Gaussian 16 GINC-CIBELES14 ALCAMI Optimization Pyridalyl CONF38 gas EM64L-G16RevC.01 2-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 124 124 754 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C18H14Cl4F3NO3)] C1[X(C18H14Cl4F3NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 477.0047095999997 0 1 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4629,2.5103,3.0522;.0177,3.2128,-1.675;3.3848,-2.0172,-2.2627;4.3068,.617,-1.5571;-.6409,-5.0574,.5684;.6912,-4.6115,-1.066;1.12,-3.8804,.9069;-2.1701,3.6099,.3824;-2.7925,.5038,-.9201;1.8019,.1409,1.9715;-2.4093,-1.3671,.3354;-4.1937,2.3311,-.2949;-3.0923,3.3136,-.6629;-3.758,.9157,.0418;-1.1997,2.7311,.6905;-1.191,2.1295,1.9526;-.1219,2.438,-.1382;-2.0914,-.5985,-.6844;.8576,.9772,1.4909;-.1932,1.2668,2.3562;.892,1.5668,.2355;-1.036,-.8862,-1.5594;-.6492,-2.8606,-.2644;-.3147,-2.0332,-1.3392;-1.7028,-2.4695,.542;.1227,-4.1035,.0305;3.0262,.0146,1.2853;2.9397,-.9563,.1493;3.4748,-.8013,-1.0521;-4.7701,2.7101,.5522;-4.8768,2.313,-1.1496;-3.55,4.2741,-.8995;-2.5769,2.9763,-1.5621;-4.6193,.2422,.0226;-3.3401,.8557,1.0459;-.2183,.8239,3.342;1.6901,1.3821,-.4681;-.8034,-.2157,-2.3746;.5031,-2.2824,-2.0015;-2.0102,-3.0681,1.3916;3.7253,-.3811,2.0255;3.4111,.9879,.9679;2.4331,-1.8891,.3585; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6470766/Gau-3818712.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6470766/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Pyridalyl CONF38 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 35 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 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 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 3 3 3 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 6 7 8 8 9 9 10 10 11 11 12 12 12 12 13 13 14 14 15 15 16 17 18 19 19 20 21 22 22 23 23 23 24 25 27 27 27 28 28 16 17 29 29 26 26 26 13 15 14 18 19 27 18 25 13 14 30 31 32 33 34 35 16 17 20 21 22 20 21 36 37 24 38 24 25 26 39 40 28 41 42 29 43 1.724 1.7267 1.7182 1.7201 1.335 1.3355 1.3463 1.4251 1.3449 1.4238 1.3275 1.3499 1.4092 1.3159 1.3256 1.5211 1.5188 1.0924 1.0943 1.0901 1.0899 1.0936 1.0892 1.3982 1.3908 1.3794 1.3881 1.4008 1.3917 1.3873 1.0811 1.0799 1.3726 1.0809 1.397 1.3832 1.4925 1.0815 1.0839 1.4968 1.0923 1.0937 1.3243 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 13 14 19 18 13 13 13 14 14 30 8 8 8 12 12 32 9 9 9 12 12 34 8 8 16 1 1 15 2 2 15 9 9 11 10 10 20 16 16 19 17 17 19 18 18 24 24 24 25 22 22 23 11 11 23 5 5 5 6 6 7 10 10 10 28 28 41 27 27 29 3 3 4 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 15 18 27 25 14 30 31 30 31 31 12 32 33 32 33 33 12 34 35 34 35 35 16 17 17 15 20 20 15 21 21 11 22 22 20 21 21 19 36 36 19 37 37 24 38 38 25 26 26 23 39 39 23 40 40 6 7 23 7 23 23 28 41 42 41 42 42 29 43 43 4 28 28 119.9398 118.5784 119.3321 118.5322 116.6038 110.2194 105.8843 107.6244 109.6815 106.3838 115.1764 104.3412 111.3104 108.5208 110.0123 106.9856 108.3246 110.1284 110.2868 110.1268 111.4515 106.5251 119.5019 124.0762 116.2559 118.4351 119.0253 122.5278 119.8961 117.5298 122.5399 119.669 117.2256 123.1046 115.8303 124.624 119.53 119.6313 120.4158 119.9499 119.4897 118.1457 122.3613 117.8583 120.3855 121.7552 117.6076 121.4259 120.9455 119.5043 119.4493 121.0464 123.3878 115.4865 121.1223 107.6056 106.2506 112.2593 106.3879 112.0106 111.9449 112.1797 104.9813 111.5494 108.4413 112.1637 107.086 126.106 116.074 117.742 113.7005 122.361 123.9371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 15 15 15 13 13 18 18 18 14 14 27 27 19 19 19 25 25 18 18 14 14 14 30 30 30 31 31 31 13 13 13 30 30 30 31 31 31 8 8 17 17 8 8 16 16 1 1 15 15 2 2 15 15 9 9 11 11 10 10 21 21 10 10 20 20 18 18 38 38 25 25 26 26 24 24 26 26 24 24 24 25 25 25 10 10 41 41 42 42 27 27 43 43 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 28 28 28 28 13 13 13 15 15 14 14 14 18 18 19 19 27 27 27 18 18 25 25 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 12 32 33 16 17 12 34 35 11 22 20 21 28 41 42 9 22 23 40 8 32 33 8 32 33 8 32 33 9 34 35 9 34 35 9 34 35 1 20 1 20 2 21 2 21 19 36 19 36 19 37 19 37 24 38 24 38 16 36 16 36 17 37 17 37 23 39 23 39 22 39 22 39 11 40 11 40 5 6 7 5 6 7 29 43 29 43 29 43 3 4 3 4 77.6802 -163.4736 -48.4248 -116.0198 68.8449 167.6613 -71.8448 45.4425 8.1924 -172.1206 -166.8095 11.7322 -83.3328 159.1041 43.4664 179.3236 -0.3441 -0.3526 -179.6835 -64.7665 178.7387 62.0016 58.2809 -58.2139 -174.951 172.9474 56.4526 -60.2845 -44.2047 -164.6996 77.2996 -168.5855 70.9196 -47.0812 76.0765 -44.4184 -162.4192 1.7545 -176.9882 177.2623 -1.4804 -0.5882 177.2288 -175.8675 1.9495 -178.3769 0.9986 0.3587 179.7342 176.5737 -2.781 -1.2921 179.3532 -179.0655 1.2787 0.6098 -179.046 179.0036 -0.3749 0.3828 -178.9956 -178.4258 0.9005 0.0655 179.3919 -0.1886 179.7582 179.4622 -0.591 -0.4359 179.6182 -178.7867 1.2674 0.7391 -179.9665 179.0983 -1.6074 -148.3911 -27.1951 92.2089 33.3128 154.5088 -86.0872 138.4479 -44.8533 -106.0708 70.628 11.9802 -171.321 176.7455 -3.7162 0.0959 179.6342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 783 A 754 A 1224 783 3775.9908096653 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 754 RedAO= T EigKep= 1.57D-06 NBF= 754 NBsUse= 750 1.00D-06 EigRej= 9.21D-07 NBFU= 750 Berny optimization. local minimum Step number 57 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00263 0.00455 0.00494 0.00720 0.00794 0.01164 0.01561 0.01639 0.01888 0.02153 0.02155 0.02217 0.02246 0.02263 0.02271 0.02277 0.02321 0.02339 0.02372 0.02465 0.02576 0.02633 0.02851 0.03038 0.03265 0.03529 0.03982 0.04680 0.04949 0.05352 0.05625 0.05733 0.05842 0.07065 0.07134 0.07513 0.08803 0.10718 0.10873 0.11356 0.11796 0.11933 0.12542 0.12747 0.13783 0.14429 0.15591 0.15741 0.15976 0.16010 0.16019 0.16106 0.16944 0.21704 0.22463 0.22576 0.22881 0.23145 0.23422 0.23661 0.23700 0.24091 0.24266 0.24554 0.24829 0.24892 0.25026 0.25059 0.25434 0.25656 0.26424 0.27739 0.28828 0.29567 0.31110 0.31802 0.32450 0.32964 0.33127 0.33227 0.33431 0.33922 0.34365 0.34374 0.34462 0.34551 0.34586 0.34678 0.34986 0.35365 0.35556 0.35863 0.35871 0.35916 0.36018 0.36100 0.37596 0.38559 0.42266 0.42846 0.43163 0.43575 0.45099 0.46606 0.47067 0.47634 0.47680 0.48505 0.49846 0.50495 0.50778 0.54177 0.55487 0.56142 0.57956 0.58788 0.61146 0.61426 0.62166 0.64283 0.91964 5.00858 -1.88373969e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.31295 3.31968 3.30034 3.30184 2.55247 2.55508 2.58604 2.73542 2.57183 2.73306 2.53659 2.58365 2.70605 2.50874 2.52646 2.88471 2.87819 2.06693 2.07162 2.06029 2.05692 2.06530 2.05484 2.66040 2.64593 2.61673 2.63340 2.65973 2.63774 2.63203 2.04293 2.03805 2.60341 2.04407 2.65138 2.62394 2.82655 2.04485 2.04993 2.83793 2.06493 2.06473 2.51108 2.04665 2.08904 2.06447 2.08163 2.05590 2.00870 1.92137 1.85748 1.88497 1.91328 1.87382 1.99252 1.81223 1.92503 1.91562 1.92083 1.89273 1.87877 1.90578 1.90350 1.94468 1.95478 1.87579 2.08588 2.16845 2.02499 2.07659 2.06743 2.13907 2.09923 2.04288 2.14070 2.08792 2.03602 2.15924 2.01508 2.17717 2.09080 2.08730 2.10854 2.08732 2.08281 2.06790 2.13240 2.05761 2.08902 2.13655 2.06814 2.11224 2.10246 2.07596 2.10613 2.10109 2.14923 2.02948 2.10438 1.87725 1.84922 1.96268 1.85032 1.95779 1.95901 1.95429 1.81611 1.93322 1.90148 1.96510 1.88612 2.20557 2.02146 2.05577 1.98469 2.13039 2.16810 1.40979 -2.78818 -0.76346 -2.06186 1.17799 2.90929 -1.26029 0.78479 0.12050 -3.02347 -2.92690 0.19707 -1.45544 2.77676 0.75389 3.12387 -0.01517 -0.00613 -3.13331 -1.13968 3.11757 1.03581 0.99508 -1.03085 -3.11261 3.02043 0.99450 -1.08727 -0.78966 -2.87873 1.30262 -2.94387 1.25024 -0.85159 1.30292 -0.78616 -2.88799 0.04364 -3.08231 3.09487 -0.03108 -0.02147 3.08965 -3.06793 0.04320 -3.11909 0.01401 0.00694 3.14004 3.08107 -0.04744 -0.03098 3.12370 -3.11825 0.02433 0.02085 -3.11975 3.13208 -0.00112 0.00718 -3.12603 -3.11889 0.00912 0.00436 3.13237 -0.00521 3.13264 3.13536 -0.00997 -0.01400 3.13132 -3.12727 0.01806 0.02064 -3.13596 3.13407 -0.02253 -2.63159 -0.51287 1.56836 0.53888 2.65760 -1.54436 2.32604 -0.84651 -1.95797 1.15266 0.13410 -3.03845 3.09904 -0.03980 -0.01106 3.13330 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 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 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0.00000 0.00003 -0.00028 -0.00025 -0.00265 -0.00262 -0.00278 -0.00237 -0.00234 -0.00250 -0.00129 -0.00043 -0.00123 -0.00036 -0.00103 -0.00016 0.00138 0.00111 0.00050 0.00023 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00005 -0.00004 -0.00004 0.00006 0.00004 0.00003 0.00003 0.00002 0.00004 0.00004 0.00001 0.00005 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00003 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00004 0.00003 0.00001 -0.00001 -0.00004 -0.00003 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00003 0.00004 0.00004 0.00004 0.00008 0.00007 0.00008 0.00014 0.00011 0.00012 0.00010 0.00012 0.00010 -0.00003 0.00002 -0.00001 0.00004 3.31297 3.31970 3.30035 3.30186 2.55248 2.55510 2.58605 2.73542 2.57183 2.73306 2.53661 2.58365 2.70605 2.50875 2.52648 2.88472 2.87821 2.06693 2.07162 2.06029 2.05692 2.06530 2.05484 2.66041 2.64594 2.61673 2.63340 2.65974 2.63774 2.63204 2.04293 2.03805 2.60342 2.04407 2.65139 2.62395 2.82655 2.04485 2.04993 2.83794 2.06493 2.06473 2.51108 2.04665 2.08903 2.06446 2.08164 2.05590 2.00871 1.92136 1.85748 1.88497 1.91327 1.87382 1.99251 1.81224 1.92503 1.91562 1.92083 1.89274 1.87878 1.90577 1.90350 1.94468 1.95479 1.87579 2.08588 2.16845 2.02499 2.07659 2.06743 2.13907 2.09922 2.04289 2.14070 2.08792 2.03601 2.15925 2.01509 2.17717 2.09080 2.08730 2.10854 2.08731 2.08281 2.06791 2.13240 2.05761 2.08901 2.13656 2.06814 2.11224 2.10245 2.07596 2.10613 2.10109 2.14923 2.02948 2.10438 1.87725 1.84922 1.96268 1.85033 1.95778 1.95901 1.95429 1.81610 1.93323 1.90148 1.96510 1.88612 2.20557 2.02146 2.05576 1.98469 2.13039 2.16810 1.40974 -2.78822 -0.76350 -2.06179 1.17803 2.90931 -1.26026 0.78480 0.12055 -3.02344 -2.92689 0.19712 -1.45545 2.77677 0.75389 3.12386 -0.01516 -0.00614 -3.13331 -1.13968 3.11757 1.03580 0.99509 -1.03085 -3.11262 3.02044 0.99450 -1.08727 -0.78970 -2.87876 1.30259 -2.94391 1.25021 -0.85162 1.30288 -0.78619 -2.88802 0.04365 -3.08233 3.09490 -0.03108 -0.02147 3.08968 -3.06794 0.04321 -3.11912 0.01400 0.00693 3.14005 3.08109 -0.04743 -0.03098 3.12368 -3.11825 0.02434 0.02084 -3.11975 3.13213 -0.00110 0.00719 -3.12603 -3.11893 0.00909 0.00436 3.13238 -0.00520 3.13265 3.13536 -0.00997 -0.01401 3.13131 -3.12724 0.01808 0.02065 -3.13596 3.13404 -0.02256 -2.63155 -0.51284 1.56840 0.53896 2.65767 -1.54428 2.32617 -0.84640 -1.95785 1.15276 0.13422 -3.03836 3.09900 -0.03978 -0.01106 3.13334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000747 0.000096 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.559279e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 6 7 8 8 9 9 10 10 11 11 12 12 12 12 13 13 14 14 15 15 16 17 18 19 19 20 21 22 22 23 23 23 24 25 27 27 27 28 28 16 17 29 29 26 26 26 13 15 14 18 19 27 18 25 13 14 30 31 32 33 34 35 16 17 20 21 22 20 21 36 37 24 38 24 25 26 39 40 28 41 42 29 43 1.7531 1.7567 1.7465 1.7473 1.3507 1.3521 1.3685 1.4475 1.361 1.4463 1.3423 1.3672 1.432 1.3276 1.3369 1.5265 1.5231 1.0938 1.0963 1.0903 1.0885 1.0929 1.0874 1.4078 1.4002 1.3847 1.3935 1.4075 1.3958 1.3928 1.0811 1.0785 1.3777 1.0817 1.4031 1.3885 1.4957 1.0821 1.0848 1.5018 1.0927 1.0926 1.3288 1.083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 13 14 19 18 13 13 13 14 14 30 8 8 8 12 12 32 9 9 9 12 12 34 8 8 16 1 1 15 2 2 15 9 9 11 10 10 20 16 16 19 17 17 19 18 18 24 24 24 25 22 22 23 11 11 23 5 5 5 6 6 7 10 10 10 28 28 41 27 27 29 3 3 4 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 15 18 27 25 14 30 31 30 31 31 12 32 33 32 33 33 12 34 35 34 35 35 16 17 17 15 20 20 15 21 21 11 22 22 20 21 21 19 36 36 19 37 37 24 38 38 25 26 26 23 39 39 23 40 40 6 7 23 7 