 0.03 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 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 0.01 -0.04 -0.01 -0.01 -0.00 0.00 0.01 -0.02 0.01 0.00 -0.02 -0.03 -0.00 0.02 0.00 0.02 0.00 -0.01 0.02 -0.00 -0.01 -0.00 0.01 0.00 -0.02 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.09 0.01 -0.01 0.39 -0.11 -0.29 0.12 0.13 0.12 -0.12 -0.19 0.22 -0.21 0.07 -0.41 0.18 0.22 0.10 0.50 0.13 -0.05 -0.06 0.02 -0.01 -0.03 0.00 0.01 -0.07 -0.01 0.04 -0.03 -0.02 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.02 -0.01 0.02 -0.02 0.01 -0.00 0.00 0.00 -0.00 0.02 0.05 0.01 0.01 -0.02 -0.01 0.01 0.01 -0.02 -0.00 -0.03 -0.01 0.00 -0.02 -0.01 0.01 -0.02 0.01 0.01 0.01 0.02 -0.00 0.02 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.00 -0.03 -0.01 -0.03 0.00 0.00 0.04 -0.02 0.05 0.02 -0.12 0.01 -0.25 0.25 -0.10 0.24 0.33 0.27 -0.08 0.25 0.21 -0.10 0.02 -0.04 -0.28 0.06 -0.03 0.22 -0.06 -0.05 0.02 -0.06 -0.06 0.02 -0.01 -0.04 0.00 -0.05 0.00 0.02 -0.17 -0.04 0.00 -0.00 -0.00 0.02 -0.04 -0.24 -0.29 -0.13 0.21 -0.30 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.05 -0.01 -0.02 -0.02 -0.02 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 0.03 0.00 -0.01 0.04 0.01 0.02 0.00 0.00 -0.04 -0.02 0.06 0.01 -0.09 0.07 -0.20 0.13 -0.05 0.20 0.26 0.18 -0.09 0.22 0.15 -0.07 -0.02 -0.02 -0.21 0.06 0.01 0.19 0.01 0.03 -0.00 -0.02 0.01 0.01 -0.03 0.11 0.02 -0.08 0.05 0.03 0.14 0.03 -0.01 -0.05 -0.01 -0.09 0.03 0.33 0.41 0.14 -0.29 0.41 -0.02 0.00 0.00 0.00 0.00 -0.03 -0.10 -0.02 0.01 -0.00 -0.04 0.00 -0.01 0.11 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.08 -0.03 -0.03 -0.07 -0.05 0.02 -0.09 -0.07 0.02 0.05 -0.06 -0.02 0.01 0.07 0.00 0.05 0.01 0.05 0.01 0.00 0.01 -0.00 0.13 -0.01 -0.03 0.06 -0.07 -0.00 0.00 0.08 0.08 0.03 -0.05 0.09 0.04 -0.02 -0.02 0.00 -0.07 0.03 0.00 0.08 0.28 0.26 -0.08 0.24 0.22 -0.06 0.01 0.24 0.01 0.13 0.03 -0.04 0.43 0.09 0.04 0.23 0.06 0.27 0.06 -0.18 -0.27 0.02 0.19 -0.27 -0.03 -0.00 0.01 0.00 -0.00 0.05 0.17 0.03 -0.01 -0.00 -0.03 -0.00 -0.01 0.09 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.11 -0.01 -0.04 -0.08 -0.06 0.02 -0.05 -0.07 0.01 0.06 -0.03 -0.02 -0.05 0.06 0.02 -0.11 -0.02 -0.06 -0.02 -0.01 0.00 0.00 0.05 0.00 -0.01 0.03 -0.02 -0.01 0.00 0.04 0.03 0.01 -0.02 0.03 0.02 -0.01 -0.01 -0.00 -0.03 0.01 -0.00 0.03 0.26 0.24 -0.08 0.21 0.16 -0.06 0.05 0.13 -0.01 0.20 -0.03 -0.07 -0.60 -0.12 -0.05 -0.25 -0.06 -0.28 -0.07 0.11 0.19 -0.06 -0.13 0.18 -0.01 0.01 0.01 0.01 0.00 -0.01 0.05 0.01 -0.01 0.03 -0.04 -0.01 -0.28 0.14 0.10 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.17 -0.18 -0.06 0.18 -0.01 -0.06 -0.20 0.02 0.07 -0.16 0.18 0.06 0.33 -0.14 -0.12 -0.06 -0.01 0.02 -0.00 -0.00 0.00 0.04 0.31 -0.00 0.00 0.02 0.01 -0.02 0.01 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.01 0.00 0.02 -0.00 0.02 -0.01 -0.08 -0.25 0.02 0.01 0.23 0.01 -0.11 -0.25 0.03 -0.42 0.15 0.15 -0.09 -0.02 -0.01 -0.04 -0.01 -0.05 -0.02 -0.00 0.01 -0.03 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.03 0.01 -0.00 0.01 0.03 -0.00 -0.09 -0.21 0.02 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.07 0.31 -0.00 0.20 0.27 -0.05 -0.20 -0.25 0.05 -0.04 -0.30 -0.00 0.07 0.13 -0.02 -0.04 -0.01 0.01 -0.00 0.00 0.00 0.02 -0.02 0.00 -0.00 -0.02 0.00 0.01 -0.00 -0.05 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.03 -0.01 0.03 -0.01 -0.01 -0.01 -0.38 -0.23 0.12 0.31 0.19 -0.09 -0.14 0.31 0.06 0.04 0.17 -0.00 -0.05 -0.02 -0.01 -0.02 -0.00 -0.02 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.04 0.01 -0.04 0.07 0.02 -0.37 0.16 0.04 -0.11 -0.00 0.00 0.00 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.00 0.04 -0.02 -0.01 0.00 0.03 0.02 -0.01 0.01 0.00 -0.00 -0.03 0.00 0.01 -0.31 -0.07 0.66 0.02 0.00 0.03 -0.00 -0.02 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.02 -0.00 -0.03 -0.04 0.02 0.01 -0.00 -0.00 0.03 -0.02 -0.01 0.17 0.02 -0.09 -0.23 -0.05 -0.29 -0.17 -0.11 -0.02 -0.22 0.04 -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 0.02 0.03 0.01 -0.02 0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 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 0.46 -0.03 -0.19 -0.19 -0.45 0.04 -0.24 0.23 -0.25 -0.00 -0.14 -0.29 0.14 0.31 -0.02 -0.31 0.02 0.11 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -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 -0.02 0.02 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.33 -0.02 -0.14 -0.13 -0.31 0.03 -0.17 0.16 -0.18 0.01 0.20 0.42 -0.19 -0.44 0.03 0.44 -0.04 -0.16 -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 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.01 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.28 0.05 -0.24 0.12 -0.49 0.35 -0.08 0.57 0.39 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.07 0.00 0.03 -0.00 0.00 0.00 0.03 0.01 -0.00 0.02 0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.82 -0.03 -0.32 -0.24 0.02 0.10 -0.07 -0.18 0.02 -0.06 0.07 -0.07 0.01 0.05 0.10 -0.05 -0.13 0.00 -0.23 0.02 0.08 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 0.00 0.00 0.00 0.00 -0.06 -0.04 0.02 0.05 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 0.09 -0.00 -0.04 0.49 -0.04 -0.21 0.21 0.52 -0.04 -0.02 0.00 -0.01 0.01 -0.00 -0.02 -0.17 -0.40 0.03 -0.40 0.04 0.15 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -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 -0.02 -0.02 0.01 -0.02 -0.07 -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 0.11 -0.00 -0.04 0.20 -0.02 -0.08 0.10 0.24 -0.02 -0.03 0.02 -0.02 0.01 0.28 0.63 0.25 0.57 -0.06 -0.04 -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 -0.02 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.06 0.03 -0.04 0.00 0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.22 -0.01 -0.08 -0.02 -0.01 0.01 0.18 0.42 -0.03 -0.33 0.30 -0.35 -0.02 -0.15 -0.32 0.05 0.15 -0.01 0.48 -0.04 -0.16 -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 -0.03 0.00 0.01 -0.00 -0.00 -0.00 -0.06 0.04 -0.02 -0.03 0.00 0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.35 -0.01 -0.14 0.41 -0.02 -0.19 -0.04 -0.06 0.00 0.36 -0.34 0.39 -0.01 -0.11 -0.23 0.05 0.14 -0.01 0.37 -0.03 -0.13 -0.02 0.02 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.09 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 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 -0.02 0.03 -0.14 0.57 -0.43 -0.08 0.54 0.39 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 0.07 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.70 0.13 -0.59 -0.06 0.22 -0.15 0.02 -0.20 -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 0.03 -0.04 -0.01 0.01 -0.01 -0.00 -0.05 -0.01 0.02 0.01 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.02 