Gaussian 16 GINC-BELVIS4 PAULAPLA Optimization etaconazole_RS CONF91 gas EM64L-G16RevC.01 17-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3O2)] C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 313.0746999999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5564,-.2655,-2.4754;3.9301,-3.7636,-.2978;-1.4061,.3059,-.3422;-.7288,.4639,1.79;-.6689,2.9218,.4517;-1.4828,3.3915,-.498;-1.9991,4.2917,1.4908;-.2908,.5003,.4544;-2.3739,-.3969,.4131;-2.1018,.1216,1.819;.294,1.8931,.1775;.7682,-.5773,.2349;-3.7552,-.0998,-.1272;-3.9559,-.5899,-1.5538;1.1938,-.9728,-1.0331;1.3684,-1.1938,1.3286;2.1629,-1.9511,-1.2015;2.3387,-2.17,1.1853;-.9966,3.465,1.6348;2.7282,-2.5458,-.0879;-2.2589,4.2099,.1673;-2.1773,-1.4786,.3617;-2.7071,1.0063,2.0472;-2.2763,-.63,2.5909;.6057,1.9852,-.8605;1.1701,2.042,.8101;-3.9299,.978,-.0708;-4.4863,-.5727,.535;-3.2611,-.1059,-2.2384;-3.8047,-1.6678,-1.6303;-4.9669,-.3747,-1.898;1.0631,-.907,2.3244;2.4698,-2.2432,-2.1956;2.7832,-2.6329,2.0549;-.4799,3.235,2.5534;-3.0376,4.7763,-.3191; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2609411/Gau-16472.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2609411/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/gas/CONF91/opt-b3 #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 etaconazole_RS CONF91 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7283 1.7239 1.3843 1.4145 1.406 1.4153 1.3361 1.4354 1.3424 1.3095 1.3074 1.3512 1.5357 1.5268 1.523 1.5126 1.1006 1.096 1.0915 1.0877 1.0908 1.3947 1.3916 1.5217 1.0933 1.094 1.0889 1.0912 1.0895 1.3873 1.3838 1.0803 1.3832 1.0806 1.3835 1.0807 1.0787 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.289 109.1447 121.653 109.6018 128.4684 102.6874 102.5362 106.9754 109.2961 112.144 108.2641 109.534 110.4937 101.6216 109.6608 109.9449 115.2166 110.2276 109.849 103.696 110.1744 109.6473 111.6118 112.9419 108.6802 111.1052 108.2915 109.2782 110.9746 108.9684 108.1617 122.8574 119.9239 117.21 113.0808 108.7308 108.0026 110.1716 109.8846 106.7491 111.2284 111.4493 110.7906 107.8516 107.8032 107.5489 122.0113 116.4163 121.5704 122.2491 119.0127 118.7369 119.3989 120.0494 120.5517 118.9634 120.4815 120.5549 110.2415 123.1773 126.5798 119.3821 120.0142 120.6037 114.9301 121.7953 123.2727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 -24.7364 -141.7406 95.3738 32.2875 154.6561 -84.4653 5.3972 123.0801 -116.3705 14.1427 -105.4226 135.0073 174.9581 0.5199 -91.8772 30.2429 147.8501 81.4261 -156.4538 -38.8466 -0.571 179.839 -174.5223 5.8877 -0.3205 179.1819 0.3441 179.9167 -0.0078 -179.5019 59.3546 -61.1932 179.8106 -56.8321 -177.3799 63.624 -176.7821 62.6701 -56.326 47.9039 -133.1958 166.5138 -14.5859 -74.3026 104.5977 -27.7075 90.8708 -146.3241 -146.1662 -27.5879 95.2172 88.8393 -152.5824 -29.7773 63.823 -58.8808 -174.358 177.6954 54.9916 -60.4856 -57.1136 -179.8174 64.7054 0.2289 179.6953 -178.6994 0.767 -179.6036 0.8284 -0.6423 179.7896 -61.2278 59.167 178.8823 60.6711 -178.9341 -59.2188 178.0162 -61.589 58.1263 179.1462 -0.9011 -0.3487 179.6041 0.0962 -179.7544 179.6654 -0.1852 179.8797 -0.2299 -0.0728 179.8176 -179.7567 0.3536 0.0938 -179.7959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 589 A 568 A 910 589 2029.6559965206 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.30D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 6.96D-07 NBFU= 565 Berny optimization. local minimum Step number 14 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00332 0.00388 0.00464 0.00588 0.00925 0.01422 0.01547 0.01681 0.02196 0.02247 0.02269 0.02282 0.02304 0.02307 0.02312 0.02568 0.02599 0.02827 0.03477 0.03710 0.04041 0.04351 0.04445 0.04552 0.04937 0.05154 0.05437 0.05606 0.05656 0.05779 0.06911 0.07895 0.08384 0.08838 0.09407 0.10115 0.10968 0.11674 0.12202 0.12728 0.15011 0.15577 0.15672 0.15998 0.16001 0.16002 0.16004 0.16007 0.16030 0.16240 0.18851 0.20589 0.21834 0.22109 0.22428 0.23211 0.23408 0.24143 0.24809 0.25011 0.25580 0.27267 0.28913 0.29612 0.30308 0.31090 0.31518 0.32829 0.33579 0.33933 0.34272 0.34384 0.34519 0.34634 0.34681 0.34770 0.34905 0.35067 0.35224 0.35904 0.35920 0.36084 0.36154 0.36468 0.38192 0.39458 0.40206 0.40919 0.41885 0.43900 0.45922 0.46001 0.48004 0.48306 0.48443 0.51663 0.53200 0.54436 0.57506 0.62062 0.67626 -2.88510155e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.32353 3.31614 2.65077 2.71410 2.70620 2.71482 2.56755 2.73667 2.55644 2.49706 2.49514 2.57759 2.91127 2.90404 2.88834 2.86673 2.07817 2.06936 2.06265 2.05393 2.06195 2.65070 2.64255 2.89268 2.06879 2.07158 2.06301 2.06821 2.06461 2.63322 2.62757 2.04383 2.62530 2.04294 2.62582 2.04464 2.03726 2.03943 1.87243 1.89525 2.11697 1.91074 2.25110 1.78924 1.79195 1.85737 1.90969 1.95941 1.88352 1.91406 1.93666 1.76959 1.90355 1.90069 2.02627 1.92316 1.93117 1.81180 1.90655 1.90121 1.94263 1.97884 1.91875 1.94757 1.87773 1.91345 1.92889 1.88599 1.91016 2.14966 2.08588 2.04759 1.96328 1.88542 1.88716 1.92510 1.92749 1.87243 1.92731 1.93909 1.93609 1.88497 1.89118 1.88344 2.13394 2.02795 2.12129 2.13332 2.06036 2.08948 2.07969 2.09721 2.10629 2.07201 2.10998 2.10119 1.92563 2.13941 2.21811 2.07931 2.09148 2.11239 2.00719 2.12391 2.15205 -0.49739 -2.52820 1.59677 0.62465 2.77111 -1.40297 0.14301 2.19128 -1.98028 0.23736 -1.83640 2.35067 3.05660 0.00691 -1.76342 0.35519 2.43101 1.26664 -2.89794 -0.82212 -0.00684 3.12606 -3.04738 0.08553 -0.00500 3.12868 0.00349 -3.12893 0.00109 -3.13244 0.95644 -1.13220 3.06135 -1.05771 3.13683 1.04720 3.12800 1.03936 -1.05027 0.88347 -2.26972 2.94436 -0.20883 -1.25961 1.87039 -0.51524 1.53358 -2.57558 -2.57500 -0.52618 1.64785 1.49580 -2.73857 -0.56454 1.10672 -1.02220 -3.04334 3.09116 0.96224 -1.05889 -0.98364 -3.11256 1.14949 0.00633 -3.13896 -3.12390 0.01399 -3.14128 0.00781 -0.01061 3.13848 -1.03700 1.05415 -3.13398 1.06927 -3.12276 -1.02771 3.13603 -1.05600 1.03905 3.13087 -0.01078 -0.00724 3.13430 0.00048 -3.13785 3.13445 -0.00388 3.14017 -0.00350 -0.00137 3.13815 -3.13687 0.00681 0.00147 -3.13803 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00007 0.00001 0.00008 0.00006 0.00005 0.00007 -0.00003 0.00005 0.00011 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00001 0.00004 0.00002 0.00006 0.00001 -0.00000 -0.00000 -0.00007 -0.00006 0.00004 -0.00002 -0.00003 0.00001 -0.00002 0.00010 -0.00004 0.00004 0.00001 -0.00002 -0.00008 0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00005 -0.00002 0.00003 0.00003 -0.00002 -0.00007 0.00010 -0.00001 -0.00003 -0.00001 0.00002 -0.00002 -0.00004 0.00006 -0.00000 -0.00001 -0.00004 0.00001 0.00004 -0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00003 0.00010 -0.00007 -0.00002 0.00001 0.00001 0.00007 -0.00005 -0.00002 0.00002 -0.00002 0.00001 0.00003 0.00001 -0.00004 0.00003 0.00004 -0.00006 0.00001 0.00001 -0.00002 -0.00002 -0.00006 0.00004 -0.00002 0.00002 0.00001 0.00002 0.00003 -0.00008 -0.00002 -0.00005 0.00002 -0.00015 0.00001 0.00011 0.00009 0.00017 -0.00008 -0.00010 -0.00002 -0.00001 -0.00007 0.00016 0.00010 -0.00000 -0.00003 0.00001 0.00007 -0.00000 0.00002 0.00001 -0.00005 -0.00005 -0.00009 -0.00015 -0.00015 -0.00002 -0.00007 -0.00007 -0.00015 -0.00012 -0.00002 0.00002 -0.00007 -0.00004 -0.00001 -0.00004 -0.00002 -0.00004 -0.00007 -0.00005 -0.00003 -0.00006 -0.00004 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00005 0.00001 0.00000 0.00004 0.00003 0.00008 -0.00000 0.00005 -0.00002 0.00004 0.00001 0.00007 0.00004 0.00002 0.00004 0.00003 0.00001 0.00004 0.00006 0.00003 0.00006 -0.00003 -0.00002 -0.00008 -0.00006 -0.00005 -0.00003 -0.00010 -0.00009 -0.00002 0.00004 -0.00003 0.00003 0.00008 0.00002 0.00007 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00003 0.00005 -0.00002 -0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00003 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00004 -0.00006 0.00008 0.00005 0.00001 0.00002 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00003 -0.00001 0.00003 0.00004 -0.00004 -0.00002 0.00001 0.00004 0.00001 0.00001 -0.00006 -0.00001 0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00004 0.00000 -0.00000 0.00000 -0.00004 0.00004 -0.00000 -0.00002 -0.00004 -0.00003 0.00002 0.00003 -0.00002 0.00003 0.00004 0.00004 -0.00001 -0.00003 0.00004 -0.00016 -0.00000 0.00019 0.00020 0.00016 -0.00001 -0.00000 -0.00004 0.00001 0.00004 0.00019 0.00023 -0.00000 -0.00001 -0.00001 -0.00005 0.00001 0.00001 -0.00006 -0.00007 -0.00002 -0.00009 -0.00010 -0.00004 -0.00009 -0.00010 -0.00004 -0.00007 0.00000 -0.00006 0.00002 -0.00006 0.00002 -0.00001 -0.00003 -0.00003 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00009 0.00008 0.00009 0.00010 0.00009 0.00011 0.00011 0.00010 0.00012 0.00009 0.00009 0.00001 0.00001 -0.00008 -0.00009 -0.00000 -0.00002 0.00011 0.00014 0.00013 0.00012 0.00014 0.00013 0.00011 0.00013 0.00012 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00003 -0.00001 0.00003 0.00001 0.00001 -0.00001 3.32354 3.31616 2.65077 2.71411 2.70618 2.71485 2.56760 2.73665 2.55641 2.49703 2.49515 2.57760 2.91124 2.90401 2.88831 2.86673 2.07817 2.06937 2.06265 2.05394 2.06196 2.65070 2.64255 2.89267 2.06879 2.07158 2.06302 2.06821 2.06461 2.63324 2.62758 2.04384 2.62532 2.04293 2.62583 2.04464 2.03726 2.03944 1.87240 1.89523 2.11693 1.91068 2.25118 1.78930 1.79196 1.85740 1.90969 1.95939 1.88353 1.91406 1.93666 1.76960 1.90354 1.90069 2.02628 1.92319 1.93113 1.81180 1.90652 1.90120 1.94266 1.97888 1.91872 1.94756 1.87774 1.91349 1.92890 1.88600 1.91010 2.14965 2.08590 2.04758 1.96329 1.88542 1.88716 1.92511 1.92749 1.87242 1.92733 1.93910 1.93609 1.88497 1.89116 1.88343 2.13392 2.02797 2.12130 2.13332 2.06037 2.08947 2.07968 2.09721 2.10630 2.07201 2.10996 2.10121 1.92566 2.13942 2.21807 2.07932 2.09147 2.11239 2.00715 2.12395 2.15205 -0.49742 -2.52824 1.59674 0.62467 2.77114 -1.40298 0.14304 2.19131 -1.98024 0.23735 -1.83644 2.35071 3.05644 0.00691 -1.76323 0.35539 2.43117 1.26663 -2.89794 -0.82216 -0.00684 3.12611 -3.04719 0.08575 -0.00501 3.12867 0.00348 -3.12898 0.00110 -3.13243 0.95638 -1.13228 3.06133 -1.05780 3.13673 1.04715 3.12792 1.03926 -1.05032 0.88340 -2.26971 2.94430 -0.20881 -1.25966 1.87041 -0.51525 1.53354 -2.57560 -2.57500 -0.52621 1.64783 1.49581 -2.73859 -0.56455 1.10681 -1.02213 -3.04324 3.09127 0.96233 -1.05879 -0.98352 -3.11246 1.14961 0.00642 -3.13887 -3.12389 0.01401 -3.14135 0.00772 -0.01062 3.13846 -1.03688 1.05429 -3.13385 1.06939 -3.12262 -1.02758 3.13614 -1.05587 1.03917 3.13086 -0.01078 -0.00725 3.13430 0.00047 -3.13783 3.13446 -0.00385 3.14014 -0.00350 -0.00140 3.13814 -3.13684 0.00682 0.00148 -3.13804 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.000667 0.000155 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.114402e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7587 1.7548 1.4027 1.4362 1.4321 1.4366 1.3587 1.4482 1.3528 1.3214 1.3204 1.364 1.5406 1.5368 1.5284 1.517 1.0997 1.0951 1.0915 1.0869 1.0911 1.4027 1.3984 1.5307 1.0948 1.0962 1.0917 1.0945 1.0925 1.3934 1.3905 1.0815 1.3893 1.0811 1.3895 1.082 1.0781 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 107.2822 108.5899 121.2932 109.4772 128.9786 102.516 102.6712 106.4197 109.4174 112.2658 107.9179 109.6675 110.9625 101.39 109.0653 108.9014 116.0969 110.1892 110.6476 103.8085 109.2371 108.9312 111.3044 113.3791 109.9365 111.5878 107.586 109.6327 110.5172 108.0593 109.4441 123.1667 119.5121 117.318 112.4879 108.0268 108.1262 110.3003 110.437 107.2826 110.4268 111.1015 110.93 108.0008 108.3564 107.9134 122.2659 116.193 121.5408 122.2302 118.0499 119.7185 119.1573 120.1612 120.6815 118.7175 120.8927 120.3895 110.3303 122.5793 127.0883 119.1359 119.8328 121.0312 115.0037 121.691 123.3036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 -28.4985 -144.855 91.488 35.7898 158.773 -80.3842 8.1939 125.5509 -113.4617 13.5999 -105.2182 134.6835 175.1302 0.3961 -101.0363 20.3509 139.2865 72.5732 -166.0396 -47.104 -0.3921 179.1103 -174.602 4.9004 -0.2868 179.2599 0.1998 -179.2746 0.0627 -179.4758 54.8 -64.8704 175.4023 -60.6023 179.7272 60.0 179.2215 59.551 -60.1763 50.6193 -130.0452 168.6995 -11.965 -72.1701 107.1654 -29.5209 87.8674 -147.5697 -147.5364 -30.1482 94.4148 85.7031 -156.9086 -32.3457 63.4104 -58.5679 -174.3703 177.1107 55.1324 -60.6699 -56.3583 -178.3366 65.8611 0.3626 -179.8491 -178.9866 0.8017 -179.982 0.4475 -0.6081 179.8215 -59.4155 60.3986 -179.5637 61.2647 -178.9212 -58.8836 179.6813 -60.5046 59.5331 179.3859 -0.6176 -0.4146 179.5819 0.0275 -179.7855 179.5909 -0.222 179.9183 -0.2006 -0.0782 179.8028 -179.7296 0.3902 0.0844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0436242060 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 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4.258576 5.753622 4.977724 2.178829 1.094451 5.014513 5.840844 5.875239 6.605380 6.603736 6.604518 6.511951 2.587447 4.706704 4.629941 5.824557 6.677210 3.082905 2.527788 1.768643 0.000000 5.580047 9.529729 3.934667 5.716940 5.974031 5.600947 6.455291 5.317005 3.481788 4.748693 6.152209 6.071377 2.175240 1.092542 6.202793 7.062713 7.249690 8.007788 6.461325 8.074743 5.907699 3.774172 4.796157 5.278443 6.223023 7.170583 2.511279 2.518145 1.771073 1.768344 0.000000 4.903878 4.869980 3.808274 2.292840 4.675297 5.866456 6.216687 2.691364 3.867892 3.296558 3.641376 2.132509 5.375080 6.232524 3.368886 1.081548 3.855481 2.143391 4.964423 3.374427 6.617646 3.658903 4.190096 3.256360 4.328080 3.358959 5.792523 5.731708 6.204943 6.167643 7.272796 0.000000 2.788195 2.859591 5.051752 5.831738 6.611903 7.080745 8.750815 4.734961 5.811719 6.559550 5.264416 3.415913 6.890013 6.599924 2.150384 3.855024 1.081075 3.399530 7.729002 2.152084 8.339283 5.299864 7.465734 6.951605 4.797487 5.456446 7.485377 7.629461 6.040103 6.229497 7.597101 4.936539 0.000000 5.622914 2.870907 5.666039 4.705913 6.828966 7.928300 8.587843 4.692673 5.776258 5.573742 5.554256 3.421034 7.246626 7.771333 3.866556 2.156126 3.398370 1.081977 7.314361 2.150014 8.852535 5.196195 6.566316 5.385998 5.900875 5.188900 7.861293 7.575595 7.691984 7.417476 8.848797 2.482165 4.292522 0.000000 6.180343 8.880066 4.001951 2.704332 2.136105 3.238468 2.149982 3.342854 4.367826 3.322886 2.853867 4.620807 5.135482 6.358081 5.774151 4.998961 6.969562 6.333623 1.078069 7.194583 3.154489 5.214568 2.871443 4.009426 3.839548 2.785083 4.635516 5.628981 6.220068 7.008640 7.036291 4.462754 7.867530 6.851810 0.000000 6.489712 11.105597 4.852631 5.536103 3.130978 2.099787 2.154476 5.249842 5.536614 5.523793 4.468378 6.675674 5.303028 5.866324 7.191962 7.733699 8.568601 9.031523 3.137245 9.386590 1.079220 6.593686 4.826921 6.534995 4.609911 5.162593 4.321604 6.057104 5.422273 6.893719 6.039212 7.652865 9.100647 9.867489 4.167317 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 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0.4671184 0.1520271 0.1468115 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.46D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.64D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 7.20207144e-01 2.20225855e-01 -9.72071321e-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 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004173939 0.005489945 -0.013361852 0.010204755 -0.010332661 -0.001782569 -0.005242023 0.003955240 -0.013093442 0.005683082 0.002728410 0.014351285 0.010363472 -0.006240997 0.003339351 -0.002562053 -0.001345095 -0.019263011 -0.008534613 0.009076864 0.009099133 0.012192156 0.000043844 -0.003047264 -0.008363744 -0.005883105 0.003880535 -0.010792912 -0.002119588 0.005289282 0.007715439 0.000382161 -0.003090939 0.000435669 -0.000276406 0.001095667 -0.002858284 0.000961374 0.000878236 -0.000924431 -0.000704506 -0.003417911 0.002326141 -0.001982626 0.003444710 -0.000633086 0.000550959 0.005662176 0.001729047 -0.001985927 -0.004561862 0.001475316 -0.001438001 0.005016461 0.008563432 -0.003323783 0.014460826 -0.004499052 0.004443061 0.000509248 -0.013610453 0.010216888 -0.005825187 0.001581714 0.000063884 -0.000435847 0.000795177 0.001139048 -0.000934119 0.001010812 -0.000639819 0.000550415 -0.001237961 -0.001196974 -0.000511318 -0.000577441 -0.000866687 0.001477307 0.001236876 0.001239925 0.000133094 -0.000823941 -0.001003722 0.001500205 0.002046199 0.001164795 -0.000418578 0.000599828 -0.002298309 0.000230822 -0.002216257 0.000463648 -0.000666161 -0.001569777 0.001360667 0.000300729 0.000145778 -0.000114718 -0.000510107 0.000738888 -0.000761520 0.000535601 0.000174350 -0.001013260 -0.000457566 -0.000398165 0.000246992 -0.000377351 0.019263011 0.005278722 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.91718376137 -1777.91718546153 -0.000001700158 -1777.91718546024 0.000000001293 -1777.91718548270 -0.000000022462 -1777.91718548404 -0.000000001340 -1777.91718548414 -0.000000000105 -1777.91718548411 0.000000000033 -1777.91718548426 -0.000000000144 -1777.91718548409 0.000000000160 -1777.91718548 9 1.772271715231e+03 -8.211069554231e+03 2.647885437057e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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) PT102576.700S 2021-08-17T16:24:52.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.370408 0.409898 0.252125 0.025169 0.152980 -0.031898 -0.139445 -0.642615 0.347493 -0.500688 -0.722657 -0.040454 -0.395222 -0.501248 -0.349283 -0.292291 -0.029136 -0.825046 0.015579 0.577106 -0.070482 0.153434 0.187759 0.169747 0.214756 0.184037 0.167643 0.141524 0.161648 0.135764 0.141593 0.146427 0.164142 0.148523 0.143203 0.129509 -0.00000 -101.57043 -101.56691 -19.15737 -19.15402 -14.40537 -14.33987 -14.30768 -10.31483 -10.26634 -10.26263 -10.24541 -10.24121 -10.23997 -10.23639 -10.21880 -10.21815 -10.21284 -10.20884 -10.20796 -10.18490 -10.16583 -9.48497 -9.48180 -7.24963 -7.24654 -7.23980 -7.23941 -7.23669 -7.23595 -1.12397 -1.08437 -1.02461 -0.92794 -0.91311 -0.89088 -0.85661 -0.84717 -0.82558 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0.22318 0.22697 0.23050 0.23471 0.23700 0.23882 0.24204 0.24401 0.24609 0.25004 0.25574 0.25672 0.25854 0.26317 0.26562 0.27193 0.27498 0.27818 0.28252 0.28562 0.28731 0.28822 0.29002 0.29615 0.29816 0.30276 0.30967 0.31646 0.32039 0.32170 0.32765 0.33024 0.33189 0.34002 0.34952 0.34978 0.36256 0.36959 0.37528 0.38011 0.39804 0.40179 0.40527 0.40966 0.41106 0.42010 0.42384 0.42952 0.43924 0.44224 0.45392 0.45863 0.46243 0.47049 0.47228 0.48083 0.48236 0.49102 0.49952 0.50265 0.51642 0.52528 0.53159 0.53629 0.53970 0.55181 0.55849 0.56783 0.57738 0.58296 0.58582 0.59333 0.59656 0.60029 0.60618 0.61161 0.61437 0.61587 0.62204 0.63580 0.64093 0.64488 0.65214 0.65604 0.66165 0.67203 0.67440 0.67794 0.68284 0.69006 0.69452 0.69526 0.70187 0.71099 0.71703 0.71782 0.72564 0.73217 0.73861 0.74267 0.75066 0.75569 0.76510 0.76831 0.77797 0.78749 0.79668 0.81171 0.81868 0.83306 0.84024 0.84345 0.84529 0.85357 0.85504 0.86516 0.86715 0.88097 0.88379 0.89145 0.90020 0.90335 0.90903 0.91249 0.92465 0.92750 0.93245 0.93912 0.94710 0.95561 0.96195 0.96951 0.97593 0.98477 0.99406 0.99626 1.00341 1.01164 1.02736 1.03466 1.04865 1.05843 1.06422 1.07143 1.08587 1.10308 1.11463 1.12615 1.13792 1.15000 1.16141 1.16878 1.18211 1.19331 1.21056 1.21205 1.22882 1.24125 1.24561 1.25216 1.26919 1.28580 1.29675 1.29879 1.30396 1.31626 1.32516 1.34388 1.34957 1.35945 1.36969 1.39918 1.40049 1.40835 1.43286 1.44067 1.46109 1.47743 1.48421 1.49070 1.49596 1.51806 1.52114 1.53822 1.54435 1.54678 1.55512 1.56118 1.57096 1.58132 1.58649 1.60038 1.60552 1.60862 1.62005 1.62480 1.63919 1.65207 1.66458 1.67103 1.67767 1.67948 1.69932 1.70393 1.71050 1.71713 1.72490 1.73416 1.73810 1.74552 1.75431 1.76560 1.77325 1.79019 1.79352 1.80138 1.81746 1.82323 1.83443 1.84598 1.85901 1.86815 1.87034 1.88093 1.90619 1.91277 1.91875 1.92689 1.94070 1.95197 1.95504 1.97183 1.97641 2.00100 2.01054 2.02564 2.04770 2.04904 2.06482 2.07847 2.09501 2.10091 2.10945 2.12521 2.13850 2.16335 2.17902 2.19871 2.21288 2.22706 2.23261 2.24276 2.26162 2.27330 2.28721 2.30001 2.30554 2.30987 2.31870 2.33154 2.34286 2.35623 2.36657 2.37498 2.39105 2.39713 2.42125 2.44484 2.46045 2.46819 2.47657 2.49298 2.51753 2.52325 2.53540 2.54603 2.55416 2.56186 2.57800 2.58810 2.59190 2.60316 2.60670 2.63372 2.63911 2.64694 2.65895 2.66175 2.67406 2.67690 2.68728 2.69108 2.70591 2.71377 2.72280 2.73109 2.75017 2.76500 2.77328 2.78153 2.78543 2.80570 2.82361 2.82447 2.83365 2.83788 2.85922 2.86094 2.87618 2.88732 2.89760 2.91239 2.92446 2.93309 2.93938 2.95708 2.97129 2.98332 3.02183 3.05292 3.07295 3.07686 3.10008 3.10292 3.12326 3.12963 3.14393 3.16942 3.18048 3.18380 3.21240 3.22915 3.24184 3.24782 3.31437 3.35634 3.40240 3.42483 3.46261 3.51370 3.53045 3.54608 3.57956 3.66741 3.67565 3.68399 3.78009 3.80058 3.80375 3.80618 3.82035 3.82921 3.83296 3.84759 3.88057 3.95874 3.98090 4.01139 4.05870 4.06801 4.10089 4.13119 4.14627 4.18087 4.20714 4.26643 4.29723 4.38301 4.46963 4.65151 4.81278 4.81717 5.10438 5.19728 5.24794 5.42591 5.44245 5.52847 5.55763 5.77685 9.76689 9.83336 23.47104 23.74650 23.82385 23.85451 23.86315 23.88827 23.89610 23.92213 23.95577 23.95951 23.98564 24.01993 24.05410 24.14038 25.82212 25.95973 26.10232 26.34560 26.58454 26.77018 35.48440 35.54810 35.68386 49.97013 49.99554 215.75765 215.83798 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 Cl Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.397875 0.423934 0.221112 -0.031732 0.163694 -0.052429 -0.133083 -0.499548 0.289015 -0.449780 -0.779011 -0.051450 -0.387954 -0.501078 -0.344492 -0.286482 0.020323 -0.876240 -0.029481 0.552551 -0.076247 0.159233 0.186330 0.172505 0.217080 0.184889 0.167862 0.143902 0.164436 0.136116 0.143044 0.151108 0.167012 0.151501 0.152453 0.133031 -0.00000 7.84924169e-01 4.42593873e-01 -1.06596059e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9951 1.1250 -2.7094 3.5478 -157.1393 -133.9788 -134.5759 -9.0838 0.1855 -1.7718 -15.2413 7.9192 7.3221 -9.0838 0.1855 -1.7718 48.9239 9.1513 -18.0863 1.3996 49.7336 22.3089 9.8216 4.8644 -6.6878 11.6223 -7726.3137 -1812.2166 -1320.2108 -230.4473 -165.0842 -40.9095 4.1263 22.0746 19.7440 -1588.6472 -1379.8738 -522.7780 -4.6189 6.9555 -21.5616 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1777.9171855 3.706E-9 8.955E-6 4.8893156,-8.6431801,3.7538645,8.1633177,1.8564071,-4.1569526 C01 [X(C14H15Cl2N3O2)] -0.0142497 -1.2033949 0.7070395 -0.000003802 0.000004651 0.000001651 -0.000000263 -0.000001633 0.000000810 -0.000002182 0.000007877 -0.000006462 0.000014257 -0.000001527 -0.000008514 0.000039475 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-0.000001129 0.000001496 0.000000275 0.000004239 -0.000000509 0.000000178 0.000000225 -0.000000875 0.000001635 0.000002990 -0.000000114 0.000006871 0.000001902 -0.000002653 0.000002399 0.000000611 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5979,-.1281,-2.5077;3.8616,-3.8458,-.3892;-1.4302,.3752,-.2962;-.7022,.4946,1.8509;-.6561,2.9856,.4432;-1.2993,3.5808,-.5951;-2.1162,4.3287,1.3806;-.2768,.5429,.4843;-2.3557,-.4086,.473;-2.0847,.1056,1.8866;.3201,1.9389,.2228;.765,-.5573,.2277;-3.7579,-.1851,-.0611;-3.9181,-.667,-1.5051;1.2012,-.9168,-1.056;1.3293,-1.2378,1.3112;2.1459,-1.9225,-1.2499;2.2764,-2.2421,1.1443;-1.1638,3.4437,1.6105;2.6735,-2.5778,-.1443;-2.1583,4.3759,.018;-2.0754,-1.4691,.3947;-2.7002,.9817,2.1161;-2.2186,-.6555,2.6574;.6624,2.0203,-.8055;1.1652,2.0775,.899;-3.9807,.8845,.0093;-4.4611,-.7083,.5974;-3.2217,-.1418,-2.1616;-3.7168,-1.7396,-1.5871;-4.9335,-.4871,-1.8662;1.0037,-.968,2.3067;2.4613,-2.1862,-2.2498;2.6965,-2.757,1.9981;-.8145,3.099,2.5704;-2.8315,5.0151,-.5323; Gaussian 16 GINC-BELVIS4 PAULAPLA Optimization etaconazole_RS CONF91 gas EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5979,-.1281,-2.5077;3.8616,-3.8458,-.3892;-1.4302,.3752,-.2962;-.7022,.4946,1.8509;-.6561,2.9856,.4432;-1.2993,3.5808,-.5951;-2.1162,4.3287,1.3806;-.2768,.5429,.4843;-2.3557,-.4086,.473;-2.0847,.1056,1.8866;.3201,1.9389,.2228;.765,-.5573,.2277;-3.7579,-.1851,-.0611;-3.9181,-.667,-1.5051;1.2012,-.9168,-1.056;1.3293,-1.2378,1.3112;2.1459,-1.9225,-1.2499;2.2764,-2.2421,1.1443;-1.1638,3.4437,1.6105;2.6735,-2.5778,-.1443;-2.1583,4.3759,.018;-2.0754,-1.4691,.3947;-2.7002,.9817,2.1161;-2.2186,-.6555,2.6574;.6624,2.0203,-.8055;1.1652,2.0775,.899;-3.9807,.8845,.0093;-4.4611,-.7083,.5974;-3.2217,-.1418,-2.1616;-3.7168,-1.7396,-1.5871;-4.9335,-.4871,-1.8662;1.0037,-.968,2.3067;2.4613,-2.1862,-2.2498;2.6965,-2.757,1.9981;-.8145,3.099,2.5704;-2.8315,5.0151,-.5323; Optimization etaconazole_RS CONF91 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/gas/CONF91/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7587 1.7548 1.4027 1.4362 1.4321 1.4366 1.3587 1.4482 1.3528 1.3214 1.3204 1.364 1.5406 1.5368 1.5284 1.517 1.0997 1.0951 1.0915 1.0869 1.0911 1.4027 1.3984 1.5307 1.0948 1.0962 1.0917 1.0945 1.0925 1.3934 1.3905 1.0815 1.3893 1.0811 1.3895 1.082 1.0781 1.0792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 107.2822 108.5899 121.2932 109.4772 128.9786 102.516 102.6712 106.4197 109.4174 112.2658 107.9179 109.6675 110.9625 101.39 109.0653 108.9014 116.0969 110.1892 110.6476 103.8085 109.2371 108.9312 111.3044 113.3791 109.9365 111.5878 107.586 109.6327 110.5172 108.0593 109.4441 123.1667 119.5121 117.318 112.4879 108.0268 108.1262 110.3003 110.437 107.2826 110.4268 111.1015 110.93 108.0008 108.3564 107.9134 122.2659 116.193 121.5408 122.2302 118.0499 119.7185 119.1573 120.1612 120.6815 118.7175 120.8927 120.3895 110.3303 122.5793 127.0883 119.1359 119.8328 121.0312 115.0037 121.691 123.3036 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 -28.4985 -144.855 91.488 35.7898 158.773 -80.3842 8.1939 125.5509 -113.4617 13.5999 -105.2182 134.6835 175.1302 0.3961 -101.0363 20.3509 139.2865 72.5732 -166.0396 -47.104 -0.3921 179.1103 -174.602 4.9004 -0.2868 179.2599 0.1998 -179.2746 0.0627 -179.4758 54.8 -64.8704 175.4023 -60.6023 179.7272 60.0 179.2215 59.551 -60.1763 50.6193 -130.0452 168.6995 -11.965 -72.1701 107.1654 -29.5209 87.8674 -147.5697 -147.5364 -30.1482 94.4148 85.7031 -156.9086 -32.3457 63.4104 -58.5679 -174.3703 177.1107 55.1324 -60.6699 -56.3583 -178.3366 65.8611 0.3626 -179.8491 -178.9866 0.8017 -179.982 0.4475 -0.6081 179.8215 -59.4155 60.3986 -179.5637 61.2647 -178.9212 -58.8836 179.6813 -60.5046 59.5331 179.3859 -0.6176 -0.4146 179.5819 0.0275 -179.7855 179.5909 -0.222 179.9183 -0.2006 -0.0782 179.8028 -179.7296 0.3902 0.0844 -179.7959 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00114 0.00247 0.00330 0.00343 0.00426 0.00696 0.00730 0.00830 0.01275 0.01748 0.01786 0.02124 0.02306 0.02402 0.02507 0.02712 0.03039 0.03395 0.03669 0.03712 0.03746 0.03837 0.04230 0.04454 0.04564 0.04645 0.04811 0.05003 0.05140 0.05767 0.05893 0.07026 0.07253 0.07362 0.08331 0.08738 0.09215 0.09840 0.10696 0.10737 0.10778 0.11295 0.11505 0.11573 0.11737 0.12231 0.12267 0.13375 0.14213 0.15232 0.15983 0.16129 0.16188 0.17624 0.18349 0.19228 0.20017 0.20664 0.21002 0.21508 0.22324 0.23257 0.24130 0.24209 0.24941 0.25635 0.25858 0.26177 0.28550 0.28852 0.29596 0.29950 0.30872 0.32055 0.32579 0.32759 0.33065 0.33291 0.33594 0.33813 0.33980 0.34152 0.34367 0.34662 0.35213 0.36053 0.36277 0.36429 0.36630 0.36954 0.37233 0.38092 0.38917 0.41279 0.42659 0.45144 0.45819 0.46305 0.50260 0.50961 0.52525 0.60145 Angle between quadratic step and forces= 73.66 degrees. 1 2 0.00031322 0.00000006 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.32353 3.31614 2.65077 2.71410 2.70620 2.71482 2.56755 2.73667 2.55644 2.49706 2.49514 2.57759 2.91127 2.90404 2.88834 2.86673 2.07817 2.06936 2.06265 2.05393 2.06195 2.65070 2.64255 2.89268 2.06879 2.07158 2.06301 2.06821 2.06461 2.63322 2.62757 2.04383 2.62530 2.04294 2.62582 2.04464 2.03726 2.03943 1.87243 1.89525 2.11697 1.91074 2.25110 1.78924 1.79195 1.85737 1.90969 1.95941 1.88352 1.91406 1.93666 1.76959 1.90355 1.90069 2.02627 1.92316 1.93117 1.81180 1.90655 1.90121 1.94263 1.97884 1.91875 1.94757 1.87773 1.91345 1.92889 1.88599 1.91016 2.14966 2.08588 2.04759 1.96328 1.88542 1.88716 1.92510 1.92749 1.87243 1.92731 1.93909 1.93609 1.88497 1.89118 1.88344 2.13394 2.02795 2.12129 2.13332 2.06036 2.08948 2.07969 2.09721 2.10629 2.07201 2.10998 2.10119 1.92563 2.13941 2.21811 2.07931 2.09148 2.11239 2.00719 2.12391 2.15205 -0.49739 -2.52820 1.59677 0.62465 2.77111 -1.40297 0.14301 2.19128 -1.98028 0.23736 -1.83640 2.35067 3.05660 0.00691 -1.76342 0.35519 2.43101 1.26664 -2.89794 -0.82212 -0.00684 3.12606 -3.04738 0.08553 -0.00500 3.12868 0.00349 -3.12893 0.00109 -3.13244 0.95644 -1.13220 3.06135 -1.05771 3.13683 1.04720 3.12800 1.03936 -1.05027 0.88347 -2.26972 2.94436 -0.20883 -1.25961 1.87039 -0.51524 1.53358 -2.57558 -2.57500 -0.52618 1.64785 1.49580 -2.73857 -0.56454 1.10672 -1.02220 -3.04334 3.09116 0.96224 -1.05889 -0.98364 -3.11256 1.14949 0.00633 -3.13896 -3.12390 0.01399 -3.14128 0.00781 -0.01061 3.13848 -1.03700 1.05415 -3.13398 1.06927 -3.12276 -1.02771 3.13603 -1.05600 1.03905 3.13087 -0.01078 -0.00724 3.13430 0.00048 -3.13785 3.13445 -0.00388 3.14017 -0.00350 -0.00137 3.13815 -3.13687 0.00681 0.00147 -3.13803 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 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0.00021 0.00019 -0.00007 -0.00004 -0.00005 0.00019 0.00019 0.00026 -0.00048 0.00005 0.00059 0.00063 0.00057 -0.00006 -0.00002 -0.00009 -0.00005 0.00006 0.00055 0.00066 -0.00003 -0.00004 0.00002 -0.00009 0.00001 0.00002 -0.00013 -0.00018 -0.00010 -0.00016 -0.00021 -0.00013 -0.00016 -0.00022 -0.00013 -0.00010 -0.00004 -0.00012 -0.00005 -0.00008 -0.00001 -0.00023 -0.00026 -0.00024 -0.00022 -0.00025 -0.00024 -0.00022 -0.00025 -0.00024 0.00018 0.00017 0.00020 0.00017 0.00015 0.00018 0.00018 0.00017 0.00020 0.00012 0.00010 0.00006 0.00003 -0.00006 -0.00007 0.00000 -0.00001 0.00024 0.00027 0.00026 0.00024 0.00027 0.00027 0.00023 0.00026 0.00026 -0.00006 -0.00003 -0.00003 -0.00001 -0.00004 -0.00001 -0.00003 0.00000 -0.00003 -0.00000 -0.00005 -0.00003 0.00006 0.00004 0.00003 0.00001 3.32353 3.31613 2.65079 2.71412 2.70616 2.71487 2.56766 2.73663 2.55643 2.49701 2.49514 2.57765 2.91126 2.90404 2.88828 2.86672 2.07819 2.06938 2.06265 2.05395 2.06197 2.65071 2.64255 2.89265 2.06880 2.07159 2.06303 2.06822 2.06462 2.63324 2.62759 2.04384 2.62533 2.04294 2.62584 2.04464 2.03726 2.03944 1.87237 1.89523 2.11689 1.91069 2.25118 1.78926 1.79194 1.85738 1.90970 1.95939 1.88357 1.91405 1.93664 1.76956 1.90355 1.90070 2.02631 1.92317 1.93114 1.81177 1.90653 1.90121 1.94265 1.97892 1.91871 1.94757 1.87777 1.91347 1.92890 1.88600 1.91008 2.14965 2.08588 2.04759 1.96328 1.88543 1.88716 1.92512 1.92751 1.87241 1.92733 1.93911 1.93609 1.88497 1.89114 1.88343 2.13392 2.02799 2.12127 2.13332 2.06038 2.08946 2.07970 2.09719 2.10629 2.07202 2.10995 2.10121 1.92567 2.13945 2.21803 2.07933 2.09149 2.11237 2.00719 2.12395 2.15202 -0.49746 -2.52832 1.59668 0.62483 2.77132 -1.40278 0.14294 2.19123 -1.98033 0.23755 -1.83621 2.35093 3.05612 0.00696 -1.76283 0.35582 2.43157 1.26658 -2.89796 -0.82221 -0.00689 3.12613 -3.04683 0.08618 -0.00504 3.12863 0.00351 -3.12902 0.00110 -3.13243 0.95631 -1.13239 3.06125 -1.05787 3.13662 1.04707 3.12784 1.03914 -1.05041 0.88337 -2.26975 2.94425 -0.20888 -1.25969 1.87038 -0.51546 1.53332 -2.57582 -2.57522 -0.52644 1.64761 1.49558 -2.73882 -0.56478 1.10690 -1.02204 -3.04314 3.09133 0.96240 -1.05871 -0.98346 -3.11239 1.14969 0.00645 -3.13886 -3.12385 0.01403 -3.14134 0.00774 -0.01061 3.13847 -1.03676 1.05442 -3.13372 1.06952 -3.12249 -1.02744 3.13626 -1.05574 1.03931 3.13082 -0.01081 -0.00727 3.13428 0.00044 -3.13786 3.13443 -0.00387 3.14014 -0.00351 -0.00142 3.13813 -3.13681 0.00685 0.00151 -3.13802 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.001589 0.000313 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.872657e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7587 1.7548 1.4027 1.4362 1.4321 1.4366 1.3587 1.4482 1.3528 1.3214 1.3204 1.364 1.5406 1.5368 1.5284 1.517 1.0997 1.0951 1.0915 1.0869 1.0911 1.4027 1.3984 1.5307 1.0948 1.0962 1.0917 1.0945 1.0925 1.3934 1.3905 1.0815 1.3893 1.0811 1.3895 1.082 1.0781 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 107.2822 108.5899 121.2932 109.4772 128.9786 102.516 102.6712 106.4197 109.4174 112.2658 107.9179 109.6675 110.9625 101.39 109.0653 108.9014 116.0969 110.1892 110.6476 103.8085 109.2371 108.9312 111.3044 113.3791 109.9365 111.5878 107.586 109.6327 110.5172 108.0593 109.4441 123.1667 119.5121 117.318 112.4879 108.0268 108.1262 110.3003 110.437 107.2826 110.4268 111.1015 110.93 108.0008 108.3564 107.9134 122.2659 116.193 121.5408 122.2302 118.0499 119.7185 119.1573 120.1612 120.6815 118.7175 120.8927 120.3895 110.3303 122.5793 127.0883 119.1359 119.8328 121.0312 115.0037 121.691 123.3036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 -28.4985 -144.855 91.488 35.7898 158.773 -80.3842 8.1939 125.5509 -113.4617 13.5999 -105.2182 134.6835 175.1302 0.3961 -101.0363 20.3509 139.2865 72.5732 -166.0396 -47.104 -0.3921 179.1103 -174.602 4.9004 -0.2868 179.2599 0.1998 -179.2746 0.0627 -179.4758 54.8 -64.8704 175.4023 -60.6023 179.7272 60.0 179.2215 59.551 -60.1763 50.6193 -130.0452 168.6995 -11.965 -72.1701 107.1654 -29.5209 87.8674 -147.5697 -147.5364 -30.1482 94.4148 85.7031 -156.9086 -32.3457 63.4104 -58.5679 -174.3703 177.1107 55.1324 -60.6699 -56.3583 -178.3366 65.8611 0.3626 -179.8491 -178.9866 0.8017 -179.982 0.4475 -0.6081 179.8215 -59.4155 60.3986 -179.5637 61.2647 -178.9212 -58.8836 179.6813 -60.5046 59.5331 179.3859 -0.6176 -0.4146 179.5819 0.0275 -179.7855 179.5909 -0.222 179.9183 -0.2006 -0.0782 179.8028 -179.7296 0.3902 0.0844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 589 A 568 A 568 910 589 85 85 2013.0386286432 36 36 36 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 -0.0434121840 0.000000 5.381531 0.000000 3.042547 6.769678 0.000000 4.590763 6.684694 2.270260 0.000000 4.469425 8.232283 2.821339 2.861595 0.000000 4.584015 9.046044 3.222083 3.982924 1.358687 0.000000 6.507605 10.280541 4.348858 4.113555 2.194228 2.264996 0.000000 3.188647 6.095071 1.402727 1.432057 2.472311 3.382188 4.303419 0.000000 4.205607 7.156269 1.436241 2.334138 3.796097 4.262878 4.829471 2.286361 0.000000 5.153756 7.493419 2.294774 1.436620 3.524041 4.341973 4.253488 2.329460 1.528446 0.000000 3.435894 6.810209 2.403718 2.404505 1.448184 2.446897 3.603845 1.540575 3.568384 3.451438 0.000000 2.773922 4.558911 2.441888 2.427705 3.823385 4.697022 5.788274 1.536753 3.133816 3.363349 2.535537 0.000000 4.996221 8.459606 2.405719 3.668008 4.464130 4.528944 5.014763 3.597970 1.517007 2.584062 4.606709 4.547313 0.000000 4.657308 8.477875 2.955959 4.791006 5.270529 5.072484 6.044138 4.322170 2.533943 3.932178 5.266807 4.994618 1.530741 0.000000 1.758734 4.012710 3.028278 3.750321 4.574474 5.166483 6.667662 2.586057 3.904790 4.527858 3.250613 1.402689 5.110511 5.145019 0.000000 4.043551 4.013142 3.577778 2.723894 4.746834 5.810519 6.546989 2.536583 3.869038 3.713690 3.506320 1.398377 5.373167 5.982743 2.392355 0.000000 2.682960 2.717235 4.356319 4.854785 5.899804 6.525670 8.010221 3.867204 5.052195 5.643505 4.518056 2.440103 6.267911 6.197918 1.393441 2.773956 0.000000 4.541235 2.726946 4.760653 4.106180 6.034859 7.050973 7.907372 3.835403 5.026751 5.008175 4.707047 2.441878 6.488166 6.918961 2.784581 1.390451 2.418897 0.000000 5.728937 9.076856 3.622394 2.994636 1.352808 2.214011 1.320371 3.235648 4.189828 3.473772 2.528243 4.651891 4.763510 5.847304 5.631771 5.312366 6.923287 6.661809 0.000000 3.986790 1.754825 5.057999 4.981523 6.510204 7.342614 8.542067 4.340275 5.511701 5.827999 5.106212 2.804120 6.862524 6.996585 2.399586 2.391825 1.389251 1.389526 7.352680 0.000000 5.853388 10.198088 4.078502 4.532536 2.090512 1.321385 1.364004 4.295258 4.810168 4.661823 3.481884 5.738127 4.833983 5.554101 6.360181 6.734185 7.733299 8.045629 2.096187 8.469129 0.000000 4.167601 6.442902 2.072554 2.803977 4.675641 5.204195 5.881260 2.700276 1.099721 2.169271 4.169259 2.987815 2.165003 2.765541 3.625688 3.533519 4.552989 