Gaussian 16 GINC-DEPAZ15 VALENTIN Optimization DDT/ CONF1 gas EM64L-G16RevC.01 11-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 89 89 512 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C14H9Cl5)] C1[X(C14H9Cl5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 345.41479999999984 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4888,2.0001,-1.7551;1.4879,2.9912,.7273;-1.3317,3.0677,.2151;4.7743,-2.8154,-.2088;-5.089,-2.43,-.0798;-.013,.7366,.6592;1.1871,-.1578,.4239;-1.3172,.0072,.4023;.1384,2.1131,-.0227;2.2413,-.1591,1.3302;-2.0035,-.0157,-.8074;1.2606,-1.0054,-.6764;-1.8305,-.7405,1.4581;3.3491,-.97,1.1442;-3.1605,-.764,-.9576;2.3611,-1.8194,-.8786;-2.9833,-1.4942,1.3238;3.4032,-1.7956,.0344;-3.6463,-1.5016,.1078;-.0217,.9935,1.7229;2.2048,.4806,2.2025;-1.6574,.5537,-1.6571;.4435,-1.0536,-1.3831;-1.3157,-.7423,2.4114;4.1603,-.9606,1.8587;-3.6833,-.7664,-1.9038;2.4047,-2.4746,-1.7373;-3.3631,-2.0661,2.1588; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5086704/Gau-29949.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5086704/" chk=/home/valentin/Almacen/Insecticides/G3/DDT/gaussian/gas/CONF1/opt-b3lyp-pop #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 DDT/ CONF1 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 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 6 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 9 9 9 18 19 7 8 9 20 10 12 11 13 14 21 15 22 16 23 17 24 18 25 19 26 18 27 19 28 1.7711 1.7761 1.7689 1.726 1.7258 1.5151 1.5163 1.5436 1.0944 1.3902 1.3909 1.3909 1.3919 1.3854 1.0824 1.3861 1.0799 1.3837 1.0813 1.3838 1.0834 1.3843 1.081 1.3839 1.081 1.3857 1.081 1.385 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 9 6 6 10 6 6 11 1 1 1 2 2 3 7 7 14 8 8 15 7 7 16 8 8 17 10 10 18 11 11 19 12 12 18 13 13 19 4 4 14 5 5 15 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 9 20 9 20 20 10 12 12 11 13 13 2 3 6 3 6 6 14 21 21 15 22 22 16 23 23 17 24 24 18 25 25 19 26 26 18 27 27 19 28 28 14 16 16 15 17 17 111.778 112.3447 107.206 116.0089 105.707 102.7608 120.0005 121.6264 118.3662 125.4262 116.5576 117.9638 107.114 109.289 113.2425 107.9327 109.1978 109.8981 121.2947 119.9482 118.7569 120.9948 121.1677 117.836 121.0687 120.284 118.6366 121.7444 119.5458 118.7086 119.2036 120.4151 120.381 119.8274 119.9833 120.1886 119.4565 120.3097 120.2319 119.1387 120.3896 120.4711 119.7598 119.6329 120.6051 119.771 119.8983 120.3303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 20 20 7 7 9 9 20 20 7 7 7 8 8 8 20 20 20 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 7 7 21 21 8 8 22 22 7 7 23 23 8 8 24 24 10 10 25 25 11 11 26 26 12 12 27 27 13 13 28 28 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 10 12 10 12 10 12 11 13 11 13 11 13 1 2 3 1 2 3 1 2 3 14 21 14 21 16 23 16 23 15 22 15 22 17 24 17 24 18 25 18 25 19 26 19 26 18 27 18 27 19 28 19 28 4 16 4 16 5 17 5 17 4 14 4 14 5 15 5 15 -135.8215 43.2067 91.7421 -89.2297 -20.4236 158.6046 -92.3514 84.951 38.2257 -144.472 151.337 -31.3607 54.2732 -64.9797 176.8065 -76.0343 164.7127 46.499 169.1717 49.9188 -68.295 179.7468 -0.1224 0.6872 -179.182 -179.8746 -1.084 -0.8311 177.9595 177.0441 -3.4122 -0.2239 179.3198 -177.1949 2.3961 0.3164 179.9074 -0.114 -179.9206 179.7567 -0.0498 0.0228 179.7271 -179.5357 0.1686 0.4011 179.9054 -178.4091 1.0953 -0.2033 -179.9454 -179.7977 0.4603 -179.8055 -0.3358 0.0011 179.4708 179.861 0.0968 0.1573 -179.6069 179.6649 0.1945 0.1602 -179.3102 -179.7723 -0.0085 -0.0305 179.7333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 531 A 512 A 841 531 2049.0840410958 28 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= 512 RedAO= T EigKep= 1.41D-06 NBF= 512 NBsUse= 507 1.00D-06 EigRej= 9.35D-07 NBFU= 507 Berny optimization. local minimum Step number 12 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00635 0.01191 0.01633 0.01702 0.02221 0.02233 0.02247 0.02257 0.02262 0.02267 0.02274 0.02278 0.02286 0.02288 0.02290 0.02293 0.02294 0.02298 0.02299 0.02331 0.05258 0.05635 0.06246 0.09446 0.09724 0.15470 0.15777 0.15993 0.16000 0.16005 0.16010 0.16026 0.16072 0.16958 0.18975 0.21982 0.22012 0.22563 0.23050 0.23172 0.24101 0.24981 0.24992 0.25256 0.25821 0.26167 0.27214 0.28044 0.28356 0.29965 0.30172 0.31213 0.32864 0.32949 0.34391 0.35591 0.35627 0.35869 0.35871 0.35875 0.35907 0.35936 0.36146 0.40826 0.42558 0.43394 0.43499 0.44190 0.45818 0.47372 0.47742 0.48040 0.48076 0.48248 0.48493 0.48907 0.49981 -9.28707856e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 3.41252 3.42421 3.40993 3.32115 3.32116 2.88357 2.88412 2.94811 2.06438 2.64054 2.64092 2.64129 2.64298 2.63053 2.04803 2.63161 2.04150 2.62821 2.04403 2.62861 2.05002 2.62733 2.04519 2.62707 2.04545 2.62999 2.04524 2.62772 2.04529 1.96236 1.97309 1.86405 2.02052 1.84313 1.77822 2.08590 2.12911 2.06796 2.17942 2.04134 2.06163 1.87347 1.90257 1.98542 1.88449 1.90198 1.91309 2.11654 2.09017 2.07646 2.11254 2.10638 2.06413 2.11250 2.09721 2.07342 2.12242 2.08854 2.07222 2.07680 2.10819 2.09819 2.08572 2.10194 2.09553 2.08116 2.10611 2.09590 2.07671 2.10772 2.09874 2.08632 2.08551 2.11132 2.08805 2.08780 2.10733 -2.30423 0.81428 1.65108 -1.51360 -0.29042 2.82809 -1.50106 1.59666 0.80350 -2.38197 2.75572 -0.42975 0.97638 -1.11309 3.11123 -1.32317 2.87054 0.81168 2.97026 0.88079 -1.17808 3.12791 -0.01955 0.00860 -3.13886 -3.13210 -0.00139 -0.01337 3.11734 3.09724 -0.06217 -0.00000 3.12377 -3.09456 0.04272 0.00621 -3.13969 0.00236 -3.13968 -3.13341 0.00774 -0.00591 3.13272 -3.13011 0.00853 0.00708 -3.14079 -3.12377 0.01154 -0.00635 3.14132 3.13951 0.00400 3.14156 -0.00893 0.00041 3.13311 -3.13953 0.00580 0.00501 -3.13284 3.13698 0.00429 0.00164 -3.13106 -3.13763 0.00023 -0.00209 3.13577 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 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-0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00002 0.00005 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00003 -0.00002 -0.00001 -0.00000 -0.00028 -0.00032 -0.00030 -0.00034 -0.00029 -0.00033 -0.00001 0.00002 0.00003 0.00001 0.00005 0.00005 -0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00002 0.00001 0.00002 0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00009 -0.00009 -0.00005 -0.00005 0.00010 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00006 -0.00002 0.00006 -0.00008 0.00001 -0.00003 0.00004 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00003 0.00002 0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00010 -0.00001 -0.00003 0.00006 -0.00001 0.00007 0.00004 0.00005 -0.00000 0.00001 -0.00007 -0.00006 -0.00005 -0.00004 -0.00007 -0.00004 -0.00003 -0.00007 -0.00000 0.00001 -0.00003 0.00005 0.00011 -0.00003 0.00003 -0.00006 -0.00009 0.00003 -0.00000 -0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00000 0.00004 0.00003 -0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00003 -0.00000 0.00000 0.00003 -0.00002 -0.00005 -0.00000 -0.00004 -0.00003 -0.00000 -0.00003 -0.00001 0.00001 0.00004 0.00001 0.00004 0.00004 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00007 -0.00007 -0.00006 -0.00004 0.00008 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00003 -0.00005 0.00008 -0.00003 0.00002 -0.00005 0.00006 -0.00005 -0.00001 0.00004 -0.00004 -0.00000 -0.00004 0.00000 -0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00011 -0.00002 -0.00006 0.00004 -0.00003 0.00007 -0.00024 -0.00027 -0.00031 -0.00033 -0.00036 -0.00039 -0.00006 -0.00001 -0.00004 -0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00004 0.00010 -0.00005 0.00001 -0.00006 -0.00009 0.00004 0.00001 -0.00004 0.00000 -0.00001 0.00003 0.00004 -0.00000 0.00001 -0.00002 0.00005 0.00004 -0.00000 -0.00002 0.00000 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00000 -0.00000 -0.00002 0.00000 0.00002 0.00004 -0.00002 -0.00004 -0.00001 -0.00003 -0.00002 -0.00000 -0.00003 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00003 0.00001 0.00001 -0.00001 3.41254 3.42419 3.40996 3.32108 3.32109 2.88351 2.88408 2.94820 2.06439 2.64054 2.64092 2.64128 2.64301 2.63052 2.04803 2.63161 2.04151 2.62821 2.04403 2.62859 2.05002 2.62735 2.04519 2.62707 2.04545 2.62999 2.04524 2.62774 2.04529 1.96239 1.97304 1.86413 2.02049 1.84315 1.77818 2.08595 2.12906 2.06795 2.17947 2.04130 2.06162 1.87344 1.90257 1.98540 1.88449 1.90199 1.91313 2.11654 2.09016 2.07647 2.11254 2.10637 2.06414 2.11251 2.09720 2.07343 2.12241 2.08854 2.07223 2.07682 2.10819 2.09817 2.08573 2.10193 2.09551 2.08116 2.10611 2.09589 2.07672 2.10772 2.09873 2.08633 2.08552 2.11130 2.08806 2.08781 2.10731 -2.30434 0.81427 1.65102 -1.51356 -0.29045 2.82816 -1.50130 1.59639 0.80320 -2.38230 2.75536 -0.43014 0.97631 -1.11311 3.11118 -1.32320 2.87056 0.81167 2.97024 0.88082 -1.17807 3.12796 -0.01945 0.00855 -3.13886 -3.13216 -0.00148 -0.01333 3.11735 3.09721 -0.06217 -0.00001 3.12380 -3.09453 0.04272 0.00623 -3.13972 0.00241 -3.13964 -3.13341 0.00772 -0.00591 3.13273 -3.13014 0.00850 0.00705 -3.14082 -3.12377 0.01154 -0.00637 3.14132 3.13953 0.00404 3.14154 -0.00897 0.00041 3.13308 -3.13955 0.00580 0.00498 -3.13285 3.13699 0.00432 0.00164 -3.13103 -3.13760 0.00024 -0.00207 3.13576 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.000714 0.000194 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.048975e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 6 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 9 9 9 18 19 7 8 9 20 10 12 11 13 14 21 15 22 16 23 17 24 18 25 19 26 18 27 19 28 1.8058 1.812 1.8045 1.7575 1.7575 1.5259 1.5262 1.5601 1.0924 1.3973 1.3975 1.3977 1.3986 1.392 1.0838 1.3926 1.0803 1.3908 1.0817 1.391 1.0848 1.3903 1.0823 1.3902 1.0824 1.3917 1.0823 1.3905 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 9 6 6 10 6 6 11 1 1 1 2 2 3 7 7 14 8 8 15 7 7 16 8 8 17 10 10 18 11 11 19 12 12 18 13 13 19 4 4 14 5 5 15 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 9 20 9 20 20 10 12 12 11 13 13 2 3 6 3 6 6 14 21 21 15 22 22 16 23 23 17 24 24 18 25 25 19 26 26 18 27 27 19 28 28 14 16 16 15 17 17 112.4352 113.0497 106.8022 115.7673 105.6036 101.8846 119.5131 121.9888 118.4852 124.8717 116.9601 118.1224 107.3422 109.0091 113.7561 107.9731 108.9755 109.6121 121.269 119.7578 118.9724 121.0396 120.6869 118.2659 121.0374 120.1615 118.7982 121.6055 119.6645 118.7295 118.9921 120.7902 120.2177 119.5028 120.4322 120.0648 119.2417 120.6712 120.0861 118.9868 120.7633 120.249 119.5376 119.4908 120.9697 119.6365 119.6221 120.741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 9 20 20 7 7 9 9 20 20 7 7 7 8 8 8 20 20 20 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 7 7 21 21 8 8 22 22 7 7 23 23 8 8 24 24 10 10 25 25 11 11 26 26 12 12 27 27 13 13 28 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 10 12 10 12 10 12 11 13 11 13 11 13 1 2 3 1 2 3 1 2 3 14 21 14 