23 23 28 41 42 41 42 42 29 43 43 4 28 28 119.6934 118.2853 119.2687 117.7945 115.0899 110.0866 106.4259 108.0006 109.6227 107.362 114.1628 103.8333 110.2962 109.7568 110.0556 108.4456 107.6457 109.1929 109.0625 111.4217 112.0006 107.4751 119.5118 124.2431 116.0236 118.9796 118.4548 122.5597 120.2768 117.0486 122.6528 119.6291 116.6552 123.7155 115.4558 124.7428 119.7937 119.5936 120.8103 119.5944 119.336 118.4818 122.1777 117.8924 119.6921 122.4155 118.4954 121.0223 120.4622 118.9437 120.6721 120.3838 123.142 116.2806 120.5722 107.5585 105.9525 112.4536 106.0156 112.1728 112.243 111.9725 104.0557 110.7651 108.9469 112.5921 108.0668 126.3697 115.821 117.7868 113.7141 122.0625 124.2232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 15 15 15 13 13 18 18 18 14 14 27 27 19 19 19 25 25 18 18 14 14 14 30 30 30 31 31 31 13 13 13 30 30 30 31 31 31 8 8 17 17 8 8 16 16 1 1 15 15 2 2 15 15 9 9 11 11 10 10 21 21 10 10 20 20 18 18 38 38 25 25 26 26 24 24 26 26 24 24 24 25 25 25 10 10 41 41 42 42 27 27 43 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 28 28 28 13 13 13 15 15 14 14 14 18 18 19 19 27 27 27 18 18 25 25 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 12 32 33 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6.989933 7.061700 3.062363 2.456543 1.767597 0.000000 4.363288 5.796782 8.584018 8.972034 6.673456 7.291372 7.192480 4.166856 2.079769 6.767367 2.775519 2.174882 3.502200 1.092910 4.281688 4.377738 5.027241 2.771030 5.758111 5.142191 5.707189 4.089173 5.066807 5.078214 4.050034 6.455015 7.820750 7.714930 8.199741 2.561045 2.421287 4.305765 3.743907 0.000000 2.748351 4.911623 7.982744 7.968805 6.518939 7.140140 6.568584 3.005610 2.073968 5.319933 2.501491 2.177838 2.972161 1.087374 2.823256 2.649033 3.752832 2.583737 4.245699 3.459811 4.370259 3.902519 4.781121 4.836268 3.748764 6.148799 6.481866 6.643919 7.276045 2.421259 3.062944 3.929327 3.370169 1.758002 0.000000 2.840689 5.603865 7.235068 6.644066 6.403388 7.082525 5.455600 4.540010 5.065730 2.534532 4.273438 5.685175 5.584261 4.906809 3.426716 2.149334 3.850092 4.698161 2.146512 1.081072 3.389778 5.325436 5.152839 5.531615 4.502818 5.910120 3.949892 4.845318 5.944558 5.756961 6.726355 6.463645 5.848987 5.586217 3.924084 0.000000 5.602354 2.776645 4.215704 2.827174 6.845356 6.120223 5.343805 4.568834 4.645720 2.754402 4.962930 6.024908 5.190395 5.544047 3.408266 3.849602 2.130378 4.289878 2.168636 3.404614 1.078491 3.762454 4.797527 4.065554 5.163711 5.658928 2.615433 2.759213 2.850551 6.727713 6.725295 5.998178 4.666701 6.468002 5.282234 4.300747 0.000000 6.371468 3.630172 4.576253 5.186897 5.703905 4.855683 5.295734 4.936329 2.558825 5.226914 3.370518 4.726679 4.520181 3.996925 4.317271 5.008679 3.606444 2.158522 4.495734 5.098272 3.697791 1.081675 3.396285 2.160006 3.812256 4.678210 5.455779 4.728457 4.556902 5.744561 4.920990 5.421718 3.668281 4.522436 4.393035 5.943836 3.645495 0.000000 7.625968 5.532020 2.834934 4.734902 3.971859 2.524624 3.345335 6.919836 4.477520 4.924695 3.873323 6.841709 6.786214 5.754474 5.963368 6.204239 5.138866 3.380432 4.860826 5.726070 4.516750 2.142386 2.162238 1.082087 3.386070 2.743499 4.825189 3.594634 3.434318 7.748638 7.144708 7.770310 6.052886 6.084681 5.852229 6.289798 4.195964 2.509581 0.000000 5.751723 7.226930 6.455797 7.720703 2.517189 3.959563 3.305496 6.696850 4.366695 4.898314 2.061176 6.113669 6.778487 4.605458 5.809872 5.192088 5.932427 3.247352 4.848064 4.686030 5.490806 3.816723 2.153363 3.392107 1.084774 2.721971 5.799755 5.415508 6.266592 6.523774 6.667786 7.846967 6.678786 4.490385 4.182904 4.593693 5.982898 4.895992 4.298406 0.000000 6.952222 6.399324 4.668603 3.866452 6.446099 6.107845 4.394076 7.361938 7.299988 2.001159 6.429280 8.784366 8.270763 7.935892 6.016467 5.551883 5.270441 6.476483 3.241154 4.286877 3.903427 6.080085 5.513887 5.579721 5.951257 5.504689 1.092713 2.124845 3.168848 9.256130 9.647283 9.160561 7.994432 8.666171 7.292018 4.339267 3.691756 6.472623 5.598197 6.253551 0.000000 6.474083 4.875531 4.454738 2.737184 7.173991 6.570615 5.238905 6.247995 6.575361 2.086571 6.279800 7.909223 7.149306 7.299520 4.974870 4.876097 4.001502 5.991654 2.622721 3.896809 2.702440 5.516064 5.684898 5.352320 6.117691 6.060076 1.092607 2.170210 2.713749 8.451359 8.732386 7.945500 6.794948 8.170175 6.784100 4.355544 2.280381 5.644631 5.353183 6.667306 1.768710 0.000000 7.192628 6.099889 2.809734 3.702132 4.324981 3.584682 2.270957 7.276635 6.042753 2.700892 4.932177 8.039338 7.773835 6.952436 5.972934 5.713055 5.136019 4.941224 3.525066 4.624532 3.863635 4.254377 3.322737 3.365241 4.185521 3.170414 2.201168 1.083042 2.068942 8.702087 8.713882 8.779140 7.300823 7.496407 6.538161 4.862163 3.529660 4.772342 3.232224 4.649679 2.573183 3.106786 0.000000 C18H14Cl4F3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.0047095999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0526,.6044,2.2503;1.8989,-2.5951,-1.6237;-4.1808,-1.2938,-1.1566;-2.6667,-3.6609,-.3431;-3.1054,3.9704,.5988;-4.0236,2.5214,-.7471;-3.4107,1.9219,1.2496;4.0966,-.9148,-.2769;2.0156,1.4011,-1.6987;-.7209,-.9681,2.484;.6759,2.6253,-.2729;4.4005,1.2209,-1.5342;4.2584,-.2984,-1.5765;3.1704,1.971,-1.0403;2.873,-.9206,.3189;2.6985,-.2622,1.551;1.7697,-1.6412,-.1542;.7975,1.7102,-1.227;.4152,-.9914,1.7238;1.5008,-.2859,2.2456;.548,-1.6715,.5156;-.2924,1.0251,-1.7959;-1.7002,2.321,-.355;-1.5568,1.3428,-1.3506;-.556,2.9196,.1552;-3.0494,2.689,.1754;-1.7902,-1.8682,2.1727;-2.6726,-1.3361,1.0802;-3.1033,-2.008,.0177;5.2453,1.5016,-.8988;4.6397,1.5384,-2.5558;5.1752,-.7436,-1.9639;3.4359,-.5783,-2.2322;3.2302,3.0361,-1.278;3.0447,1.8832,.0362;1.3985,.2287,3.1908;-.2626,-2.2352,.0817;-.1167,.2764,-2.5565;-2.4274,.8498,-1.7629;-.6274,3.6761,.9294;-2.3673,-1.9251,3.0988;-1.4044,-2.8664,1.952;-3.0034,-.3116,1.1979; 0.1695588 0.1025619 0.0832523 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= 761 756 760 760 761 MxSgAt= 43 MxSgA2= 43. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 754 RedAO= T EigKep= 1.67D-06 NBF= 754 NBsUse= 750 1.00D-06 EigRej= 9.66D-07 NBFU= 750 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= 765 760 760 764 765 MxSgAt= 43 MxSgA2= 43. 1 1.77549606e-01 -1.90437458e-01 -3.45469996e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 17 17 17 9 9 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009997902 0.002201159 0.010173384 0.001983939 0.005882516 -0.012827940 -0.001718577 -0.010932216 -0.009539700 0.006880105 0.012039269 -0.003710864 -0.009340094 -0.010796651 0.006216282 0.006580753 -0.005705836 -0.013198533 0.013093699 0.003950166 0.010650690 -0.003190612 0.010956932 0.003100009 0.000194242 0.008917428 -0.008531397 -0.000346555 -0.006156380 0.010407555 -0.008794874 0.002263684 0.008216615 -0.004038686 0.000743571 0.000406948 -0.006637667 0.001164415 -0.009710591 -0.008765861 0.002543786 0.008388580 0.003755167 -0.005096621 0.000630289 0.004234729 -0.001807872 -0.001352391 0.001431561 -0.002531425 0.003817911 0.005855540 -0.003532886 -0.004313756 -0.005681549 0.004984472 -0.001543234 0.000203854 -0.002509914 0.004296681 0.004426585 -0.001164229 -0.004257970 0.001746526 0.002790548 -0.003950520 -0.000579813 0.001097132 -0.001471666 0.005321250 -0.000718326 -0.004555125 0.000423174 -0.007449425 0.006494238 -0.007151861 0.009397025 -0.002589761 0.010939864 -0.000742849 -0.003356845 -0.001364486 -0.003235954 0.003043989 -0.003163047 0.000244419 0.005423771 0.000136279 0.000743988 0.001405678 -0.000466039 -0.000700055 -0.001695202 0.000230116 0.001308666 0.000547673 0.001518389 -0.001569052 0.001138537 0.000543806 -0.001388860 -0.000670010 0.001805350 -0.000541026 -0.001235435 0.000729878 -0.000425874 -0.000021364 -0.000077950 -0.000384913 0.000729946 -0.000669384 0.000985141 -0.000224636 0.001151428 -0.001712431 0.000349679 0.001045789 -0.001957036 0.000499486 -0.000040048 -0.000529813 0.001495791 -0.001144281 0.000540507 0.000238833 -0.001062738 -0.001165181 0.001084375 0.013198533 0.005101110 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -3115.56461066375 -3115.56483930223 -0.000228638481 -3115.56483935774 -0.000000055506 -3115.56484215224 -0.000002794506 -3115.56484227730 -0.000000125055 -3115.56484231142 -0.000000034120 -3115.56484231513 -0.000000003714 -3115.56484231550 -0.000000000364 -3115.56484231558 -0.000000000087 -3115.56484231526 0.000000000321 -3115.56484231561 -0.000000000348 -3115.56484232 11 3.106573388606e+03 -1.489984229819e+04 4.908662441117e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414336960 LenY= 1413723088 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) PT453486.900S Tue Sep 3 10:36:18 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl Cl Cl F F F O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.222083 0.114206 0.395123 0.475758 -0.103275 -0.094351 -0.047888 -0.032423 0.115203 -0.037333 -0.013173 -0.481097 -0.190281 -0.190304 -1.235647 1.261219 0.151763 0.120285 -1.105097 -0.266750 0.205059 -0.393179 -0.297377 -0.010264 -0.096510 0.440981 -0.435095 -0.283620 -0.488822 0.186166 0.159876 0.156381 0.168190 0.170063 0.190947 0.149755 0.139572 0.145625 0.162077 0.141922 0.180069 0.161313 0.188850 -0.00000 -101.59105 -101.58734 -101.56839 -101.56364 -24.72507 -24.72495 -24.72156 -19.17825 -19.17710 -19.15864 -14.33267 -10.44373 -10.31278 -10.29136 -10.26307 -10.26226 -10.26015 -10.25742 -10.25504 -10.24014 -10.23674 -10.23498 -10.21971 -10.21744 -10.21677 -10.20410 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0.37286 0.37705 0.37893 0.38466 0.38830 0.39352 0.39711 0.40213 0.41019 0.41527 0.41672 0.42092 0.42923 0.43396 0.43830 0.44195 0.45023 0.45253 0.45426 0.46170 0.46515 0.47036 0.47505 0.48126 0.48365 0.48790 0.49016 0.49780 0.49936 0.50485 0.50636 0.51592 0.51664 0.52173 0.52700 0.53196 0.53587 0.54111 0.54610 0.55010 0.55485 0.56091 0.56328 0.57346 0.58076 0.58633 0.59079 0.59219 0.59675 0.60076 0.61219 0.61670 0.62670 0.62945 0.62996 0.63575 0.63967 0.64287 0.64680 0.65559 0.65947 0.66080 0.67201 0.67438 0.67747 0.68120 0.68461 0.68891 0.69076 0.69535 0.69992 0.70616 0.70877 0.71403 0.72013 0.72076 0.72414 0.73134 0.73294 0.74096 0.74232 0.74941 0.75198 0.76006 0.76412 0.76437 0.77003 0.77569 0.78740 0.79308 0.79550 0.80313 0.81315 0.81700 0.82750 0.83412 0.84481 0.85047 0.85305 0.86137 0.86739 0.87151 0.87410 0.88045 0.88758 0.89733 0.90432 0.90839 0.91461 0.92094 0.92412 0.92624 0.93554 0.93829 0.93989 0.94628 0.94948 0.95485 0.96214 0.96371 0.96838 0.97589 0.98488 0.99011 0.99036 0.99429 1.00441 1.00741 1.01023 1.01884 1.02549 1.03493 1.03698 1.04488 1.04882 1.05463 1.06189 1.06606 1.07453 1.08514 1.09379 1.09575 1.10088 1.10542 1.11226 1.12885 1.13285 1.13881 1.14581 1.15952 1.16171 1.17375 1.17844 1.18489 1.18891 1.20640 1.21586 1.22056 1.23688 1.24408 1.24797 1.25602 1.26450 1.27010 1.27545 1.28561 1.31109 1.31409 1.32672 1.33483 1.33578 1.34266 1.35535 1.37159 1.38221 1.38796 1.40206 1.41315 1.41613 1.42434 1.43029 1.43747 1.44685 1.45137 1.47019 1.47397 1.48590 1.49627 1.50004 1.50566 1.50967 1.51794 1.52839 1.53382 1.54347 1.54850 1.55310 1.55645 1.56211 1.56867 1.57291 1.58531 1.59056 1.60344 1.60687 1.60916 1.61292 1.61675 1.63031 1.63159 1.64426 1.64801 1.65869 1.66462 1.67645 1.68757 1.69159 1.69512 1.70642 1.71371 1.71738 1.72382 1.72652 1.73423 1.73615 1.74879 1.76436 1.76569 1.77710 1.78488 1.79242 1.80330 1.81282 1.82039 1.82765 1.83349 1.83822 1.84743 1.84864 1.86829 1.87381 1.87810 1.89109 1.90520 1.91533 1.93134 1.93333 1.95061 1.96556 1.97275 1.97322 1.97847 1.98330 1.99983 2.00840 2.01127 2.02390 2.03119 2.05283 2.05453 2.07244 2.07909 2.08231 2.09780 2.10363 2.10987 2.12304 2.13531 2.14413 2.15453 2.16767 2.18782 2.19152 2.19330 2.20438 2.22002 2.23387 2.24363 2.25919 2.26257 2.28093 2.28750 2.29420 2.30173 2.30933 2.32306 2.32977 2.33460 2.34065 2.35223 2.35645 2.36381 2.37621 2.39917 2.42499 2.43969 2.45554 2.47938 2.48331 2.49441 