4.483011 5.142462 4.906269 5.857756 0.000000 5.786961 8.522853 2.792874 2.073569 3.315482 4.008505 3.476276 2.954384 2.179798 1.095059 3.690947 4.235831 2.686998 4.161070 5.374719 4.670283 6.576444 6.008671 2.945733 6.830546 4.026887 3.059482 0.000000 5.906755 7.511902 3.226196 2.067060 4.538945 5.419444 5.146240 3.151109 2.202623 1.091507 4.370747 3.849019 3.159268 4.496141 5.055009 3.839176 5.993464 5.001184 4.360276 5.956291 5.682016 2.408861 1.790436 0.000000 2.741740 6.694714 2.710065 3.353578 2.056627 2.515471 4.222430 2.174502 4.079623 4.296578 1.086894 2.778906 4.995674 5.356534 2.996565 3.942152 4.236048 4.957261 3.346376 5.062029 3.766091 4.594825 4.574043 5.239522 0.000000 4.097782 6.634357 3.325972 2.626585 2.085583 3.250540 4.008509 2.146197 4.331162 3.927578 1.091137 2.748257 5.502506 6.257180 3.576157 3.344816 4.645354 4.466901 2.792322 5.003473 4.135763 4.830574 4.198063 4.691665 1.778059 0.000000 5.322075 9.167096 2.618753 3.780407 3.956763 3.850368 4.149655 3.749828 2.127837 2.779485 4.433325 4.964648 1.094758 2.168978 5.588471 5.864733 6.855660 7.086200 4.128939 7.502580 3.938454 3.052548 2.467261 3.533975 4.848971 5.356785 0.000000 5.964163 8.948964 3.340478 4.140870 5.305287 5.460264 5.610977 4.368794 2.130207 2.823380 5.477887 5.241252 1.096231 2.171812 5.902360 5.858196 6.966976 6.931430 5.397852 7.412601 5.611335 2.512234 2.874551 3.045537 5.971854 6.285396 1.764450 0.000000 3.835295 8.187413 2.637503 4.780396 4.811245 4.472941 5.809901 4.017714 2.786050 4.212088 4.749646 4.666346 2.168282 1.091700 4.624312 5.828634 5.728279 6.750428 5.596354 6.690007 5.127522 3.100016 4.453372 4.949033 4.647564 5.791134 2.518365 3.077097 0.000000 4.696942 7.956318 3.371627 5.089115 5.984832 5.927500 6.942230 4.618942 2.805058 4.258576 5.753622 4.977724 2.178829 1.094451 5.014513 5.840844 5.875239 6.605380 6.603736 6.604518 6.511951 2.587447 4.706704 4.629941 5.824557 6.677210 3.082905 2.527788 1.768643 0.000000 5.580047 9.529729 3.934667 5.716940 5.974031 5.600947 6.455291 5.317005 3.481788 4.748693 6.152209 6.071377 2.175240 1.092542 6.202793 7.062713 7.249690 8.007788 6.461325 8.074743 5.907699 3.774172 4.796157 5.278443 6.223023 7.170583 2.511279 2.518145 1.771073 1.768344 0.000000 4.903878 4.869980 3.808274 2.292840 4.675297 5.866456 6.216687 2.691364 3.867892 3.296558 3.641376 2.132509 5.375080 6.232524 3.368886 1.081548 3.855481 2.143391 4.964423 3.374427 6.617646 3.658903 4.190096 3.256360 4.328080 3.358959 5.792523 5.731708 6.204943 6.167643 7.272796 0.000000 2.788195 2.859591 5.051752 5.831738 6.611903 7.080745 8.750815 4.734961 5.811719 6.559550 5.264416 3.415913 6.890013 6.599924 2.150384 3.855024 1.081075 3.399530 7.729002 2.152084 8.339283 5.299864 7.465734 6.951605 4.797487 5.456446 7.485377 7.629461 6.040103 6.229497 7.597101 4.936539 0.000000 5.622914 2.870907 5.666039 4.705913 6.828966 7.928300 8.587843 4.692673 5.776258 5.573742 5.554256 3.421034 7.246626 7.771333 3.866556 2.156126 3.398370 1.081977 7.314361 2.150014 8.852535 5.196195 6.566316 5.385998 5.900875 5.188900 7.861293 7.575595 7.691984 7.417476 8.848797 2.482165 4.292522 0.000000 6.180343 8.880066 4.001951 2.704332 2.136105 3.238468 2.149982 3.342854 4.367826 3.322886 2.853867 4.620807 5.135482 6.358081 5.774151 4.998961 6.969562 6.333623 1.078069 7.194583 3.154489 5.214568 2.871443 4.009426 3.839548 2.785083 4.635516 5.628981 6.220068 7.008640 7.036291 4.462754 7.867530 6.851810 0.000000 6.489712 11.105597 4.852631 5.536103 3.130978 2.099787 2.154476 5.249842 5.536614 5.523793 4.468378 6.675674 5.303028 5.866324 7.191962 7.733699 8.568601 9.031523 3.137245 9.386590 1.079220 6.593686 4.826921 6.534995 4.609911 5.162593 4.321604 6.057104 5.422273 6.893719 6.039212 7.652865 9.100647 9.867489 4.167317 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9479,.5959,2.348;5.6137,-.3419,-.1643;-1.0449,.8583,.0639;-.8896,-.5695,-1.6943;-2.5096,-1.5194,.4648;-3.2569,-1.0092,1.4784;-4.5828,-1.6521,-.2417;-.4789,-.3605,-.3384;-1.188,1.6709,-1.1116;-1.5438,.6204,-2.1633;-1.0624,-1.5026,.515;1.0557,-.344,-.2595;-2.2356,2.7371,-.8524;-1.8251,3.7025,.2623;1.7611,.0657,.8816;1.8067,-.766,-1.3611;3.1542,.07,.9149;3.1971,-.7748,-1.3513;-3.3216,-1.8911,-.5513;3.8594,-.3496,-.2061;-4.4873,-1.1145,1.0082;-.2171,2.1305,-1.3475;-2.6243,.4466,-2.2024;-1.1693,.8611,-3.1599;-.7712,-1.3875,1.5558;-.6713,-2.4459,.1306;-3.1733,2.2349,-.5937;-2.4057,3.2827,-1.7879;-1.6612,3.1598,1.1952;-.8982,4.2263,.0084;-2.5997,4.4539,.4329;1.2747,-1.0873,-2.2463;3.6752,.3966,1.804;3.7567,-1.1026,-2.2174;-2.9462,-2.3113,-1.4704;-5.3436,-.8011,1.5854; 0.4671184 0.1520271 0.1468115 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.46D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.64D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.91718548429 -1777.91718548 1 1.772271715323e+03 -8.211069555703e+03 2.647885438436e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11121 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 108 IRICut= 270 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 79.93% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 2.52D+02 6.04D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 5.39D+01 8.36D-01. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 5.21D-01 6.50D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 3.19D-03 4.79D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 8.69D-06 2.46D-04. 101 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.81D-08 1.19D-05. 44 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.71D-11 3.36D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 3.81D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 688 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.468 -6.822 162.508 -5.556 16.871 194.444 375.900 -9.088 237.823 -7.524 40.929 331.328 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT69987.800S 2021-08-17T17:19:55.000 -101.57043 -101.56691 -19.15737 -19.15402 -14.40537 -14.33987 -14.30768 -10.31483 -10.26634 -10.26263 -10.24541 -10.24121 -10.23997 -10.23639 -10.21880 -10.21815 -10.21284 -10.20884 -10.20796 -10.18490 -10.16583 -9.48497 -9.48180 -7.24963 -7.24654 -7.23980 -7.23941 -7.23669 -7.23595 -1.12397 -1.08437 -1.02461 -0.92794 -0.91311 -0.89088 -0.85661 -0.84717 -0.82558 -0.78462 -0.76906 -0.75046 -0.73072 -0.66756 -0.66080 -0.63736 -0.63264 -0.61844 -0.60430 -0.59888 -0.55906 -0.54947 -0.53248 -0.51800 -0.51271 -0.49404 -0.48459 -0.47524 -0.46751 -0.45871 -0.45224 -0.44943 -0.43770 -0.43447 -0.42554 -0.42167 -0.41996 -0.41472 -0.40413 -0.39444 -0.37820 -0.37093 -0.36694 -0.35421 -0.34830 -0.33935 -0.33530 -0.33335 -0.32644 -0.30471 -0.29767 -0.29031 -0.28284 -0.27994 -0.27277 -0.26659 -0.05063 -0.04887 -0.01616 -0.01234 -0.00639 0.00281 0.00819 0.01069 0.01673 0.02113 0.02309 0.02805 0.03178 0.03302 0.04221 0.04676 0.05107 0.05258 0.05522 0.05898 0.05980 0.06354 0.07239 0.07442 0.07635 0.08210 0.08463 0.08807 0.09051 0.09327 0.09579 0.10158 0.10303 0.10601 0.10733 0.11355 0.11715 0.11969 0.12160 0.12572 0.12907 0.13403 0.13699 0.14153 0.14513 0.14696 0.15217 0.15409 0.15773 0.16213 0.16513 0.16733 0.16876 0.17186 0.17645 0.17978 0.18136 0.18520 0.18801 0.18914 0.19500 0.19702 0.19726 0.20066 0.20279 0.20883 0.21067 0.21154 0.21617 0.21883 0.21968 0.22318 0.22697 0.23050 0.23471 0.23700 0.23882 0.24204 0.24401 0.24609 0.25004 0.25574 0.25672 0.25854 0.26317 0.26562 0.27193 0.27498 0.27818 0.28252 0.28562 0.28731 0.28822 0.29002 0.29615 0.29816 0.30276 0.30967 0.31646 0.32039 0.32170 0.32765 0.33024 0.33189 0.34002 0.34952 0.34978 0.36256 0.36959 0.37528 0.38011 0.39804 0.40179 0.40527 0.40966 0.41106 0.42010 0.42384 0.42952 0.43924 0.44224 0.45392 0.45863 0.46243 0.47049 0.47228 0.48083 0.48236 0.49102 0.49952 0.50265 0.51642 0.52528 0.53159 0.53629 0.53970 0.55181 0.55849 0.56783 0.57738 0.58296 0.58582 0.59333 0.59656 0.60029 0.60618 0.61161 0.61437 0.61587 0.62204 0.63580 0.64093 0.64488 0.65214 0.65604 0.66165 0.67203 0.67440 0.67794 0.68284 0.69006 0.69452 0.69526 0.70187 0.71099 0.71703 0.71782 0.72564 0.73217 0.73861 0.74267 0.75066 0.75569 0.76510 0.76831 0.77797 0.78749 0.79668 0.81171 0.81868 0.83306 0.84024 0.84345 0.84529 0.85357 0.85504 0.86516 0.86715 0.88097 0.88379 0.89145 0.90020 0.90335 0.90903 0.91249 0.92465 0.92750 0.93245 0.93912 0.94710 0.95561 0.96195 0.96951 0.97593 0.98477 0.99406 0.99626 1.00341 1.01164 1.02736 1.03466 1.04865 1.05843 1.06422 1.07143 1.08587 1.10308 1.11463 1.12615 1.13792 1.15000 1.16141 1.16878 1.18211 1.19331 1.21056 1.21205 1.22882 1.24125 1.24561 1.25216 1.26919 1.28580 1.29675 1.29879 1.30396 1.31626 1.32516 1.34388 1.34957 1.35945 1.36969 1.39918 1.40049 1.40835 1.43286 1.44067 1.46109 1.47743 1.48421 1.49070 1.49596 1.51806 1.52114 1.53822 1.54435 1.54678 1.55512 1.56118 1.57096 1.58132 1.58649 1.60038 1.60552 1.60862 1.62005 1.62480 1.63919 1.65207 1.66458 1.67103 1.67767 1.67948 1.69932 1.70393 1.71050 1.71713 1.72490 1.73416 1.73810 1.74552 1.75431 1.76560 1.77325 1.79019 1.79352 1.80138 1.81746 1.82323 1.83443 1.84598 1.85901 1.86815 1.87034 1.88093 1.90619 1.91277 1.91875 1.92689 1.94070 1.95197 1.95504 1.97183 1.97641 2.00100 2.01054 2.02564 2.04770 2.04904 2.06482 2.07847 2.09501 2.10091 2.10945 2.12521 2.13850 2.16335 2.17902 2.19871 2.21288 2.22706 2.23261 2.24276 2.26162 2.27330 2.28721 2.30001 2.30554 2.30987 2.31870 2.33154 2.34286 2.35623 2.36657 2.37498 2.39105 2.39713 2.42125 2.44484 2.46045 2.46819 2.47657 2.49298 2.51753 2.52325 2.53540 2.54603 2.55416 2.56186 2.57800 2.58810 2.59190 2.60316 2.60670 2.63372 2.63911 2.64694 2.65895 2.66175 2.67406 2.67690 2.68728 2.69108 2.70591 2.71377 2.72280 2.73109 2.75017 2.76500 2.77328 2.78153 2.78543 2.80570 2.82361 2.82447 2.83365 2.83788 2.85922 2.86094 2.87618 2.88732 2.89760 2.91239 2.92446 2.93309 2.93938 2.95708 2.97129 2.98332 3.02183 3.05292 3.07295 3.07686 3.10008 3.10292 3.12326 3.12963 3.14393 3.16942 3.18048 3.18380 3.21240 3.22915 3.24184 3.24782 3.31437 3.35634 3.40240 3.42483 3.46261 3.51370 3.53045 3.54608 3.57956 3.66741 3.67565 3.68399 3.78009 3.80058 3.80375 3.80618 3.82035 3.82921 3.83296 3.84759 3.88057 3.95874 3.98090 4.01139 4.05870 4.06801 4.10089 4.13119 4.14627 4.18087 4.20714 4.26643 4.29723 4.38301 4.46963 4.65151 4.81278 4.81717 5.10438 5.19728 5.24794 5.42591 5.44245 5.52847 5.55763 5.77685 9.76689 9.83336 23.47104 23.74650 23.82385 23.85451 23.86315 23.88827 23.89610 23.92213 23.95577 23.95951 23.98564 24.01993 24.05410 24.14038 25.82212 25.95973 26.10232 26.34560 26.58454 26.77018 35.48440 35.54810 35.68386 49.97013 49.99554 215.75765 215.83798 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 Cl Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.397875 0.423934 0.221112 -0.031732 0.163694 -0.052429 -0.133083 -0.499548 0.289015 -0.449780 -0.779011 -0.051450 -0.387954 -0.501078 -0.344492 -0.286482 0.020323 -0.876240 -0.029481 0.552550 -0.076247 0.159233 0.186330 0.172505 0.217080 0.184889 0.167862 0.143902 0.164436 0.136116 0.143044 0.151108 0.167012 0.151501 0.152453 0.133031 -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 Cl Cl O O N N N C C C C C C C C C C C C C C 0.397875 0.423934 0.221112 -0.031732 0.163694 -0.052429 -0.133083 -0.499548 0.448247 -0.090945 -0.377042 -0.051450 -0.076189 -0.057482 -0.344492 -0.135374 0.187335 -0.724739 0.122972 0.552550 0.056785 -0.00000 7.84923537e-01 4.42593685e-01 -1.06596020e+00 2.77467753e+02 -6.82167454e+00 1.62508113e+02 -5.55622093e+00 1.68710708e+01 1.94443954e+02 -5.2813 -1.9678 -0.0007 0.0010 0.0012 3.9142 23.6394 32.8314 34.3776 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6159 32.8284 34.3717 51.3737 66.8511 78.3033 99.8395 112.2254 146.4706 168.1533 172.2957 190.6779 203.9354 244.4738 253.0399 285.9994 300.7347 332.2755 365.1149 379.3599 403.5222 417.0782 452.0062 464.2921 514.0768 538.7130 578.2679 623.6142 651.3704 677.7630 684.3046 693.6585 724.9083 752.7794 788.1675 805.8690 823.9425 846.9364 859.5780 878.9390 888.7696 896.6595 904.9059 