21 16 23 16 23 15 22 15 22 17 24 17 24 18 25 18 25 19 26 19 26 18 27 18 27 19 28 19 28 4 16 4 16 5 17 5 17 4 14 4 14 5 15 5 -132.0224 46.6549 94.5999 -86.7227 -16.6399 162.0374 -86.0042 91.4817 46.0373 -136.4768 157.8911 -24.6231 55.9422 -63.7756 178.2602 -75.8121 164.4701 46.5059 170.1832 50.4655 -67.4987 179.2163 -1.1199 0.4926 -179.8436 -179.4563 -0.0798 -0.7658 178.6106 177.459 -3.5619 -0.0002 178.9789 -177.3054 2.4476 0.3559 -179.8911 0.1353 -179.8903 -179.5311 0.4433 -0.3386 179.4919 -179.3418 0.4887 0.4059 -179.9541 -178.9789 0.6611 -0.364 179.9845 179.8808 0.2292 179.9983 -0.5116 0.0237 179.5139 -179.8816 0.3324 0.2872 -179.4988 179.7359 0.2455 0.0938 -179.3966 -179.773 0.013 -0.1196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0390255423 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.41479999999984 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215.80189 215.81962 215.91743 1-A. 0.0712 -0.1309 -0.9738 0.9851 -156.5906 -155.2853 -135.4175 -0.6536 3.6474 -1.1183 -7.4928 -6.1875 13.6803 -0.6536 3.6474 -1.1183 -15.8120 16.2587 3.6459 3.0556 35.9912 -9.5525 1.5500 -1.4982 1.8477 9.7650 -7237.6316 -3707.8457 -853.5480 -8.3206 83.1913 -3.5444 -16.9457 6.5352 5.9422 -1816.8589 -1247.0873 -744.6873 4.5757 -23.1945 -16.5351 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.41479999999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4175,2.0813,-1.7788;1.5068,3.0113,.7597;-1.3843,3.0781,.3188;4.8466,-2.8191,-.2564;-5.1642,-2.4203,-.0381;-.0061,.7187,.6561;1.2089,-.1679,.3988;-1.3231,-.013,.4121;.1174,2.1293,.0013;2.2375,-.2169,1.3433;-1.9574,-.1245,-.8284;1.3176,-.9608,-.7468;-1.9028,-.658,1.5093;3.3548,-1.0253,1.1535;-3.1334,-.8568,-.9703;2.4291,-1.7701,-.9559;-3.0731,-1.3995,1.3843;3.4423,-1.7934,-.0021;-3.6818,-1.4927,.1376;.0012,.9634,1.7207;2.1732,.3876,2.2405;-1.5546,.3704,-1.7001;.5267,-.9609,-1.4847;-1.4325,-.5865,2.4843;4.1462,-1.0586,1.8909;-3.6209,-.9299,-1.9339;2.5075,-2.3813,-1.8457;-3.5098,-1.8934,2.2427; 0.000000 2.914640 0.000000 2.939353 2.925288 0.000000 6.778518 6.795562 8.598306 0.000000 7.379058 8.639498 6.681849 10.021083 0.000000 2.822170 2.748747 2.753118 6.074304 6.077908 0.000000 3.229100 3.213383 4.155357 4.548737 6.773543 1.525919 0.000000 3.495109 4.156355 3.093022 6.810754 4.555426 1.526210 2.536793 0.000000 1.805827 1.812011 1.804456 6.849675 6.971104 1.560074 2.574174 2.614053 0.000000 4.282688 3.360882 5.002387 4.017140 7.845325 2.526190 1.397312 3.686062 3.435182 0.000000 3.377785 4.935202 3.449806 7.340434 4.022269 2.592720 3.396105 1.397713 3.173840 4.724657 0.000000 3.336070 4.252349 4.974709 4.018415 6.681776 2.557512 1.397514 3.035583 3.398335 2.401706 3.381054 0.000000 4.868234 5.064708 3.955306 7.303591 4.017052 2.494175 3.340114 1.398605 3.758302 4.167125 2.398449 3.943728 0.000000 5.184247 4.456870 6.323978 2.725977 8.714297 3.818965 2.430928 4.843261 4.664692 1.392019 5.740948 2.786652 5.282425 0.000000 4.679254 6.283819 4.494888 8.248686 2.727211 3.860973 4.604883 2.429031 4.519819 5.882977 1.392590 4.457838 2.775309 6.829027 0.000000 4.422364 5.162936 6.298563 2.726507 7.676161 3.837078 2.427264 4.363302 4.633133 2.781309 4.686765 1.390787 5.106865 2.421016 5.637045 0.000000 5.857109 6.389086 4.902648 8.211427 2.727301 3.797801 4.563262 2.435175 4.954257 5.440847 2.786828 4.900209 1.390999 6.442858 2.417109 5.990657 0.000000 5.226781 5.235569 6.865119 1.757477 8.629375 4.316866 2.791262 5.103989 5.142217 2.397249 5.711801 2.400475 5.669560 1.390323 6.712293 1.391733 6.672864 0.000000 5.766376 6.898899 5.118927 8.639909 1.757481 4.320869 5.073728 2.797948 5.250909 6.174167 2.403893 5.104835 2.396483 7.124907 1.390184 6.214203 1.390529 7.131835 0.000000 3.697203 2.717359 2.890799 6.457048 6.420633 1.092422 2.117909 2.102291 2.080666 2.556685 3.393788 3.394681 2.509807 3.939905 4.514474 4.531136 3.892017 4.733798 4.701442 0.000000 4.701713 3.085579 4.856734 4.864552 8.180131 2.714750 2.151812 3.965885 3.503460 1.083769 5.171361 3.387391 4.271113 2.138643 6.326024 3.865041 5.608079 3.375852 6.499206 2.306405 0.000000 2.612040 4.732543 3.381739 7.296069 4.855881 2.840876 3.511739 2.159144 2.963811 4.897709 1.080317 3.306111 3.388118 5.847478 2.128682 4.583214 3.866786 5.703901 3.372464 3.804481 5.424556 0.000000 3.058339 4.666470 4.818454 4.860352 6.050540 2.772680 2.154534 2.813940 3.453267 3.387921 2.702039 1.081653 3.867641 3.868095 3.697576 2.133924 4.624072 3.375190 4.541643 3.775393 4.290316 2.480055 0.000000 5.358467 4.955534 4.256801 7.205697 4.863226 2.660880 3.391330 2.152853 3.992850 3.861024 3.385659 4.259440 1.084827 4.988120 3.860075 5.305453 2.135977 5.603748 3.374549 2.245147 3.742923 4.294115 4.441991 0.000000 6.101555 4.980975 7.083078 2.863692 9.605142 4.682471 3.412844 5.761408 5.473999 2.156709 6.746947 3.868895 6.074280 1.082266 7.824338 3.399900 7.245028 2.149160 8.033708 4.615011 2.471071 6.887448 4.950275 5.629967 0.000000 5.039859 7.005822 5.112807 8.836324 2.863136 4.742607 5.417489 3.409443 5.203730 6.750520 2.153577 5.079218 3.857684 7.628944 1.082403 6.185835 3.395825 7.373320 2.147532 5.482752 7.261800 2.452527 4.171934 4.942427 8.658719 0.000000 4.928223 6.072006 7.045244 2.861643 7.881865 4.710311 3.409344 5.037883 5.428576 3.863575 5.105206 2.154374 5.803185 3.398802 5.908512 1.082294 6.522232 2.149061 6.559785 5.494324 4.947291 4.908549 2.464019 6.123183 4.289216 6.298483 0.000000 