2.50358 2.51196 2.52433 2.52664 2.53750 2.55461 2.56212 2.56619 2.58299 2.60813 2.61343 2.62361 2.63175 2.64985 2.66246 2.67927 2.69606 2.70472 2.71397 2.71919 2.73693 2.74866 2.75238 2.76641 2.76879 2.78251 2.78815 2.79160 2.80033 2.81245 2.81644 2.82697 2.82806 2.83401 2.84070 2.86203 2.86715 2.87697 2.88615 2.89196 2.90308 2.91352 2.92264 2.93461 2.93726 2.95211 2.95732 2.96244 2.97374 2.99477 3.00682 3.01091 3.04799 3.05119 3.08320 3.09341 3.10179 3.11328 3.12953 3.14126 3.14918 3.17010 3.17543 3.18598 3.19743 3.21779 3.22965 3.24064 3.26445 3.27810 3.29378 3.31739 3.36144 3.36724 3.38465 3.41078 3.41944 3.42802 3.46798 3.48572 3.53040 3.55756 3.61463 3.68982 3.70842 3.71981 3.73301 3.74138 3.74939 3.76171 3.76538 3.77509 3.77832 3.79328 3.81586 3.83522 3.85161 3.87294 3.87717 3.91003 3.92294 3.96102 3.97052 3.98734 4.00524 4.04587 4.06589 4.09116 4.10108 4.10979 4.12987 4.14518 4.16329 4.18101 4.19628 4.23620 4.26123 4.33414 4.44212 4.50646 4.71080 4.82560 4.91738 4.92760 5.09919 5.13571 5.18618 5.21663 5.37579 5.41610 5.44629 5.73386 5.82619 5.83502 6.33767 6.35621 6.37937 6.39638 6.39787 6.43356 6.47349 6.73608 6.74246 9.75357 9.79475 9.82220 9.84266 23.51279 23.52744 23.53861 23.71871 23.84131 23.85433 23.87783 23.88576 23.90906 23.91791 23.94650 23.96906 23.99450 24.05932 24.06198 24.13173 24.13767 24.17091 25.90583 25.91024 25.98811 26.01348 26.03509 26.08834 26.25844 26.28448 26.56321 26.61415 26.82640 26.90632 35.67993 49.95092 49.97348 49.99368 66.75622 66.77764 66.81975 215.74828 215.79246 215.82273 215.84803 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl Cl Cl F F F O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.252655 0.099237 0.355292 0.453736 -0.105505 -0.092332 -0.057273 -0.042891 0.082204 -0.046123 -0.006206 -0.483627 -0.180558 -0.178335 -1.184112 1.234888 0.154598 0.120796 -1.134232 -0.301861 0.239885 -0.379371 -0.242856 -0.001235 -0.129076 0.409460 -0.449161 -0.304629 -0.403513 0.186749 0.160395 0.159683 0.169480 0.172114 0.191592 0.153066 0.127332 0.146355 0.161646 0.145352 0.181039 0.166023 0.199319 -0.00000 1.71088750e-01 -1.64789521e-01 -3.68752278e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4349 -0.4189 -0.9373 1.1149 -200.5728 -198.7064 -189.8578 12.8697 -9.7824 -4.5041 -4.1938 -2.3274 6.5212 12.8697 -9.7824 -4.5041 4.2983 11.0887 -2.5813 -1.8634 21.9344 -37.9741 -19.0539 2.8828 10.8513 8.8201 -9399.0965 -4851.3885 -2388.3430 84.3491 -213.0336 -24.1318 38.4481 -48.1645 52.5691 -2470.7739 -1889.5100 -1186.1572 -27.2105 -32.3188 -12.7471 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -3115.5648423 5.756E-9 1.929E-6 11.5704828,-12.1741888,0.603706,-0.4218453,5.1257041,-2.469055 C01 [X(C18H14Cl4F3N1O3)] -0.1227505 0.226673 -0.354904 -0.000003691 0.000000009 0.000001664 -0.000000831 0.000001194 -0.000003365 0.000000941 -0.000000701 -0.000001527 0.000002913 0.000003045 -0.000002864 -0.000000443 -0.000000666 0.000000987 0.000002082 -0.000002452 -0.000005348 0.000002609 0.000002514 0.000001518 -0.000002671 0.000000797 -0.000000750 -0.000004324 0.000001845 0.000000195 0.000000286 0.000000409 -0.000003040 -0.000003645 0.000003587 -0.000000156 -0.000003175 0.000001339 0.000001563 0.000001591 0.000001954 -0.000001242 0.000002485 -0.000002755 -0.000001029 -0.000002485 0.000000931 0.000000051 0.000001645 -0.000000845 -0.000001943 0.000003000 -0.000002811 0.000001259 0.000002091 -0.000003354 0.000002623 0.000003222 -0.000000260 0.000003002 -0.000000768 0.000000174 0.000001601 -0.000002196 0.000001131 -0.000003584 0.000000990 -0.000000993 -0.000001262 -0.000001143 -0.000001478 -0.000001930 0.000001604 0.000000773 -0.000000691 0.000004056 -0.000004240 0.000003083 0.000000292 0.000002038 0.000006667 -0.000001933 0.000003421 0.000002417 0.000000154 0.000000911 0.000000747 -0.000001982 -0.000001634 0.000000480 -0.000000013 -0.000000240 -0.000000738 -0.000000505 -0.000001824 -0.000000559 -0.000001250 -0.000000262 -0.000000627 -0.000001577 -0.000000622 0.000000229 0.000000323 -0.000001830 0.000000375 0.000001218 -0.000000733 0.000002107 0.000000613 0.000000589 -0.000000234 -0.000000897 0.000000685 0.000001088 -0.000000767 0.000000214 0.000000201 0.000000401 -0.000000324 0.000000252 0.000000613 -0.000000324 0.000000462 -0.000000167 0.000000486 -0.000000193 0.000000541 0.000000831 -0.000001108 0.000000795 -0.000000530 -0.000000377 477.0047095999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3707,2.5936,3.0798;-.07,3.1224,-1.8507;3.1967,-2.1658,-2.3378;4.0749,.5848,-1.8685;-.4954,-4.9593,.9048;.6442,-4.6664,-.9309;1.3083,-3.7513,.9247;-2.2065,3.5976,.3118;-2.8789,.4537,-.8624;1.9077,.2236,1.9002;-2.3565,-1.3184,.5208;-4.2691,2.3108,-.2579;-3.1604,3.2526,-.7208;-3.8058,.9174,.1464;-1.2017,2.7322,.6178;-1.1255,2.1885,1.9141;-.1452,2.4149,-.2446;-2.1321,-.6282,-.5908;.9256,1.0409,1.4134;-.0928,1.3571,2.314;.8994,1.57,.1253;-1.1402,-.963,-1.5315;-.6166,-2.8333,-.1297;-.3775,-2.085,-1.2922;-1.605,-2.4013,.7446;.1959,-4.049,.1853;3.117,.0593,1.151;2.9747,-.9783,.0748;3.3613,-.859,-1.1909;-4.804,2.7484,.5899;-4.9794,2.2358,-1.0895;-3.5892,4.2122,-1.0107;-2.6474,2.8301,-1.5828;-4.6453,.2206,.2104;-3.3076,.9182,1.1129;-.0616,.9563,3.3175;1.6703,1.358,-.5985;-1,-.3424,-2.4063;.392,-2.3885,-1.9898;-1.8144,-2.9512,1.6559;3.8411,-.2928,1.8898;3.4668,1.0196,.7646;2.5369,-1.92,.3823; Gaussian 16 GINC-CIBELES14 ALCAMI Optimization Pyridalyl CONF38 gas EM64L-G16RevC.01 123 C1[X(C18H14Cl4F3NO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.0047095999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3707,2.5936,3.0798;-.07,3.1224,-1.8507;3.1967,-2.1658,-2.3378;4.0749,.5848,-1.8685;-.4954,-4.9593,.9048;.6442,-4.6664,-.9309;1.3083,-3.7513,.9247;-2.2065,3.5976,.3118;-2.8789,.4537,-.8624;1.9077,.2236,1.9002;-2.3565,-1.3184,.5208;-4.2691,2.3108,-.2579;-3.1604,3.2526,-.7208;-3.8058,.9174,.1464;-1.2017,2.7322,.6178;-1.1255,2.1885,1.9141;-.1452,2.4149,-.2445;-2.1321,-.6282,-.5908;.9256,1.0409,1.4134;-.0928,1.3571,2.314;.8994,1.57,.1253;-1.1402,-.963,-1.5315;-.6166,-2.8333,-.1297;-.3775,-2.085,-1.2922;-1.605,-2.4013,.7446;.1959,-4.049,.1853;3.117,.0593,1.151;2.9747,-.9783,.0748;3.3613,-.859,-1.1909;-4.804,2.7484,.5899;-4.9794,2.2358,-1.0895;-3.5892,4.2122,-1.0107;-2.6474,2.8301,-1.5828;-4.6453,.2206,.2104;-3.3076,.9182,1.1129;-.0616,.9563,3.3175;1.6703,1.358,-.5985;-1,-.3424,-2.4063;.392,-2.3885,-1.9898;-1.8144,-2.9512,1.6559;3.8411,-.2928,1.8898;3.4668,1.0196,.7646;2.5369,-1.92,.3823; Optimization Pyridalyl CONF38 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 35 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 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 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 3 3 3 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 6 7 8 8 9 9 10 10 11 11 12 12 12 12 13 13 14 14 15 15 16 17 18 19 19 20 21 22 22 23 23 23 24 25 27 27 27 28 28 16 17 29 29 26 26 26 13 15 14 18 19 27 18 25 13 14 30 31 32 33 34 35 16 17 20 21 22 20 21 36 37 24 38 24 25 26 39 40 28 41 42 29 43 1.7531 1.7567 1.7465 1.7473 1.3507 1.3521 1.3685 1.4475 1.361 1.4463 1.3423 1.3672 1.432 1.3276 1.3369 1.5265 1.5231 1.0938 1.0963 1.0903 1.0885 1.0929 1.0874 1.4078 1.4002 1.3847 1.3935 1.4075 1.3958 1.3928 1.0811 1.0785 1.3777 1.0817 1.4031 1.3885 1.4957 1.0821 1.0848 1.5018 1.0927 1.0926 1.3288 1.083 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 13 14 19 18 13 13 13 14 14 30 8 8 8 12 12 32 9 9 9 12 12 34 8 8 16 1 1 15 2 2 15 9 9 11 10 10 20 16 16 19 17 17 19 18 18 24 24 24 25 22 22 23 11 11 23 5 5 5 6 6 7 10 10 10 28 28 41 27 27 29 3 3 4 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 15 18 27 25 14 30 31 30 31 31 12 32 33 32 33 33 12 34 35 34 35 35 16 17 17 15 20 20 15 21 21 11 22 22 20 21 21 19 36 36 19 37 37 24 38 38 25 26 26 23 39 39 23 40 40 6 7 23 7 23 23 28 41 42 41 42 42 29 43 43 4 28 28 119.6934 118.2853 119.2687 117.7945 115.0899 110.0866 106.4259 108.0006 109.6227 107.362 114.1628 103.8333 110.2962 109.7568 110.0556 108.4456 107.6457 109.1929 109.0625 111.4217 112.0006 107.4751 119.5118 124.2431 116.0236 118.9796 118.4548 122.5597 120.2768 117.0486 122.6528 119.6291 116.6552 123.7155 115.4558 124.7428 119.7937 119.5936 120.8103 119.5944 119.336 118.4818 122.1777 117.8924 119.6921 122.4155 118.4954 121.0223 120.4622 118.9437 120.6721 120.3838 123.142 116.2806 120.5722 107.5585 105.9525 112.4536 106.0156 112.1728 112.243 111.9725 104.0557 110.7651 108.9469 112.5921 108.0668 126.3697 115.821 117.7868 113.7141 122.0625 124.2232 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 15 15 15 13 13 18 18 18 14 14 27 27 19 19 19 25 25 18 18 14 14 14 30 30 30 31 31 31 13 13 13 30 30 30 31 31 31 8 8 17 17 8 8 16 16 1 1 15 15 2 2 15 15 9 9 11 11 10 10 21 21 10 10 20 20 18 18 38 38 25 25 26 26 24 24 26 26 24 24 24 25 25 25 10 10 41 41 42 42 27 27 43 43 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 28 28 28 28 13 13 13 15 15 14 14 14 18 18 19 19 27 27 27 18 18 25 25 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 12 32 33 16 17 12 34 35 11 22 20 21 28 41 42 9 22 23 40 8 32 33 8 32 33 8 32 33 9 34 35 9 34 35 9 34 35 1 20 1 20 2 21 2 21 19 36 19 36 19 37 19 37 24 38 24 38 16 36 16 36 17 37 17 37 23 39 23 39 22 39 22 39 11 40 11 40 5 6 7 5 6 7 29 43 29 43 29 43 3 4 3 4 80.7752 -159.7509 -43.7429 -118.1356 67.4937 166.6898 -72.2092 44.965 6.9043 -173.2323 -167.699 11.2913 -83.3908 159.0967 43.1945 178.9843 -0.869 -0.3513 -179.5257 -65.2989 178.6236 59.3474 57.014 -59.0634 -178.3396 173.0579 56.9805 -62.2957 -45.2442 -164.9392 74.6346 -168.6715 71.6335 -48.7928 74.6516 -45.0434 -165.4697 2.5006 -176.6032 177.3233 -1.7805 -1.2303 177.0239 -175.7792 2.4751 -178.7105 0.8029 0.3978 179.9112 176.5325 -2.7181 -1.7748 178.9746 -178.6627 1.394 1.1946 -178.7487 179.4551 -0.0643 0.4112 -179.1082 -178.6993 0.5225 0.2501 179.4719 -0.2987 179.4869 179.643 -0.5714 -0.8021 179.4117 -179.1792 1.0346 1.1826 -179.6772 179.5691 -1.2907 -150.7791 -29.3855 89.8602 30.8756 152.2692 -88.4851 133.2721 -48.5017 -112.1837 66.0425 7.6832 -174.0906 177.5616 -2.2802 -0.6335 179.5247 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00065 0.00211 0.00359 0.00475 0.00661 0.00751 0.00897 0.01258 0.01449 0.01578 0.01644 0.01747 0.01903 0.01933 0.02121 0.02170 0.02309 0.02470 0.02484 0.02538 0.02764 0.02866 0.02976 0.03161 0.03190 0.03503 0.03825 0.04089 0.04590 0.04714 0.04935 0.05332 0.05891 0.05980 0.06685 0.07319 0.07503 0.08031 0.09518 0.09920 0.10105 0.10786 0.10883 0.11054 0.11656 0.11829 0.11953 0.11970 0.12226 0.12793 0.12930 0.13247 0.13805 0.14741 0.15689 0.15789 0.16355 0.18717 0.18766 0.18971 0.19181 0.19420 0.20113 0.20315 0.21049 0.21343 0.22220 0.22367 0.22756 0.23315 0.23596 0.24617 0.24704 0.25110 0.25687 0.26030 0.26393 0.26821 0.27052 0.28231 0.28943 0.29514 0.30547 0.31113 0.31666 0.32085 0.32668 0.32876 0.33233 0.33325 0.33724 0.34010 0.34392 0.34464 0.34752 0.34996 0.35292 0.35499 0.35941 0.36076 0.36341 0.36565 0.36680 0.37797 0.38789 0.39398 0.40183 0.41997 0.42894 0.44372 0.45118 0.46816 0.47334 0.47853 0.49758 0.50560 0.51490 0.53261 0.58163 0.58970 0.63038 0.89157 4.45289 Angle between quadratic step and forces= 73.77 degrees. 