0.00 0.01 -0.39 0.49 0.15 -0.08 0.10 0.03 0.63 0.11 -0.20 -0.12 -0.33 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.04 -0.01 -0.02 0.02 0.01 0.01 0.01 -0.00 -0.02 -0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 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 -0.02 0.00 0.01 -0.38 0.48 0.15 0.22 -0.27 -0.09 -0.18 -0.03 0.06 0.22 0.62 -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 -0.02 0.03 0.01 -0.03 0.04 0.01 -0.05 -0.01 0.02 -0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -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 0.01 -0.00 -0.00 0.24 -0.31 -0.10 0.37 -0.46 -0.15 0.59 0.10 -0.19 0.08 0.22 -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 -0.01 0.01 0.00 0.04 -0.05 -0.02 -0.03 -0.00 0.01 -0.02 -0.05 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.09 -0.12 -0.04 -0.43 0.52 0.17 0.32 0.05 -0.10 0.21 0.58 -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 -0.07 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.06 0.99 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 193.11028 1856.83127 3520.77149 4638.60441 0.99993 -0.0115 -0.00167 0.01151 0.99993 6.2E-4 0.00166 -6.3E-4 1.0 asymmetric 1 0.04665 0.02460 0.01867 0.97195 0.51260 0.38907 637613.7 43.30 47.82 73.67 85.02 119.29 170.24 196.48 302.27 321.58 359.39 385.02 394.61 421.67 516.44 535.34 546.70 609.14 715.46 752.41 816.02 830.16 907.16 1007.93 1064.44 1102.09 1106.07 1137.30 1231.22 1279.26 1299.50 1346.84 1359.52 1395.22 1402.45 1445.34 1506.88 1563.96 1572.04 1601.44 1615.36 1664.88 1681.87 1704.52 1717.24 1750.13 1778.55 1840.63 1875.75 1895.86 1931.10 1995.26 2006.78 2031.07 2091.31 2120.07 2120.61 2125.50 2130.89 2141.00 2143.10 2147.42 2178.96 2203.78 2325.84 2364.53 2429.56 4343.09 4348.38 4382.38 4402.90 4435.85 4442.53 4448.02 4453.23 4467.04 4537.36 4559.94 4575.12 4587.28 4602.04 5207.20 0.242854 0.257565 0.258509 0.199486 -633.405184 -633.390473 -633.389529 -633.448552 161.625 53.679 124.225 0.000 0.000 0.000 0.889 2.981 41.680 0.889 2.981 31.784 159.847 47.717 50.762 1 0.594 1.984 5.823 2 0.594 1.983 5.626 3 0.595 1.977 4.770 4 0.596 1.974 4.487 5 0.600 1.961 3.821 6 0.608 1.934 3.128 7 0.614 1.917 2.852 8 0.642 1.825 2.043 9 0.649 1.805 1.930 10 0.663 1.763 1.732 11 0.673 1.733 1.612 12 0.677 1.721 1.569 13 0.688 1.687 1.456 14 0.734 1.557 1.127 15 0.744 1.529 1.071 16 0.750 1.513 1.039 17 0.786 1.419 0.881 18 0.853 1.256 0.665 19 0.878 1.199 0.603 20 0.923 1.102 0.510 21 0.933 1.081 0.491 0.174935e-91 -91.757123 -211.278584 0.887099e+20 19.947972 45.931904 0.426644e+06 5.630066 12.963706 0.100000e+01 0.000000 0.000000 0.105478e+09 8.023162 18.474013 0.197126e+07 6.294744 14.494185 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9260 1.3268 -3.3466 4.0828 -60.8892 -78.1773 -91.0970 2.3068 -10.4401 1.4432 15.8320 -1.4561 -14.3758 2.3068 -10.4401 1.4432 89.1190 -17.0313 -15.6554 -2.3385 -0.5726 -10.3660 14.2412 5.6644 -2.0475 2.9613 -1986.7388 -1218.4264 -394.1227 24.4199 -107.9150 29.9373 4.8062 -31.6507 2.2343 -606.4850 -470.7230 -299.6634 -3.9882 -7.6150 -3.5556 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -633.6480383 3.283E-9 6.158E-6 0.2428542 0.2575652 -633.3904731 -633.389529 -633.4485523 13.0112651,-1.422765,-11.5885,-1.5861835,5.6051493,2.1400324 C01 [X(C11H15N1O2)] 0.8828174 -0.5829401 1.2087447 -2.5441628 0.218277 0.3627868 0.2452804 -0.4819479 -0.0504884 0.582729 -0.0490121 -0.9965082 -1.1108407 0.0862576 -0.2041274 0.1081771 -0.614128 0.1450131 -0.2686292 0.1659661 -1.82147 -1.7664371 0.1905252 -0.2354359 0.1766517 -0.6126164 0.0292754 -0.3284587 0.059892 -0.7701815 0.2117787 -0.1218436 -0.0266778 0.0048593 0.1717885 -0.0219209 -0.001767 -0.0715166 0.2301226 -0.2172804 -0.1388621 0.005554 -0.1648515 0.290527 0.0144521 -0.0572301 0.0534038 -0.0993254 0.1279333 0.0582445 0.02376 0.0123421 -0.0063516 -0.0211085 -0.0063787 0.0824078 0.0043325 0.0920938 0.0785079 0.0542325 -0.0077507 0.0110602 0.0322889 0.0591779 -0.0235109 0.0544549 1.6766215 -0.1226403 0.1032944 -0.0849417 0.2456652 0.0407202 0.3114366 -0.0095013 0.0664936 0.0044277 0.1738587 0.0805795 -0.0140991 -0.0811093 0.0304777 0.061163 0.0601627 -0.1811752 -0.1645412 -0.0224067 0.051075 0.1117691 -0.0781051 0.0324536 0.0253384 -0.0035598 -0.1247311 0.0361779 -0.0098961 0.0627032 0.015107 -0.0111871 0.0225104 0.0522148 0.023146 -0.171498 -0.0419973 -0.0118087 0.0444327 -0.0175966 -0.0036021 0.0106444 0.0527846 0.0215616 -0.2007312 3.2392724 -0.3781429 0.1022294 -0.4337512 0.6532303 -0.1824224 -0.1411345 -0.2003054 2.6495559 0.597273 -0.0357747 -0.212169 -0.0085627 0.3166808 0.0439859 -0.3354668 0.0547431 0.3849134 -0.177238 0.0253608 -0.0488082 -0.0204893 0.0251722 -0.0124329 -0.0541263 0.008465 0.0070844 -0.1729434 -0.031932 -0.110696 -0.0066518 0.0912063 -0.0266645 -0.0488277 -0.0277326 0.0233534 0.0472099 0.1276623 0.0087118 0.1298353 -0.2141512 -0.0552364 0.0091472 -0.0692856 0.0459394 0.0260972 -0.0775713 0.1029459 -0.0925009 -0.0041678 0.110731 0.0880445 0.0760246 -0.0805824 0.0836742 -0.0270206 0.0009647 -0.0226587 0.0412206 -0.0957721 0.0177741 -0.052459 -0.2097533 0.0378269 0.0973588 0.0170178 0.1025721 -0.2380043 0.0333848 0.0205905 0.0331397 0.0806104 -0.1796897 -0.0596366 -0.0364693 -0.0159833 0.0819224 0.0284362 -0.0937228 0.0088131 0.0435541 0.0397658 -0.0945852 -0.0395132 -0.0950424 -0.0111063 -0.0482771 -0.0439939 -0.0481264 0.1702291 0.044016 -0.087696 -0.0518166 -0.0897484 0.0143791 -0.0442925 -0.0545603 -0.0432614 0.1845865 -0.1069617 0.045935 -0.062805 0.0380121 0.1009253 -0.0041083 -0.0688414 -0.0014852 0.1801175 0.0778829 0.0782409 -0.0099804 0.0846363 -0.080651 -0.0198066 -0.018163 -0.0198544 0.1898273 0.2025376 0.0312269 0.0543563 0.039368 0.4023991 0.0104937 0.1051416 -0.0039307 0.323021 -0.0676914 0.0323792 -0.0489998 0.0378185 0.1263407 0.011886 -0.0940579 0.0212038 0.0045552 0.0106741 0.028779 0.0278151 -0.0427772 -0.0787972 0.1156615 0.1249261 0.0731056 0.0192447 -0.0054795 -0.0527968 -0.0149606 0.0109762 -0.0565921 -0.1298843 0.1048901 -0.1184936 -0.0060397 232.7208911|-9.6129549|215.9706063|11.0367371|6.8925515|164.9824713 -0.000015372 -0.000000789 0.000011005 0.000001682 -0.000001337 0.000004364 -0.000014129 -0.000024516 0.000000206 -0.000005640 0.000002054 0.000006581 0.000004368 -0.000004094 -0.000000589 0.000002354 0.000001704 -0.000000733 0.000004807 0.000002899 -0.000009581 0.000016562 -0.000002843 0.000002125 -0.000005180 -0.000005279 0.000001687 -0.000005030 0.000001460 -0.000001580 -0.000005131 -0.000004264 -0.000001149 0.000001523 0.000004532 0.000003348 0.000014732 0.000019889 -0.000018833 -0.000006603 0.000012589 0.000003135 0.000003043 -0.000000635 0.000001893 -0.000001563 0.000000072 -0.000001426 0.000002658 -0.000001237 -0.000001998 0.000000772 0.000001156 -0.000001779 0.000000909 -0.000001816 0.000001854 0.000002351 -0.000003295 -0.000000774 -0.000000357 -0.000004435 0.000001174 -0.000000561 -0.000001514 0.000000305 -0.000001694 0.000000764 0.000001955 -0.000001982 -0.000002797 0.000000733 -0.000001757 -0.000000825 0.000001996 0.000005026 0.000005868 0.000000004 0.000000352 0.000004152 0.000001006 -0.000000400 0.000003679 -0.000003207 0.000004258 -0.000001141 -0.000001722 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8872,.5358,.8885;1.5085,.5988,-1.3137;3.0339,.2242,.3418;-.6879,-1.8008,.1373;-1.2494,-.3896,.1997;-.7284,-2.3454,-1.3007;-1.4226,-2.7423,1.1058;-.4614,.7161,.5288;-2.5985,-.1347,-.0871;-.9656,2.011,.5811;-3.1267,1.153,-.0417;-2.3096,2.2333,.2955;1.8052,.459,-.1329;4.1791,.0869,-.5501;.3582,-1.764,.4484;-1.7593,-2.4297,-1.6578;-.2746,-3.34,-1.3411;-.1815,-1.6912,-1.9846;-1.3791,-2.3665,2.1318;-.9633,-3.735,1.086;-2.4749,-2.8541,.8285;-3.2435,-.9649,-.3518;-.3003,2.825,.8433;-4.1747,1.3136,-.2682;-2.7123,3.2387,.3343;3.1481,.0929,1.3361;5.0653,-.0817,.0585;4.3233,.994,-1.1402;4.0494,-.7587,-1.2293; Gaussian 16 14-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C11H15NO2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8872,.5358,.8885;1.5085,.5988,-1.3137;3.0339,.2242,.3418;-.6879,-1.8008,.1373;-1.2494,-.3896,.1997;-.7284,-2.3454,-1.3007;-1.4226,-2.7423,1.1058;-.4614,.7161,.5288;-2.5985,-.1347,-.0871;-.9656,2.011,.5811;-3.1267,1.153,-.0417;-2.3096,2.2333,.2955;1.8052,.459,-.1329;4.1791,.0869,-.5501;.3582,-1.764,.4484;-1.7593,-2.4297,-1.6578;-.2746,-3.34,-1.3411;-.1815,-1.6912,-1.9846;-1.3791,-2.3665,2.1318;-.9633,-3.735,1.086;-2.4749,-2.8541,.8285;-3.2435,-.9649,-.3518;-.3003,2.825,.8433;-4.1747,1.3136,-.2682;-2.7123,3.2387,.3343;3.1481,.0929,1.3361;5.0653,-.0817,.0585;4.3233,.994,-1.1402;4.0494,-.7587,-1.2293; oldchk=/home/valentin/Almacen/Insecticides/G1/Isoprocarb/gaussian/water/CONF2/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Isoprocarb/ CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 412 A 398 A 398 624 412 52 52 906.2928698804 29 29 29 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0260843117 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.289059 0.000000 2.237096 2.282011 0.000000 2.916275 3.561979 4.241957 0.000000 2.428089 3.297445 4.329371 1.520072 0.000000 3.962805 3.697631 4.843088 1.538180 2.519430 0.000000 4.016024 5.060500 5.407853 1.537612 2.527152 2.535799 0.000000 1.407340 2.699833 3.534727 2.557164 1.397017 3.576407 3.635586 0.000000 3.681178 4.348550 5.660069 2.544844 1.402574 3.139514 3.099195 2.381213 0.000000 2.388194 3.421358 4.387027 3.847543 2.447187 4.751336 4.803984 1.390583 2.777937 0.000000 4.166196 4.838379 6.241992 3.834647 2.441740 4.424381 4.403893 2.760421 1.392627 2.407122 0.000000 3.667778 4.454107 5.708924 4.350722 2.830690 5.100215 5.118627 2.402538 2.416103 1.391883 1.395833 0.000000 1.375527 1.225495 1.337927 3.375680 3.187678 3.955704 4.711882 2.375218 4.443776 3.255159 4.981329 4.501519 0.000000 3.620495 2.824338 1.457985 5.265279 5.500656 5.528353 6.490414 4.805639 6.796941 5.607995 7.400600 6.886595 2.438780 0.000000 2.400483 3.164013 3.335184 1.092038 2.129610 2.139677 2.135594 2.613222 3.418069 4.002553 4.570951 4.808221 2.715374 4.361369 0.000000 4.720346 4.468648 5.832325 2.183097 2.805787 1.094200 2.801505 4.044954 2.904867 5.036120 4.161430 5.085483 4.834828 6.543990 3.059957 0.000000 4.619845 4.323782 5.146092 2.173876 3.468316 1.094034 2.768036 4.470275 4.152876 5.727623 5.478123 6.154806 4.496461 5.674932 2.467159 1.770056 0.000000 3.788973 2.924144 4.406763 2.184212 2.757799 1.093056 3.492169 3.491466 3.444485 4.572060 4.531896 5.012914 3.463990 4.922792 2.493214 1.772390 1.772395 0.000000 3.886556 5.385467 5.421371 2.185379 2.767368 3.493656 1.093574 3.593657 3.375080 4.662443 4.490585 5.039480 4.822100 6.641216 2.493047 3.809172 3.772060 4.339908 0.000000 4.658653 5.536310 5.675148 2.171908 3.472659 2.771729 1.093954 4.513827 4.124528 5.768140 5.463026 6.169135 5.171103 6.612725 2.457249 3.141022 2.553634 3.770519 1.771801 0.000000 4.774789 5.690309 6.329295 2.186479 2.823385 2.800424 1.093869 4.109799 2.872089 5.099883 4.152075 5.117993 5.497324 7.404413 3.059327 2.621892 3.127980 3.811226 1.771124 1.768309 0.000000 4.566538 5.094357 6.426609 2.732956 2.147519 3.021836 2.932449 3.367704 1.084167 3.862061 2.143741 3.394134 5.250283 7.499366 3.775113 2.460527 3.928591 3.545294 3.407159 3.865210 2.356523 0.000000 2.579242 3.588891 4.258214 4.695362 3.412999 5.613618 5.685404 2.138323 3.861026 1.083533 3.401087 2.165101 3.314229 5.431708 4.652754 5.999693 6.540631 5.329835 5.456754 6.597897 6.081281 4.945188 0.000000 5.250247 5.822583 7.315896 4.692675 3.417161 5.131321 5.090382 3.844523 2.148231 3.392014 1.084145 2.154553 6.042171 8.448025 5.525584 4.666638 6.165824 5.283925 5.207521 6.134729 4.632743 2.462880 4.304746 0.000000 4.535300 5.244028 6.488915 5.434430 3.914394 6.147385 6.166929 3.386410 3.401550 2.149208 2.159411 1.083709 5.324757 7.629350 5.870916 6.083365 7.213071 6.007129 6.035467 7.228854 6.117467 4.292256 2.499638 2.491477 0.000000 2.346925 3.156742 1.009400 4.442679 4.567435 5.284358 5.383557 3.750781 5.924491 4.601220 6.511087 5.954007 2.023598 2.149587 3.466816 6.277611 5.537755 5.029460 5.213202 5.623059 6.368664 6.694784 4.426972 7.595123 6.726314 0.000000 4.304346 3.872554 2.073760 6.005098 6.323785 6.367047 7.090112 5.603805 7.665357 6.405040 8.285124 7.733368 3.310156 1.088235 5.013879 7.418483 6.410228 5.856109 7.144974 7.123738 8.070588 8.365736 6.152582 9.350450 8.461220 2.310553 0.000000 4.016559 2.847660 2.109807 5.878336 5.896113 6.057815 7.212503 5.075064 7.091806 5.654164 7.532181 6.898726 2.764332 1.091725 5.084472 6.999075 6.321810 5.311934 7.383563 7.434249 8.056011 7.855933 5.353889 8.548549 7.530744 2.885310 1.773266 0.000000 4.020013 2.882005 2.113143 5.039404 5.500469 5.034927 6.271404 5.060949 6.774059 6.008221 7.520685 7.191231 2.778669 1.092226 4.177331 6.059417 5.037203 4.397820 6.584165 6.272704 7.154849 7.348415 6.004815 8.535402 8.008991 2.849284 1.774453 1.776168 0.000000 C11H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8865,-.6186,-.899;1.6897,-.5047,1.2415;3.0581,-.2024,-.5595;-.7061,1.7158,-.1787;-1.2184,.287,-.096;-.6477,2.3604,1.2167;-1.5526,2.5625,-1.1435;-.4202,-.8144,-.4142;-2.5289,.0117,.3214;-.8789,-2.1247,-.3344;-3.0112,-1.2917,.4097;-2.1856,-2.3675,.0791;1.8824,-.4406,.033;4.2673,.0338,.2202;.3113,1.6892,-.5745;-1.6478,2.4381,1.6536;-.2291,3.3689,1.1499;-.0223,1.7741,1.8949;-1.5803,2.1157,-2.1413;-1.1302,3.5677,-1.2312;-2.5818,2.6612,-.7861;-3.18,.8384,.5823;-.208,-2.9344,-.5957;-4.0302,-1.468,.735;-2.5527,-3.3851,.1439;3.0847,-.1391,-1.5666;5.0934,.1857,-.4718;4.4931,-.8239,.8567;4.1631,.9213,.8482; 