6.884373 7.170896 5.738869 8.771054 2.866415 4.649338 5.351975 3.415957 5.861999 6.054087 3.869144 5.754192 2.155553 7.004488 3.396947 6.746638 1.082321 7.306227 2.149721 4.556467 6.123754 4.949048 5.572830 2.466143 7.709429 4.287740 7.291150 0.000000 C14H9Cl5 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 0 345.41479999999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4178,2.0889,1.8298;-1.475,3.0474,-.7116;1.4134,3.0716,-.2488;-4.903,-2.7411,.248;5.1137,-2.4808,.1064;.0051,.7335,-.6091;-1.224,-.1374,-.3657;1.31,-.0177,-.3593;-.1037,2.1422,.0523;-2.2461,-.1671,-1.3181;1.9333,-.1447,.8852;-1.3523,-.9348,.7748;1.8889,-.665,-1.4557;-3.3759,-.9608,-1.1409;3.0979,-.894,1.0319;-2.4765,-1.7297,.9712;3.0477,-1.4234,-1.326;-3.4827,-1.7338,.0098;3.6457,-1.5317,-.0753;.0092,.9839,-1.6724;-2.1667,.4412,-2.2115;1.5309,.3511,1.7566;-.5671,-.9499,1.5185;1.4269,-.5817,-2.4337;-4.1621,-.9792,-1.8844;3.577,-.9791,1.9987;-2.57,-2.3444,1.8571;3.484,-1.9187,-2.1837; 0.2764894 0.1568241 0.1138581 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= 520 519 519 519 520 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 512 RedAO= T EigKep= 1.06D-06 NBF= 512 NBsUse= 508 1.00D-06 EigRej= 9.23D-07 NBFU= 508 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= 520 519 519 519 520 MxSgAt= 28 MxSgA2= 28. 1 2.80119194e-02 -5.14905210e-02 -3.83121510e-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 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.002736481 -0.001080055 -0.017267716 0.012920378 0.008501899 0.008174509 -0.014484089 0.009296181 0.002806305 0.011699225 -0.008585425 -0.001999076 -0.012267654 -0.008021489 -0.001419789 -0.000500770 -0.001726379 0.004359912 -0.000406909 -0.000756768 0.000948592 0.000115548 0.000573122 0.000357756 -0.000279145 -0.004135508 0.002146561 0.000213121 0.002202136 0.004891984 0.001826611 0.001846796 -0.004716505 -0.003897458 -0.001282911 -0.003521808 0.001967625 -0.000318443 0.004630729 0.003203378 0.000951004 0.004350763 -0.001856560 0.001032654 -0.005121988 -0.001052408 -0.002759553 -0.004726457 -0.000778190 -0.002324621 0.004861783 -0.004537223 0.003746315 0.000641999 0.005234312 0.003216572 0.000667696 0.000129812 0.000120354 -0.000917701 -0.000276465 0.000877103 0.000460122 0.000540753 0.000324852 0.000310609 -0.000499467 0.000648451 -0.000361523 0.000546339 0.000006427 0.001029876 0.001027117 -0.000424974 0.000453801 -0.000957324 -0.000307802 -0.000811010 0.000499591 -0.000863737 -0.000725759 -0.000866628 -0.000756201 0.000496334 0.017267716 0.004515264 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2840.19156996266 -2840.19158675971 -0.000016797049 -2840.19158677493 -0.000000015223 -2840.19158692181 -0.000000146876 -2840.19158692839 -0.000000006581 -2840.19158693031 -0.000000001914 -2840.19158693050 -0.000000000193 -2840.19158693026 0.000000000242 -2840.19158693030 -0.000000000041 -2840.19158693037 -0.000000000068 -2840.19158693034 0.000000000027 -2840.19158693 11 2.832367383558e+03 -1.077194887480e+04 3.072854709744e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246150573 LenY= 4245868081 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) PT63387.300S 2023-05-11T17:16:03.000 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 Cl Cl Cl Cl Cl C C C C C C C C C C C C C C H H H H H H H H H -0.300120 -0.042291 0.043279 0.403719 0.400144 -0.227922 0.612715 0.520380 0.168326 -0.302555 -0.543414 -0.624803 -0.404616 -0.637126 -0.536155 -0.534290 -0.551058 0.621610 0.647118 0.176102 0.127556 0.135722 0.149029 0.114299 0.147166 0.145196 0.145213 0.146774 -0.00000 -101.57984 -101.57678 -101.57651 -101.56341 -101.56292 -10.37668 -10.25291 -10.25290 -10.24126 -10.21550 -10.21305 -10.20382 -10.20325 -10.20319 -10.20304 -10.20200 -10.20198 -10.20144 -10.20139 -9.49484 -9.49158 -9.49141 -9.47796 -9.47748 -7.25997 -7.25682 -7.25662 -7.24922 -7.24904 -7.24595 -7.24572 -7.24572 -7.24561 -7.24256 -7.24206 -7.23281 -7.23245 -7.23234 -7.23196 -0.95869 -0.91110 -0.90817 -0.87048 -0.85544 -0.85010 -0.84574 -0.80803 -0.78019 -0.77805 -0.75270 -0.71755 -0.65033 -0.64119 -0.63088 -0.61957 -0.59521 -0.54463 -0.53374 -0.51657 -0.50024 -0.49339 -0.48746 -0.48103 -0.47817 -0.46701 -0.45527 -0.45096 -0.43955 -0.42267 -0.41386 -0.41028 -0.40021 -0.38489 -0.38276 -0.37586 -0.36451 -0.35933 -0.35158 -0.34643 -0.33842 -0.33137 -0.32797 -0.32611 -0.32548 -0.31744 -0.28425 -0.28193 -0.27049 -0.25547 -0.06457 -0.04660 -0.04340 -0.03667 -0.03347 -0.02354 -0.01458 -0.00771 0.00197 0.00558 0.00751 0.01032 0.01855 0.02685 0.03440 0.04000 0.04207 0.04281 0.04974 0.05397 0.05983 0.06324 0.06798 0.06969 0.07460 0.07690 0.08794 0.08978 0.09256 0.09316 0.09620 0.10089 0.10572 0.11144 0.11259 0.11452 0.11566 0.11661 0.12279 0.12329 0.12542 0.13055 0.13185 0.13582 0.13908 0.14498 0.14670 0.15134 0.15323 0.15640 0.16217 0.16309 0.16678 0.16997 0.17213 0.17302 0.18098 0.18550 0.18765 0.19244 0.19398 0.19885 0.20113 0.20377 0.20781 0.21438 0.21573 0.21813 0.21834 0.22047 0.22302 0.22645 0.23467 0.23630 0.23940 0.24148 0.24639 0.24720 0.24961 0.25629 0.25981 0.26409 0.26993 0.27130 0.27673 0.28268 0.28549 0.29023 0.29250 0.29717 0.30437 0.30781 0.31131 0.31534 0.32059 0.32666 0.33691 0.33975 0.34624 0.34825 0.35808 0.36399 0.38349 0.41629 0.42666 0.43142 0.43446 0.44188 0.44347 0.45107 0.45811 0.45957 0.46981 0.47468 0.47689 0.48285 0.49046 0.49388 0.49701 0.50277 0.50389 