1 2 0.00012480 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.31295 3.31968 3.30034 3.30184 2.55247 2.55508 2.58604 2.73542 2.57183 2.73306 2.53659 2.58365 2.70605 2.50874 2.52646 2.88471 2.87819 2.06693 2.07162 2.06029 2.05692 2.06530 2.05484 2.66040 2.64593 2.61673 2.63340 2.65973 2.63774 2.63203 2.04293 2.03805 2.60341 2.04407 2.65138 2.62394 2.82655 2.04485 2.04993 2.83793 2.06493 2.06473 2.51108 2.04665 2.08904 2.06447 2.08163 2.05590 2.00870 1.92137 1.85748 1.88497 1.91328 1.87382 1.99252 1.81223 1.92503 1.91562 1.92083 1.89273 1.87877 1.90578 1.90350 1.94468 1.95478 1.87579 2.08588 2.16845 2.02499 2.07659 2.06743 2.13907 2.09923 2.04288 2.14070 2.08792 2.03602 2.15924 2.01508 2.17717 2.09080 2.08730 2.10854 2.08732 2.08281 2.06790 2.13240 2.05761 2.08902 2.13655 2.06814 2.11224 2.10246 2.07596 2.10613 2.10109 2.14923 2.02948 2.10438 1.87725 1.84922 1.96268 1.85032 1.95779 1.95901 1.95429 1.81611 1.93322 1.90148 1.96510 1.88612 2.20557 2.02146 2.05577 1.98469 2.13039 2.16810 1.40979 -2.78818 -0.76346 -2.06186 1.17799 2.90929 -1.26029 0.78479 0.12050 -3.02347 -2.92690 0.19707 -1.45544 2.77676 0.75389 3.12387 -0.01517 -0.00613 -3.13331 -1.13968 3.11757 1.03581 0.99508 -1.03085 -3.11261 3.02043 0.99450 -1.08727 -0.78966 -2.87873 1.30262 -2.94387 1.25024 -0.85159 1.30292 -0.78616 -2.88799 0.04364 -3.08231 3.09487 -0.03108 -0.02147 3.08965 -3.06793 0.04320 -3.11909 0.01401 0.00694 3.14004 3.08107 -0.04744 -0.03098 3.12370 -3.11825 0.02433 0.02085 -3.11975 3.13208 -0.00112 0.00718 -3.12603 -3.11889 0.00912 0.00436 3.13237 -0.00521 3.13264 3.13536 -0.00997 -0.01400 3.13132 -3.12727 0.01806 0.02064 -3.13596 3.13407 -0.02253 -2.63159 -0.51287 1.56836 0.53888 2.65760 -1.54436 2.32604 -0.84651 -1.95797 1.15266 0.13410 -3.03845 3.09904 -0.03980 -0.01106 3.13330 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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-0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00010 -0.00010 -0.00010 0.00007 0.00005 0.00009 0.00008 0.00007 0.00005 0.00005 0.00004 0.00008 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 0.00002 -0.00001 0.00003 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00003 0.00001 -0.00001 -0.00004 -0.00004 -0.00000 -0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00004 0.00001 0.00000 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 0.00002 0.00002 0.00002 0.00010 0.00007 0.00009 0.00006 0.00009 0.00006 -0.00002 0.00000 0.00001 0.00003 0.00002 0.00001 0.00000 0.00002 -0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00010 -0.00010 -0.00010 0.00007 0.00005 0.00009 0.00008 0.00007 0.00005 0.00005 0.00004 0.00008 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 0.00002 -0.00001 0.00003 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00003 0.00001 -0.00001 -0.00004 -0.00004 -0.00000 -0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00004 0.00001 0.00000 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 0.00002 0.00002 0.00002 0.00010 0.00007 0.00009 0.00006 0.00009 0.00006 -0.00002 0.00000 0.00001 0.00003 3.31297 3.31970 3.30034 3.30185 2.55247 2.55510 2.58604 2.73541 2.57183 2.73305 2.53660 2.58364 2.70604 2.50874 2.52648 2.88472 2.87821 2.06693 2.07162 2.06029 2.05692 2.06530 2.05485 2.66040 2.64594 2.61673 2.63340 2.65974 2.63774 2.63204 2.04293 2.03805 2.60341 2.04407 2.65139 2.62394 2.82655 2.04485 2.04993 2.83794 2.06493 2.06473 2.51108 2.04665 2.08903 2.06446 2.08164 2.05589 2.00871 1.92137 1.85748 1.88498 1.91326 1.87383 1.99252 1.81223 1.92503 1.91562 1.92083 1.89273 1.87877 1.90578 1.90350 1.94467 1.95479 1.87579 2.08588 2.16845 2.02499 2.07658 2.06743 2.13907 2.09922 2.04289 2.14070 2.08792 2.03601 2.15925 2.01509 2.17717 2.09080 2.08730 2.10854 2.08731 2.08281 2.06791 2.13239 2.05761 2.08901 2.13656 2.06814 2.11224 2.10245 2.07595 2.10613 2.10109 2.14923 2.02948 2.10438 1.87725 1.84923 1.96269 1.85033 1.95778 1.95900 1.95429 1.81611 1.93323 1.90147 1.96510 1.88613 2.20557 2.02146 2.05576 1.98468 2.13040 2.16810 1.40970 -2.78828 -0.76355 -2.06179 1.17804 2.90937 -1.26021 0.78486 0.12056 -3.02342 -2.92686 0.19715 -1.45547 2.77675 0.75387 3.12387 -0.01516 -0.00614 -3.13331 -1.13970 3.11755 1.03579 0.99508 -1.03086 -3.11262 3.02043 0.99449 -1.08727 -0.78968 -2.87875 1.30261 -2.94390 1.25022 -0.85161 1.30289 -0.78618 -2.88801 0.04366 -3.08232 3.09491 -0.03107 -0.02147 3.08967 -3.06794 0.04320 -3.11912 0.01399 0.00693 3.14004 3.08108 -0.04743 -0.03098 3.12369 -3.11826 0.02433 0.02084 -3.11975 3.13212 -0.00109 0.00719 -3.12603 -3.11893 0.00908 0.00436 3.13237 -0.00520 3.13265 3.13536 -0.00997 -0.01401 3.13131 -3.12723 0.01810 0.02065 -3.13596 3.13403 -0.02258 -2.63163 -0.51291 1.56831 0.53890 2.65762 -1.54434 2.32614 -0.84645 -1.95788 1.15272 0.13418 -3.03840 3.09902 -0.03979 -0.01105 3.13333 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000516 0.000125 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.355078e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 6 7 8 8 9 9 10 10 11 11 12 12 12 12 13 13 14 14 15 15 16 17 18 19 19 20 21 22 22 23 23 23 24 25 27 27 27 28 28 16 17 29 29 26 26 26 13 15 14 18 19 27 18 25 13 14 30 31 32 33 34 35 16 17 20 21 22 20 21 36 37 24 38 24 25 26 39 40 28 41 42 29 43 1.7531 1.7567 1.7465 1.7473 1.3507 1.3521 1.3685 1.4475 1.361 1.4463 1.3423 1.3672 1.432 1.3276 1.3369 1.5265 1.5231 1.0938 1.0963 1.0903 1.0885 1.0929 1.0874 1.4078 1.4002 1.3847 1.3935 1.4075 1.3958 1.3928 1.0811 1.0785 1.3777 1.0817 1.4031 1.3885 1.4957 1.0821 1.0848 1.5018 1.0927 1.0926 1.3288 1.083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 13 14 19 18 13 13 13 14 14 30 8 8 8 12 12 32 9 9 9 12 12 34 8 8 16 1 1 15 2 2 15 9 9 11 10 10 20 16 16 19 17 17 19 18 18 24 24 24 25 22 22 23 11 11 23 5 5 5 6 6 7 10 10 10 28 28 41 27 27 29 3 3 4 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 15 18 27 25 14 30 31 30 31 31 12 32 33 32 33 33 12 34 35 34 35 35 16 17 17 15 20 20 15 21 21 11 22 22 20 21 21 19 36 36 19 37 37 24 38 38 25 26 26 23 39 39 23 40 40 6 7 23 7 23 23 28 41 42 41 42 42 29 43 43 4 28 28 119.6934 118.2853 119.2687 117.7945 115.0899 110.0866 106.4259 108.0006 109.6227 107.362 114.1628 103.8333 110.2962 109.7568 110.0556 108.4456 107.6457 109.1929 109.0625 111.4217 112.0006 107.4751 119.5118 124.2431 116.0236 118.9796 118.4548 122.5597 120.2768 117.0486 122.6528 119.6291 116.6552 123.7155 115.4558 124.7428 119.7937 119.5936 120.8103 119.5944 119.336 118.4818 122.1777 117.8924 119.6921 122.4155 118.4954 121.0223 120.4622 118.9437 120.6721 120.3838 123.142 116.2806 120.5722 107.5585 105.9525 112.4536 106.0156 112.1728 112.243 111.9725 104.0557 110.7651 108.9469 112.5921 108.0668 126.3697 115.821 117.7868 113.7141 122.0625 124.2232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 15 15 15 13 13 18 18 18 14 14 27 27 19 19 19 25 25 18 18 14 14 14 30 30 30 31 31 31 13 13 13 30 30 30 31 31 31 8 8 17 17 8 8 16 16 1 1 15 15 2 2 15 15 9 9 11 11 10 10 21 21 10 10 20 20 18 18 38 38 25 25 26 26 24 24 26 26 24 24 24 25 25 25 10 10 41 41 42 42 27 27 43 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 28 28 28 13 13 13 15 15 14 14 14 18 18 19 19 27 27 27 18 18 25 25 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 12 32 33 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7.6832 -174.0906 177.5616 -2.2802 -0.6335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 783 A 754 A 754 1224 783 124 124 3769.1073880171 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0657618655 0.000000 5.466512 0.000000 9.110322 6.234901 0.000000 8.370596 4.860066 2.925324 0.000000 8.080466 8.549182 5.652408 7.701738 0.000000 8.825164 7.875414 3.840258 6.342292 2.180474 0.000000 7.644462 7.539947 4.089409 5.853022 2.170983 2.172984 0.000000 2.948972 3.076882 8.332611 7.299819 8.746476 8.829809 8.169242 0.000000 4.514230 3.998641 6.778755 7.027482 6.172874 6.215473 6.197445 3.422796 0.000000 5.031231 5.136503 5.032977 4.362346 5.798994 5.789992 4.136511 5.552796 5.531393 0.000000 4.674654 5.529260 6.302942 7.119951 4.106994 4.724480 4.417348 4.922740 2.307860 4.739575 0.000000 3.850152 4.563740 8.950053 8.671506 8.273278 8.560062 8.321957 2.496907 2.397273 6.867744 4.175576 0.000000 3.937273 3.293085 8.508052 7.796453 8.785249 8.788072 8.469480 1.447519 2.816636 6.459884 4.804353 1.526521 0.000000 3.670703 4.775642 8.044367 8.141011 6.787436 7.220911 6.968250 3.125523 1.446275 6.016734 2.690598 1.523072 2.573287 0.000000 2.728928 2.743483 7.216099 6.215775 7.729225 7.781117 6.959202 1.360953 3.193097 4.195946 4.213108 3.217612 2.428832 3.208925 0.000000 1.753137 4.020021 7.464550 6.627523 7.246126 7.629907 6.494855 2.392028 3.713923 3.613992 3.969227 3.822936 3.495184 3.453232 1.407824 0.000000 4.004476 1.756701 6.044285 4.878142 7.471507 7.158217 6.442248 2.440738 3.420737 3.690024 4.406027 4.125153 3.165420 3.974328 1.400168 2.381622 0.000000 4.889795 4.461660 5.814835 6.452210 4.865665 4.912331 4.887475 4.321766 1.342307 4.821887 1.327570 3.648967 4.016799 2.394443 3.690337 3.901479 3.650762 0.000000 4.006727 3.997352 5.432473 4.571296 6.187112 6.176440 4.832208 4.190579 4.472010 1.367208 4.139473 5.602768 5.112987 4.899721 2.831838 2.403081 2.404935 4.019026 0.000000 2.702636 4.523484 6.698564 5.954804 6.484215 6.881546 5.476242 3.673741 4.320660 2.336260 3.936760 4.996527 4.713086 4.321837 2.449016 1.384712 2.769114 4.066707 1.395831 0.000000 4.524418 2.693401 5.029963 3.876825 6.721982 6.330376 5.396525 3.713855 4.061689 2.445329 4.370327 5.235301 4.475389 4.750272 2.451108 2.771739 1.393538 3.812434 1.392811 2.412521 0.000000 5.952123 4.235277 4.572222 5.450363 4.724649 4.154531 4.450046 5.033317 2.340486 4.740678 2.411995 4.704231 4.744461 3.668330 4.275270 4.669524 3.749211 1.407469 4.117736 4.611718 3.649766 0.000000 6.544367 6.223425 4.456686 6.059444 2.367472 2.364720 2.378993 6.639235 4.056977 4.453829 2.396932 6.310218 6.622586 4.931001 5.645867 5.445543 5.270591 2.715162 4.446179 4.879051 4.663887 2.395289 0.000000 6.706474 5.246309 3.724820 5.223392 3.619740 2.799635 3.245458 6.181489 3.589831 4.554431 2.791260 5.961341 6.046618 4.778837 5.247209 5.394691 4.626130 2.386029 4.334695 4.993388 4.122942 1.377666 1.403052 0.000000 5.566726 6.293113 5.710768 6.928701 2.792926 3.605152 3.215994 6.044508 3.515086 4.534830 1.336947 5.505083 6.044261 4.026748 5.150884 4.760629 5.128888 2.281477 4.324367 4.344584 4.735683 2.732318 1.388530 2.399058 0.000000 7.686975 7.459553 4.349333 6.382528 1.350709 1.352090 1.368473 8.016123 5.552113 4.911802 3.752783 7.783275 8.086973 6.378073 6.937213 6.606093 6.487167 4.209998 5.286514 5.817249 5.663143 3.775715 1.495745 2.523674 2.504218 0.000000 6.344887 5.343222 4.138750 3.211111 6.188445 5.725565 4.224145 6.446973 6.337209 1.431982 5.679264 7.849064 7.287429 7.047727 5.106835 4.807699 4.258946 5.573122 2.415410 3.652332 2.872630 5.134648 4.893532 4.772701 5.340155 5.132572 0.000000 7.096625 5.458372 2.698099 2.725846 5.345915 4.477136 3.344918 6.916672 6.098645 2.432107 5.360571 7.962459 7.494881 7.040853 5.612953 5.497547 4.620618 5.161871 3.172951 4.458463 3.286844 4.417287 4.047168 3.785521 4.842229 4.142763 1.501767 0.000000 7.938245 5.297270 1.746464 1.747256 6.006608 4.684773 4.129904 7.288393 6.385276 3.583277 5.986172 8.315103 7.723963 7.504100 6.081909 6.249780 4.889812 5.530937 4.040365 5.396915 3.700481 4.515566 4.565921 3.935977 5.548839 4.699970 2.527397 1.328806 0.000000 3.484918 5.339227 9.835232 9.463632 8.835823 9.326032 8.928537 2.746936 3.328774 7.289628 4.746978 1.093773 2.161821 2.132066 3.602471 3.949567 4.744664 4.464765 6.035158 5.206148 5.842377 5.630121 7.014798 6.818961 6.064363 8.447902 8.383818 8.640713 9.102603 0.000000 4.931131 5.046534 9.369130 9.236509 8.709361 8.904503 8.912778 3.392226 2.763974 7.772962 4.701585 1.096255 2.116239 2.154754 4.175190 4.886391 4.910710 4.069138 6.523951 6.019522 6.039781 5.016682 6.756553 6.315707 6.021021 8.240586 8.678030 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AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0526,.6044,2.2503;1.8989,-2.5951,-1.6237;-4.1808,-1.2938,-1.1566;-2.6667,-3.6609,-.3431;-3.1054,3.9704,.5988;-4.0236,2.5214,-.7471;-3.4107,1.9219,1.2496;4.0966,-.9148,-.2769;2.0156,1.4011,-1.6987;-.7209,-.9681,2.484;.6759,2.6253,-.2729;4.4005,1.2209,-1.5342;4.2584,-.2984,-1.5765;3.1704,1.971,-1.0403;2.873,-.9206,.3189;2.6985,-.2622,1.551;1.7697,-1.6412,-.1542;.7975,1.7102,-1.227;.4152,-.9914,1.7238;1.5008,-.2859,2.2456;.548,-1.6715,.5156;-.2924,1.0251,-1.7959;-1.7002,2.321,-.355;-1.5568,1.3428,-1.3506;-.556,2.9196,.1552;-3.0494,2.689,.1754;-1.7902,-1.8682,2.1727;-2.6726,-1.3361,1.0802;-3.1033,-2.008,.0177;5.2453,1.5016,-.8988;4.6397,1.5384,-2.5558;5.1752,-.7436,-1.9639;3.4359,-.5783,-2.2322;3.2302,3.0361,-1.278;3.0447,1.8832,.0362;1.3985,.2287,3.1908;-.2626,-2.2352,.0817;-.1167,.2764,-2.5565;-2.4274,.8498,-1.7629;-.6274,3.6761,.9294;-2.3673,-1.9251,3.0988;-1.4044,-2.8664,1.952;-3.0034,-.3116,1.1979; 0.1695588 0.1025619 0.0832523 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= 754 RedAO= T EigKep= 1.67D-06 NBF= 754 NBsUse= 750 1.00D-06 EigRej= 9.66D-07 NBFU= 750 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= 765 760 760 764 765 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -3115.56484231530 -3115.56484232 1 3.106573388437e+03 -1.489984229962e+04 4.908662442718e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414336960 LenY= 1413723088 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13284 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.76% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 7.76D-14 1.00D-09 XBig12= 3.32D+02 6.20D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 7.76D-14 1.00D-09 XBig12= 1.07D+02 2.01D+00. 