0.9719468 0.5125982 0.3890699 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 398 RedAO= T EigKep= 1.11D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 412 412 412 412 412 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -633.648038341363 -633.648038341 1 6.308908043237e+02 -3.289930018090e+03 1.119114736996e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246378678 LenY= 4246208493 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT292.200S 2023-10-14T01:27:01.000 -19.17713 -19.11318 -14.34779 -10.33339 -10.23844 -10.19868 -10.18701 -10.17896 -10.17738 -10.17713 -10.17604 -10.17548 -10.15252 -10.15197 -1.12233 -1.03344 -0.94050 -0.86648 -0.80421 -0.76171 -0.73843 -0.71145 -0.67949 -0.63514 -0.62964 -0.59238 -0.57550 -0.55709 -0.50700 -0.50040 -0.49019 -0.46502 -0.45851 -0.44676 -0.44009 -0.43089 -0.42695 -0.41396 -0.40726 -0.39608 -0.38272 -0.38168 -0.36892 -0.36260 -0.33914 -0.33826 -0.32547 -0.31785 -0.30617 -0.27295 -0.25893 -0.25195 -0.02051 -0.01470 0.00415 0.01620 0.02155 0.02614 0.02854 0.03685 0.04173 0.04284 0.04531 0.05639 0.06003 0.06540 0.06851 0.07283 0.07767 0.08320 0.08931 0.09535 0.09884 0.10585 0.10920 0.11664 0.12035 0.12397 0.12584 0.12956 0.13358 0.14009 0.14616 0.15203 0.15551 0.16325 0.16516 0.17073 0.17781 0.18424 0.18684 0.19162 0.19465 0.19900 0.20491 0.20623 0.20706 0.21184 0.21460 0.21549 0.22506 0.22826 0.23193 0.23345 0.23389 0.23718 0.24267 0.24753 0.25418 0.25520 0.26057 0.26548 0.26717 0.27036 0.27616 0.28253 0.28615 0.28807 0.29357 0.30152 0.30568 0.31026 0.31475 0.31857 0.32720 0.33309 0.33959 0.34760 0.35671 0.36929 0.37743 0.38165 0.39060 0.40518 0.42278 0.42811 0.43551 0.44067 0.45395 0.45748 0.47230 0.47918 0.49580 0.50675 0.51385 0.52356 0.53652 0.53996 0.54429 0.56244 0.56331 0.57112 0.57500 0.58425 0.59132 0.60154 0.61338 0.62219 0.62676 0.63483 0.64638 0.65232 0.66092 0.66611 0.67103 0.67750 0.68454 0.68791 0.69882 0.70891 0.71003 0.71483 0.72022 0.72852 0.73540 0.74679 0.75540 0.76761 0.77801 0.78250 0.78674 0.79505 0.81842 0.83763 0.84521 0.84647 0.86163 0.86825 0.87287 0.90119 0.91116 0.91698 0.92585 0.94314 0.96660 0.98229 1.00594 1.02690 1.03069 1.04371 1.05415 1.06344 1.07425 1.08573 1.09117 1.11597 1.12919 1.13564 1.14728 1.16034 1.20890 1.21049 1.22861 1.23321 1.24639 1.26726 1.28692 1.32049 1.34018 1.34263 1.37738 1.40700 1.42577 1.44058 1.45036 1.46219 1.47852 1.49365 1.49511 1.50559 1.50828 1.52440 1.54033 1.54568 1.54976 1.55902 1.56633 1.56906 1.58023 1.59741 1.61145 1.62040 1.63523 1.64237 1.65393 1.66542 1.67368 1.69016 1.69809 1.70403 1.71591 1.75136 1.75250 1.77072 1.77794 1.78248 1.79641 1.80102 1.81507 1.82922 1.83651 1.85247 1.87207 1.89861 1.90305 1.91580 1.92481 1.93471 1.95347 1.96404 1.97901 1.98760 2.01272 2.02201 2.04436 2.06204 2.06788 2.07279 2.08856 2.10484 2.11769 2.13678 2.15358 2.18103 2.19712 2.22793 2.26392 2.29585 2.30476 2.31466 2.34982 2.37107 2.40432 2.41035 2.41881 2.43055 2.44633 2.48404 2.49230 2.51007 2.52343 2.52633 2.53474 2.54725 2.56415 2.58519 2.59587 2.60528 2.61157 2.61561 2.64884 2.65530 2.66200 2.69400 2.70095 2.70271 2.71784 2.72541 2.74196 2.75721 2.76516 2.78203 2.78911 2.80176 2.81394 2.82843 2.84510 2.85850 2.88020 2.89551 2.89910 2.92058 2.93375 2.95264 2.96971 2.97923 2.99541 2.99697 3.04270 3.06788 3.09213 3.12628 3.13925 3.16236 3.20126 3.23184 3.28112 3.35637 3.37083 3.38919 3.40459 3.42837 3.46593 3.54635 3.56691 3.59621 3.64620 3.68448 3.75762 3.77140 3.79067 3.80300 3.82240 3.84718 3.86422 3.87464 3.94590 4.03957 4.04756 4.09366 4.13635 4.17474 4.20162 4.30032 4.38809 4.82370 4.84491 4.90040 5.08906 5.15887 5.20967 5.43612 5.73732 5.90697 23.57856 23.84673 23.85664 23.93026 23.93845 23.97368 23.97921 23.99522 24.07465 24.09640 24.19238 35.61226 49.94691 50.01791 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.104105 -0.421104 -0.340422 0.502473 1.373792 -0.649007 -0.681279 -1.328012 -0.710943 0.472975 -0.136805 -0.288681 0.004040 -0.285259 0.144476 0.156179 0.151523 0.147989 0.151669 0.152646 0.152800 0.168777 0.163011 0.163677 0.168237 0.343566 0.171817 0.176068 0.179901 -0.00000 1.9260 1.3268 -3.3466 4.0828 -60.8892 -78.1773 -91.0970 2.3067 -10.4401 1.4432 15.8320 -1.4561 -14.3758 2.3067 -10.4401 1.4432 89.1190 -17.0313 -15.6554 -2.3385 -0.5726 -10.3660 14.2412 5.6644 -2.0475 2.9613 -1986.7388 -1218.4265 -394.1227 24.4199 -107.9150 29.9373 4.8062 -31.6507 2.2343 -606.4850 -470.7230 -299.6634 -3.9882 -7.6150 -3.5556 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON22 VALENTIN 2023-10-14T00:00:00.000 0 Wavefunction Isoprocarb/ CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-633.6480383 RMSD=4.085e-09 Dipole=0.8828171,-0.5829404,1.2087447 Quadrupole=13.0112636,-1.422765,-11.5884985,-1.5861824,5.6051493,2.1400324 PG=C01 [X(C11H15N1O2)] 0 0.8871648303 0.5357970302 0.8885485268 0 1.5085299032 0.5988359192 -1.3136600727 0 3.0339150397 0.2242098619 0.3417639371 0 -0.6879000555 -1.8007571516 0.1373199761 0 -1.2493720693 -0.3895594222 0.1996796213 0 -0.7284349911 -2.3453603843 -1.3006513597 0 -1.4226371037 -2.7423258957 1.1057519526 0 -0.4614192507 0.7160939756 0.5287977341 0 -2.5984565717 -0.1347321955 -0.087107547 0 -0.9655959568 2.0110028757 0.581116276 0 -3.1266585393 1.1530389591 -0.0417328988 0 -2.3095961186 2.2333299898 0.2955059014 0 1.805240259 0.4589912491 -0.1328785772 0 4.179072867 0.0868748398 -0.5501293331 0 0.3582329849 -1.7639545795 0.4484450027 0 -1.7592531586 -2.4296885052 -1.6578288525 0 -0.2746491368 -3.3400237586 -1.3410635863 0 -0.181519202 -1.6911969071 -1.9845554622 0 -1.3791489142 -2.3665210568 2.1318044951 0 -0.9633430168 -3.7349961097 1.0860224458 0 -2.4748733285 -2.854145097 0.8285427485 0 -3.2435189171 -0.9649349196 -0.351824843 0 -0.3002513533 2.8250081939 0.843330301 0 -4.174654824 1.3136115103 -0.268205786 0 -2.712286177 3.2386974795 0.3342707391 0 3.1480546885 0.0928860689 1.3360550992 0 5.0653341827 -0.0816643338 0.0584680204 0 4.3232971519 0.9940068393 -1.1401919229 0 4.0494055915 -0.7586542639 -1.2292648671 Gaussian 16 