0.51160 0.51340 0.52295 0.52687 0.53374 0.53680 0.54670 0.55102 0.56196 0.57211 0.57523 0.57674 0.58217 0.58464 0.59072 0.60398 0.60800 0.61328 0.61938 0.63660 0.64160 0.64768 0.66010 0.66585 0.67138 0.67209 0.67559 0.68322 0.68881 0.69812 0.70278 0.70753 0.71091 0.71401 0.72468 0.73125 0.74460 0.74594 0.75517 0.77073 0.78603 0.79371 0.81093 0.81548 0.82359 0.82980 0.83481 0.83719 0.83982 0.84358 0.84649 0.84690 0.84933 0.85611 0.85958 0.86309 0.86352 0.86666 0.87985 0.88296 0.89326 0.89414 0.90174 0.90985 0.92229 0.92724 0.93336 0.93949 0.94350 0.94689 0.95551 0.96528 0.96919 0.97088 0.97869 0.98996 1.00595 1.00965 1.02400 1.03014 1.03641 1.05267 1.05403 1.07263 1.07619 1.09109 1.10256 1.11390 1.12600 1.13180 1.14202 1.15517 1.16454 1.18088 1.19147 1.20601 1.23092 1.24159 1.24909 1.26208 1.28093 1.28831 1.29390 1.30520 1.32756 1.33918 1.35265 1.38197 1.39846 1.44678 1.45098 1.46832 1.48349 1.50070 1.50828 1.52029 1.53349 1.54465 1.54851 1.55860 1.57361 1.57677 1.58022 1.59958 1.60534 1.61123 1.62542 1.64923 1.67799 1.68587 1.70098 1.71324 1.72370 1.73138 1.74947 1.76320 1.77045 1.78350 1.79814 1.80701 1.83495 1.83800 1.84997 1.87180 1.88547 1.89156 1.90654 1.91679 1.92164 1.93268 1.95206 1.95456 1.96189 1.96727 1.97389 1.97844 2.00036 2.01344 2.04056 2.06599 2.06883 2.06973 2.07202 2.09299 2.15390 2.16537 2.16998 2.19203 2.24916 2.25744 2.26207 2.27018 2.28196 2.28651 2.30307 2.31160 2.31255 2.32946 2.34080 2.36564 2.37237 2.37914 2.39092 2.39604 2.41316 2.42662 2.42989 2.43684 2.48009 2.52954 2.53137 2.53510 2.54164 2.57362 2.58285 2.61557 2.62383 2.63372 2.65457 2.66705 2.68372 2.69834 2.71454 2.71906 2.72780 2.73461 2.74057 2.74269 2.75787 2.77523 2.78906 2.79651 2.79986 2.82743 2.84056 2.84994 2.85308 2.87179 2.90385 2.92157 2.92469 2.93026 2.93423 2.95983 2.97498 3.04822 3.05854 3.07468 3.09589 3.11183 3.11705 3.15311 3.17794 3.19224 3.22350 3.34128 3.34326 3.36475 3.44152 3.44972 3.49238 3.50370 3.58953 3.60272 3.66011 3.66714 3.79789 3.80355 3.83521 3.97592 3.98001 4.12245 4.13718 4.13978 4.14231 4.27590 4.31579 4.82759 4.82926 9.77187 9.77331 9.78935 9.81038 9.88079 23.44409 23.54887 23.55765 23.81653 23.91546 23.91615 23.95054 23.95685 24.03753 24.04830 24.08204 24.08696 24.16121 24.16376 25.82549 25.82703 25.91666 25.94004 26.02235 26.06451 26.11297 26.11595 26.12527 26.12943 26.56923 26.57668 26.59836 26.63944 26.87076 215.76265 215.76455 215.78864 215.81545 215.91164 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 Cl Cl Cl Cl Cl C C C C C C C C C C C C C C H H H H H H H H H -0.245517 -0.064822 0.027136 0.400400 0.405881 -0.019232 0.776641 0.561601 0.058606 -0.160570 -0.721804 -1.041366 -0.421030 -0.655192 -0.638938 -0.575441 -0.501794 0.802723 0.731360 0.165179 0.128431 0.134975 0.138182 0.117766 0.149615 0.148673 0.149150 0.149385 -0.00000 2.77758474e-02 -6.58926909e-02 -3.90268983e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0706 -0.1675 -0.9920 1.0085 -158.1581 -156.8712 -134.5168 -0.7126 3.0525 -1.6660 -8.3094 -7.0225 15.3319 -0.7126 3.0525 -1.6660 -13.2299 18.3571 3.2170 2.0247 37.5149 -12.2479 2.2050 -2.3866 2.6065 8.5661 -7478.8290 -3749.1061 -886.0322 -9.4751 72.1985 -1.3116 -18.0710 5.0952 4.1137 -1863.2187 -1275.6292 -758.4843 2.2033 -21.2122 -16.9221 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2840.1915869 2.003E-9 8.363E-6 -6.1279092,-5.248561,11.3764702,0.5387397,2.4198193,1.1127187 C01 [X(C14H9Cl5)] -0.025789 -0.0676153 0.3901107 0.000004741 -0.000003209 -0.000001254 -0.000002738 -0.000003042 -0.000005973 -0.000006784 0.000004261 -0.000000071 -0.000011905 0.000008674 0.000002760 0.000011754 0.000008761 0.000001480 0.000004565 -0.000045502 0.000000837 -0.000015614 0.000011418 0.000010178 0.000009642 0.000017295 -0.000017919 0.000004956 0.000012442 0.000003095 0.000014607 -0.000001763 -0.000002489 -0.000000907 0.000001698 0.000006025 0.000002319 0.000004795 -0.000003764 -0.000006271 -0.000004282 0.000010081 -0.000010088 0.000006599 0.000007276 -0.000000064 -0.000000710 0.000002648 0.000000712 -0.000001904 0.000001548 0.000008006 0.000001771 0.000004956 0.000014458 -0.000013050 -0.000011656 -0.000016512 -0.000009299 -0.000008482 -0.000002598 0.000007238 0.000003065 -0.000002246 -0.000000497 0.000000079 0.000002349 0.000000471 -0.000000830 -0.000002083 0.000000595 0.000000188 0.000000517 0.000000140 -0.000001297 0.000000225 -0.000001938 -0.000000738 -0.000000053 -0.000000197 0.000000309 0.000000250 -0.000001082 0.000000783 -0.000001240 0.000000317 -0.000000834 345.41479999999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4175,2.0813,-1.7788;1.5068,3.0113,.7597;-1.3843,3.0781,.3188;4.8466,-2.8191,-.2564;-5.1642,-2.4203,-.0381;-.0061,.7187,.6561;1.2089,-.1679,.3988;-1.3231,-.013,.4121;.1174,2.1293,.0013;2.2375,-.2169,1.3433;-1.9574,-.1245,-.8284;1.3176,-.9608,-.7468;-1.9028,-.658,1.5093;3.3548,-1.0253,1.1535;-3.1334,-.8568,-.9703;2.4291,-1.7701,-.9559;-3.0731,-1.3995,1.3843;3.4423,-1.7934,-.0021;-3.6818,-1.4927,.1376;.0012,.9634,1.7207;2.1732,.3876,2.2405;-1.5546,.3704,-1.7001;.5267,-.9609,-1.4847;-1.4325,-.5865,2.4843;4.1462,-1.0586,1.8909;-3.6209,-.9299,-1.9339;2.5075,-2.3813,-1.8457;-3.5098,-1.8934,2.2427; Gaussian 16 GINC-DEPAZ15 VALENTIN Optimization DDT/ CONF1 gas EM64L-G16RevC.01 78 C1[X(C14H9Cl5)] 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 0 