129 vectors produced by pass 2 Test12= 7.76D-14 1.00D-09 XBig12= 1.13D+00 7.95D-02. 129 vectors produced by pass 3 Test12= 7.76D-14 1.00D-09 XBig12= 6.69D-03 5.00D-03. 129 vectors produced by pass 4 Test12= 7.76D-14 1.00D-09 XBig12= 2.23D-05 4.41D-04. 129 vectors produced by pass 5 Test12= 7.76D-14 1.00D-09 XBig12= 4.40D-08 1.28D-05. 74 vectors produced by pass 6 Test12= 7.76D-14 1.00D-09 XBig12= 6.30D-11 5.47D-07. 3 vectors produced by pass 7 Test12= 7.76D-14 1.00D-09 XBig12= 8.77D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 851 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.300 18.193 241.839 -3.742 31.262 246.346 475.646 24.444 376.503 -5.787 86.935 427.075 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT86200.600S Tue Sep 3 13:36:23 2024 -101.59105 -101.58734 -101.56839 -101.56364 -24.72507 -24.72495 -24.72156 -19.17825 -19.17709 -19.15864 -14.33267 -10.44373 -10.31278 -10.29136 -10.26307 -10.26226 -10.26015 -10.25742 -10.25504 -10.24014 -10.23674 -10.23498 -10.21971 -10.21744 -10.21677 -10.20410 -10.20163 -10.19839 -10.18867 -9.50556 -9.50188 -9.48320 -9.47836 -7.27041 -7.26684 -7.26027 -7.25986 -7.25653 -7.25610 -7.24786 -7.24310 -7.23802 -7.23754 -7.23326 -7.23257 -1.32904 -1.24394 -1.23780 -1.10267 -1.09375 -1.07582 -0.96923 -0.94240 -0.91487 -0.88765 -0.86164 -0.84968 -0.84310 -0.82289 -0.81135 -0.79536 -0.76491 -0.75430 -0.73150 -0.71695 -0.70029 -0.67202 -0.65729 -0.63276 -0.62558 -0.61080 -0.60857 -0.60201 -0.59243 -0.58465 -0.56748 -0.55971 -0.54318 -0.53650 -0.52776 -0.51502 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2.63175 2.64985 2.66246 2.67927 2.69606 2.70472 2.71397 2.71919 2.73693 2.74866 2.75238 2.76641 2.76879 2.78251 2.78815 2.79160 2.80033 2.81245 2.81644 2.82697 2.82806 2.83401 2.84070 2.86203 2.86715 2.87697 2.88615 2.89196 2.90308 2.91352 2.92264 2.93461 2.93726 2.95211 2.95732 2.96244 2.97374 2.99477 3.00682 3.01091 3.04799 3.05119 3.08320 3.09341 3.10179 3.11328 3.12953 3.14126 3.14918 3.17010 3.17543 3.18598 3.19743 3.21779 3.22965 3.24064 3.26445 3.27810 3.29378 3.31739 3.36144 3.36724 3.38465 3.41078 3.41944 3.42802 3.46798 3.48572 3.53040 3.55756 3.61463 3.68982 3.70842 3.71981 3.73301 3.74138 3.74939 3.76171 3.76538 3.77509 3.77832 3.79328 3.81586 3.83522 3.85161 3.87294 3.87717 3.91003 3.92294 3.96102 3.97052 3.98734 4.00524 4.04587 4.06589 4.09116 4.10108 4.10979 4.12987 4.14518 4.16329 4.18101 4.19628 4.23620 4.26123 4.33414 4.44212 4.50646 4.71080 4.82560 4.91738 4.92760 5.09919 5.13571 5.18618 5.21663 5.37579 5.41610 5.44629 5.73386 5.82619 5.83502 6.33767 6.35621 6.37937 6.39638 6.39787 6.43356 6.47349 6.73608 6.74246 9.75357 9.79475 9.82220 9.84266 23.51279 23.52744 23.53861 23.71871 23.84131 23.85433 23.87783 23.88576 23.90906 23.91791 23.94650 23.96906 23.99450 24.05932 24.06198 24.13173 24.13767 24.17091 25.90583 25.91024 25.98811 26.01348 26.03509 26.08834 26.25844 26.28448 26.56321 26.61415 26.82640 26.90632 35.67993 49.95092 49.97348 49.99368 66.75622 66.77764 66.81975 215.74828 215.79246 215.82273 215.84803 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl Cl Cl F F F O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.252655 0.099237 0.355292 0.453736 -0.105505 -0.092332 -0.057273 -0.042891 0.082204 -0.046123 -0.006205 -0.483627 -0.180558 -0.178335 -1.184111 1.234888 0.154599 0.120796 -1.134232 -0.301861 0.239885 -0.379371 -0.242856 -0.001235 -0.129076 0.409460 -0.449161 -0.304629 -0.403513 0.186749 0.160395 0.159683 0.169480 0.172114 0.191592 0.153066 0.127332 0.146355 0.161646 0.145352 0.181039 0.166023 0.199319 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl Cl Cl F F F O O O N C C C C C C C C C C C C C C C C C C 0.252655 0.099237 0.355292 0.453736 -0.105505 -0.092332 -0.057273 -0.042891 0.082204 -0.046123 -0.006205 -0.136483 0.148605 0.185371 -1.184111 1.234888 0.154599 0.120796 -1.134232 -0.148795 0.367217 -0.233016 -0.242856 0.160411 0.016275 0.409460 -0.102099 -0.105310 -0.403513 0.00000 1.71090338e-01 -1.64790028e-01 -3.68752984e-01 3.28299782e+02 1.81927982e+01 2.41838595e+02 -3.74231330e+00 3.12618794e+01 2.46345972e+02 -0.0008 0.0003 0.0009 0.1132 2.2397 3.5722 8.0522 18.9498 27.9103 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.9279 18.9422 27.9095 34.9962 39.7112 44.4858 49.6100 68.8298 72.1877 76.3928 101.1625 126.3909 131.5818 140.1456 158.3887 192.6436 195.6399 207.7816 213.2845 225.8351 230.8967 241.6178 254.0508 264.1441 290.3506 313.5931 324.7301 355.6322 383.5442 393.4206 400.8440 404.5160 427.4164 435.6050 453.1347 468.0617 479.0002 506.8440 519.3765 525.6414 539.8621 544.5278 571.3148 601.6803 605.4555 616.7151 651.8108 654.3785 670.8751 711.8222 753.9738 761.7624 775.7607 791.8256 801.8462 846.7415 853.8516 856.7501 863.7037 870.4313 873.3157 878.1455 918.7800 961.2928 972.4862 991.0816 1002.0851 1007.0872 1021.6623 1051.5321 1065.4205 1071.5088 1081.3661 1096.1179 1099.3568 1113.9461 1121.5854 1132.3743 1170.7373 1216.1406 1240.7664 1256.5365 1270.3536 1275.7304 1286.1326 1303.5053 1310.6316 1316.8714 1328.5178 1333.2516 1342.6427 1348.4403 1391.4213 1403.3293 1404.5863 1421.2637 1431.1579 1436.6847 1470.4660 1483.5711 1500.7511 1512.6297 1517.0689 1531.7807 1586.7061 1605.2814 1631.5741 1648.3233 1680.2657 3024.2563 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Pyridalyl CONF38 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 35 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 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 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 3 3 3 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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8.702087 8.713882 8.779140 7.300823 7.496407 6.538161 4.862163 3.529660 4.772342 3.232224 4.649679 2.573183 3.106786 0.000000 C18H14Cl4F3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.0047095999997 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0.1695588 0.1025619 0.0832523 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= 754 RedAO= T EigKep= 1.67D-06 NBF= 754 NBsUse= 750 1.00D-06 EigRej= 9.66D-07 NBFU= 750 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= 765 760 760 764 765 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -3115.56484231539 -3115.56484231536 0.000000000026 -3115.56484232 2 3.106573388543e+03 -1.489984230152e+04 4.908662444514e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414336960 LenY= 1413723088 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. PT910.700S Tue Sep 3 13:38:18 2024 -101.59105 -101.58734 -101.56839 -101.56364 -24.72507 -24.72495 -24.72156 -19.17825 -19.17710 -19.15864 -14.33267 -10.44373 -10.31278 -10.29136 -10.26307 -10.26226 -10.26015 -10.25742 -10.25504 -10.24014 -10.23674 -10.23498 -10.21971 -10.21744 -10.21677 -10.20410 -10.20163 -10.19839 -10.18867 -9.50556 -9.50188 -9.48320 -9.47836 -7.27041 -7.26684 -7.26027 -7.25986 -7.25653 -7.25610 -7.24786 -7.24310 -7.23802 -7.23754 -7.23326 -7.23257 -1.32904 -1.24394 -1.23780 -1.10267 -1.09375 -1.07582 -0.96923 -0.94240 -0.91487 -0.88765 -0.86164 -0.84968 -0.84310 -0.82289 -0.81135 -0.79536 -0.76491 -0.75430 -0.73150 -0.71695 -0.70029 -0.67202 -0.65729 -0.63276 -0.62558 -0.61080 -0.60857 -0.60201 -0.59243 -0.58465 -0.56748 -0.55971 -0.54318 -0.53650 -0.52776 -0.51502 -0.51228 -0.50179 -0.48914 -0.48638 -0.48159 -0.47660 -0.47534 -0.46785 -0.46472 -0.45622 -0.45210 -0.45161 -0.44672 -0.44556 -0.44503 -0.43473 -0.42753 -0.42643 -0.42466 -0.41480 -0.40757 -0.40651 -0.39866 -0.39298 -0.38115 -0.37838 -0.36658 -0.36560 -0.36233 -0.35904 -0.35353 -0.34597 -0.33604 -0.33109 -0.32429 -0.31790 -0.31207 -0.30305 -0.29390 -0.28339 -0.26586 -0.26194 -0.23877 -0.05574 -0.04703 -0.04510 -0.04130 -0.03139 -0.02275 -0.01729 -0.00613 0.00095 0.00628 0.00984 0.01429 0.01685 0.02046 0.02537 0.03000 0.03361 0.03784 0.04331 0.04494 0.04632 0.05082 0.05460 0.05712 0.06182 0.06672 0.07125 0.07289 0.07447 0.07826 0.08125 0.08304 0.08663 0.08986 0.09293 0.09736 0.09911 0.10086 0.10444 0.10904 0.10979 0.11247 0.11416 0.11563 0.11839 0.12020 0.12158 0.12523 0.12842 0.13223 0.13300 0.13434 0.13742 0.14038 0.14369 0.14552 0.14879 0.15118 0.15198 0.15577 0.15702 0.15866 0.16431 0.16656 0.16761 0.16899 0.17366 0.17703 0.17756 0.17933 0.18123 0.18156 0.18972 0.19125 0.19155 0.19356 0.19708 0.20019 0.20156 0.20352 0.20526 0.20746 0.21117 0.21566 0.21713 0.21921 0.22176 0.22291 0.22578 0.22853 0.23283 0.23485 0.23959 0.24184 0.24507 0.24622 0.24865 0.24934 0.25340 0.25469 0.25574 0.25750 0.26057 0.26325 0.26635 0.27039 0.27215 0.27790 0.27846 0.27999 0.28391 0.28698 0.29031 0.29309 0.29389 0.29574 0.29920 0.30032 0.30484 0.30962 0.31061 0.31810 0.32275 0.32309 0.32966 0.33160 0.33333 0.33677 0.34322 0.34485 0.34691 0.34937 0.35383 0.35544 0.35751 0.36199 0.36598 0.36836 0.37286 0.37705 0.37893 0.38466 0.38830 0.39352 0.39711 0.40213 0.41019 0.41527 0.41672 0.42092 0.42923 0.43396 0.43830 0.44195 0.45023 0.45253 0.45426 0.46170 0.46515 0.47036 0.47505 0.48126 0.48365 0.48790 0.49016 0.49780 0.49936 0.50485 0.50636 0.51592 0.51664 0.52173 0.52700 0.53196 0.53587 0.54111 0.54610 0.55010 0.55485 0.56091 0.56328 0.57346 0.58076 0.58633 0.59079 0.59219 0.59675 0.60076 0.61219 0.61670 0.62670 0.62945 0.62996 0.63575 0.63967 0.64287 0.64680 0.65559 0.65947 0.66080 0.67201 0.67438 0.67747 0.68120 0.68461 0.68891 0.69076 0.69535 0.69992 0.70616 0.70877 0.71403 0.72013 0.72076 0.72414 0.73134 0.73294 0.74096 0.74232 0.74941 0.75198 0.76006 0.76412 0.76437 0.77003 0.77569 0.78740 0.79308 0.79550 0.80313 0.81315 0.81700 0.82750 0.83412 0.84481 0.85047 0.85305 0.86137 0.86739 0.87151 0.87410 0.88045 0.88758 0.89733 0.90432 0.90839 0.91461 0.92094 0.92412 0.92624 0.93554 0.93829 0.93989 0.94628 0.94948 0.95485 0.96214 0.96371 0.96838 0.97589 0.98488 0.99011 0.99036 0.99429 1.00441 1.00741 1.01023 1.01884 1.02549 1.03493 1.03698 1.04488 1.04882 1.05463 1.06189 1.06606 1.07453 1.08514 1.09379 1.09575 1.10088 1.10542 1.11226 1.12885 1.13285 1.13881 1.14581 1.15952 1.16171 1.17375 1.17844 1.18489 1.18891 1.20640 1.21586 1.22056 1.23688 1.24408 1.24797 1.25602 1.26450 1.27010 1.27545 1.28561 1.31109 1.31409 1.32672 1.33483 1.33578 1.34266 1.35535 1.37159 1.38221 1.38796 1.40206 1.41315 1.41613 1.42434 1.43029 1.43747 1.44685 1.45137 1.47019 1.47397 1.48590 1.49627 1.50004 1.50566 1.50967 1.51794 1.52839 1.53382 1.54347 1.54850 1.55310 1.55645 1.56211 1.56867 1.57291 1.58531 1.59056 1.60344 1.60687 1.60916 1.61292 1.61675 1.63031 1.63159 1.64426 1.64801 1.65869 1.66462 1.67645 1.68757 1.69159 1.69512 1.70642 1.71371 1.71738 1.72382 1.72652 1.73423 1.73615 1.74879 1.76436 1.76569 1.77710 1.78488 1.79242 1.80330 1.81282 1.82039 1.82765 1.83349 1.83822 1.84743 1.84864 1.86829 1.87381 1.87810 1.89109 1.90520 1.91533 1.93134 1.93333 1.95061 1.96556 1.97275 1.97322 1.97847 1.98330 1.99983 2.00840 2.01127 2.02390 2.03119 2.05283 2.05453 2.07244 2.07909 