14-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C11H15NO2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8872,.5358,.8885;1.5085,.5988,-1.3137;3.0339,.2242,.3418;-.6879,-1.8008,.1373;-1.2494,-.3896,.1997;-.7284,-2.3454,-1.3007;-1.4226,-2.7423,1.1058;-.4614,.7161,.5288;-2.5985,-.1347,-.0871;-.9656,2.011,.5811;-3.1267,1.153,-.0417;-2.3096,2.2333,.2955;1.8052,.459,-.1329;4.1791,.0869,-.5501;.3582,-1.764,.4484;-1.7593,-2.4297,-1.6578;-.2746,-3.34,-1.3411;-.1815,-1.6912,-1.9846;-1.3791,-2.3665,2.1318;-.9633,-3.735,1.086;-2.4749,-2.8541,.8285;-3.2435,-.9649,-.3518;-.3003,2.825,.8433;-4.1747,1.3136,-.2682;-2.7123,3.2387,.3343;3.1481,.0929,1.3361;5.0653,-.0817,.0585;4.3233,.994,-1.1402;4.0494,-.7587,-1.2293; oldchk=/home/valentin/Almacen/Insecticides/G1/Isoprocarb/gaussian/water/CONF2/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Isoprocarb/ CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 412 A 398 A 398 624 412 52 52 906.2928698804 29 29 29 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0260843117 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.289059 0.000000 2.237096 2.282011 0.000000 2.916275 3.561979 4.241957 0.000000 2.428089 3.297445 4.329371 1.520072 0.000000 3.962805 3.697631 4.843088 1.538180 2.519430 0.000000 4.016024 5.060500 5.407853 1.537612 2.527152 2.535799 0.000000 1.407340 2.699833 3.534727 2.557164 1.397017 3.576407 3.635586 0.000000 3.681178 4.348550 5.660069 2.544844 1.402574 3.139514 3.099195 2.381213 0.000000 2.388194 3.421358 4.387027 3.847543 2.447187 4.751336 4.803984 1.390583 2.777937 0.000000 4.166196 4.838379 6.241992 3.834647 2.441740 4.424381 4.403893 2.760421 1.392627 2.407122 0.000000 3.667778 4.454107 5.708924 4.350722 2.830690 5.100215 5.118627 2.402538 2.416103 1.391883 1.395833 0.000000 1.375527 1.225495 1.337927 3.375680 3.187678 3.955704 4.711882 2.375218 4.443776 3.255159 4.981329 4.501519 0.000000 3.620495 2.824338 1.457985 5.265279 5.500656 5.528353 6.490414 4.805639 6.796941 5.607995 7.400600 6.886595 2.438780 0.000000 2.400483 3.164013 3.335184 1.092038 2.129610 2.139677 2.135594 2.613222 3.418069 4.002553 4.570951 4.808221 2.715374 4.361369 0.000000 4.720346 4.468648 5.832325 2.183097 2.805787 1.094200 2.801505 4.044954 2.904867 5.036120 4.161430 5.085483 4.834828 6.543990 3.059957 0.000000 4.619845 4.323782 5.146092 2.173876 3.468316 1.094034 2.768036 4.470275 4.152876 5.727623 5.478123 6.154806 4.496461 5.674932 2.467159 1.770056 0.000000 3.788973 2.924144 4.406763 2.184212 2.757799 1.093056 3.492169 3.491466 3.444485 4.572060 4.531896 5.012914 3.463990 4.922792 2.493214 1.772390 1.772395 0.000000 3.886556 5.385467 5.421371 2.185379 2.767368 3.493656 1.093574 3.593657 3.375080 4.662443 4.490585 5.039480 4.822100 6.641216 2.493047 3.809172 3.772060 4.339908 0.000000 4.658653 5.536310 5.675148 2.171908 3.472659 2.771729 1.093954 4.513827 4.124528 5.768140 5.463026 6.169135 5.171103 6.612725 2.457249 3.141022 2.553634 3.770519 1.771801 0.000000 4.774789 5.690309 6.329295 2.186479 2.823385 2.800424 1.093869 4.109799 2.872089 5.099883 4.152075 5.117993 5.497324 7.404413 3.059327 2.621892 3.127980 3.811226 1.771124 1.768309 0.000000 4.566538 5.094357 6.426609 2.732956 2.147519 3.021836 2.932449 3.367704 1.084167 3.862061 2.143741 3.394134 5.250283 7.499366 3.775113 2.460527 3.928591 3.545294 3.407159 3.865210 2.356523 0.000000 2.579242 3.588891 4.258214 4.695362 3.412999 5.613618 5.685404 2.138323 3.861026 1.083533 3.401087 2.165101 3.314229 5.431708 4.652754 5.999693 6.540631 5.329835 5.456754 6.597897 6.081281 4.945188 0.000000 5.250247 5.822583 7.315896 4.692675 3.417161 5.131321 5.090382 3.844523 2.148231 3.392014 1.084145 2.154553 6.042171 8.448025 5.525584 4.666638 6.165824 5.283925 5.207521 6.134729 4.632743 2.462880 4.304746 0.000000 4.535300 5.244028 6.488915 5.434430 3.914394 6.147385 6.166929 3.386410 3.401550 2.149208 2.159411 1.083709 5.324757 7.629350 5.870916 6.083365 7.213071 6.007129 6.035467 7.228854 6.117467 4.292256 2.499638 2.491477 0.000000 2.346925 3.156742 1.009400 4.442679 4.567435 5.284358 5.383557 3.750781 5.924491 4.601220 6.511087 5.954007 2.023598 2.149587 3.466816 6.277611 5.537755 5.029460 5.213202 5.623059 6.368664 6.694784 4.426972 7.595123 6.726314 0.000000 4.304346 3.872554 2.073760 6.005098 6.323785 6.367047 7.090112 5.603805 7.665357 6.405040 8.285124 7.733368 3.310156 1.088235 5.013879 7.418483 6.410228 5.856109 7.144974 7.123738 8.070588 8.365736 6.152582 9.350450 8.461220 2.310553 0.000000 4.016559 2.847660 2.109807 5.878336 5.896113 6.057815 7.212503 5.075064 7.091806 5.654164 7.532181 6.898726 2.764332 1.091725 5.084472 6.999075 6.321810 5.311934 7.383563 7.434249 8.056011 7.855933 5.353889 8.548549 7.530744 2.885310 1.773266 0.000000 4.020013 2.882005 2.113143 5.039404 5.500469 5.034927 6.271404 5.060949 6.774059 6.008221 7.520685 7.191231 2.778669 1.092226 4.177331 6.059417 5.037203 4.397820 6.584165 6.272704 7.154849 7.348415 6.004815 8.535402 8.008991 2.849284 1.774453 1.776168 0.000000 C11H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8865,-.6186,-.899;1.6897,-.5047,1.2415;3.0581,-.2024,-.5595;-.7061,1.7158,-.1787;-1.2184,.287,-.096;-.6477,2.3604,1.2167;-1.5526,2.5625,-1.1435;-.4202,-.8144,-.4142;-2.5289,.0117,.3214;-.8789,-2.1247,-.3344;-3.0112,-1.2917,.4097;-2.1856,-2.3675,.0791;1.8824,-.4406,.033;4.2673,.0338,.2202;.3113,1.6892,-.5745;-1.6478,2.4381,1.6536;-.2291,3.3689,1.1499;-.0223,1.7741,1.8949;-1.5803,2.1157,-2.1413;-1.1302,3.5677,-1.2312;-2.5818,2.6612,-.7861;-3.18,.8384,.5823;-.208,-2.9344,-.5957;-4.0302,-1.468,.735;-2.5527,-3.3851,.1439;3.0847,-.1391,-1.5666;5.0934,.1857,-.4718;4.4931,-.8239,.8567;4.1631,.9213,.8482; 0.9719468 0.5125982 0.3890699 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 398 RedAO= T EigKep= 1.11D-06 NBF= 398 NBsUse= 398 1.00D-06 EigRej= -1.00D+00 NBFU= 398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 412 412 412 412 412 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -633.648038341364 -633.648038341 1 6.308908043237e+02 -3.289930018090e+03 1.119114736996e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246378678 LenY= 4246208493 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.2707 235.23 0.0058 0.000 51 53 0.23092 51 54 -0.38273 52 53 0.49461 52 54 0.22914 -633.454344778 2 Singlet-A 5.8559 211.72 0.0263 0.000 51 53 0.42743 51 54 0.16034 52 53 -0.28513 52 54 0.45282 3 Singlet-A 6.2229 199.24 0.0137 0.000 50 53 0.67697 50 54 0.12600 4 Singlet-A 6.2828 197.34 0.0031 0.000 52 55 0.66228 52 56 0.20030 5 Singlet-A 6.3287 195.91 0.0357 0.000 50 53 -0.13508 50 54 0.65893 51 54 0.15958 6 Singlet-A 6.4588 191.96 0.0635 0.000 51 53 -0.13028 51 55 0.61403 51 56 0.20345 52 54 0.11572 7 Singlet-A 6.5119 190.40 0.6128 0.000 50 53 -0.11741 51 53 0.41015 51 54 0.21048 51 55 0.19945 51 59 0.11772 52 53 0.13706 52 54 -0.37006 52 58 0.11085 8 Singlet-A 6.5194 190.18 0.7094 0.000 50 54 -0.18864 51 53 -0.19265 51 54 0.44110 52 53 0.33327 52 54 0.23697 52 58 0.11396 9 Singlet-A 6.5923 188.07 0.0128 0.000 52 55 -0.20167 52 56 0.62392 