345.41479999999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4175,2.0813,-1.7788;1.5068,3.0113,.7597;-1.3843,3.0781,.3188;4.8466,-2.8191,-.2564;-5.1642,-2.4203,-.0381;-.0061,.7187,.6561;1.2089,-.1679,.3988;-1.3231,-.013,.4121;.1174,2.1293,.0013;2.2375,-.2169,1.3433;-1.9574,-.1245,-.8284;1.3176,-.9608,-.7468;-1.9028,-.658,1.5093;3.3548,-1.0253,1.1535;-3.1334,-.8568,-.9703;2.4291,-1.7701,-.9559;-3.0731,-1.3995,1.3843;3.4423,-1.7934,-.0021;-3.6818,-1.4927,.1376;.0012,.9634,1.7207;2.1732,.3876,2.2405;-1.5546,.3704,-1.7001;.5267,-.9609,-1.4847;-1.4325,-.5865,2.4843;4.1462,-1.0586,1.8909;-3.6209,-.9299,-1.9339;2.5075,-2.3813,-1.8457;-3.5098,-1.8934,2.2427; Optimization DDT/ CONF1 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 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G3/DDT/gaussian/gas/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 6 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 9 9 9 18 19 7 8 9 20 10 12 11 13 14 21 15 22 16 23 17 24 18 25 19 26 18 27 19 28 1.8058 1.812 1.8045 1.7575 1.7575 1.5259 1.5262 1.5601 1.0924 1.3973 1.3975 1.3977 1.3986 1.392 1.0838 1.3926 1.0803 1.3908 1.0817 1.391 1.0848 1.3903 1.0823 1.3902 1.0824 1.3917 1.0823 1.3905 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 8 8 9 6 6 10 6 6 11 1 1 1 2 2 3 7 7 14 8 8 15 7 7 16 8 8 17 10 10 18 11 11 19 12 12 18 13 13 19 4 4 14 5 5 15 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 9 20 9 20 20 10 12 12 11 13 13 2 3 6 3 6 6 14 21 21 15 22 22 16 23 23 17 24 24 18 25 25 19 26 26 18 27 27 19 28 28 14 16 16 15 17 17 112.4352 113.0497 106.8022 115.7673 105.6036 101.8846 119.5131 121.9888 118.4852 124.8717 116.9601 118.1224 107.3422 109.0091 113.7561 107.9731 108.9755 109.6121 121.269 119.7578 118.9724 121.0396 120.6869 118.2659 121.0374 120.1615 118.7982 121.6055 119.6645 118.7295 118.9921 120.7902 120.2177 119.5028 120.4322 120.0648 119.2417 120.6712 120.0861 118.9868 120.7633 120.249 119.5376 119.4908 120.9697 119.6365 119.6221 120.741 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 9 9 20 20 7 7 9 9 20 20 7 7 7 8 8 8 20 20 20 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 7 7 21 21 8 8 22 22 7 7 23 23 8 8 24 24 10 10 25 25 11 11 26 26 12 12 27 27 13 13 28 28 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 10 12 10 12 10 12 11 13 11 13 11 13 1 2 3 1 2 3 1 2 3 14 21 14 21 16 23 16 23 15 22 15 22 17 24 17 24 18 25 18 25 19 26 19 26 18 27 18 27 19 28 19 28 4 16 4 16 5 17 5 17 4 14 4 14 5 15 5 15 -132.0224 46.6549 94.5999 -86.7227 -16.6399 162.0374 -86.0042 91.4817 46.0373 -136.4768 157.8911 -24.6231 55.9422 -63.7756 178.2602 -75.8121 164.4701 46.5059 170.1832 50.4655 -67.4987 179.2163 -1.1199 0.4926 -179.8436 -179.4563 -0.0798 -0.7658 178.6106 177.459 -3.5619 -0.0002 178.9789 -177.3054 2.4476 0.3559 -179.8911 0.1353 -179.8903 -179.5311 0.4433 -0.3386 179.4919 -179.3418 0.4887 0.4059 -179.9541 -178.9789 0.6611 -0.364 179.9845 179.8808 0.2292 179.9983 -0.5116 0.0237 179.5139 -179.8816 0.3324 0.2872 -179.4988 179.7359 0.2455 0.0938 -179.3966 -179.773 0.013 -0.1196 179.6664 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00144 0.00509 0.01218 0.01491 0.01556 0.01717 0.01720 0.01744 0.01766 0.02068 0.02098 0.02211 0.02247 0.02527 0.02544 0.02628 0.02646 0.02826 0.02842 0.02951 0.03002 0.05101 0.05356 0.06201 0.07692 0.08097 0.11357 0.11381 0.11673 0.11756 0.12023 0.12107 0.12726 0.12830 0.15998 0.16041 0.16166 0.16244 0.17127 0.17827 0.18075 0.18438 0.18868 0.19390 0.19518 0.19887 0.20299 0.22951 0.24438 0.25474 0.25585 0.26915 0.28418 0.29325 0.29884 0.30798 0.32448 0.33670 0.35323 0.35468 0.35845 0.36020 0.36035 0.36183 0.36196 0.36861 0.39498 0.41078 0.41481 0.41747 0.42828 0.45823 0.46433 0.46496 0.46600 0.48280 0.50615 0.50721 Angle between quadratic step and forces= 69.29 degrees. 1 2 0.00021516 0.00000003 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 3.41252 3.42421 3.40993 3.32115 3.32116 2.88357 2.88412 2.94811 2.06438 2.64054 2.64092 2.64129 2.64298 2.63053 2.04803 2.63161 2.04150 2.62821 2.04403 2.62861 2.05002 2.62733 2.04519 2.62707 2.04545 2.62999 2.04524 2.62772 2.04529 1.96236 1.97309 1.86405 2.02052 1.84313 1.77822 2.08590 2.12911 2.06796 2.17942 2.04134 2.06163 1.87347 1.90257 1.98542 1.88449 1.90198 1.91309 2.11654 2.09017 2.07646 2.11254 2.10638 2.06413 2.11250 2.09721 2.07342 2.12242 2.08854 2.07222 2.07680 2.10819 2.09819 2.08572 2.10194 2.09553 2.08116 2.10611 2.09590 2.07671 2.10772 2.09874 2.08632 2.08551 2.11132 2.08805 2.08780 2.10733 -2.30423 0.81428 1.65108 -1.51360 -0.29042 2.82809 -1.50106 1.59666 0.80350 -2.38197 2.75572 -0.42975 0.97638 -1.11309 3.11123 -1.32317 2.87054 0.81168 2.97026 0.88079 -1.17808 3.12791 -0.01955 0.00860 -3.13886 -3.13210 -0.00139 -0.01337 3.11734 3.09724 -0.06217 -0.00000 3.12377 -3.09456 0.04272 0.00621 -3.13969 0.00236 -3.13968 -3.13341 0.00774 -0.00591 3.13272 -3.13011 0.00853 0.00708 -3.14079 -3.12377 0.01154 -0.00635 3.14132 3.13951 0.00400 3.14156 -0.00893 0.00041 3.13311 -3.13953 0.00580 0.00501 -3.13284 3.13698 0.00429 0.00164 -3.13106 -3.13763 0.00023 -0.00209 3.13577 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00006 0.00004 -0.00008 -0.00007 -0.00008 -0.00005 0.00010 0.00002 0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00003 0.00000 0.00004 -0.00006 0.00009 -0.00003 0.00003 -0.00005 0.00007 -0.00006 -0.00001 0.00004 -0.00004 -0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00016 -0.00005 -0.00010 0.00001 -0.00006 0.00005 -0.00024 -0.00028 -0.00032 -0.00035 -0.00038 -0.00042 -0.00010 -0.00006 -0.00010 -0.00007 -0.00003 -0.00007 -0.00006 -0.00002 -0.00005 0.00007 0.00012 -0.00004 0.00002 -0.00008 -0.00012 0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00004 0.00003 0.00000 0.00000 -0.00003 0.00005 0.00004 -0.00001 -0.00002 -0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00004 -0.00002 -0.00005 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00004 0.00001 0.00003 0.00003 0.00002 0.00001 -0.00000 0.00003 -0.00006 0.00004 -0.00008 -0.00007 -0.00008 -0.00005 0.00010 0.00002 0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00003 0.00000 0.00004 -0.00006 0.00009 -0.00003 0.00003 -0.00005 0.00007 -0.00006 -0.00001 0.00004 -0.00004 -0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00016 -0.00005 -0.00010 0.00001 -0.00006 0.00005 -0.00024 -0.00028 -0.00032 -0.00035 -0.00038 -0.00042 -0.00010 -0.00006 -0.00010 -0.00007 -0.00003 -0.00007 -0.00006 -0.00002 -0.00005 0.00007 0.00012 -0.00004 0.00002 -0.00008 -0.00012 0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00004 0.00003 0.00000 0.00000 -0.00003 0.00005 0.00004 -0.00001 -0.00002 -0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00004 -0.00002 -0.00005 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00004 0.00001 0.00003 0.00003 0.00002 0.00001 -0.00000 3.41255 3.42415 3.40996 3.32107 3.32109 2.88349 2.88407 2.94822 2.06440 2.64055 2.64093 2.64127 2.64302 2.63051 2.04803 2.63162 2.04151 2.62821 2.04403 2.62859 2.05002 2.62736 2.04519 2.62706 2.04545 2.62999 2.04524 2.62775 2.04529 1.96240 1.97303 1.86414 2.02049 1.84316 1.77817 2.08597 2.12905 2.06795 2.17947 2.04130 2.06162 1.87345 1.90257 1.98539 1.88450 1.90200 1.91311 2.11654 2.09015 2.07648 2.11254 2.10638 2.06414 2.11251 2.09719 2.07343 2.12242 2.08853 2.07224 2.07682 2.10820 2.09817 2.08573 2.10193 2.09552 2.08116 2.10611 2.09589 2.07672 2.10773 2.09872 2.08633 2.08552 2.11130 2.08806 2.08780 2.10731 -2.30439 0.81423 1.65098 -1.51359 -0.29048 2.82814 -1.50130 1.59638 0.80318 -2.38232 2.75534 -0.43017 0.97627 -1.11316 3.11113 -1.32324 2.87051 0.81161 2.97020 0.88077 -1.17813 3.12798 -0.01942 0.00856 -3.13884 -3.13218 -0.00151 -0.01334 3.11734 3.09721 -0.06216 0.00000 3.12381 -3.09453 0.04272 0.00621 -3.13972 0.00241 -3.13964 -3.13342 0.00771 -0.00591 3.13273 -3.13014 0.00850 0.00705 -3.14082 -3.12376 0.01155 -0.00636 3.14133 3.13953 0.00404 3.14154 -0.00898 0.00040 3.13307 -3.13955 0.00579 0.00498 -3.13286 3.13700 0.00432 0.00165 -3.13103 -3.13760 0.00024 -0.00208 3.13577 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.000825 0.000215 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.120292e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 6 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 9 9 9 18 19 7 8 9 20 10 12 11 13 14 21 15 22 16 23 17 24 18 25 19 26 18 27 19 28 1.8058 1.812 1.8045 1.7575 1.7575 1.5259 1.5262 1.5601 1.0924 1.3973 1.3975 1.3977 1.3986 1.392 1.0838 1.3926 1.0803 1.3908 1.0817 1.391 1.0848 1.3903 1.0823 1.3902 1.0824 1.3917 1.0823 1.3905 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 9 6 6 10 6 6 11 1 1 1 2 2 3 7 7 14 8 8 15 7 7 16 8 8 17 10 10 18 11 11 19 12 12 18 13 13 19 4 4 14 5 5 15 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 9 20 9 20 20 10 12 12 11 13 13 2 3 6 3 6 6 14 21 21 15 22 22 16 23 23 17 24 24 18 25 25 19 26 26 18 27 27 19 28 28 14 16 16 15 17 17 112.4352 113.0497 106.8022 115.7673 105.6036 101.8846 119.5131 121.9888 118.4852 124.8717 116.9601 118.1224 107.3422 109.0091 113.7561 107.9731 108.9755 109.6121 121.269 119.7578 118.9724 121.0396 120.6869 118.2659 121.0374 120.1615 118.7982 121.6055 119.6645 118.7295 118.9921 120.7902 120.2177 119.5028 120.4322 120.0648 119.2417 120.6712 120.0861 118.9868 120.7633 120.249 119.5376 119.4908 120.9697 119.6365 119.6221 120.741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 9 20 20 7 7 9 9 20 20 7 7 7 8 8 8 20 20 20 6 6 12 12 6 6 10 10 6 6 13 13 6 6 11 11 7 7 21 21 8 8 22 22 7 7 23 23 8 8 24 24 10 10 25 25 11 11 26 26 12 12 27 27 13 13 28 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 10 12 10 12 10 12 11 13 11 13 11 13 1 2 3 1 2 3 1 2 3 14 21 14 21 16 23 16 23 15 22 15 22 17 24 17 24 18 25 18 25 19 26 19 26 18 27 18 27 19 28 19 28 4 16 4 16 5 17 5 17 4 14 4 14 5 15 5 -132.0224 46.6549 94.5999 -86.7227 -16.6399 162.0374 -86.0042 91.4817 46.0373 -136.4768 157.8911 -24.6231 55.9422 -63.7756 178.2602 -75.8121 164.4701 46.5059 170.1832 50.4655 -67.4987 179.2163 -1.1199 0.4926 -179.8436 -179.4563 -0.0798 -0.7658 178.6106 177.459 -3.5619 -0.0002 178.9789 -177.3054 2.4476 0.3559 -179.8911 0.1353 -179.8903 -179.5311 0.4433 -0.3386 179.4919 -179.3418 0.4887 0.4059 -179.9541 -178.9789 0.6611 -0.364 179.9845 179.8808 0.2292 179.9983 -0.5116 0.0237 179.5139 -179.8816 0.3324 0.2872 -179.4988 179.7359 0.2455 0.0938 -179.3966 -179.773 0.013 -0.1196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 531 A 512 A 512 841 531 89 89 2026.5739275873 28 28 28 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 -0.0387330162 0.000000 2.914640 0.000000 2.939353 2.925288 0.000000 6.778518 6.795562 8.598306 0.000000 7.379058 8.639498 6.681849 10.021083 0.000000 2.822170 2.748747 2.753118 6.074304 6.077908 0.000000 3.229100 3.213383 4.155357 4.548737 6.773543 1.525919 0.000000 3.495109 4.156355 3.093022 6.810754 4.555426 1.526210 2.536793 0.000000 1.805827 1.812011 