2.08231 2.09780 2.10363 2.10987 2.12304 2.13531 2.14413 2.15453 2.16767 2.18782 2.19152 2.19330 2.20438 2.22002 2.23387 2.24363 2.25919 2.26257 2.28093 2.28750 2.29420 2.30173 2.30933 2.32306 2.32977 2.33460 2.34065 2.35223 2.35645 2.36381 2.37621 2.39917 2.42499 2.43969 2.45554 2.47938 2.48331 2.49441 2.50358 2.51196 2.52433 2.52664 2.53750 2.55461 2.56212 2.56619 2.58299 2.60813 2.61343 2.62361 2.63175 2.64985 2.66246 2.67927 2.69606 2.70472 2.71397 2.71919 2.73693 2.74866 2.75238 2.76641 2.76879 2.78251 2.78815 2.79160 2.80033 2.81245 2.81644 2.82697 2.82806 2.83401 2.84070 2.86203 2.86715 2.87697 2.88615 2.89196 2.90308 2.91352 2.92264 2.93461 2.93726 2.95211 2.95732 2.96244 2.97374 2.99477 3.00682 3.01091 3.04799 3.05119 3.08320 3.09341 3.10179 3.11328 3.12953 3.14126 3.14918 3.17010 3.17543 3.18598 3.19743 3.21779 3.22965 3.24064 3.26445 3.27810 3.29378 3.31739 3.36144 3.36724 3.38465 3.41078 3.41944 3.42802 3.46798 3.48572 3.53040 3.55756 3.61463 3.68982 3.70842 3.71981 3.73301 3.74138 3.74939 3.76171 3.76538 3.77509 3.77832 3.79328 3.81586 3.83522 3.85161 3.87294 3.87717 3.91003 3.92294 3.96102 3.97052 3.98734 4.00524 4.04587 4.06589 4.09116 4.10108 4.10979 4.12987 4.14518 4.16329 4.18101 4.19628 4.23620 4.26123 4.33414 4.44212 4.50646 4.71080 4.82560 4.91738 4.92760 5.09919 5.13571 5.18618 5.21663 5.37579 5.41610 5.44629 5.73386 5.82619 5.83502 6.33767 6.35621 6.37937 6.39638 6.39787 6.43356 6.47349 6.73608 6.74246 9.75357 9.79475 9.82220 9.84266 23.51279 23.52744 23.53861 23.71871 23.84131 23.85433 23.87783 23.88576 23.90906 23.91791 23.94650 23.96906 23.99450 24.05932 24.06198 24.13173 24.13767 24.17091 25.90583 25.91024 25.98811 26.01348 26.03509 26.08834 26.25844 26.28448 26.56321 26.61415 26.82640 26.90632 35.67993 49.95092 49.97348 49.99368 66.75622 66.77764 66.81975 215.74828 215.79246 215.82273 215.84803 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl Cl Cl F F F O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.252655 0.099237 0.355292 0.453736 -0.105505 -0.092332 -0.057273 -0.042891 0.082204 -0.046123 -0.006205 -0.483627 -0.180558 -0.178335 -1.184112 1.234888 0.154598 0.120796 -1.134232 -0.301861 0.239885 -0.379371 -0.242856 -0.001235 -0.129076 0.409460 -0.449161 -0.304629 -0.403513 0.186749 0.160395 0.159683 0.169480 0.172114 0.191592 0.153066 0.127332 0.146355 0.161646 0.145352 0.181039 0.166023 0.199319 -0.00000 0.4349 -0.4189 -0.9373 1.1149 -200.5728 -198.7064 -189.8578 12.8697 -9.7824 -4.5041 -4.1938 -2.3274 6.5212 12.8697 -9.7824 -4.5041 4.2983 11.0887 -2.5813 -1.8634 21.9344 -37.9741 -19.0539 2.8828 10.8513 8.8201 -9399.0966 -4851.3885 -2388.3430 84.3491 -213.0336 -24.1318 38.4481 -48.1645 52.5691 -2470.7739 -1889.5101 -1186.1572 -27.2105 -32.3188 -12.7471 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES14 ALCAMI 2024-09-03T00:00:00.000 0 Wavefunction Pyridalyl CONF38 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3115.5648423 RMSD=5.049e-09 Dipole=-0.1227508,0.2266735,-0.3549042 Quadrupole=11.5704837,-12.1741885,0.6037048,-0.4218453,5.1257031,-2.469055 PG=C01 [X(C18H14Cl4F3N1O3)] 0 -2.3707239348 2.5936192773 3.0797704309 0 -0.0700143833 3.1224091039 -1.8507337155 0 3.1966798941 -2.1658331331 -2.3377569481 0 4.0749193246 0.5848025609 -1.8684833498 0 -0.4954382322 -4.9593207047 0.9048362623 0 0.6441503827 -4.6664336722 -0.9309258399 0 1.3083056166 -3.7513131163 0.9246902915 0 -2.206514499 3.5976307168 0.3118416668 0 -2.8789325981 0.453653045 -0.8623783211 0 1.9076884528 0.2235970879 1.9001646591 0 -2.3564853981 -1.3183858338 0.520786478 0 -4.2690540872 2.3108240041 -0.2578999036 0 -3.1604300364 3.2526080274 -0.7207844405 0 -3.8058035569 0.9173716425 0.1463763632 0 -1.2017113661 2.7322140966 0.6178102609 0 -1.1254748997 2.1884542939 1.9141437869 0 -0.1452364862 2.4149381006 -0.2445504186 0 -2.132119937 -0.6281602184 -0.5908292731 0 0.9256476285 1.0408638652 1.4134126901 0 -0.0928145612 1.3571003852 2.3140083759 0 0.8993785166 1.5699853603 0.1252892817 0 -1.1401818039 -0.9629819319 -1.5315328129 0 -0.6165727408 -2.8332784276 -0.1296649974 0 -0.377472438 -2.0850148893 -1.2921998652 0 -1.6050461841 -2.4012891963 0.7445898611 0 0.1959090941 -4.048975144 0.1853057063 0 3.1169758572 0.0593151962 1.151027083 0 2.9746649593 -0.9783425451 0.0747752997 0 3.3613186678 -0.8590066943 -1.1909198967 0 -4.8040378438 2.7483720495 0.5898524149 0 -4.9793891282 2.2357993054 -1.0895076799 0 -3.5891868231 4.2121685815 -1.0107330994 0 -2.6474083256 2.8300643027 -1.5827825673 0 -4.6453323385 0.220564909 0.2104415323 0 -3.307625814 0.9181671795 1.1129173928 0 -0.0616060858 0.9562559309 3.3175357898 0 1.6702725562 1.3579933395 -0.5985372747 0 -1.0000236944 -0.3423549316 -2.4062886505 0 0.3920031579 -2.3885284764 -1.9898383866 0 -1.8144405171 -2.9512347336 1.6558798468 0 3.8410565615 -0.292751608 1.889794901 0 3.4667687943 1.0195929266 0.7646303247 0 2.5369014248 -1.9200179597 0.3823294134 Gaussian 16 3-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C18H14Cl4F3NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.0047095999997 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Pyridalyl CONF38 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 35 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 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 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 3 3 3 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0526,.6044,2.2503;1.8989,-2.5951,-1.6237;-4.1808,-1.2938,-1.1566;-2.6667,-3.6609,-.3431;-3.1054,3.9704,.5988;-4.0236,2.5214,-.7471;-3.4107,1.9219,1.2496;4.0966,-.9148,-.2769;2.0156,1.4011,-1.6987;-.7209,-.9681,2.484;.6759,2.6253,-.2729;4.4005,1.2209,-1.5342;4.2584,-.2984,-1.5765;3.1704,1.971,-1.0403;2.873,-.9206,.3189;2.6985,-.2622,1.551;1.7697,-1.6412,-.1542;.7975,1.7102,-1.227;.4152,-.9914,1.7238;1.5008,-.2859,2.2456;.548,-1.6715,.5156;-.2924,1.0251,-1.7959;-1.7002,2.321,-.355;-1.5568,1.3428,-1.3506;-.556,2.9196,.1552;-3.0494,2.689,.1754;-1.7902,-1.8682,2.1727;-2.6726,-1.3361,1.0802;-3.1033,-2.008,.0177;5.2453,1.5016,-.8988;4.6397,1.5384,-2.5558;5.1752,-.7436,-1.9639;3.4359,-.5783,-2.2322;3.2302,3.0361,-1.278;3.0447,1.8832,.0362;1.3985,.2287,3.1908;-.2626,-2.2352,.0817;-.1167,.2764,-2.5565;-2.4274,.8498,-1.7629;-.6274,3.6761,.9294;-2.3673,-1.9251,3.0988;-1.4044,-2.8664,1.952;-3.0034,-.3116,1.1979; 0.1695588 0.1025619 0.0832523 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= 754 RedAO= T EigKep= 1.67D-06 NBF= 754 NBsUse= 750 1.00D-06 EigRej= 9.66D-07 NBFU= 750 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= 765 760 760 764 765 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -3115.56484231539 -3115.56484232 1 3.106573389118e+03 -1.489984229899e+04 4.908662441402e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414336960 LenY= 1413723088 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.3558 284.64 0.0030 0.000 124 125 0.70485 -3115.40477103 2 Singlet-A 4.5345 273.43 0.0181 0.000 123 130 0.12534 124 126 0.67630 3 Singlet-A 4.6464 266.84 0.0029 0.000 124 127 0.68487 124 128 -0.15806 4 Singlet-A 4.6590 266.12 0.0167 0.000 122 130 -0.11064 123 130 0.14500 124 126 -0.12348 124 127 0.16136 124 128 0.64033 5 Singlet-A 4.9743 249.25 0.0285 0.000 117 127 0.16759 122 125 0.20639 123 125 0.63846 6 Singlet-A 5.0543 245.30 0.0013 0.000 122 125 -0.36007 123 125 0.12563 124 129 -0.20882 124 130 0.21226 124 131 0.49250 7 Singlet-A 5.0656 244.75 0.0106 0.000 122 125 0.51878 123 125 -0.21819 124 129 -0.12677 124 130 0.10446 124 131 0.34456 8 Singlet-A 5.1365 241.38 0.0013 0.000 124 129 0.65894 124 130 0.10816 124 131 0.21487 9 Singlet-A 5.1949 238.67 0.0020 0.000 119 125 -0.12308 120 125 0.65479 120 127 0.16722 10 Singlet-A 5.2554 235.92 0.0088 0.000 122 126 0.19468 122 128 0.13488 123 126 0.63823 124 130 -0.11796 PT35754.700S Tue Sep 3 14:52:59 2024 -101.59105 -101.58734 -101.56839 -101.56364 -24.72507 -24.72495 -24.72156 -19.17825 -19.17710 -19.15864 -14.33267 -10.44373 -10.31278 -10.29136 -10.26307 -10.26226 -10.26015 -10.25742 -10.25504 -10.24014 -10.23674 -10.23498 -10.21971 -10.21744 -10.21677 -10.20410 -10.20163 -10.19839 -10.18867 -9.50556 -9.50188 -9.48320 -9.47836 -7.27041 -7.26684 -7.26027 -7.25986 -7.25653 -7.25610 -7.24786 -7.24310 -7.23802 -7.23754 -7.23326 -7.23257 -1.32904 -1.24394 -1.23780 -1.10267 -1.09375 -1.07582 -0.96923 -0.94240 -0.91487 -0.88765 -0.86164 -0.84968 -0.84310 -0.82289 -0.81135 -0.79536 -0.76491 -0.75430 -0.73150 -0.71695 -0.70029 -0.67202 -0.65729 -0.63276 -0.62558 -0.61080 -0.60857 -0.60201 -0.59243 -0.58465 -0.56748 -0.55971 -0.54318 -0.53650 -0.52776 -0.51502 -0.51228 -0.50179 -0.48914 -0.48638 -0.48159 -0.47660 -0.47534 -0.46785 -0.46472 -0.45622 -0.45210 -0.45161 -0.44672 -0.44556 -0.44503 -0.43473 -0.42753 -0.42643 -0.42466 -0.41480 -0.40757 -0.40651 -0.39866 -0.39298 -0.38115 -0.37838 -0.36658 -0.36560 -0.36233 -0.35904 -0.35353 -0.34597 -0.33604 -0.33109 -0.32429 -0.31790 -0.31207 -0.30305 -0.29390 -0.28339 -0.26586 -0.26194 -0.23877 -0.05574 -0.04703 -0.04510 -0.04130 -0.03139 -0.02275 -0.01729 -0.00613 0.00095 0.00628 0.00984 0.01429 0.01685 0.02046 0.02537 0.03000 0.03361 0.03784 0.04331 0.04494 0.04632 0.05082 0.05460 0.05712 0.06182 0.06672 0.07125 0.07289 0.07447 0.07826 0.08125 0.08304 0.08663 0.08986 0.09293 0.09736 0.09911 0.10086 0.10444 0.10904 0.10979 0.11247 0.11416 0.11563 0.11839 0.12020 0.12158 0.12523 0.12842 0.13223 0.13300 0.13434 0.13742 0.14038 0.14369 0.14552 0.14879 0.15118 0.15198 0.15577 0.15702 0.15866 0.16431 0.16656 0.16761 0.16899 0.17366 0.17703 0.17756 0.17933 0.18123 0.18156 0.18972 0.19125 0.19155 0.19356 0.19708 0.20019 0.20156 0.20352 0.20526 0.20746 0.21117 0.21566 0.21713 0.21921 0.22176 0.22291 0.22578 0.22853 0.23283 0.23485 0.23959 0.24184 0.24507 0.24622 0.24865 0.24934 0.25340 0.25469 0.25574 0.25750 0.26057 0.26325 0.26635 0.27039 0.27215 0.27790 0.27846 0.27999 0.28391 0.28698 0.29031 0.29309 0.29389 0.29574 0.29920 0.30032 0.30484 0.30962 0.31061 0.31810 0.32275 0.32309 0.32966 0.33160 0.33333 0.33677 0.34322 0.34485 0.34691 0.34937 0.35383 0.35544 0.35751 0.36199 0.36598 0.36836 0.37286 0.37705 0.37893 0.38466 0.38830 0.39352 0.39711 0.40213 0.41019 0.41527 0.41672 0.42092 0.42923 0.43396 0.43830 0.44195 0.45023 0.45253 0.45426 0.46170 0.46515 0.47036 0.47505 0.48126 0.48365 0.48790 0.49016 0.49780 0.49936 0.50485 0.50636 0.51592 0.51664 0.52173 0.52700 0.53196 0.53587 0.54111 0.54610 0.55010 0.55485 0.56091 0.56328 0.57346 0.58076 0.58633 0.59079 0.59219 0.59675 0.60076 0.61219 0.61670 0.62670 0.62945 0.62996 0.63575 0.63967 0.64287 0.64680 0.65559 0.65947 0.66080 0.67201 0.67438 0.67747 0.68120 0.68461 0.68891 0.69076 0.69535 0.69992 0.70616 0.70877 0.71403 0.72013 0.72076 0.72414 0.73134 0.73294 0.74096 0.74232 0.74941 0.75198 0.76006 0.76412 0.76437 0.77003 0.77569 0.78740 0.79308 0.79550 0.80313 0.81315 0.81700 0.82750 0.83412 0.84481 0.85047 0.85305 0.86137 0.86739 0.87151 0.87410 0.88045 0.88758 0.89733 0.90432 0.90839 0.91461 0.92094 0.92412 0.92624 0.93554 0.93829 0.93989 0.94628 0.94948 0.95485 0.96214 0.96371 0.96838 0.97589 0.98488 0.99011 0.99036 0.99429 1.00441 1.00741 1.01023 1.01884 1.02549 1.03493 1.03698 1.04488 1.04882 1.05463 1.06189 1.06606 1.07453 1.08514 1.09379 1.09575 1.10088 1.10542 1.11226 1.12885 1.13285 1.13881 1.14581 1.15952 1.16171 1.17375 1.17844 1.18489 1.18891 1.20640 1.21586 1.22056 1.23688 1.24408 1.24797 1.25602 1.26450 1.27010 1.27545 1.28561 1.31109 1.31409 1.32672 1.33483 1.33578 1.34266 1.35535 1.37159 1.38221 1.38796 1.40206 1.41315 1.41613 1.42434 1.43029 1.43747 1.44685 1.45137 1.47019 1.47397 1.48590 1.49627 1.50004 1.50566 1.50967 1.51794 1.52839 1.53382 1.54347 1.54850 1.55310 1.55645 1.56211 1.56867 1.57291 1.58531 1.59056 1.60344 1.60687 1.60916 1.61292 1.61675 1.63031 1.63159 1.64426 1.64801 1.65869 1.66462 1.67645 1.68757 1.69159 1.69512 1.70642 1.71371 1.71738 1.72382 1.72652 1.73423 1.73615 1.74879 1.76436 