52 57 0.22478 10 Singlet-A 6.6216 187.24 0.0083 0.000 50 55 0.63014 50 56 -0.21985 51 56 -0.17912 PT10518.500S 2023-10-14T01:34:26.000 -19.17713 -19.11318 -14.34779 -10.33339 -10.23844 -10.19868 -10.18701 -10.17896 -10.17738 -10.17713 -10.17604 -10.17548 -10.15252 -10.15197 -1.12233 -1.03344 -0.94050 -0.86648 -0.80421 -0.76171 -0.73843 -0.71145 -0.67949 -0.63514 -0.62964 -0.59238 -0.57550 -0.55709 -0.50700 -0.50040 -0.49019 -0.46502 -0.45851 -0.44676 -0.44009 -0.43089 -0.42695 -0.41396 -0.40726 -0.39608 -0.38272 -0.38168 -0.36892 -0.36260 -0.33914 -0.33826 -0.32547 -0.31785 -0.30617 -0.27295 -0.25893 -0.25195 -0.02051 -0.01470 0.00415 0.01620 0.02155 0.02614 0.02854 0.03685 0.04173 0.04284 0.04531 0.05639 0.06003 0.06540 0.06851 0.07283 0.07767 0.08320 0.08931 0.09535 0.09884 0.10585 0.10920 0.11664 0.12035 0.12397 0.12584 0.12956 0.13358 0.14009 0.14616 0.15203 0.15551 0.16325 0.16516 0.17073 0.17781 0.18424 0.18684 0.19162 0.19465 0.19900 0.20491 0.20623 0.20706 0.21184 0.21460 0.21549 0.22506 0.22826 0.23193 0.23345 0.23389 0.23718 0.24267 0.24753 0.25418 0.25520 0.26057 0.26548 0.26717 0.27036 0.27616 0.28253 0.28615 0.28807 0.29357 0.30152 0.30568 0.31026 0.31475 0.31857 0.32720 0.33309 0.33959 0.34760 0.35671 0.36929 0.37743 0.38165 0.39060 0.40518 0.42278 0.42811 0.43551 0.44067 0.45395 0.45748 0.47230 0.47918 0.49580 0.50675 0.51385 0.52356 0.53652 0.53996 0.54429 0.56244 0.56331 0.57112 0.57500 0.58425 0.59132 0.60154 0.61338 0.62219 0.62676 0.63483 0.64638 0.65232 0.66092 0.66611 0.67103 0.67750 0.68454 0.68791 0.69882 0.70891 0.71003 0.71483 0.72022 0.72852 0.73540 0.74679 0.75540 0.76761 0.77801 0.78250 0.78674 0.79505 0.81842 0.83763 0.84521 0.84647 0.86163 0.86825 0.87287 0.90119 0.91116 0.91698 0.92585 0.94314 0.96660 0.98229 1.00594 1.02690 1.03069 1.04371 1.05415 1.06344 1.07425 1.08573 1.09117 1.11597 1.12919 1.13564 1.14728 1.16034 1.20890 1.21049 1.22861 1.23321 1.24639 1.26726 1.28692 1.32049 1.34018 1.34263 1.37738 1.40700 1.42577 1.44058 1.45036 1.46219 1.47852 1.49365 1.49511 1.50559 1.50828 1.52440 1.54033 1.54568 1.54976 1.55902 1.56633 1.56906 1.58023 1.59741 1.61145 1.62040 1.63523 1.64237 1.65393 1.66542 1.67368 1.69016 1.69809 1.70403 1.71591 1.75136 1.75250 1.77072 1.77794 1.78248 1.79641 1.80102 1.81507 1.82922 1.83651 1.85247 1.87207 1.89861 1.90305 1.91580 1.92481 1.93471 1.95347 1.96404 1.97901 1.98760 2.01272 2.02201 2.04436 2.06204 2.06788 2.07279 2.08856 2.10484 2.11769 2.13678 2.15358 2.18103 2.19712 2.22793 2.26392 2.29585 2.30476 2.31466 2.34982 2.37107 2.40432 2.41035 2.41881 2.43055 2.44633 2.48404 2.49230 2.51007 2.52343 2.52633 2.53474 2.54725 2.56415 2.58519 2.59587 2.60528 2.61157 2.61561 2.64884 2.65530 2.66200 2.69400 2.70095 2.70271 2.71784 2.72541 2.74196 2.75721 2.76516 2.78203 2.78911 2.80176 2.81394 2.82843 2.84510 2.85850 2.88020 2.89551 2.89910 2.92058 2.93375 2.95264 2.96971 2.97923 2.99541 2.99697 3.04270 3.06788 3.09213 3.12628 3.13925 3.16236 3.20126 3.23184 3.28112 3.35637 3.37083 3.38919 3.40459 3.42837 3.46593 3.54635 3.56691 3.59621 3.64620 3.68448 3.75762 3.77140 3.79067 3.80300 3.82240 3.84718 3.86422 3.87464 3.94590 4.03957 4.04756 4.09366 4.13635 4.17474 4.20162 4.30032 4.38809 4.82370 4.84491 4.90040 5.08906 5.15887 5.20967 5.43612 5.73732 5.90697 23.57856 23.84673 23.85664 23.93026 23.93845 23.97368 23.97921 23.99522 24.07465 24.09640 24.19238 35.61226 49.94691 50.01791 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.104105 -0.421104 -0.340422 0.502473 1.373792 -0.649007 -0.681279 -1.328012 -0.710943 0.472975 -0.136805 -0.288681 0.004040 -0.285259 0.144476 0.156179 0.151523 0.147989 0.151669 0.152646 0.152800 0.168777 0.163011 0.163677 0.168237 0.343566 0.171817 0.176068 0.179901 -0.00000 1.9260 1.3268 -3.3466 4.0828 -60.8892 -78.1773 -91.0970 2.3067 -10.4401 1.4432 15.8320 -1.4561 -14.3758 2.3067 -10.4401 1.4432 89.1190 -17.0313 -15.6554 -2.3385 -0.5726 -10.3660 14.2412 5.6644 -2.0475 2.9613 -1986.7388 -1218.4265 -394.1227 24.4199 -107.9150 29.9373 4.8062 -31.6507 2.2343 -606.4850 -470.7230 -299.6634 -3.9882 -7.6150 -3.5556 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON22 VALENTIN 2023-10-14T00:00:00.000 0 Electronic spectrum Isoprocarb/ CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-633.6480383 RMSD=4.694e-09 PG=C01 [X(C11H15N1O2)] 0 0.8871648303 0.5357970302 0.8885485268 0 1.5085299032 0.5988359192 -1.3136600727 0 3.0339150397 0.2242098619 0.3417639371 0 -0.6879000555 -1.8007571516 0.1373199761 0 -1.2493720693 -0.3895594222 0.1996796213 0 -0.7284349911 -2.3453603843 -1.3006513597 0 -1.4226371037 -2.7423258957 1.1057519526 0 -0.4614192507 0.7160939756 0.5287977341 0 -2.5984565717 -0.1347321955 -0.087107547 0 -0.9655959568 2.0110028757 0.581116276 0 -3.1266585393 1.1530389591 -0.0417328988 0 -2.3095961186 2.2333299898 0.2955059014 0 1.805240259 0.4589912491 -0.1328785772 0 4.179072867 0.0868748398 -0.5501293331 0 0.3582329849 -1.7639545795 0.4484450027 0 -1.7592531586 -2.4296885052 -1.6578288525 0 -0.2746491368 -3.3400237586 -1.3410635863 0 -0.181519202 -1.6911969071 -1.9845554622 0 -1.3791489142 -2.3665210568 2.1318044951 0 -0.9633430168 -3.7349961097 1.0860224458 0 -2.4748733285 -2.854145097 0.8285427485 0 -3.2435189171 -0.9649349196 -0.351824843 0 -0.3002513533 2.8250081939 0.843330301 0 -4.174654824 1.3136115103 -0.268205786 0 -2.712286177 3.2386974795 0.3342707391 0 3.1480546885 0.0928860689 1.3360550992 0 5.0653341827 -0.0816643338 0.0584680204 0 4.3232971519 0.9940068393 -1.1401919229 0 4.0494055915 -0.7586542639 -1.2292648671 Gaussian 16 14-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C11H15NO2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8872,.5358,.8885;1.5085,.5988,-1.3137;3.0339,.2242,.3418;-.6879,-1.8008,.1373;-1.2494,-.3896,.1997;-.7284,-2.3454,-1.3007;-1.4226,-2.7423,1.1058;-.4614,.7161,.5288;-2.5985,-.1347,-.0871;-.9656,2.011,.5811;-3.1267,1.153,-.0417;-2.3096,2.2333,.2955;1.8052,.459,-.1329;4.1791,.0869,-.5501;.3582,-1.764,.4484;-1.7593,-2.4297,-1.6578;-.2746,-3.34,-1.3411;-.1815,-1.6912,-1.9846;-1.3791,-2.3665,2.1318;-.9633,-3.735,1.086;-2.4749,-2.8541,.8285;-3.2435,-.9649,-.3518;-.3003,2.825,.8433;-4.1747,1.3136,-.2682;-2.7123,3.2387,.3343;3.1481,.0929,1.3361;5.0653,-.0817,.0585;4.3233,.994,-1.1402;4.0494,-.7587,-1.2293; oldchk=/home/valentin/Almacen/Insecticides/G1/Isoprocarb/gaussian/water/CONF2/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Isoprocarb/ CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 765 A 681 A 681 977 765 52 52 906.2928698804 29 29 29 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0260843117 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.289059 