967.5499 973.3416 982.6189 989.0495 1003.7021 1014.3076 1027.2275 1046.6323 1064.8181 1081.0916 1108.0899 1121.5960 1140.9881 1158.1620 1163.6256 1170.3526 1198.4050 1215.4054 1221.5665 1230.0185 1238.3876 1285.7696 1305.1849 1306.4457 1308.0889 1322.1148 1347.6474 1371.0663 1382.5565 1390.0960 1394.6064 1407.1298 1419.7055 1428.6290 1451.5630 1476.8785 1479.5541 1493.1933 1500.5080 1509.3377 1518.0586 1539.7549 1590.1710 1620.9581 2980.1467 3019.5885 3026.3679 3027.6062 3060.3279 3082.9465 3090.0524 3092.8647 3110.1484 3163.1394 3198.1473 3212.3242 3214.1174 3246.0134 3260.5925 6.0794 6.7011 4.8533 5.0822 4.3217 3.2306 7.3263 2.8807 3.8455 5.7803 5.3741 3.2156 6.9799 1.7862 4.0026 4.5645 7.3877 7.1552 5.1825 2.0520 9.9134 3.1801 3.1543 3.9080 7.6873 4.4303 4.2690 3.2044 4.0510 5.9294 4.5261 3.7060 5.3512 5.2314 1.6725 4.7733 3.3287 1.5210 1.4517 2.1822 1.4215 1.4087 2.7459 3.4123 3.6186 2.5161 1.4596 1.8575 3.8512 4.4564 5.4410 3.0025 3.5786 2.3288 3.1338 2.1730 2.0170 1.9702 1.7376 2.7178 1.6836 2.2342 2.2407 1.4985 1.4341 3.0821 2.2104 1.8389 1.3245 2.0293 1.3826 1.3122 2.0799 1.9842 2.8248 1.2449 1.6281 2.2922 1.3775 1.0787 2.4762 1.0441 1.0563 1.0927 4.0818 7.5693 6.2759 1.0838 1.0607 1.0390 1.0621 1.0999 1.0653 1.1009 1.1044 1.1022 1.1006 1.0890 1.0936 1.0933 1.0971 1.0997 0.0020 0.0043 0.0034 0.0079 0.0114 0.0117 0.0430 0.0214 0.0486 0.0963 0.0940 0.0689 0.1710 0.0629 0.1510 0.2200 0.3937 0.4654 0.4071 0.1740 0.9511 0.3259 0.3797 0.4964 1.1970 0.7575 0.8411 0.7342 1.0127 1.6048 1.2488 1.0506 1.6568 1.7466 0.6122 1.8264 1.3314 0.6428 0.6320 0.9933 0.6616 0.6673 1.3248 1.8821 2.0199 1.4313 0.8413 1.1025 2.3345 2.7706 3.5117 2.0058 2.4642 1.6847 2.3227 1.6668 1.5940 1.5718 1.4023 2.2997 1.4653 1.9643 1.9974 1.3540 1.3969 3.0935 2.2229 1.8539 1.3641 2.1714 1.5313 1.4778 2.3680 2.2737 3.2953 1.4783 1.9578 2.8457 1.7702 1.3913 3.2528 1.3851 1.4178 1.4837 5.7017 11.2771 9.7156 5.6714 5.6983 5.6069 5.7358 6.0693 5.9658 6.1936 6.2246 6.2818 6.4879 6.5626 6.6489 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Gaussian 16 17-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/gas/CONF91/opt #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 etaconazole_RS CONF91 gas Redundant internal coordinates found in file. 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1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2013.0386286432 36 36 36 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 -0.0434121840 0.000000 5.381531 0.000000 3.042547 6.769678 0.000000 4.590763 6.684694 2.270260 0.000000 4.469425 8.232283 2.821339 2.861595 0.000000 4.584015 9.046044 3.222083 3.982924 1.358687 0.000000 6.507605 10.280541 4.348858 4.113555 2.194228 2.264996 0.000000 3.188647 6.095071 1.402727 1.432057 2.472311 3.382188 4.303419 0.000000 4.205607 7.156269 1.436241 2.334138 3.796097 4.262878 4.829471 2.286361 0.000000 5.153756 7.493419 2.294774 1.436620 3.524041 4.341973 4.253488 2.329460 1.528446 0.000000 3.435894 6.810209 2.403718 2.404505 1.448184 2.446897 3.603845 1.540575 3.568384 3.451438 0.000000 2.773922 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3.235648 4.189828 3.473772 2.528243 4.651891 4.763510 5.847304 5.631771 5.312366 6.923287 6.661809 0.000000 3.986790 1.754825 5.057999 4.981523 6.510204 7.342614 8.542067 4.340275 5.511701 5.827999 5.106212 2.804120 6.862524 6.996585 2.399586 2.391825 1.389251 1.389526 7.352680 0.000000 5.853388 10.198088 4.078502 4.532536 2.090512 1.321385 1.364004 4.295258 4.810168 4.661823 3.481884 5.738127 4.833983 5.554101 6.360181 6.734185 7.733299 8.045629 2.096187 8.469129 0.000000 4.167601 6.442902 2.072554 2.803977 4.675641 5.204195 5.881260 2.700276 1.099721 2.169271 4.169259 2.987815 2.165003 2.765541 3.625688 3.533519 4.552989 4.483011 5.142462 4.906269 5.857756 0.000000 5.786961 8.522853 2.792874 2.073569 3.315482 4.008505 3.476276 2.954384 2.179798 1.095059 3.690947 4.235831 2.686998 4.161070 5.374719 4.670283 6.576444 6.008671 2.945733 6.830546 4.026887 3.059482 0.000000 5.906755 7.511902 3.226196 2.067060 4.538945 5.419444 5.146240 3.151109 2.202623 1.091507 4.370747 3.849019 3.159268 4.496141 5.055009 3.839176 5.993464 5.001184 4.360276 5.956291 5.682016 2.408861 1.790436 0.000000 2.741740 6.694714 2.710065 3.353578 2.056627 2.515471 4.222430 2.174502 4.079623 4.296578 1.086894 2.778906 4.995674 5.356534 2.996565 3.942152 4.236048 4.957261 3.346376 5.062029 3.766091 4.594825 4.574043 5.239522 0.000000 4.097782 6.634357 3.325972 2.626585 2.085583 3.250540 4.008509 2.146197 4.331162 3.927578 1.091137 2.748257 5.502506 6.257180 3.576157 3.344816 4.645354 4.466901 2.792322 5.003473 4.135763 4.830574 4.198063 4.691665 1.778059 0.000000 5.322075 9.167096 2.618753 3.780407 3.956763 3.850368 4.149655 3.749828 2.127837 2.779485 4.433325 4.964648 1.094758 2.168978 5.588471 5.864733 6.855660 7.086200 4.128939 7.502580 3.938454 3.052548 2.467261 3.533975 4.848971 5.356785 0.000000 5.964163 8.948964 3.340478 4.140870 5.305287 5.460264 5.610977 4.368794 2.130207 2.823380 5.477887 5.241252 1.096231 2.171812 5.902360 5.858196 6.966976 6.931430 5.397852 7.412601 5.611335 2.512234 2.874551 3.045537 5.971854 6.285396 1.764450 0.000000 3.835295 8.187413 2.637503 4.780396 4.811245 4.472941 5.809901 4.017714 2.786050 4.212088 4.749646 4.666346 2.168282 1.091700 4.624312 5.828634 5.728279 6.750428 5.596354 6.690007 5.127522 3.100016 4.453372 4.949033 4.647564 5.791134 2.518365 3.077097 0.000000 4.696942 7.956318 3.371627 5.089115 5.984832 5.927500 6.942230 4.618942 2.805058 4.258576 5.753622 4.977724 2.178829 1.094451 5.014513 5.840844 5.875239 6.605380 6.603736 6.604518 6.511951 2.587447 4.706704 4.629941 5.824557 6.677210 3.082905 2.527788 1.768643 0.000000 5.580047 9.529729 3.934667 5.716940 5.974031 5.600947 6.455291 5.317005 3.481788 4.748693 6.152209 6.071377 2.175240 1.092542 6.202793 7.062713 7.249690 8.007788 6.461325 8.074743 5.907699 3.774172 4.796157 5.278443 6.223023 7.170583 2.511279 2.518145 1.771073 1.768344 0.000000 4.903878 4.869980 3.808274 2.292840 4.675297 5.866456 6.216687 2.691364 3.867892 3.296558 3.641376 2.132509 5.375080 6.232524 3.368886 1.081548 3.855481 2.143391 4.964423 3.374427 6.617646 3.658903 4.190096 3.256360 4.328080 3.358959 5.792523 5.731708 6.204943 6.167643 7.272796 0.000000 2.788195 2.859591 5.051752 5.831738 6.611903 7.080745 8.750815 4.734961 5.811719 6.559550 5.264416 3.415913 6.890013 6.599924 2.150384 3.855024 1.081075 3.399530 7.729002 2.152084 8.339283 5.299864 7.465734 6.951605 4.797487 5.456446 7.485377 7.629461 6.040103 6.229497 7.597101 4.936539 0.000000 5.622914 2.870907 5.666039 4.705913 6.828966 7.928300 8.587843 4.692673 5.776258 5.573742 5.554256 3.421034 7.246626 7.771333 3.866556 2.156126 3.398370 1.081977 7.314361 2.150014 8.852535 5.196195 6.566316 5.385998 5.900875 5.188900 7.861293 7.575595 7.691984 7.417476 8.848797 2.482165 4.292522 0.000000 6.180343 8.880066 4.001951 2.704332 2.136105 3.238468 2.149982 3.342854 4.367826 3.322886 2.853867 4.620807 5.135482 6.358081 5.774151 4.998961 6.969562 6.333623 1.078069 7.194583 3.154489 5.214568 2.871443 4.009426 3.839548 2.785083 4.635516 5.628981 6.220068 7.008640 7.036291 4.462754 7.867530 6.851810 0.000000 6.489712 11.105597 4.852631 5.536103 3.130978 2.099787 2.154476 5.249842 5.536614 5.523793 4.468378 6.675674 5.303028 5.866324 7.191962 7.733699 8.568601 9.031523 3.137245 9.386590 1.079220 6.593686 4.826921 6.534995 4.609911 5.162593 4.321604 6.057104 5.422273 6.893719 6.039212 7.652865 9.100647 9.867489 4.167317 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9479,.5959,2.348;5.6137,-.3419,-.1643;-1.0449,.8583,.0639;-.8896,-.5695,-1.6943;-2.5096,-1.5194,.4648;-3.2569,-1.0092,1.4784;-4.5828,-1.6521,-.2417;-.4789,-.3605,-.3384;-1.188,1.6709,-1.1116;-1.5438,.6204,-2.1633;-1.0624,-1.5026,.515;1.0557,-.344,-.2595;-2.2356,2.7371,-.8524;-1.8251,3.7025,.2623;1.7611,.0657,.8816;1.8067,-.766,-1.3611;3.1542,.07,.9149;3.1971,-.7748,-1.3513;-3.3216,-1.8911,-.5513;3.8594,-.3496,-.2061;-4.4873,-1.1145,1.0082;-.2171,2.1305,-1.3475;-2.6243,.4466,-2.2024;-1.1693,.8611,-3.1599;-.7712,-1.3875,1.5558;-.6713,-2.4459,.1306;-3.1733,2.2349,-.5937;-2.4057,3.2827,-1.7879;-1.6612,3.1598,1.1952;-.8982,4.2263,.0084;-2.5997,4.4539,.4329;1.2747,-1.0873,-2.2463;3.6752,.3966,1.804;3.7567,-1.1026,-2.2174;-2.9462,-2.3113,-1.4704;-5.3436,-.8011,1.5854; 0.4671184 0.1520271 0.1468115 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.46D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.64D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.91718548428 -1777.91718548429 -0.000000000007 -1777.91718548 2 1.772271715220e+03 -8.211069557771e+03 2.647885440607e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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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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 Cl Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.397875 0.423934 0.221112 -0.031732 0.163694 -0.052429 -0.133083 -0.499548 0.289015 -0.449780 -0.779011 -0.051450 -0.387954 -0.501078 -0.344492 -0.286482 0.020323 -0.876240 -0.029481 0.552551 -0.076247 0.159233 0.186330 0.172505 0.217080 0.184889 0.167862 0.143902 0.164436 0.136116 0.143044 0.151108 0.167012 0.151501 0.152453 0.133031 0.00000 1.9951 1.1250 -2.7094 3.5478 -157.1393 -133.9788 -134.5759 -9.0838 0.1855 -1.7718 -15.2413 7.9192 7.3221 -9.0838 0.1855 -1.7718 48.9239 9.1513 -18.0863 1.3996 49.7337 22.3089 9.8216 4.8644 -6.6878 11.6223 -7726.3138 -1812.2166 -1320.2108 -230.4473 -165.0842 -40.9095 4.1263 22.0746 19.7440 -1588.6472 -1379.8738 -522.7780 -4.6189 6.9555 -21.5616 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS4 PAULAPLA 2021-08-17T00:00:00.000 0 Wavefunction etaconazole_RS CONF91 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9171855 RMSD=4.569e-09 Dipole=-0.0142497,-1.2033947,0.7070394 Quadrupole=4.8893159,-8.643181,3.7538652,8.1633194,1.8564077,-4.1569539 PG=C01 [X(C14H15Cl2N3O2)] 0 0.5979406132 -0.1281160173 -2.5076872108 0 3.8616014441 -3.8458036969 -0.3891525599 0 -1.4301540781 0.375241757 -0.2962278187 0 -0.7022324095 0.4945782456 1.8508564093 0 -0.6560896116 2.9856011124 0.4432333192 0 -1.2992704204 3.5807629276 -0.595097875 0 -2.1162177886 4.3287436687 1.3805867301 0 -0.2767745765 0.5429075387 0.484314162 0 -2.355690831 -0.4086319857 0.4730011575 0 -2.0847223714 0.1055811219 1.8866166952 0 0.3201328332 1.938867408 0.2228377843 0 0.7649717377 -0.5573376831 0.2277312011 0 -3.7578659427 -0.1850644007 -0.0610717875 0 -3.9181338283 -0.6670071224 -1.5050989247 0 1.2011608716 -0.9167836291 -1.0560419661 0 1.3293234148 -1.2378075752 1.3112094208 0 2.1459153876 -1.9225393982 -1.2498749511 0 2.2763794147 -2.2420839169 1.144270937 0 -1.1637835532 3.4436533424 1.6105056964 0 2.6734678328 -2.5778165124 -0.1442893707 0 -2.1582625868 4.375900663 0.0180468969 0 -2.0754099449 -1.469147649 0.3946789816 0 -2.7002385866 0.9817338908 2.1160737362 0 -2.2186143733 -0.655524081 2.6574469437 0 0.6624218831 2.0202909339 -0.8055332272 0 1.1652298481 2.0774522259 0.8989928344 0 -3.980682886 0.8844641801 0.0093284755 0 -4.4610517633 -0.7082560553 0.5973530375 0 -3.2216798333 -0.1418318965 -2.1615678571 0 -3.7167827731 -1.7396444835 -1.5871411326 0 -4.9334707263 -0.4871065115 -1.8661742815 0 1.0036774734 -0.9680325903 2.3066601465 0 2.4612570812 -2.1861637561 -2.2497678109 0 2.6964716281 -2.756997197 1.998121882 0 -0.8145211787 3.0989992907 2.5704344445 0 -2.831512786 5.0151236804 -0.5322653494 Gaussian 16 17-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5979,-.1281,-2.5077;3.8616,-3.8458,-.3892;-1.4302,.3752,-.2962;-.7022,.4946,1.8509;-.6561,2.9856,.4432;-1.2993,3.5808,-.5951;-2.1162,4.3287,1.3806;-.2768,.5429,.4843;-2.3557,-.4086,.473;-2.0847,.1056,1.8866;.3201,1.9389,.2228;.765,-.5573,.2277;-3.7579,-.1851,-.0611;-3.9181,-.667,-1.5051;1.2012,-.9168,-1.056;1.3293,-1.2378,1.3112;2.1459,-1.9225,-1.2499;2.2764,-2.2421,1.1443;-1.1638,3.4437,1.6105;2.6735,-2.5778,-.1443;-2.1583,4.3759,.018;-2.0754,-1.4691,.3947;-2.7002,.9817,2.1161;-2.2186,-.6555,2.6574;.6624,2.0203,-.8055;1.1652,2.0775,.899;-3.9807,.8845,.0093;-4.4611,-.7083,.5974;-3.2217,-.1418,-2.1616;-3.7168,-1.7396,-1.5871;-4.9335,-.4871,-1.8662;1.0037,-.968,2.3067;2.4613,-2.1862,-2.2498;2.6965,-2.757,1.9981;-.8145,3.099,2.5704;-2.8315,5.0151,-.5323; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/gas/CONF91/opt #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 etaconazole_RS CONF91 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2013.0386286432 36 36 36 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 -0.0434121840 0.000000 5.381531 0.000000 3.042547 6.769678 0.000000 4.590763 6.684694 2.270260 0.000000 4.469425 8.232283 2.821339 2.861595 0.000000 4.584015 9.046044 3.222083 3.982924 1.358687 0.000000 6.507605 10.280541 4.348858 4.113555 2.194228 2.264996 0.000000 3.188647 6.095071 1.402727 1.432057 2.472311 3.382188 4.303419 0.000000 4.205607 7.156269 1.436241 2.334138 3.796097 4.262878 4.829471 2.286361 0.000000 5.153756 7.493419 2.294774 1.436620 3.524041 4.341973 4.253488 2.329460 1.528446 0.000000 3.435894 6.810209 2.403718 2.404505 1.448184 2.446897 3.603845 1.540575 3.568384 3.451438 0.000000 2.773922 4.558911 2.441888 2.427705 3.823385 4.697022 5.788274 1.536753 3.133816 3.363349 2.535537 0.000000 4.996221 8.459606 2.405719 3.668008 4.464130 4.528944 5.014763 3.597970 1.517007 2.584062 4.606709 4.547313 0.000000 4.657308 8.477875 2.955959 4.791006 5.270529 5.072484 6.044138 4.322170 2.533943 3.932178 5.266807 4.994618 1.530741 0.000000 1.758734 4.012710 3.028278 3.750321 4.574474 5.166483 6.667662 2.586057 3.904790 4.527858 3.250613 1.402689 5.110511 5.145019 0.000000 4.043551 4.013142 3.577778 2.723894 4.746834 5.810519 6.546989 2.536583 3.869038 3.713690 3.506320 1.398377 5.373167 5.982743 2.392355 0.000000 2.682960 2.717235 4.356319 4.854785 5.899804 6.525670 8.010221 3.867204 5.052195 5.643505 4.518056 2.440103 6.267911 6.197918 1.393441 2.773956 0.000000 4.541235 2.726946 4.760653 4.106180 6.034859 7.050973 7.907372 3.835403 5.026751 5.008175 4.707047 2.441878 6.488166 6.918961 2.784581 1.390451 2.418897 0.000000 5.728937 9.076856 3.622394 2.994636 1.352808 2.214011 1.320371 3.235648 4.189828 3.473772 2.528243 4.651891 4.763510 5.847304 5.631771 5.312366 6.923287 6.661809 0.000000 3.986790 1.754825 5.057999 4.981523 6.510204 7.342614 8.542067 4.340275 5.511701 5.827999 5.106212 2.804120 6.862524 6.996585 2.399586 2.391825 1.389251 1.389526 7.352680 0.000000 5.853388 10.198088 4.078502 4.532536 2.090512 1.321385 1.364004 4.295258 4.810168 4.661823 3.481884 5.738127 4.833983 5.554101 6.360181 6.734185 7.733299 8.045629 2.096187 8.469129 0.000000 4.167601 6.442902 2.072554 2.803977 4.675641 5.204195 5.881260 2.700276 1.099721 2.169271 4.169259 2.987815 2.165003 2.765541 3.625688 3.533519 4.552989 4.483011 5.142462 4.906269 5.857756 0.000000 5.786961 8.522853 2.792874 2.073569 3.315482 4.008505 3.476276 2.954384 2.179798 1.095059 3.690947 4.235831 2.686998 4.161070 5.374719 4.670283 6.576444 6.008671 2.945733 6.830546 4.026887 3.059482 0.000000 5.906755 7.511902 3.226196 2.067060 4.538945 5.419444 5.146240 3.151109 2.202623 1.091507 4.370747 3.849019 3.159268 4.496141 5.055009 3.839176 5.993464 5.001184 4.360276 5.956291 5.682016 2.408861 1.790436 0.000000 2.741740 6.694714 2.710065 3.353578 2.056627 2.515471 4.222430 2.174502 4.079623 4.296578 1.086894 2.778906 4.995674 5.356534 2.996565 3.942152 4.236048 4.957261 3.346376 5.062029 3.766091 4.594825 4.574043 5.239522 0.000000 4.097782 6.634357 3.325972 2.626585 2.085583 3.250540 4.008509 2.146197 4.331162 3.927578 1.091137 2.748257 5.502506 6.257180 3.576157 3.344816 4.645354 4.466901 2.792322 5.003473 4.135763 4.830574 4.198063 4.691665 1.778059 0.000000 5.322075 9.167096 2.618753 3.780407 3.956763 3.850368 4.149655 3.749828 2.127837 2.779485 4.433325 4.964648 1.094758 2.168978 5.588471 5.864733 6.855660 7.086200 4.128939 7.502580 3.938454 3.052548 2.467261 3.533975 4.848971 5.356785 0.000000 5.964163 8.948964 3.340478 4.140870 5.305287 5.460264 5.610977 4.368794 2.130207 2.823380 5.477887 5.241252 1.096231 2.171812 5.902360 5.858196 6.966976 6.931430 5.397852 7.412601 5.611335 2.512234 2.874551 3.045537 5.971854 6.285396 1.764450 0.000000 3.835295 8.187413 2.637503 4.780396 4.811245 4.472941 5.809901 4.017714 2.786050 4.212088 4.749646 4.666346 2.168282 1.091700 4.624312 5.828634 5.728279 6.750428 5.596354 6.690007 5.127522 3.100016 4.453372 4.949033 4.647564 5.791134 2.518365 3.077097 0.000000 4.696942 7.956318 3.371627 5.089115 5.984832 5.927500 6.942230 4.618942 2.805058 4.258576 5.753622 4.977724 2.178829 1.094451 5.014513 5.840844 5.875239 6.605380 6.603736 6.604518 6.511951 2.587447 4.706704 4.629941 5.824557 6.677210 3.082905 2.527788 1.768643 0.000000 5.580047 9.529729 3.934667 5.716940 5.974031 5.600947 6.455291 5.317005 3.481788 4.748693 6.152209 6.071377 2.175240 1.092542 6.202793 7.062713 7.249690 8.007788 6.461325 8.074743 5.907699 3.774172 4.796157 5.278443 6.223023 7.170583 2.511279 2.518145 1.771073 1.768344 0.000000 4.903878 4.869980 3.808274 2.292840 4.675297 5.866456 6.216687 2.691364 3.867892 3.296558 3.641376 2.132509 5.375080 6.232524 3.368886 1.081548 3.855481 2.143391 4.964423 3.374427 6.617646 3.658903 4.190096 3.256360 4.328080 3.358959 5.792523 5.731708 6.204943 6.167643 7.272796 0.000000 2.788195 2.859591 5.051752 5.831738 6.611903 7.080745 8.750815 4.734961 5.811719 6.559550 5.264416 3.415913 6.890013 6.599924 2.150384 3.855024 1.081075 3.399530 7.729002 2.152084 8.339283 5.299864 7.465734 6.951605 4.797487 5.456446 7.485377 7.629461 6.040103 6.229497 7.597101 4.936539 0.000000 5.622914 2.870907 5.666039 4.705913 6.828966 7.928300 8.587843 4.692673 5.776258 5.573742 5.554256 3.421034 7.246626 7.771333 3.866556 2.156126 3.398370 1.081977 7.314361 2.150014 8.852535 5.196195 6.566316 5.385998 5.900875 5.188900 7.861293 7.575595 7.691984 7.417476 8.848797 2.482165 4.292522 0.000000 6.180343 8.880066 4.001951 2.704332 2.136105 3.238468 2.149982 3.342854 4.367826 3.322886 2.853867 4.620807 5.135482 6.358081 5.774151 4.998961 6.969562 6.333623 1.078069 7.194583 3.154489 5.214568 2.871443 4.009426 3.839548 2.785083 4.635516 5.628981 6.220068 7.008640 7.036291 4.462754 7.867530 6.851810 0.000000 6.489712 11.105597 4.852631 5.536103 3.130978 2.099787 2.154476 5.249842 5.536614 5.523793 4.468378 6.675674 5.303028 5.866324 7.191962 7.733699 8.568601 9.031523 3.137245 9.386590 1.079220 6.593686 4.826921 6.534995 4.609911 5.162593 4.321604 6.057104 5.422273 6.893719 6.039212 7.652865 9.100647 9.867489 4.167317 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9479,.5959,2.348;5.6137,-.3419,-.1643;-1.0449,.8583,.0639;-.8896,-.5695,-1.6943;-2.5096,-1.5194,.4648;-3.2569,-1.0092,1.4784;-4.5828,-1.6521,-.2417;-.4789,-.3605,-.3384;-1.188,1.6709,-1.1116;-1.5438,.6204,-2.1633;-1.0624,-1.5026,.515;1.0557,-.344,-.2595;-2.2356,2.7371,-.8524;-1.8251,3.7025,.2623;1.7611,.0657,.8816;1.8067,-.766,-1.3611;3.1542,.07,.9149;3.1971,-.7748,-1.3513;-3.3216,-1.8911,-.5513;3.8594,-.3496,-.2061;-4.4873,-1.1145,1.0082;-.2171,2.1305,-1.3475;-2.6243,.4466,-2.2024;-1.1693,.8611,-3.1599;-.7712,-1.3875,1.5558;-.6713,-2.4459,.1306;-3.1733,2.2349,-.5937;-2.4057,3.2827,-1.7879;-1.6612,3.1598,1.1952;-.8982,4.2263,.0084;-2.5997,4.4539,.4329;1.2747,-1.0873,-2.2463;3.6752,.3966,1.804;3.7567,-1.1026,-2.2174;-2.9462,-2.3113,-1.4704;-5.3436,-.8011,1.5854; 0.4671184 0.1520271 0.1468115 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.46D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.64D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.91718548428 -1777.91718548421 0.000000000070 -1777.91718548 2 1.772271715220e+03 -8.211069557771e+03 2.647885440607e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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 4.9681 249.56 0.0047 0.000 83 86 0.37488 83 87 0.14571 84 86 0.14251 84 87 -0.17836 85 86 -0.17137 85 87 0.48872 -1777.73461175 2 Singlet-A 5.3995 229.62 0.0886 0.000 81 86 -0.13389 83 87 -0.14459 84 86 0.30304 85 86 0.58479 85 87 0.11694 3 Singlet-A 5.5320 224.12 0.0087 0.000 81 87 -0.14386 83 87 -0.27147 84 86 -0.33431 84 87 0.39738 85 86 0.10883 85 87 0.31960 4 Singlet-A 5.5476 223.49 0.0311 0.000 81 86 -0.12941 81 87 -0.10776 83 86 -0.21871 83 87 0.12564 84 86 0.39695 84 87 0.43893 85 86 -0.17968 5 Singlet-A 5.7030 217.40 0.0050 0.000 79 86 0.12839 80 86 -0.13573 81 86 0.45867 82 86 -0.36795 83 86 0.17526 84 86 0.25720 6 Singlet-A 5.7813 214.46 0.0129 0.000 79 87 0.12600 80 87 -0.15090 81 87 0.47072 82 87 -0.32208 83 87 0.23621 84 87 0.19814 7 Singlet-A 5.8251 212.85 0.0019 0.000 80 86 -0.14468 81 86 0.35628 81 87 -0.12587 82 86 0.48601 82 89 0.21268 82 90 -0.10754 8 Singlet-A 5.8630 211.47 0.0015 0.000 84 88 -0.26795 85 88 0.62153 85 90 0.12527 9 Singlet-A 5.9434 208.61 0.0218 0.000 79 86 0.15358 80 86 0.49389 81 86 0.10861 81 87 -0.13754 82 87 -0.40686 10 Singlet-A 5.9632 207.92 0.0056 0.000 79 86 0.13338 80 86 0.38296 80 87 -0.14933 81 86 0.16919 81 87 0.30033 82 86 0.10762 82 87 0.40024 83 87 -0.11522 PT34059.200S 2021-08-17T17:46:27.000 -101.57043 -101.56691 -19.15737 -19.15402 -14.40537 -14.33987 -14.30768 -10.31483 -10.26634 -10.26263 -10.24541 -10.24121 -10.23997 -10.23639 -10.21880 -10.21815 -10.21284 -10.20884 -10.20796 -10.18490 -10.16583 -9.48497 -9.48180 -7.24963 -7.24654 -7.23980 -7.23941 -7.23669 -7.23595 -1.12397 -1.08437 -1.02461 -0.92794 -0.91311 -0.89088 -0.85661 -0.84717 -0.82558 -0.78462 -0.76906 -0.75046 -0.73072 -0.66756 -0.66080 -0.63736 -0.63264 -0.61844 -0.60430 -0.59888 -0.55906 -0.54947 -0.53248 -0.51800 -0.51271 -0.49404 -0.48459 -0.47524 -0.46751 -0.45871 -0.45224 -0.44943 -0.43770 -0.43447 -0.42554 -0.42167 -0.41996 -0.41472 -0.40413 -0.39444 -0.37820 -0.37093 -0.36694 -0.35421 -0.34830 -0.33935 -0.33530 -0.33335 -0.32644 -0.30471 -0.29767 -0.29031 -0.28284 -0.27994 -0.27277 -0.26659 -0.05063 -0.04887 -0.01616 -0.01234 -0.00639 0.00281 0.00819 0.01069 0.01673 0.02113 0.02309 0.02805 0.03178 0.03302 0.04221 0.04676 0.05107 0.05258 0.05522 0.05898 0.05980 0.06354 0.07239 0.07442 0.07635 0.08210 0.08463 0.08807 0.09051 0.09327 0.09579 0.10158 0.10303 0.10601 0.10733 0.11355 0.11715 0.11969 0.12160 0.12572 0.12907 0.13403 0.13699 0.14153 0.14513 0.14696 0.15217 0.15409 0.15773 0.16213 0.16513 0.16733 0.16876 0.17186 0.17645 0.17978 0.18136 0.18520 0.18801 0.18914 0.19500 0.19702 0.19726 0.20066 0.20279 0.20883 0.21067 0.21154 0.21617 0.21883 0.21968 0.22318 0.22697 0.23050 0.23471 0.23700 0.23882 0.24204 0.24401 0.24609 0.25004 0.25574 0.25672 0.25854 0.26317 0.26562 0.27193 0.27498 0.27818 0.28252 0.28562 0.28731 0.28822 0.29002 0.29615 0.29816 0.30276 0.30967 0.31646 0.32039 0.32170 0.32765 0.33024 0.33189 0.34002 0.34952 0.34978 0.36256 0.36959 0.37528 0.38011 0.39804 0.40179 0.40527 0.40966 0.41106 0.42010 0.42384 0.42952 0.43924 0.44224 0.45392 0.45863 0.46243 0.47049 0.47228 0.48083 0.48236 0.49102 0.49952 0.50265 0.51642 0.52528 0.53159 0.53629 0.53970 0.55181 0.55849 0.56783 0.57738 0.58296 0.58582 0.59333 0.59656 0.60029 0.60618 0.61161 0.61437 0.61587 0.62204 0.63580 0.64093 0.64488 0.65214 0.65604 0.66165 0.67203 0.67440 0.67794 0.68284 0.69006 0.69452 0.69526 0.70187 0.71099 0.71703 0.71782 0.72564 0.73217 0.73861 0.74267 0.75066 0.75569 0.76510 0.76831 0.77797 0.78749 0.79668 0.81171 0.81868 0.83306 0.84024 0.84345 0.84529 0.85357 0.85504 0.86516 0.86715 0.88097 0.88379 0.89145 0.90020 0.90335 0.90903 0.91249 0.92465 0.92750 0.93245 0.93912 0.94710 0.95561 0.96195 0.96951 0.97593 0.98477 0.99406 0.99626 1.00341 1.01164 1.02736 1.03466 1.04865 1.05843 1.06422 1.07143 1.08587 1.10308 1.11463 1.12615 1.13792 1.15000 1.16141 1.16878 1.18211 1.19331 1.21056 1.21205 1.22882 1.24125 1.24561 1.25216 1.26919 1.28580 1.29675 1.29879 1.30396 1.31626 1.32516 1.34388 1.34957 1.35945 1.36969 1.39918 1.40049 1.40835 1.43286 1.44067 1.46109 1.47743 1.48421 1.49070 1.49596 1.51806 