1.76569 1.77710 1.78488 1.79242 1.80330 1.81282 1.82039 1.82765 1.83349 1.83822 1.84743 1.84864 1.86829 1.87381 1.87810 1.89109 1.90520 1.91533 1.93134 1.93333 1.95061 1.96556 1.97275 1.97322 1.97847 1.98330 1.99983 2.00840 2.01127 2.02390 2.03119 2.05283 2.05453 2.07244 2.07909 2.08231 2.09780 2.10363 2.10987 2.12304 2.13531 2.14413 2.15453 2.16767 2.18782 2.19152 2.19330 2.20438 2.22002 2.23387 2.24363 2.25919 2.26257 2.28093 2.28750 2.29420 2.30173 2.30933 2.32306 2.32977 2.33460 2.34065 2.35223 2.35645 2.36381 2.37621 2.39917 2.42499 2.43969 2.45554 2.47938 2.48331 2.49441 2.50358 2.51196 2.52433 2.52664 2.53750 2.55461 2.56212 2.56619 2.58299 2.60813 2.61343 2.62361 2.63175 2.64985 2.66246 2.67927 2.69606 2.70472 2.71397 2.71919 2.73693 2.74866 2.75238 2.76641 2.76879 2.78251 2.78815 2.79160 2.80033 2.81245 2.81644 2.82697 2.82806 2.83401 2.84070 2.86203 2.86715 2.87697 2.88615 2.89196 2.90308 2.91352 2.92264 2.93461 2.93726 2.95211 2.95732 2.96244 2.97374 2.99477 3.00682 3.01091 3.04799 3.05119 3.08320 3.09341 3.10179 3.11328 3.12953 3.14126 3.14918 3.17010 3.17543 3.18598 3.19743 3.21779 3.22965 3.24064 3.26445 3.27810 3.29378 3.31739 3.36144 3.36724 3.38465 3.41078 3.41944 3.42802 3.46798 3.48572 3.53040 3.55756 3.61463 3.68982 3.70842 3.71981 3.73301 3.74138 3.74939 3.76171 3.76538 3.77509 3.77832 3.79328 3.81586 3.83522 3.85161 3.87294 3.87717 3.91003 3.92294 3.96102 3.97052 3.98734 4.00524 4.04587 4.06589 4.09116 4.10108 4.10979 4.12987 4.14518 4.16329 4.18101 4.19628 4.23620 4.26123 4.33414 4.44212 4.50646 4.71080 4.82560 4.91738 4.92760 5.09919 5.13571 5.18618 5.21663 5.37579 5.41610 5.44629 5.73386 5.82619 5.83502 6.33767 6.35621 6.37937 6.39638 6.39787 6.43356 6.47349 6.73608 6.74246 9.75357 9.79475 9.82220 9.84266 23.51279 23.52744 23.53861 23.71871 23.84131 23.85433 23.87783 23.88576 23.90906 23.91791 23.94650 23.96906 23.99450 24.05932 24.06198 24.13173 24.13767 24.17091 25.90583 25.91024 25.98811 26.01348 26.03509 26.08834 26.25844 26.28448 26.56321 26.61415 26.82640 26.90632 35.67993 49.95092 49.97348 49.99368 66.75622 66.77764 66.81975 215.74828 215.79246 215.82273 215.84803 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl Cl Cl F F F O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.252655 0.099238 0.355292 0.453736 -0.105506 -0.092332 -0.057273 -0.042891 0.082204 -0.046123 -0.006206 -0.483627 -0.180558 -0.178335 -1.184112 1.234888 0.154598 0.120796 -1.134232 -0.301861 0.239885 -0.379371 -0.242855 -0.001235 -0.129076 0.409460 -0.449161 -0.304629 -0.403513 0.186749 0.160395 0.159683 0.169480 0.172114 0.191592 0.153066 0.127332 0.146355 0.161646 0.145352 0.181039 0.166023 0.199319 0.00000 0.4349 -0.4189 -0.9373 1.1149 -200.5728 -198.7064 -189.8578 12.8697 -9.7824 -4.5041 -4.1938 -2.3274 6.5212 12.8697 -9.7824 -4.5041 4.2983 11.0887 -2.5813 -1.8634 21.9345 -37.9741 -19.0539 2.8828 10.8513 8.8201 -9399.0965 -4851.3886 -2388.3430 84.3491 -213.0336 -24.1318 38.4482 -48.1645 52.5691 -2470.7740 -1889.5100 -1186.1572 -27.2105 -32.3188 -12.7471 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES14 ALCAMI 2024-09-03T00:00:00.000 0 Electronic spectrum PyridalylCONF38 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3115.5648423 RMSD=7.893e-09 PG=C01 [X(C18H14Cl4F3N1O3)] 0 -2.3707239348 2.5936192773 3.0797704309 0 -0.0700143833 3.1224091039 -1.8507337155 0 3.1966798941 -2.1658331331 -2.3377569481 0 4.0749193246 0.5848025609 -1.8684833498 0 -0.4954382322 -4.9593207047 0.9048362623 0 0.6441503827 -4.6664336722 -0.9309258399 0 1.3083056166 -3.7513131163 0.9246902915 0 -2.206514499 3.5976307168 0.3118416668 0 -2.8789325981 0.453653045 -0.8623783211 0 1.9076884528 0.2235970879 1.9001646591 0 -2.3564853981 -1.3183858338 0.520786478 0 -4.2690540872 2.3108240041 -0.2578999036 0 -3.1604300364 3.2526080274 -0.7207844405 0 -3.8058035569 0.9173716425 0.1463763632 0 -1.2017113661 2.7322140966 0.6178102609 0 -1.1254748997 2.1884542939 1.9141437869 0 -0.1452364862 2.4149381006 -0.2445504186 0 -2.132119937 -0.6281602184 -0.5908292731 0 0.9256476285 1.0408638652 1.4134126901 0 -0.0928145612 1.3571003852 2.3140083759 0 0.8993785166 1.5699853603 0.1252892817 0 -1.1401818039 -0.9629819319 -1.5315328129 0 -0.6165727408 -2.8332784276 -0.1296649974 0 -0.377472438 -2.0850148893 -1.2921998652 0 -1.6050461841 -2.4012891963 0.7445898611 0 0.1959090941 -4.048975144 0.1853057063 0 3.1169758572 0.0593151962 1.151027083 0 2.9746649593 -0.9783425451 0.0747752997 0 3.3613186678 -0.8590066943 -1.1909198967 0 -4.8040378438 2.7483720495 0.5898524149 0 -4.9793891282 2.2357993054 -1.0895076799 0 -3.5891868231 4.2121685815 -1.0107330994 0 -2.6474083256 2.8300643027 -1.5827825673 0 -4.6453323385 0.220564909 0.2104415323 0 -3.307625814 0.9181671795 1.1129173928 0 -0.0616060858 0.9562559309 3.3175357898 0 1.6702725562 1.3579933395 -0.5985372747 0 -1.0000236944 -0.3423549316 -2.4062886505 0 0.3920031579 -2.3885284764 -1.9898383866 0 -1.8144405171 -2.9512347336 1.6558798468 0 3.8410565615 -0.292751608 1.889794901 0 3.4667687943 1.0195929266 0.7646303247 0 2.5369014248 -1.9200179597 0.3823294134 Gaussian 16 3-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C18H14Cl4F3NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.0047095999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3707,2.5936,3.0798;-.07,3.1224,-1.8507;3.1967,-2.1658,-2.3378;4.0749,.5848,-1.8685;-.4954,-4.9593,.9048;.6442,-4.6664,-.9309;1.3083,-3.7513,.9247;-2.2065,3.5976,.3118;-2.8789,.4537,-.8624;1.9077,.2236,1.9002;-2.3565,-1.3184,.5208;-4.2691,2.3108,-.2579;-3.1604,3.2526,-.7208;-3.8058,.9174,.1464;-1.2017,2.7322,.6178;-1.1255,2.1885,1.9141;-.1452,2.4149,-.2445;-2.1321,-.6282,-.5908;.9256,1.0409,1.4134;-.0928,1.3571,2.314;.8994,1.57,.1253;-1.1402,-.963,-1.5315;-.6166,-2.8333,-.1297;-.3775,-2.085,-1.2922;-1.605,-2.4013,.7446;.1959,-4.049,.1853;3.117,.0593,1.151;2.9747,-.9783,.0748;3.3613,-.859,-1.1909;-4.804,2.7484,.5899;-4.9794,2.2358,-1.0895;-3.5892,4.2122,-1.0107;-2.6474,2.8301,-1.5828;-4.6453,.2206,.2104;-3.3076,.9182,1.1129;-.0616,.9563,3.3175;1.6703,1.358,-.5985;-1,-.3424,-2.4063;.392,-2.3885,-1.9898;-1.8144,-2.9512,1.6559;3.8411,-.2928,1.8898;3.4668,1.0196,.7646;2.5369,-1.92,.3823; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Pyridalyl CONF38 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 35 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 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 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 3 3 3 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1463 A 1289 A 1289 1904 1463 124 124 3769.1073880171 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0657618655 0.000000 5.466512 0.000000 9.110322 6.234901 0.000000 8.370596 4.860066 2.925324 0.000000 8.080466 8.549182 5.652408 7.701738 0.000000 8.825164 7.875414 3.840258 6.342292 2.180474 0.000000 7.644462 7.539947 4.089409 5.853022 2.170983 2.172984 0.000000 2.948972 3.076882 8.332611 7.299819 8.746476 8.829809 8.169242 0.000000 4.514230 3.998641 6.778755 7.027482 6.172874 6.215473 6.197445 3.422796 0.000000 5.031231 5.136503 5.032977 4.362346 5.798994 5.789992 4.136511 5.552796 5.531393 0.000000 4.674654 5.529260 6.302942 7.119951 4.106994 4.724480 4.417348 4.922740 2.307860 4.739575 0.000000 3.850152 4.563740 8.950053 8.671506 8.273278 8.560062 8.321957 2.496907 2.397273 6.867744 4.175576 0.000000 3.937273 3.293085 8.508052 7.796453 8.785249 8.788072 8.469480 1.447519 2.816636 6.459884 4.804353 1.526521 0.000000 3.670703 4.775642 8.044367 8.141011 6.787436 7.220911 6.968250 3.125523 1.446275 6.016734 2.690598 1.523072 2.573287 0.000000 2.728928 2.743483 7.216099 6.215775 7.729225 7.781117 6.959202 1.360953 3.193097 4.195946 4.213108 3.217612 2.428832 3.208925 0.000000 1.753137 4.020021 7.464550 6.627523 7.246126 7.629907 6.494855 2.392028 3.713923 3.613992 3.969227 3.822936 3.495184 3.453232 1.407824 0.000000 4.004476 1.756701 6.044285 4.878142 7.471507 7.158217 6.442248 2.440738 3.420737 3.690024 4.406027 4.125153 3.165420 3.974328 1.400168 2.381622 0.000000 4.889795 4.461660 5.814835 6.452210 4.865665 4.912331 4.887475 4.321766 1.342307 4.821887 1.327570 3.648967 4.016799 2.394443 3.690337 3.901479 3.650762 0.000000 4.006727 3.997352 5.432473 4.571296 6.187112 6.176440 4.832208 4.190579 4.472010 1.367208 4.139473 5.602768 5.112987 4.899721 2.831838 2.403081 2.404935 4.019026 0.000000 2.702636 4.523484 6.698564 5.954804 6.484215 6.881546 5.476242 3.673741 4.320660 2.336260 3.936760 4.996527 4.713086 4.321837 2.449016 1.384712 2.769114 4.066707 1.395831 0.000000 4.524418 2.693401 5.029963 3.876825 6.721982 6.330376 5.396525 3.713855 4.061689 2.445329 4.370327 5.235301 4.475389 4.750272 2.451108 2.771739 1.393538 3.812434 1.392811 2.412521 0.000000 5.952123 4.235277 4.572222 5.450363 4.724649 4.154531 4.450046 5.033317 2.340486 4.740678 2.411995 4.704231 4.744461 3.668330 4.275270 4.669524 3.749211 1.407469 4.117736 4.611718 3.649766 0.000000 6.544367 6.223425 4.456686 6.059444 2.367472 2.364720 2.378993 6.639235 4.056977 4.453829 2.396932 6.310218 6.622586 4.931001 5.645867 5.445543 5.270591 2.715162 4.446179 4.879051 4.663887 2.395289 0.000000 6.706474 5.246309 3.724820 5.223392 3.619740 2.799635 3.245458 6.181489 3.589831 4.554431 2.791260 5.961341 6.046618 4.778837 5.247209 5.394691 4.626130 2.386029 4.334695 4.993388 4.122942 1.377666 1.403052 0.000000 5.566726 6.293113 5.710768 6.928701 2.792926 3.605152 3.215994 6.044508 3.515086 4.534830 1.336947 5.505083 6.044261 4.026748 5.150884 4.760629 5.128888 2.281477 4.324367 4.344584 4.735683 2.732318 1.388530 2.399058 0.000000 7.686975 7.459553 4.349333 6.382528 1.350709 1.352090 1.368473 8.016123 5.552113 4.911802 3.752783 7.783275 8.086973 6.378073 6.937213 6.606093 6.487167 4.209998 5.286514 5.817249 5.663143 3.775715 1.495745 2.523674 2.504218 0.000000 6.344887 5.343222 4.138750 3.211111 6.188445 5.725565 4.224145 6.446973 6.337209 1.431982 5.679264 7.849064 7.287429 7.047727 5.106835 4.807699 4.258946 5.573122 2.415410 3.652332 2.872630 5.134648 4.893532 4.772701 5.340155 5.132572 0.000000 7.096625 5.458372 2.698099 2.725846 5.345915 4.477136 3.344918 6.916672 6.098645 2.432107 5.360571 7.962459 7.494881 7.040853 5.612953 5.497547 4.620618 5.161871 3.172951 4.458463 3.286844 4.417287 4.047168 3.785521 4.842229 4.142763 1.501767 0.000000 7.938245 5.297270 1.746464 1.747256 6.006608 4.684773 4.129904 7.288393 6.385276 3.583277 5.986172 8.315103 7.723963 7.504100 6.081909 6.249780 4.889812 5.530937 4.040365 5.396915 3.700481 4.515566 4.565921 3.935977 5.548839 4.699970 2.527397 1.328806 0.000000 3.484918 5.339227 9.835232 9.463632 8.835823 9.326032 8.928537 2.746936 3.328774 7.289628 4.746978 1.093773 2.161821 2.132066 3.602471 3.949567 4.744664 4.464765 6.035158 5.206148 5.842377 5.630121 7.014798 6.818961 6.064363 8.447902 8.383818 8.640713 9.102603 0.000000 4.931131 5.046534 9.369130 9.236509 8.709361 8.904503 8.912778 3.392226 2.763974 7.772962 4.701585 1.096255 2.116239 2.154754 4.175190 4.886391 4.910710 4.069138 6.523951 6.019522 6.039781 5.016682 6.756553 6.315707 6.021021 8.240586 8.678030 8.657554 8.896939 1.764576 0.000000 4.564709 3.778591 9.406800 8.522443 9.866960 9.836518 9.547164 2.009638 3.827912 7.389023 5.869594 2.155015 1.090256 3.498787 3.246915 4.326685 3.959529 5.072292 6.026391 5.606241 5.330938 5.749003 7.697470 7.074521 7.124310 9.165367 8.178754 8.438239 8.605743 2.486049 2.417624 0.000000 4.676736 2.607724 7.725435 7.093131 8.455397 8.213206 8.077724 2.091207 2.493976 6.298690 4.660395 2.157466 1.088474 2.826705 2.634810 3.867356 2.867762 3.634393 4.994512 4.886773 4.133401 4.081857 6.189450 5.421720 5.819814 7.650606 6.955494 6.989933 7.061700 3.062363 2.456543 1.767597 0.000000 4.363288 5.796782 8.584018 8.972034 6.673456 7.291372 7.192480 4.166856 2.079769 6.767367 2.775519 2.174882 3.502200 1.092910 4.281688 4.377738 5.027241 2.771030 5.758111 5.142191 5.707189 4.089173 