0.000000 2.237096 2.282011 0.000000 2.916275 3.561979 4.241957 0.000000 2.428089 3.297445 4.329371 1.520072 0.000000 3.962805 3.697631 4.843088 1.538180 2.519430 0.000000 4.016024 5.060500 5.407853 1.537612 2.527152 2.535799 0.000000 1.407340 2.699833 3.534727 2.557164 1.397017 3.576407 3.635586 0.000000 3.681178 4.348550 5.660069 2.544844 1.402574 3.139514 3.099195 2.381213 0.000000 2.388194 3.421358 4.387027 3.847543 2.447187 4.751336 4.803984 1.390583 2.777937 0.000000 4.166196 4.838379 6.241992 3.834647 2.441740 4.424381 4.403893 2.760421 1.392627 2.407122 0.000000 3.667778 4.454107 5.708924 4.350722 2.830690 5.100215 5.118627 2.402538 2.416103 1.391883 1.395833 0.000000 1.375527 1.225495 1.337927 3.375680 3.187678 3.955704 4.711882 2.375218 4.443776 3.255159 4.981329 4.501519 0.000000 3.620495 2.824338 1.457985 5.265279 5.500656 5.528353 6.490414 4.805639 6.796941 5.607995 7.400600 6.886595 2.438780 0.000000 2.400483 3.164013 3.335184 1.092038 2.129610 2.139677 2.135594 2.613222 3.418069 4.002553 4.570951 4.808221 2.715374 4.361369 0.000000 4.720346 4.468648 5.832325 2.183097 2.805787 1.094200 2.801505 4.044954 2.904867 5.036120 4.161430 5.085483 4.834828 6.543990 3.059957 0.000000 4.619845 4.323782 5.146092 2.173876 3.468316 1.094034 2.768036 4.470275 4.152876 5.727623 5.478123 6.154806 4.496461 5.674932 2.467159 1.770056 0.000000 3.788973 2.924144 4.406763 2.184212 2.757799 1.093056 3.492169 3.491466 3.444485 4.572060 4.531896 5.012914 3.463990 4.922792 2.493214 1.772390 1.772395 0.000000 3.886556 5.385467 5.421371 2.185379 2.767368 3.493656 1.093574 3.593657 3.375080 4.662443 4.490585 5.039480 4.822100 6.641216 2.493047 3.809172 3.772060 4.339908 0.000000 4.658653 5.536310 5.675148 2.171908 3.472659 2.771729 1.093954 4.513827 4.124528 5.768140 5.463026 6.169135 5.171103 6.612725 2.457249 3.141022 2.553634 3.770519 1.771801 0.000000 4.774789 5.690309 6.329295 2.186479 2.823385 2.800424 1.093869 4.109799 2.872089 5.099883 4.152075 5.117993 5.497324 7.404413 3.059327 2.621892 3.127980 3.811226 1.771124 1.768309 0.000000 4.566538 5.094357 6.426609 2.732956 2.147519 3.021836 2.932449 3.367704 1.084167 3.862061 2.143741 3.394134 5.250283 7.499366 3.775113 2.460527 3.928591 3.545294 3.407159 3.865210 2.356523 0.000000 2.579242 3.588891 4.258214 4.695362 3.412999 5.613618 5.685404 2.138323 3.861026 1.083533 3.401087 2.165101 3.314229 5.431708 4.652754 5.999693 6.540631 5.329835 5.456754 6.597897 6.081281 4.945188 0.000000 5.250247 5.822583 7.315896 4.692675 3.417161 5.131321 5.090382 3.844523 2.148231 3.392014 1.084145 2.154553 6.042171 8.448025 5.525584 4.666638 6.165824 5.283925 5.207521 6.134729 4.632743 2.462880 4.304746 0.000000 4.535300 5.244028 6.488915 5.434430 3.914394 6.147385 6.166929 3.386410 3.401550 2.149208 2.159411 1.083709 5.324757 7.629350 5.870916 6.083365 7.213071 6.007129 6.035467 7.228854 6.117467 4.292256 2.499638 2.491477 0.000000 2.346925 3.156742 1.009400 4.442679 4.567435 5.284358 5.383557 3.750781 5.924491 4.601220 6.511087 5.954007 2.023598 2.149587 3.466816 6.277611 5.537755 5.029460 5.213202 5.623059 6.368664 6.694784 4.426972 7.595123 6.726314 0.000000 4.304346 3.872554 2.073760 6.005098 6.323785 6.367047 7.090112 5.603805 7.665357 6.405040 8.285124 7.733368 3.310156 1.088235 5.013879 7.418483 6.410228 5.856109 7.144974 7.123738 8.070588 8.365736 6.152582 9.350450 8.461220 2.310553 0.000000 4.016559 2.847660 2.109807 5.878336 5.896113 6.057815 7.212503 5.075064 7.091806 5.654164 7.532181 6.898726 2.764332 1.091725 5.084472 6.999075 6.321810 5.311934 7.383563 7.434249 8.056011 7.855933 5.353889 8.548549 7.530744 2.885310 1.773266 0.000000 4.020013 2.882005 2.113143 5.039404 5.500469 5.034927 6.271404 5.060949 6.774059 6.008221 7.520685 7.191231 2.778669 1.092226 4.177331 6.059417 5.037203 4.397820 6.584165 6.272704 7.154849 7.348415 6.004815 8.535402 8.008991 2.849284 1.774453 1.776168 0.000000 C11H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;1;2;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8865,-.6186,-.899;1.6897,-.5047,1.2415;3.0581,-.2024,-.5595;-.7061,1.7158,-.1787;-1.2184,.287,-.096;-.6477,2.3604,1.2167;-1.5526,2.5625,-1.1435;-.4202,-.8144,-.4142;-2.5289,.0117,.3214;-.8789,-2.1247,-.3344;-3.0112,-1.2917,.4097;-2.1856,-2.3675,.0791;1.8824,-.4406,.033;4.2673,.0338,.2202;.3113,1.6892,-.5745;-1.6478,2.4381,1.6536;-.2291,3.3689,1.1499;-.0223,1.7741,1.8949;-1.5803,2.1157,-2.1413;-1.1302,3.5677,-1.2312;-2.5818,2.6612,-.7861;-3.18,.8384,.5823;-.208,-2.9344,-.5957;-4.0302,-1.468,.735;-2.5527,-3.3851,.1439;3.0847,-.1391,-1.5666;5.0934,.1857,-.4718;4.4931,-.8239,.8567;4.1631,.9213,.8482; 0.9719468 0.5125982 0.3890699 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 681 RedAO= T EigKep= 1.13D-06 NBF= 681 NBsUse= 679 1.00D-06 EigRej= 9.95D-07 NBFU= 679 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 762 762 762 762 762 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -633.652371489787 -633.690849427700 -0.038477937914 -633.690863832818 -0.000014405118 -633.691022696885 -0.000158864067 -633.691030464752 -0.000007767867 -633.691032780339 -0.000002315587 -633.691032887492 -0.000000107153 -633.691032898593 -0.000000011101 -633.691032899072 -0.000000000479 -633.691032899305 -0.000000000233 -633.691032899302 0.000000000003 -633.691032899 11 6.307129366580e+02 -3.289957121242e+03 1.119276713256e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245536786 LenY= 4244950796 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT7378.100S 2023-10-14T01:39:36.000 -19.17624 -19.11138 -14.34619 -10.32971 -10.23646 -10.19695 -10.18546 -10.17720 -10.17590 -10.17586 -10.17449 -10.17393 -10.15133 -10.15080 -1.11833 -1.02961 -0.93808 -0.86438 -0.80295 -0.75947 -0.73692 -0.70976 -0.67901 -0.63326 -0.62800 -0.59051 -0.57387 -0.55561 -0.50564 -0.49898 -0.48873 -0.46392 -0.45708 -0.44556 -0.43892 -0.43005 -0.42587 -0.41307 -0.40670 -0.39519 -0.38241 -0.38067 -0.36786 -0.36216 -0.33852 -0.33776 -0.32479 -0.31685 -0.30498 -0.27260 -0.25838 -0.25134 -0.02056 -0.01441 0.00316 0.01500 0.02032 0.02608 0.02910 0.03570 0.04095 0.04119 0.04372 0.05503 0.05864 0.06387 0.06758 0.07132 0.07754 0.08142 0.08752 0.09410 0.09640 0.10386 0.10721 0.11502 0.12179 0.12293 0.12400 0.12713 0.13075 0.13840 0.14438 0.14916 0.15375 0.15961 0.16383 0.16656 0.17324 0.18008 0.18390 0.18693 0.19111 0.19463 0.19824 0.20077 0.20258 0.20622 0.20929 0.21109 0.21835 0.22156 0.22461 0.22581 0.23074 0.23452 0.23793 0.23903 0.24471 0.24860 0.25345 0.25686 0.25944 0.26453 0.27010 0.27347 0.27384 0.28120 0.28344 0.28936 0.29974 0.30210 0.30433 0.31126 0.31805 0.31864 0.33188 0.33457 0.34020 0.34675 0.35162 0.35459 