1.52114 1.53822 1.54435 1.54678 1.55512 1.56118 1.57096 1.58132 1.58649 1.60038 1.60552 1.60862 1.62005 1.62480 1.63919 1.65207 1.66458 1.67103 1.67767 1.67948 1.69932 1.70393 1.71050 1.71713 1.72490 1.73416 1.73810 1.74552 1.75431 1.76560 1.77325 1.79019 1.79352 1.80138 1.81746 1.82323 1.83443 1.84598 1.85901 1.86815 1.87034 1.88093 1.90619 1.91277 1.91875 1.92689 1.94070 1.95197 1.95504 1.97183 1.97641 2.00100 2.01054 2.02564 2.04770 2.04904 2.06482 2.07847 2.09501 2.10091 2.10945 2.12521 2.13850 2.16335 2.17902 2.19871 2.21288 2.22706 2.23261 2.24276 2.26162 2.27330 2.28721 2.30001 2.30554 2.30987 2.31870 2.33154 2.34286 2.35623 2.36657 2.37498 2.39105 2.39713 2.42125 2.44484 2.46045 2.46819 2.47657 2.49298 2.51753 2.52325 2.53540 2.54603 2.55416 2.56186 2.57800 2.58810 2.59190 2.60316 2.60670 2.63372 2.63911 2.64694 2.65895 2.66175 2.67406 2.67690 2.68728 2.69108 2.70591 2.71377 2.72280 2.73109 2.75017 2.76500 2.77328 2.78153 2.78543 2.80570 2.82361 2.82447 2.83365 2.83788 2.85922 2.86094 2.87618 2.88732 2.89760 2.91239 2.92446 2.93309 2.93938 2.95708 2.97129 2.98332 3.02183 3.05292 3.07295 3.07686 3.10008 3.10292 3.12326 3.12963 3.14393 3.16942 3.18048 3.18380 3.21240 3.22915 3.24184 3.24782 3.31437 3.35634 3.40240 3.42483 3.46261 3.51370 3.53045 3.54608 3.57956 3.66741 3.67565 3.68399 3.78009 3.80058 3.80375 3.80618 3.82035 3.82921 3.83296 3.84759 3.88057 3.95874 3.98090 4.01139 4.05870 4.06801 4.10089 4.13119 4.14627 4.18087 4.20714 4.26643 4.29723 4.38301 4.46963 4.65151 4.81278 4.81717 5.10438 5.19728 5.24794 5.42591 5.44245 5.52847 5.55763 5.77685 9.76689 9.83336 23.47104 23.74650 23.82385 23.85451 23.86315 23.88827 23.89610 23.92213 23.95577 23.95951 23.98564 24.01993 24.05410 24.14038 25.82212 25.95973 26.10232 26.34560 26.58454 26.77018 35.48440 35.54810 35.68386 49.97013 49.99554 215.75765 215.83798 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 Cl Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.397875 0.423934 0.221112 -0.031732 0.163694 -0.052429 -0.133083 -0.499548 0.289015 -0.449780 -0.779011 -0.051450 -0.387954 -0.501078 -0.344492 -0.286482 0.020323 -0.876240 -0.029481 0.552551 -0.076247 0.159233 0.186330 0.172505 0.217080 0.184889 0.167862 0.143902 0.164436 0.136116 0.143044 0.151108 0.167012 0.151501 0.152453 0.133031 -0.00000 1.9951 1.1250 -2.7094 3.5478 -157.1393 -133.9788 -134.5759 -9.0838 0.1855 -1.7718 -15.2413 7.9192 7.3221 -9.0838 0.1855 -1.7718 48.9239 9.1513 -18.0863 1.3996 49.7337 22.3089 9.8216 4.8644 -6.6878 11.6223 -7726.3138 -1812.2166 -1320.2108 -230.4473 -165.0842 -40.9095 4.1263 22.0746 19.7440 -1588.6472 -1379.8738 -522.7780 -4.6189 6.9555 -21.5616 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS4 PAULAPLA 2021-08-17T00:00:00.000 0 Electronic spectrum etaconazole_RS CONF91 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9171855 RMSD=4.550e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 0.5979406132 -0.1281160173 -2.5076872108 0 3.8616014441 -3.8458036969 -0.3891525599 0 -1.4301540781 0.375241757 -0.2962278187 0 -0.7022324095 0.4945782456 1.8508564093 0 -0.6560896116 2.9856011124 0.4432333192 0 -1.2992704204 3.5807629276 -0.595097875 0 -2.1162177886 4.3287436687 1.3805867301 0 -0.2767745765 0.5429075387 0.484314162 0 -2.355690831 -0.4086319857 0.4730011575 0 -2.0847223714 0.1055811219 1.8866166952 0 0.3201328332 1.938867408 0.2228377843 0 0.7649717377 -0.5573376831 0.2277312011 0 -3.7578659427 -0.1850644007 -0.0610717875 0 -3.9181338283 -0.6670071224 -1.5050989247 0 1.2011608716 -0.9167836291 -1.0560419661 0 1.3293234148 -1.2378075752 1.3112094208 0 2.1459153876 -1.9225393982 -1.2498749511 0 2.2763794147 -2.2420839169 1.144270937 0 -1.1637835532 3.4436533424 1.6105056964 0 2.6734678328 -2.5778165124 -0.1442893707 0 -2.1582625868 4.375900663 0.0180468969 0 -2.0754099449 -1.469147649 0.3946789816 0 -2.7002385866 0.9817338908 2.1160737362 0 -2.2186143733 -0.655524081 2.6574469437 0 0.6624218831 2.0202909339 -0.8055332272 0 1.1652298481 2.0774522259 0.8989928344 0 -3.980682886 0.8844641801 0.0093284755 0 -4.4610517633 -0.7082560553 0.5973530375 0 -3.2216798333 -0.1418318965 -2.1615678571 0 -3.7167827731 -1.7396444835 -1.5871411326 0 -4.9334707263 -0.4871065115 -1.8661742815 0 1.0036774734 -0.9680325903 2.3066601465 0 2.4612570812 -2.1861637561 -2.2497678109 0 2.6964716281 -2.756997197 1.998121882 0 -0.8145211787 3.0989992907 2.5704344445 0 -2.831512786 5.0151236804 -0.5322653494 Gaussian 16 17-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5979,-.1281,-2.5077;3.8616,-3.8458,-.3892;-1.4302,.3752,-.2962;-.7022,.4946,1.8509;-.6561,2.9856,.4432;-1.2993,3.5808,-.5951;-2.1162,4.3287,1.3806;-.2768,.5429,.4843;-2.3557,-.4086,.473;-2.0847,.1056,1.8866;.3201,1.9389,.2228;.765,-.5573,.2277;-3.7579,-.1851,-.0611;-3.9181,-.667,-1.5051;1.2012,-.9168,-1.056;1.3293,-1.2378,1.3112;2.1459,-1.9225,-1.2499;2.2764,-2.2421,1.1443;-1.1638,3.4437,1.6105;2.6735,-2.5778,-.1443;-2.1583,4.3759,.018;-2.0754,-1.4691,.3947;-2.7002,.9817,2.1161;-2.2186,-.6555,2.6574;.6624,2.0203,-.8055;1.1652,2.0775,.899;-3.9807,.8845,.0093;-4.4611,-.7083,.5974;-3.2217,-.1418,-2.1616;-3.7168,-1.7396,-1.5871;-4.9335,-.4871,-1.8662;1.0037,-.968,2.3067;2.4613,-2.1862,-2.2498;2.6965,-2.757,1.9981;-.8145,3.099,2.5704;-2.8315,5.0151,-.5323; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/gas/CONF91/opt #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 etaconazole_RS CONF91 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1096 A 970 A 970 1417 1096 85 85 2013.0386286432 36 36 36 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 -0.0434121840 0.000000 5.381531 0.000000 3.042547 6.769678 0.000000 4.590763 6.684694 2.270260 0.000000 4.469425 8.232283 2.821339 2.861595 0.000000 4.584015 9.046044 3.222083 3.982924 1.358687 0.000000 6.507605 10.280541 4.348858 4.113555 2.194228 2.264996 0.000000 3.188647 6.095071 1.402727 1.432057 2.472311 3.382188 4.303419 0.000000 4.205607 7.156269 1.436241 2.334138 3.796097 4.262878 4.829471 2.286361 0.000000 5.153756 7.493419 2.294774 1.436620 3.524041 4.341973 4.253488 2.329460 1.528446 0.000000 3.435894 6.810209 2.403718 2.404505 1.448184 2.446897 3.603845 1.540575 3.568384 3.451438 0.000000 2.773922 4.558911 2.441888 2.427705 3.823385 4.697022 5.788274 1.536753 3.133816 3.363349 2.535537 0.000000 4.996221 8.459606 2.405719 3.668008 4.464130 4.528944 5.014763 3.597970 1.517007 2.584062 4.606709 4.547313 0.000000 4.657308 8.477875 2.955959 4.791006 5.270529 5.072484 6.044138 4.322170 2.533943 3.932178 5.266807 4.994618 1.530741 0.000000 1.758734 4.012710 3.028278 3.750321 4.574474 5.166483 6.667662 2.586057 3.904790 4.527858 3.250613 1.402689 5.110511 5.145019 0.000000 4.043551 4.013142 3.577778 2.723894 4.746834 5.810519 6.546989 2.536583 3.869038 3.713690 3.506320 1.398377 5.373167 5.982743 2.392355 0.000000 2.682960 2.717235 4.356319 4.854785 5.899804 6.525670 8.010221 3.867204 5.052195 5.643505 4.518056 2.440103 6.267911 6.197918 1.393441 2.773956 0.000000 4.541235 2.726946 4.760653 4.106180 6.034859 7.050973 7.907372 3.835403 5.026751 5.008175 4.707047 2.441878 6.488166 6.918961 2.784581 1.390451 2.418897 0.000000 5.728937 9.076856 3.622394 2.994636 1.352808 2.214011 1.320371 3.235648 4.189828 3.473772 2.528243 4.651891 4.763510 5.847304 5.631771 5.312366 6.923287 6.661809 0.000000 3.986790 1.754825 5.057999 4.981523 6.510204 7.342614 8.542067 4.340275 5.511701 5.827999 5.106212 2.804120 6.862524 6.996585 2.399586 2.391825 1.389251 1.389526 7.352680 0.000000 5.853388 10.198088 4.078502 4.532536 2.090512 1.321385 1.364004 4.295258 4.810168 4.661823 3.481884 5.738127 4.833983 5.554101 6.360181 6.734185 7.733299 8.045629 2.096187 8.469129 0.000000 4.167601 6.442902 2.072554 2.803977 4.675641 5.204195 5.881260 2.700276 1.099721 2.169271 4.169259 2.987815 2.165003 2.765541 3.625688 3.533519 4.552989 4.483011 5.142462 4.906269 5.857756 0.000000 5.786961 8.522853 2.792874 2.073569 3.315482 4.008505 3.476276 2.954384 2.179798 1.095059 3.690947 4.235831 2.686998 4.161070 5.374719 4.670283 6.576444 6.008671 2.945733 6.830546 4.026887 3.059482 0.000000 5.906755 7.511902 3.226196 2.067060 4.538945 5.419444 5.146240 3.151109 2.202623 1.091507 4.370747 3.849019 3.159268 4.496141 5.055009 3.839176 5.993464 5.001184 4.360276 5.956291 5.682016 2.408861 1.790436 0.000000 2.741740 6.694714 2.710065 3.353578 2.056627 2.515471 4.222430 2.174502 4.079623 4.296578 1.086894 2.778906 4.995674 5.356534 2.996565 3.942152 4.236048 4.957261 3.346376 5.062029 3.766091 4.594825 4.574043 5.239522 0.000000 4.097782 6.634357 3.325972 2.626585 2.085583 3.250540 4.008509 2.146197 4.331162 3.927578 1.091137 2.748257 5.502506 6.257180 3.576157 3.344816 4.645354 4.466901 2.792322 5.003473 4.135763 4.830574 4.198063 4.691665 1.778059 0.000000 5.322075 9.167096 2.618753 3.780407 3.956763 3.850368 4.149655 3.749828 2.127837 2.779485 4.433325 4.964648 1.094758 2.168978 5.588471 5.864733 6.855660 7.086200 4.128939 7.502580 3.938454 3.052548 2.467261 3.533975 4.848971 5.356785 0.000000 5.964163 8.948964 3.340478 4.140870 5.305287 5.460264 5.610977 4.368794 2.130207 2.823380 5.477887 5.241252 1.096231 2.171812 5.902360 5.858196 6.966976 6.931430 5.397852 7.412601 5.611335 2.512234 2.874551 3.045537 5.971854 6.285396 1.764450 0.000000 3.835295 8.187413 2.637503 4.780396 4.811245 4.472941 5.809901 4.017714 2.786050 4.212088 4.749646 4.666346 2.168282 1.091700 4.624312 5.828634 5.728279 6.750428 5.596354 6.690007 5.127522 3.100016 4.453372 4.949033 4.647564 5.791134 2.518365 3.077097 0.000000 4.696942 7.956318 3.371627 5.089115 5.984832 5.927500 6.942230 4.618942 2.805058 4.258576 5.753622 4.977724 2.178829 1.094451 5.014513 5.840844 5.875239 6.605380 6.603736 6.604518 6.511951 2.587447 4.706704 4.629941 5.824557 6.677210 3.082905 2.527788 1.768643 0.000000 5.580047 9.529729 3.934667 5.716940 5.974031 5.600947 6.455291 5.317005 3.481788 4.748693 6.152209 6.071377 2.175240 1.092542 6.202793 7.062713 7.249690 8.007788 6.461325 8.074743 5.907699 3.774172 4.796157 5.278443 6.223023 7.170583 2.511279 2.518145 1.771073 1.768344 0.000000 4.903878 4.869980 3.808274 2.292840 4.675297 5.866456 6.216687 2.691364 3.867892 3.296558 3.641376 2.132509 5.375080 6.232524 3.368886 1.081548 3.855481 2.143391 4.964423 3.374427 6.617646 3.658903 4.190096 3.256360 4.328080 3.358959 5.792523 5.731708 6.204943 6.167643 7.272796 0.000000 2.788195 2.859591 5.051752 5.831738 6.611903 7.080745 8.750815 4.734961 5.811719 6.559550 5.264416 3.415913 6.890013 6.599924 2.150384 3.855024 1.081075 3.399530 7.729002 2.152084 8.339283 5.299864 7.465734 6.951605 4.797487 5.456446 7.485377 7.629461 6.040103 6.229497 7.597101 4.936539 0.000000 5.622914 2.870907 5.666039 4.705913 6.828966 7.928300 8.587843 4.692673 5.776258 5.573742 5.554256 3.421034 7.246626 7.771333 3.866556 2.156126 3.398370 1.081977 7.314361 2.150014 8.852535 5.196195 6.566316 5.385998 5.900875 5.188900 7.861293 7.575595 7.691984 7.417476 8.848797 2.482165 4.292522 0.000000 6.180343 8.880066 4.001951 2.704332 2.136105 3.238468 2.149982 3.342854 4.367826 3.322886 2.853867 4.620807 5.135482 6.358081 5.774151 4.998961 6.969562 6.333623 1.078069 7.194583 3.154489 5.214568 2.871443 4.009426 3.839548 2.785083 4.635516 5.628981 6.220068 7.008640 7.036291 4.462754 7.867530 6.851810 0.000000 6.489712 11.105597 4.852631 5.536103 3.130978 2.099787 2.154476 5.249842 5.536614 5.523793 4.468378 6.675674 5.303028 5.866324 7.191962 7.733699 8.568601 9.031523 3.137245 9.386590 1.079220 6.593686 4.826921 6.534995 4.609911 5.162593 4.321604 6.057104 5.422273 6.893719 6.039212 7.652865 9.100647 9.867489 4.167317 