5.066807 5.078214 4.050034 6.455015 7.820750 7.714930 8.199741 2.561045 2.421287 4.305765 3.743907 0.000000 2.748351 4.911623 7.982744 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6.952222 6.399324 4.668603 3.866452 6.446099 6.107845 4.394076 7.361938 7.299988 2.001159 6.429280 8.784366 8.270763 7.935892 6.016467 5.551883 5.270441 6.476483 3.241154 4.286877 3.903427 6.080085 5.513887 5.579721 5.951257 5.504689 1.092713 2.124845 3.168848 9.256130 9.647283 9.160561 7.994432 8.666171 7.292018 4.339267 3.691756 6.472623 5.598197 6.253551 0.000000 6.474083 4.875531 4.454738 2.737184 7.173991 6.570615 5.238905 6.247995 6.575361 2.086571 6.279800 7.909223 7.149306 7.299520 4.974870 4.876097 4.001502 5.991654 2.622721 3.896809 2.702440 5.516064 5.684898 5.352320 6.117691 6.060076 1.092607 2.170210 2.713749 8.451359 8.732386 7.945500 6.794948 8.170175 6.784100 4.355544 2.280381 5.644631 5.353183 6.667306 1.768710 0.000000 7.192628 6.099889 2.809734 3.702132 4.324981 3.584682 2.270957 7.276635 6.042753 2.700892 4.932177 8.039338 7.773835 6.952436 5.972934 5.713055 5.136019 4.941224 3.525066 4.624532 3.863635 4.254377 3.322737 3.365241 4.185521 3.170414 2.201168 1.083042 2.068942 8.702087 8.713882 8.779140 7.300823 7.496407 6.538161 4.862163 3.529660 4.772342 3.232224 4.649679 2.573183 3.106786 0.000000 C18H14Cl4F3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.0047095999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0526,.6044,2.2503;1.8989,-2.5951,-1.6237;-4.1808,-1.2938,-1.1566;-2.6667,-3.6609,-.3431;-3.1054,3.9704,.5988;-4.0236,2.5214,-.7471;-3.4107,1.9219,1.2496;4.0966,-.9148,-.2769;2.0156,1.4011,-1.6987;-.7209,-.9681,2.484;.6759,2.6253,-.2729;4.4005,1.2209,-1.5342;4.2584,-.2984,-1.5765;3.1704,1.971,-1.0403;2.873,-.9206,.3189;2.6985,-.2622,1.551;1.7697,-1.6412,-.1542;.7975,1.7102,-1.227;.4152,-.9914,1.7238;1.5008,-.2859,2.2456;.548,-1.6715,.5156;-.2924,1.0251,-1.7959;-1.7002,2.321,-.355;-1.5568,1.3428,-1.3506;-.556,2.9196,.1552;-3.0494,2.689,.1754;-1.7902,-1.8682,2.1727;-2.6726,-1.3361,1.0802;-3.1033,-2.008,.0177;5.2453,1.5016,-.8988;4.6397,1.5384,-2.5558;5.1752,-.7436,-1.9639;3.4359,-.5783,-2.2322;3.2302,3.0361,-1.278;3.0447,1.8832,.0362;1.3985,.2287,3.1908;-.2626,-2.2352,.0817;-.1167,.2764,-2.5565;-2.4274,.8498,-1.7629;-.6274,3.6761,.9294;-2.3673,-1.9251,3.0988;-1.4044,-2.8664,1.952;-3.0034,-.3116,1.1979; 0.1695588 0.1025619 0.0832523 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= 1289 RedAO= T EigKep= 1.11D-06 NBF= 1289 NBsUse= 1284 1.00D-06 EigRej= 7.42D-07 NBFU= 1284 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= 1419 1404 1409 1419 1419 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -3115.56849802321 -3115.67402074335 -0.105522720144 -3115.67303405576 0.000986687591 -3115.67520910814 -0.002175052379 -3115.67525710594 -0.000047997801 -3115.67527036453 -0.000013258595 -3115.67527375352 -0.000003388990 -3115.67527385117 -0.000000097642 -3115.67527388890 -0.000000037734 -3115.67527388960 -0.000000000697 -3115.67527388998 -0.000000000382 -3115.67527388973 0.000000000253 -3115.67527389 12 3.106103251715e+03 -1.490029764567e+04 4.909477493910e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411272244 LenY= 1409130412 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.67115 1.68027 1.68534 1.68975 1.69584 1.70274 1.70476 1.71162 1.71900 1.72142 1.72815 1.73609 1.73934 1.74487 1.75462 1.76016 1.76757 1.76983 1.77564 1.78280 1.79619 1.80240 1.80575 1.82015 1.82778 1.83616 1.84097 1.84584 1.85224 1.85440 1.86564 1.87057 1.87381 1.87746 1.88780 1.88919 1.89827 1.90903 1.91576 1.92183 1.92902 1.93295 1.93966 1.94852 1.95421 1.96578 1.97048 1.97619 1.98787 1.99669 2.00323 2.01145 2.01654 2.02607 2.03150 2.03933 2.04919 2.05582 2.05667 2.06110 2.06837 2.07179 2.07696 2.08391 2.08885 2.09683 2.10196 2.10445 2.11139 2.11652 2.12147 2.12489 2.13018 2.13394 2.14035 2.14242 2.15426 2.15918 2.16088 2.17171 2.17425 2.18157 2.18626 2.19676 2.20428 2.20637 2.21582 2.21992 2.22693 2.23192 2.23928 2.24733 2.25389 2.25495 2.26339 2.27004 2.27369 2.28588 2.30045 2.30212 2.30842 2.31399 2.32558 2.33127 2.33235 2.34012 2.34866 2.35046 2.36438 2.36665 2.37430 2.37767 2.38676 2.39604 2.40337 2.41180 2.42056 2.42760 2.43609 2.43784 2.44193 2.44736 2.45672 2.47277 2.48378 2.49931 2.50172 2.51940 2.52223 2.52524 2.53477 2.55025 2.56513 2.57364 2.57963 2.58732 2.60099 2.62697 2.63003 2.63823 2.64257 2.66189 2.67215 2.68334 2.69191 2.71018 2.72161 2.72703 2.73786 2.74281 2.74980 2.75832 2.76795 2.78749 2.79031 2.79672 2.81150 2.81624 2.82381 2.83264 2.84774 2.85668 2.86355 2.86976 2.87430 2.87489 2.88602 2.89456 2.90281 2.90676 2.91138 2.91880 2.92160 2.92736 2.93244 2.93404 2.94173 2.94930 2.95984 2.96561 2.97000 2.97606 2.97984 2.99029 2.99475 2.99737 3.00654 3.01530 3.02519 3.03153 3.03689 3.04590 3.05221 3.06132 3.06618 3.07372 3.07971 3.08210 3.09076 3.09967 3.10713 3.11949 3.12354 3.13214 3.14311 3.14456 3.15160 3.15747 3.16146 3.16412 3.17106 3.17935 3.18477 3.18993 3.20309 3.20777 3.21909 3.22343 3.22759 3.23492 3.24371 3.24715 3.25641 3.26282 3.26666 3.27045 3.27699 3.28693 3.29224 3.29599 3.29689 3.31498 3.31898 3.31968 3.32442 3.33117 3.34437 3.35536 3.36081 3.36829 3.37030 3.37985 3.38778 3.39797 3.40660 3.40734 3.41326 3.42508 3.43754 3.44268 3.44930 3.45955 3.46098 3.47416 3.48843 3.49038 3.49654 3.50174 3.50811 3.51502 3.52906 3.53135 3.53652 3.54745 3.55155 3.55856 3.56653 3.57234 3.59154 3.59603 3.60256 3.60901 3.62288 3.63514 3.64590 3.64845 3.66088 3.66356 3.67344 3.67977 3.69548 3.69731 3.70811 3.71418 3.72736 3.73656 3.74751 3.75969 3.76879 3.77393 3.77642 3.80010 3.80391 3.81036 3.82647 3.83829 3.84121 3.85097 3.86202 3.86581 3.88159 3.89145 3.90407 3.91203 3.92643 3.94133 3.96158 3.97077 3.98500 4.01516 4.03118 4.03491 4.06643 4.07373 4.08208 4.09460 4.11483 4.13301 4.14311 4.15099 4.15508 4.16786 4.17162 4.17399 4.19376 4.20421 4.21061 4.22754 4.23824 4.25368 4.26984 4.27374 4.28234 4.28707 4.29805 4.31167 4.31667 4.32644 4.33147 4.34774 4.35491 4.36293 4.38093 4.39133 4.39414 4.39984 4.41130 4.42315 4.42697 4.43626 4.44175 4.44560 4.46132 4.47541 4.47725 4.48427 4.49221 4.50143 4.50598 4.52039 4.52649 4.53138 4.54180 4.56232 4.56515 4.58046 4.58938 4.61315 4.62103 4.63052 4.64470 4.65273 4.65638 4.66869 4.67423 4.68840 4.69061 4.69927 4.70196 4.71119 4.71753 4.72413 4.72649 4.73553 4.74465 4.74731 4.76061 4.77082 4.77827 4.78331 4.79813 4.81641 4.84051 4.85354 4.87784 4.89556 4.89856 4.92682 4.93387 4.94772 4.97075 4.98850 5.01311 5.02098 5.06082 5.09633 5.15982 5.17480 5.17695 5.18001 5.18532 5.19119 5.19683 5.20395 5.20589 5.21230 5.21737 5.22675 5.23326 5.24512 5.24661 5.25577 5.26128 5.28039 5.28556 5.29255 5.30194 5.31472 5.32200 5.33024 5.34860 5.35599 5.38971 5.41459 5.43765 5.44190 5.47200 5.49216 5.49994 5.51030 5.53688 5.55950 5.57051 5.58960 5.59949 5.64195 5.65336 5.65736 5.70115 5.70550 5.72693 5.74269 5.76174 5.77050 5.79591 5.80349 5.82281 5.83645 5.83917 5.85431 5.87901 5.91051 5.91912 5.94846 5.94896 5.95522 5.98338 5.99811 6.01413 6.01968 6.03442 6.03999 6.13714 6.14138 6.31267 6.39861 6.41440 6.42029 6.47763 6.48690 6.51322 6.53126 6.53288 6.53797 6.54337 6.54899 6.58984 6.59600 6.60267 6.61186 6.62145 6.63221 6.65995 6.67547 6.67857 6.71990 6.74510 6.75281 6.77732 6.81155 6.82902 6.84223 6.86363 6.87084 6.88283 6.89702 6.96905 7.01600 7.05227 7.10238 7.11633 7.14011 7.15337 7.15920 7.17208 7.18959 7.19606 7.20234 7.21892 7.22306 7.23175 7.23438 7.24232 7.27754 7.28801 7.29443 7.30788 7.33548 7.33881 7.35631 7.35974 7.36239 7.37016 7.38571 7.39722 7.40191 7.40573 7.42579 7.42731 7.43754 7.46231 7.47169 7.47894 7.48180 7.51077 7.51554 7.53322 7.54022 7.54524 7.55936 7.56400 7.59444 7.60515 7.61988 7.62269 7.65206 7.67641 7.68845 7.69195 7.70367 7.74306 7.77232 7.77872 7.80600 7.81922 7.84846 7.86753 7.89472 7.91806 7.94452 7.95170 7.95975 7.97530 7.99903 8.00225 8.02270 8.06624 8.09128 8.10052 8.10490 8.11004 8.15239 8.16745 8.19368 8.25419 8.26237 8.27912 8.29588 8.31468 8.33493 8.34290 8.38385 8.39155 8.43404 8.45165 8.45915 8.48955 8.56585 8.65717 8.67300 8.79357 9.00809 9.11019 9.12925 9.33300 10.02613 10.04615 10.09785 10.15421 10.41998 10.56733 10.71689 11.18671 11.50682 14.43544 14.47192 14.48863 14.49244 14.50660 14.52565 14.58817 14.59859 14.67352 14.99787 15.04208 15.04397 15.07123 15.10220 15.15028 19.29048 19.30902 19.31308 19.35331 19.35572 19.36355 19.36964 19.38875 19.40089 19.45115 19.46051 19.47595 19.62159 19.84678 19.86362 23.92942 24.11208 24.25637 24.30370 24.42180 24.44215 24.46225 24.52955 24.88072 24.94231 24.96031 25.21513 25.30831 25.39209 25.42025 25.68690 25.70107 25.75524 26.08143 26.15940 26.30410 26.35808 26.63831 26.67885 27.02823 27.38563 27.82489 28.25166 28.42214 28.51395 36.35311 50.27419 50.30035 50.32290 66.96586 67.04244 67.05381 216.05470 216.06298 216.12532 216.18209 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl Cl Cl F F F O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.834031 -1.006046 -0.497720 -0.512068 -0.492760 -0.467150 -0.448442 -0.751949 -0.493298 -0.692951 -1.070588 -0.147185 -0.201128 -0.051456 -0.016196 1.434391 0.968364 1.079316 0.255176 -0.220886 -0.314956 -0.425721 0.060653 -0.081222 0.088994 1.554324 0.036601 0.607488 0.160015 0.156532 0.149076 0.139234 0.212886 0.148037 0.249059 0.151042 0.227277 0.146107 0.179929 0.162043 0.158343 0.196918 0.203949 -0.00000 0.3808 -0.4846 -0.8619 1.0596 -198.7347 -197.5928 -189.0056 12.2048 -9.4890 -4.5120 -3.6237 -2.4818 6.1055 12.2048 -9.4890 -4.5120 0.4976 10.9741 -1.5123 -3.8377 19.3724 -36.9560 -20.1167 3.3471 10.5857 7.6377 -9335.1032 -4822.1230 -2380.7284 70.8868 -201.7251 -30.7223 40.3408 -47.1722 50.1043 -2451.4506 -1884.1983 -1182.7036 -27.2937 -30.3455 -14.7921 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES14 ALCAMI 2024-09-03T00:00:00.000 0 Single Point Pyridalyl CONF38 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3115.6752739 RMSD=5.749e-09 Dipole=-0.0814366,0.2299291,-0.3380574 Quadrupole=11.134695,-11.5035609,0.3688659,-0.6114735,5.0282998,-2.2610416 PG=C01 [X(C18H14Cl4F3N1O3)] 0 -2.3707239348 2.5936192773 3.0797704309 0 -0.0700143833 3.1224091039 -1.8507337155 0 3.1966798941 -2.1658331331 -2.3377569481 0 4.0749193246 0.5848025609 -1.8684833498 0 -0.4954382322 -4.9593207047 0.9048362623 0 0.6441503827 -4.6664336722 -0.9309258399 0 1.3083056166 -3.7513131163 0.9246902915 0 -2.206514499 3.5976307168 0.3118416668 0 -2.8789325981 0.453653045 -0.8623783211 0 1.9076884528 0.2235970879 1.9001646591 0 -2.3564853981 -1.3183858338 0.520786478 0 -4.2690540872 2.3108240041 -0.2578999036 0 -3.1604300364 3.2526080274 -0.7207844405 0 -3.8058035569 0.9173716425 0.1463763632 0 -1.2017113661 2.7322140966 0.6178102609 0 -1.1254748997 2.1884542939 1.9141437869 0 -0.1452364862 2.4149381006 -0.2445504186 0 -2.132119937 -0.6281602184 -0.5908292731 0 0.9256476285 1.0408638652 1.4134126901 0 -0.0928145612 1.3571003852 2.3140083759 0 0.8993785166 1.5699853603 0.1252892817 0 -1.1401818039 -0.9629819319 -1.5315328129 0 -0.6165727408 -2.8332784276 -0.1296649974 0 -0.377472438 -2.0850148893 -1.2921998652 0 -1.6050461841 -2.4012891963 0.7445898611 0 0.1959090941 -4.048975144 0.1853057063 0 3.1169758572 0.0593151962 1.151027083 0 2.9746649593 -0.9783425451 0.0747752997 0 3.3613186678 -0.8590066943 -1.1909198967 0 -4.8040378438 2.7483720495 0.5898524149 0 -4.9793891282 2.2357993054 -1.0895076799 0 -3.5891868231 4.2121685815 -1.0107330994 0 -2.6474083256 2.8300643027 -1.5827825673 0 -4.6453323385 0.220564909 0.2104415323 0 -3.307625814 0.9181671795 1.1129173928 0 -0.0616060858 0.9562559309 3.3175357898 0 1.6702725562 1.3579933395 -0.5985372747 0 -1.0000236944 -0.3423549316 -2.4062886505 0 0.3920031579 -2.3885284764 -1.9898383866 0 -1.8144405171 -2.9512347336 1.6558798468 0 3.8410565615 -0.292751608 1.889794901 0 3.4667687943 1.0195929266 0.7646303247 0 2.5369014248 -1.9200179597 0.3823294134