0.35603 0.36274 0.36687 0.37965 0.38432 0.38873 0.39861 0.40066 0.40512 0.40903 0.41769 0.42411 0.42903 0.43149 0.43719 0.44823 0.45335 0.45858 0.46367 0.47089 0.47683 0.48139 0.48817 0.49045 0.49584 0.50187 0.50484 0.52204 0.53265 0.53742 0.54228 0.54554 0.55220 0.55479 0.56042 0.56474 0.57396 0.58111 0.58207 0.58921 0.59235 0.59374 0.60218 0.61018 0.61285 0.62075 0.62537 0.62889 0.63269 0.63972 0.64859 0.65374 0.65627 0.66091 0.66816 0.67073 0.67928 0.68353 0.68736 0.69747 0.70337 0.70935 0.71464 0.71827 0.72698 0.73433 0.73874 0.74884 0.75361 0.75635 0.76932 0.77387 0.77900 0.78396 0.78685 0.80140 0.81158 0.81653 0.82122 0.83040 0.84496 0.84622 0.86103 0.87080 0.87531 0.88092 0.88532 0.89267 0.89573 0.90689 0.92301 0.92984 0.94050 0.94712 0.95907 0.97282 0.99338 1.00061 1.00275 1.01979 1.02900 1.03405 1.03552 1.04147 1.05038 1.05673 1.06166 1.06493 1.07512 1.08101 1.08156 1.09832 1.10744 1.11057 1.12208 1.12773 1.13504 1.14600 1.15051 1.15305 1.15880 1.16632 1.17300 1.18280 1.18713 1.19605 1.19775 1.21367 1.22236 1.22977 1.23668 1.24147 1.24547 1.24884 1.25814 1.26617 1.27005 1.27940 1.28501 1.28814 1.29675 1.30527 1.31074 1.31104 1.31925 1.32534 1.33416 1.34546 1.35316 1.35856 1.36528 1.37369 1.37857 1.38997 1.39673 1.40379 1.41423 1.42197 1.42582 1.43619 1.43970 1.44203 1.45113 1.46015 1.46480 1.47206 1.48102 1.48766 1.50385 1.50805 1.51214 1.51581 1.51826 1.52774 1.53750 1.54644 1.55820 1.57003 1.58056 1.58471 1.59803 1.61947 1.62665 1.64390 1.64951 1.66516 1.68774 1.69755 1.71278 1.71460 1.72030 1.74872 1.75518 1.77598 1.78207 1.81475 1.82822 1.84367 1.85705 1.86913 1.88283 1.89347 1.90612 1.92316 1.92688 1.94111 1.96420 1.97410 1.99145 2.00049 2.02844 2.04266 2.05327 2.06227 2.06753 2.08024 2.09313 2.10312 2.11875 2.12721 2.14011 2.14118 2.15491 2.16571 2.18246 2.18783 2.21714 2.24825 2.26570 2.28189 2.29425 2.30564 2.32901 2.36165 2.36975 2.40421 2.41560 2.42448 2.43984 2.44250 2.46145 2.48128 2.49569 2.50834 2.52898 2.55440 2.56527 2.58001 2.64625 2.66424 2.67702 2.71058 2.73747 2.73981 2.76850 2.77523 2.77977 2.78987 2.79777 2.80275 2.81004 2.82881 2.84500 2.85174 2.86299 2.86941 2.87091 2.88332 2.89934 2.90262 2.90886 2.91621 2.92588 2.93020 2.94045 2.95396 2.97263 2.98542 2.99284 3.02146 3.03229 3.04290 3.05451 3.05805 3.07709 3.08243 3.10027 3.11076 3.13325 3.14582 3.15074 3.16389 3.17640 3.18366 3.19603 3.20562 3.22752 3.23245 3.25600 3.26097 3.26593 3.27190 3.27674 3.28302 3.29080 3.30311 3.32150 3.32459 3.33138 3.34944 3.36098 3.37874 3.38864 3.39422 3.40345 3.42141 3.42543 3.43842 3.45807 3.46740 3.48386 3.48628 3.49795 3.51611 3.55621 3.56164 3.57834 3.57979 3.59572 3.60668 3.61723 3.63304 3.63970 3.67726 3.68905 3.69855 3.70844 3.73727 3.74868 3.75524 3.76223 3.77621 3.77910 3.79881 3.81155 3.82061 3.83121 3.83854 3.86102 3.86937 3.89557 3.92147 3.93315 3.94876 3.96623 3.97600 4.02144 4.02869 4.06985 4.09091 4.10139 4.11220 4.13753 4.16362 4.18000 4.18744 4.20360 4.23249 4.23608 4.24491 4.24798 4.26562 4.28665 4.30077 4.30955 4.31833 4.32701 4.33934 4.34535 4.35254 4.35653 4.37999 4.38739 4.39558 4.39969 4.41357 4.42164 4.43033 4.43785 4.45675 4.47414 4.48254 4.49550 4.53875 4.55736 4.56903 4.57073 4.58193 4.59303 4.60501 4.62523 4.63192 4.64004 4.65566 4.67477 4.69868 4.70989 4.71578 4.73240 4.75616 4.76794 4.77498 4.79089 4.79765 4.84030 4.87171 4.92699 4.95575 4.98187 4.99990 5.03586 5.10784 5.13224 5.18965 5.24809 5.25521 5.29553 5.33061 5.35829 5.39328 5.43478 5.47296 5.49735 5.54892 5.55889 5.58439 5.62408 5.65439 5.71156 5.76086 5.77411 5.78408 5.79558 5.80955 5.82393 5.83230 5.83980 5.87125 5.91879 5.92845 5.96918 6.00093 6.07441 6.13524 6.18252 6.24618 6.28408 6.38184 6.61770 6.64911 6.78496 7.00318 7.08849 7.09940 7.13771 7.16271 7.17349 7.18848 7.26358 7.27873 7.28860 7.30562 7.31607 7.31983 7.33598 7.34153 7.34959 7.38650 7.39645 7.42057 7.43952 7.45647 7.47379 7.51519 7.52595 7.57265 7.58892 7.63043 7.65135 7.67873 7.70352 7.73407 7.81351 7.81473 7.87530 7.91491 7.94269 7.94957 7.96334 7.98801 7.99630 8.00866 8.05062 8.06078 8.10565 8.17088 8.17826 8.24755 8.29814 8.32377 8.35184 8.40537 8.49765 8.51433 8.59001 8.60668 8.89533 9.38136 10.36591 10.60904 10.79440 11.18943 11.34123 14.41550 14.44737 14.46941 14.47763 14.61969 14.68359 14.82965 14.96875 15.12807 15.18538 24.07076 24.33900 24.36473 24.39540 24.54342 24.95823 24.98614 25.20735 25.37057 25.41717 25.79382 36.16763 50.25010 50.47935 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.728097 -0.806577 -0.851557 0.101484 0.636902 -0.540267 -0.525164 0.412481 -0.303207 -0.232858 -0.483890 -0.172254 1.105981 -0.086004 0.141109 0.165361 0.156385 0.155726 0.155796 0.155355 0.166640 0.151376 0.155865 0.155941 0.156535 0.273097 0.156631 0.160954 0.166255 -0.00000 1.9503 1.3242 -3.4335 4.1649 -61.3216 -78.2510 -90.7070 2.1894 -10.4812 1.4834 15.4382 -1.4911 -13.9471 2.1894 -10.4812 1.4834 88.6924 -16.8436 -15.8268 -1.7191 -0.5001 -11.0912 14.2168 5.3449 -2.1434 2.9113 -1997.7383 -1221.1928 -393.0275 22.2715 -108.5973 28.7653 4.8679 -31.7841 2.4295 -606.8803 -470.7798 -299.2660 -3.5787 -7.6934 -3.5331 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON22 VALENTIN 2023-10-14T00:00:00.000 0 Single Point Isoprocarb/ CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-633.6910329 RMSD=4.298e-09 Dipole=0.8952153,-0.5838891,1.2420235 Quadrupole=12.7228518,-1.4453639,-11.2774879,-1.5108852,5.6919545,2.141142 PG=C01 [X(C11H15N1O2)] 0 0.8871648303 0.5357970302 0.8885485268 0 1.5085299032 0.5988359192 -1.3136600727 0 3.0339150397 0.2242098619 0.3417639371 0 -0.6879000555 -1.8007571516 0.1373199761 0 -1.2493720693 -0.3895594222 0.1996796213 0 -0.7284349911 -2.3453603843 -1.3006513597 0 -1.4226371037 -2.7423258957 1.1057519526 0 -0.4614192507 0.7160939756 0.5287977341 0 -2.5984565717 -0.1347321955 -0.087107547 0 -0.9655959568 2.0110028757 0.581116276 0 -3.1266585393 1.1530389591 -0.0417328988 0 -2.3095961186 2.2333299898 0.2955059014 0 1.805240259 0.4589912491 -0.1328785772 0 4.179072867 0.0868748398 -0.5501293331 0 0.3582329849 -1.7639545795 0.4484450027 0 -1.7592531586 -2.4296885052 -1.6578288525 0 -0.2746491368 -3.3400237586 -1.3410635863 0 -0.181519202 -1.6911969071 -1.9845554622 0 -1.3791489142 -2.3665210568 2.1318044951 0 -0.9633430168 -3.7349961097 1.0860224458 0 -2.4748733285 -2.854145097 0.8285427485 0 -3.2435189171 -0.9649349196 -0.351824843 0 -0.3002513533 2.8250081939 0.843330301 0 -4.174654824 1.3136115103 -0.268205786 0 -2.712286177 3.2386974795 0.3342707391 0 3.1480546885 0.0928860689 1.3360550992 0 5.0653341827 -0.0816643338 0.0584680204 0 4.3232971519 0.9940068393 -1.1401919229 0 4.0494055915 -0.7586542639 -1.2292648671