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9479,.5959,2.348;5.6137,-.3419,-.1643;-1.0449,.8583,.0639;-.8896,-.5695,-1.6943;-2.5096,-1.5194,.4648;-3.2569,-1.0092,1.4784;-4.5828,-1.6521,-.2417;-.4789,-.3605,-.3384;-1.188,1.6709,-1.1116;-1.5438,.6204,-2.1633;-1.0624,-1.5026,.515;1.0557,-.344,-.2595;-2.2356,2.7371,-.8524;-1.8251,3.7025,.2623;1.7611,.0657,.8816;1.8067,-.766,-1.3611;3.1542,.07,.9149;3.1971,-.7748,-1.3513;-3.3216,-1.8911,-.5513;3.8594,-.3496,-.2061;-4.4873,-1.1145,1.0082;-.2171,2.1305,-1.3475;-2.6243,.4466,-2.2024;-1.1693,.8611,-3.1599;-.7712,-1.3875,1.5558;-.6713,-2.4459,.1306;-3.1733,2.2349,-.5937;-2.4057,3.2827,-1.7879;-1.6612,3.1598,1.1952;-.8982,4.2263,.0084;-2.5997,4.4539,.4329;1.2747,-1.0873,-2.2463;3.6752,.3966,1.804;3.7567,-1.1026,-2.2174;-2.9462,-2.3113,-1.4704;-5.3436,-.8011,1.5854; 0.4671184 0.1520271 0.1468115 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= 970 RedAO= T EigKep= 1.04D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 4.82D-07 NBFU= 967 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= 1073 1070 1073 1073 1073 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.92120131099 -1777.98663042534 -0.065429114347 -1777.98638309135 0.000247333991 -1777.98715730127 -0.000774209924 -1777.98718316026 -0.000025858990 -1777.98718985270 -0.000006692442 -1777.98719095749 -0.000001104784 -1777.98719102673 -0.000000069241 -1777.98719103838 -0.000000011646 -1777.98719103943 -0.000000001051 -1777.98719103966 -0.000000000230 -1777.98719103973 -0.000000000069 -1777.98719104 12 1.771953268126e+03 -8.211202419725e+03 2.648266744100e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244294130 LenY= 4243091818 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. PT31821.200S 2021-08-17T18:10:49.000 -101.56823 -101.56501 -19.15633 -19.15332 -14.40396 -14.33868 -14.30660 -10.31202 -10.26398 -10.26024 -10.24306 -10.23854 -10.23785 -10.23392 -10.21660 -10.21644 -10.21052 -10.20685 -10.20587 -10.18320 -10.16471 -9.48294 -9.48002 -7.24685 -7.24401 -7.23817 -7.23775 -7.23529 -7.23460 -1.11948 -1.08023 -1.02127 -0.92462 -0.91006 -0.88744 -0.85370 -0.84443 -0.82304 -0.78260 -0.76680 -0.74813 -0.72860 -0.66558 -0.65838 -0.63510 -0.63034 -0.61647 -0.60256 -0.59700 -0.55692 -0.54750 -0.53034 -0.51631 -0.51035 -0.49195 -0.48250 -0.47326 -0.46605 -0.45652 -0.45033 -0.44824 -0.43631 -0.43328 -0.42377 -0.42028 -0.41912 -0.41342 -0.40194 -0.39244 -0.37774 -0.37054 -0.36630 -0.35380 -0.34704 -0.33879 -0.33445 -0.33281 -0.32569 -0.30395 -0.29706 -0.28950 -0.28243 -0.27918 -0.27193 -0.26559 -0.05109 -0.04930 -0.01795 -0.01266 -0.00687 0.00222 0.00663 0.00964 0.01522 0.01969 0.02198 0.02692 0.03075 0.03165 0.03997 0.04525 0.04973 0.05079 0.05293 0.05752 0.05809 0.06213 0.07067 0.07329 0.07479 0.08006 0.08216 0.08647 0.08836 0.09081 0.09457 0.09895 0.10105 0.10425 0.10457 0.11092 0.11409 0.11678 0.11929 0.12230 0.12622 0.13113 0.13369 0.13686 0.14322 0.14375 0.14827 0.15034 0.15295 0.15732 0.15975 0.16107 0.16341 0.16699 0.17178 0.17511 0.17599 0.17861 0.18155 0.18484 0.18536 0.18960 0.19119 0.19324 0.19665 0.20123 0.20494 0.20582 0.20840 0.21017 0.21178 0.21426 0.21731 0.22158 0.22600 0.22933 0.23000 0.23198 0.23514 0.23993 0.24139 0.24509 0.24666 0.24987 0.25474 0.25484 0.26053 0.26260 0.26490 0.26999 0.27214 0.27404 0.27673 0.27732 0.28486 0.28588 0.28750 0.29153 0.29570 0.29739 0.29944 0.30244 0.30615 0.31219 0.31365 0.31743 0.32590 0.33108 0.33309 0.33851 0.34299 0.34921 0.35409 0.35479 0.35739 0.35989 0.36762 0.36968 0.37279 0.37522 0.38662 0.38819 0.39225 0.39334 0.39910 0.40240 0.40542 0.41126 0.41743 0.42147 0.42459 0.42769 0.43224 0.43650 0.43833 0.44085 0.44716 0.45341 0.45988 0.46403 0.46515 0.46820 0.47194 0.47447 0.48013 0.48369 0.48686 0.49454 0.49742 0.50218 0.51290 0.51469 0.51689 0.52517 0.52740 0.53035 0.53538 0.53628 0.53974 0.54846 0.54889 0.55387 0.55504 0.55665 0.56207 0.56556 0.56792 0.56913 0.57502 0.57940 0.58428 0.58522 0.59029 0.59473 0.59603 0.60284 0.60532 0.60624 0.61045 0.61630 0.61908 0.62177 0.62674 0.62828 0.63327 0.64007 0.64881 0.64929 0.65490 0.66251 0.66382 0.66870 0.67213 0.67521 0.68072 0.68868 0.68979 0.69573 0.70167 0.70315 0.71380 0.71496 0.72150 0.72672 0.73282 0.73549 0.73865 0.74636 0.75028 0.76010 0.76313 0.76948 0.77467 0.77999 0.78315 0.78610 0.78909 0.79601 0.79788 0.80372 0.81148 0.81784 0.82020 0.83026 0.83899 0.84613 0.85219 0.86022 0.86162 0.86721 0.86904 0.87826 0.88057 0.89397 0.89993 0.90843 0.91397 0.91629 0.92384 0.92460 0.93631 0.94050 0.94704 0.95477 0.96271 0.96718 0.97962 0.98438 0.99321 1.00066 1.00729 1.01332 1.01741 1.02557 1.02804 1.03659 1.03923 1.04534 1.05584 1.05906 1.06764 1.07480 1.07692 1.08153 1.09028 1.09822 1.10021 1.10230 1.10885 1.11103 1.11884 1.12005 1.12893 1.13505 1.13795 1.14191 1.14611 1.15139 1.15233 1.15723 1.16404 1.17438 1.17704 1.17854 1.18175 1.18513 1.19013 1.19372 1.20171 1.20518 1.20925 1.21166 1.21919 1.22318 1.22549 1.22935 1.23137 1.23375 1.23709 1.24658 1.25544 1.25747 1.26070 1.26725 1.27615 1.27818 1.28242 1.28878 1.28993 1.30259 1.30411 1.30805 1.31180 1.31801 1.31837 1.33046 1.33183 1.33705 1.34301 1.34675 1.34984 1.35453 1.36327 1.36692 1.37647 1.37789 1.38875 1.39688 1.40307 1.40839 1.40980 1.41333 1.41838 1.42786 1.43187 1.43993 1.44456 1.45179 1.46003 1.46718 1.46960 1.47484 1.48540 1.49092 1.50615 1.51232 1.51362 1.51922 1.52556 1.52837 1.53514 1.54440 1.55264 1.55928 1.56365 1.56793 1.57914 1.58981 1.60132 1.60706 1.60990 1.61268 1.62149 1.62272 1.63639 1.64839 1.65581 1.66285 1.66645 1.67667 1.67918 1.69098 1.69286 1.70500 1.71425 1.71926 1.72433 1.72811 1.74391 1.75653 1.77010 1.77844 1.78465 1.79914 1.80230 1.80622 1.81168 1.83435 1.84297 1.84747 1.85864 1.86617 1.88433 1.88956 1.89673 1.90921 1.91589 1.92272 1.93706 1.93898 1.94828 1.95616 1.96175 1.97424 1.98720 1.99355 2.01029 2.01899 2.02063 2.03528 2.04544 2.04899 2.05912 2.07084 2.07772 2.09139 2.09608 2.09762 2.10250 2.11370 2.11903 2.12683 2.13423 2.14549 2.15361 2.16198 2.16991 2.18041 2.18562 2.18920 2.19959 2.20511 2.20621 2.22108 2.23229 2.24083 2.25144 2.25950 2.26306 2.27631 2.29785 2.29895 2.30627 2.31800 2.33261 2.34036 2.34907 2.35669 2.37124 2.37673 2.38006 2.38872 2.39987 2.40401 2.41657 2.42619 2.43382 2.44407 2.45615 2.46937 2.48664 2.49706 2.51662 2.52012 2.53929 2.54710 2.57031 2.57260 2.58796 2.60704 2.62898 2.64578 2.66536 2.66835 2.67662 2.69698 2.71704 2.73407 2.73916 2.74502 2.74610 2.76792 2.79052 2.79328 2.79690 2.80881 2.81621 2.82466 2.83196 2.84496 2.85506 2.85799 2.86216 2.86837 2.87169 2.88241 2.88406 2.89498 2.90183 2.90815 2.91228 2.91788 2.93719 2.94096 2.94693 2.95755 2.95885 2.96739 2.97779 2.98757 2.99127 2.99845 3.01373 3.02612 3.02920 3.04323 3.05993 3.07087 3.07720 3.08416 3.09689 3.10340 3.12743 3.13019 3.13793 3.14209 3.15510 3.15577 3.16781 3.17330 3.18066 3.18804 3.19908 3.20500 3.21111 3.21521 3.22241 3.23173 3.23676 3.24791 3.24936 3.25185 3.27362 3.28202 3.29688 3.29869 3.30297 3.30989 3.31571 3.32585 3.33169 3.35079 3.35202 3.36725 3.37337 3.37983 3.38455 3.38885 3.39907 3.40737 3.41257 3.41416 3.42512 3.45129 3.45488 3.45785 3.47853 3.48933 3.49984 3.50509 3.50983 3.52103 3.54995 3.55604 3.57824 3.58123 3.58296 3.59664 3.60577 3.61360 3.62854 3.64625 3.65097 3.65681 3.66479 3.67480 3.68866 3.69895 3.70262 3.71667 3.72823 3.74024 3.75923 3.78408 3.78489 3.79528 3.80397 3.82155 3.83168 3.83598 3.85059 3.86960 3.89008 3.89203 3.90501 3.91822 3.94027 3.95339 3.96587 3.98711 3.99783 4.00635 4.03125 4.03426 4.05610 4.06253 4.06532 4.07686 4.08636 4.10550 4.10924 4.11956 4.14430 4.15000 4.15252 4.17032 4.17363 4.18931 4.19267 4.20280 4.21665 4.22797 4.23980 4.24612 4.25177 4.26238 4.26922 4.29430 4.30197 4.31818 4.32524 4.33193 4.33724 4.34366 4.35475 4.36488 4.37623 4.38470 4.39862 4.40401 4.40874 4.42169 4.42561 4.43509 4.44800 4.45706 4.46702 4.48239 4.49527 4.50945 4.51634 4.53702 4.53828 4.54081 4.55617 4.56517 4.57525 4.58055 4.59290 4.60749 4.61756 4.63205 4.64672 4.65182 4.66196 4.67555 4.69354 4.70442 4.72085 4.72916 4.74336 4.77745 4.78226 4.80030 4.84715 4.87359 4.87503 4.90451 4.91516 4.92125 4.92960 4.94480 4.95981 4.97572 5.02770 5.04840 5.09413 5.11398 5.13081 5.14465 5.14606 5.19279 5.23572 5.24642 5.25178 5.26104 5.27352 5.27862 5.29213 5.31659 5.33840 5.37357 5.41057 5.42253 5.43943 5.46011 5.47730 5.49574 5.52091 5.52440 5.54849 5.57036 5.59703 5.64206 5.64754 5.70540 5.71160 5.74245 5.74878 5.75965 5.77956 5.80030 5.80648 5.81881 5.83587 5.84377 5.84732 5.86514 5.88543 5.91447 5.93507 5.95027 5.96734 5.99213 6.04083 6.08140 6.12309 6.14105 6.16390 6.21768 6.24423 6.42379 6.48704 6.52602 6.54566 6.57321 6.68288 6.74455 7.08221 7.10733 7.14040 7.16704 7.17905 7.18539 7.19318 7.20629 7.24684 7.25670 7.26853 7.28569 7.29736 7.32403 7.34833 7.36300 7.37490 7.38851 7.39578 7.40727 7.41788 7.42354 7.43414 7.44723 7.45253 7.48390 7.51239 7.57045 7.58224 7.60520 7.60836 7.62256 7.65892 7.69480 7.73197 7.79159 7.80589 7.81401 7.83235 7.84042 7.84999 7.88478 7.89328 7.91290 7.93224 7.95487 7.96391 7.98445 8.00886 8.03831 8.09259 8.11403 8.12575 8.14857 8.23779 8.25351 8.26371 8.27528 8.30955 8.34241 8.38539 8.40969 8.43980 8.45063 8.64491 8.68195 8.71266 8.79809 8.86261 9.34615 10.02680 10.10732 10.19291 10.45337 10.50343 10.53126 10.55991 10.58758 10.67631 10.71177 10.79949 10.91804 10.99414 11.09331 11.29101 11.49036 12.29267 14.51000 14.52876 14.56091 14.60606 14.63840 14.67541 14.91342 14.96576 15.03959 15.31692 23.97682 24.29058 24.39250 24.45224 24.47049 24.50963 24.56685 24.90129 24.93001 24.98742 25.15108 25.31660 25.37859 25.75676 26.02643 26.24673 27.09744 27.31212 28.09630 28.47139 36.18070 36.22995 36.34099 50.35939 50.37363 216.03210 216.13459 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 Cl Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.577879 -0.292627 -0.450608 -0.695476 -0.434986 -0.504658 -0.872010 0.911020 0.229660 -0.272132 -0.132922 0.368819 -0.264816 -0.609375 0.852220 -0.119731 -1.020667 -0.710141 0.431242 1.177508 0.464333 0.132600 0.179057 0.166785 0.203656 0.174774 0.182850 0.134491 0.173916 0.156267 0.143240 0.171409 0.155571 0.152529 0.216753 0.179327 -0.00000 1.9412 1.0766 -2.6415 3.4504 -156.6096 -133.5119 -134.3529 -8.8371 0.1754 -1.6373 -15.1181 7.9796 7.1386 -8.8371 0.1754 -1.6373 47.3756 8.5181 -17.5492 1.6118 48.4785 21.9006 9.5585 4.3448 -6.5207 10.9484 -7703.7943 -1809.3378 -1320.7860 -223.4060 -161.4659 -39.4283 4.0657 22.2482 19.6229 -1581.7597 -1377.7846 -522.1324 -4.5307 7.5729 -20.0116 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS4 PAULAPLA 2021-08-17T00:00:00.000 0 Single Point etaconazole_RS CONF91 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.987191 RMSD=8.504e-09 Dipole=-0.0093276,-1.1674535,0.6926134 Quadrupole=4.7394357,-8.4748456,3.73541,8.1097395,1.9156234,-3.9949375 PG=C01 [X(C14H15Cl2N3O2)] 0 0.5979406132 -0.1281160173 -2.5076872108 0 3.8616014441 -3.8458036969 -0.3891525599 0 -1.4301540781 0.375241757 -0.2962278187 0 -0.7022324095 0.4945782456 1.8508564093 0 -0.6560896116 2.9856011124 0.4432333192 0 -1.2992704204 3.5807629276 -0.595097875 0 -2.1162177886 4.3287436687 1.3805867301 0 -0.2767745765 0.5429075387 0.484314162 0 -2.355690831 -0.4086319857 0.4730011575 0 -2.0847223714 0.1055811219 1.8866166952 0 0.3201328332 1.938867408 0.2228377843 0 0.7649717377 -0.5573376831 0.2277312011 0 -3.7578659427 -0.1850644007 -0.0610717875 0 -3.9181338283 -0.6670071224 -1.5050989247 0 1.2011608716 -0.9167836291 -1.0560419661 0 1.3293234148 -1.2378075752 1.3112094208 0 2.1459153876 -1.9225393982 -1.2498749511 0 2.2763794147 -2.2420839169 1.144270937 0 -1.1637835532 3.4436533424 1.6105056964 0 2.6734678328 -2.5778165124 -0.1442893707 0 -2.1582625868 4.375900663 0.0180468969 0 -2.0754099449 -1.469147649 0.3946789816 0 -2.7002385866 0.9817338908 2.1160737362 0 -2.2186143733 -0.655524081 2.6574469437 0 0.6624218831 2.0202909339 -0.8055332272 0 1.1652298481 2.0774522259 0.8989928344 0 -3.980682886 0.8844641801 0.0093284755 0 -4.4610517633 -0.7082560553 0.5973530375 0 -3.2216798333 -0.1418318965 -2.1615678571 0 -3.7167827731 -1.7396444835 -1.5871411326 0 -4.9334707263 -0.4871065115 -1.8661742815 0 1.0036774734 -0.9680325903 2.3066601465 0 2.4612570812 -2.1861637561 -2.2497678109 0 2.6964716281 -2.756997197 1.998121882 0 -0.8145211787 3.0989992907 2.5704344445 0 -2.831512786 5.0151236804 -0.5322653494