1.804456 6.849675 6.971104 1.560074 2.574174 2.614053 0.000000 4.282688 3.360882 5.002387 4.017140 7.845325 2.526190 1.397312 3.686062 3.435182 0.000000 3.377785 4.935202 3.449806 7.340434 4.022269 2.592720 3.396105 1.397713 3.173840 4.724657 0.000000 3.336070 4.252349 4.974709 4.018415 6.681776 2.557512 1.397514 3.035583 3.398335 2.401706 3.381054 0.000000 4.868234 5.064708 3.955306 7.303591 4.017052 2.494175 3.340114 1.398605 3.758302 4.167125 2.398449 3.943728 0.000000 5.184247 4.456870 6.323978 2.725977 8.714297 3.818965 2.430928 4.843261 4.664692 1.392019 5.740948 2.786652 5.282425 0.000000 4.679254 6.283819 4.494888 8.248686 2.727211 3.860973 4.604883 2.429031 4.519819 5.882977 1.392590 4.457838 2.775309 6.829027 0.000000 4.422364 5.162936 6.298563 2.726507 7.676161 3.837078 2.427264 4.363302 4.633133 2.781309 4.686765 1.390787 5.106865 2.421016 5.637045 0.000000 5.857109 6.389086 4.902648 8.211427 2.727301 3.797801 4.563262 2.435175 4.954257 5.440847 2.786828 4.900209 1.390999 6.442858 2.417109 5.990657 0.000000 5.226781 5.235569 6.865119 1.757477 8.629375 4.316866 2.791262 5.103989 5.142217 2.397249 5.711801 2.400475 5.669560 1.390323 6.712293 1.391733 6.672864 0.000000 5.766376 6.898899 5.118927 8.639909 1.757481 4.320869 5.073728 2.797948 5.250909 6.174167 2.403893 5.104835 2.396483 7.124907 1.390184 6.214203 1.390529 7.131835 0.000000 3.697203 2.717359 2.890799 6.457048 6.420633 1.092422 2.117909 2.102291 2.080666 2.556685 3.393788 3.394681 2.509807 3.939905 4.514474 4.531136 3.892017 4.733798 4.701442 0.000000 4.701713 3.085579 4.856734 4.864552 8.180131 2.714750 2.151812 3.965885 3.503460 1.083769 5.171361 3.387391 4.271113 2.138643 6.326024 3.865041 5.608079 3.375852 6.499206 2.306405 0.000000 2.612040 4.732543 3.381739 7.296069 4.855881 2.840876 3.511739 2.159144 2.963811 4.897709 1.080317 3.306111 3.388118 5.847478 2.128682 4.583214 3.866786 5.703901 3.372464 3.804481 5.424556 0.000000 3.058339 4.666470 4.818454 4.860352 6.050540 2.772680 2.154534 2.813940 3.453267 3.387921 2.702039 1.081653 3.867641 3.868095 3.697576 2.133924 4.624072 3.375190 4.541643 3.775393 4.290316 2.480055 0.000000 5.358467 4.955534 4.256801 7.205697 4.863226 2.660880 3.391330 2.152853 3.992850 3.861024 3.385659 4.259440 1.084827 4.988120 3.860075 5.305453 2.135977 5.603748 3.374549 2.245147 3.742923 4.294115 4.441991 0.000000 6.101555 4.980975 7.083078 2.863692 9.605142 4.682471 3.412844 5.761408 5.473999 2.156709 6.746947 3.868895 6.074280 1.082266 7.824338 3.399900 7.245028 2.149160 8.033708 4.615011 2.471071 6.887448 4.950275 5.629967 0.000000 5.039859 7.005822 5.112807 8.836324 2.863136 4.742607 5.417489 3.409443 5.203730 6.750520 2.153577 5.079218 3.857684 7.628944 1.082403 6.185835 3.395825 7.373320 2.147532 5.482752 7.261800 2.452527 4.171934 4.942427 8.658719 0.000000 4.928223 6.072006 7.045244 2.861643 7.881865 4.710311 3.409344 5.037883 5.428576 3.863575 5.105206 2.154374 5.803185 3.398802 5.908512 1.082294 6.522232 2.149061 6.559785 5.494324 4.947291 4.908549 2.464019 6.123183 4.289216 6.298483 0.000000 6.884373 7.170896 5.738869 8.771054 2.866415 4.649338 5.351975 3.415957 5.861999 6.054087 3.869144 5.754192 2.155553 7.004488 3.396947 6.746638 1.082321 7.306227 2.149721 4.556467 6.123754 4.949048 5.572830 2.466143 7.709429 4.287740 7.291150 0.000000 C14H9Cl5 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 0 345.41479999999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4178,2.0889,1.8298;-1.475,3.0474,-.7116;1.4134,3.0716,-.2488;-4.903,-2.7411,.248;5.1137,-2.4808,.1064;.0051,.7335,-.6091;-1.224,-.1374,-.3657;1.31,-.0177,-.3593;-.1037,2.1422,.0523;-2.2461,-.1671,-1.3181;1.9333,-.1447,.8852;-1.3523,-.9348,.7748;1.8889,-.665,-1.4557;-3.3759,-.9608,-1.1409;3.0979,-.894,1.0319;-2.4765,-1.7297,.9712;3.0477,-1.4234,-1.326;-3.4827,-1.7338,.0098;3.6457,-1.5317,-.0753;.0092,.9839,-1.6724;-2.1667,.4412,-2.2115;1.5309,.3511,1.7566;-.5671,-.9499,1.5185;1.4269,-.5817,-2.4337;-4.1621,-.9792,-1.8844;3.577,-.9791,1.9987;-2.57,-2.3444,1.8571;3.484,-1.9187,-2.1837; 0.2764894 0.1568241 0.1138581 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= 512 RedAO= T EigKep= 1.06D-06 NBF= 512 NBsUse= 508 1.00D-06 EigRej= 9.23D-07 NBFU= 508 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= 520 519 520 520 520 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -2840.19158693029 -2840.19158693 1 2.832367383488e+03 -1.077194887457e+04 3.072854709577e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246150573 LenY= 4245868081 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8604 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= 790000000 NMat= 84 IRICut= 210 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= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.43% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.29D-14 1.15D-09 XBig12= 2.89D+02 5.85D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.29D-14 1.15D-09 XBig12= 6.09D+01 1.07D+00. 84 vectors produced by pass 2 Test12= 4.29D-14 1.15D-09 XBig12= 6.99D-01 8.62D-02. 84 vectors produced by pass 3 Test12= 4.29D-14 1.15D-09 XBig12= 3.11D-03 5.72D-03. 84 vectors produced by pass 4 Test12= 4.29D-14 1.15D-09 XBig12= 1.12D-05 3.67D-04. 84 vectors produced by pass 5 Test12= 4.29D-14 1.15D-09 XBig12= 3.12D-08 1.57D-05. 51 vectors produced by pass 6 Test12= 4.29D-14 1.15D-09 XBig12= 4.69D-11 5.67D-07. 3 vectors produced by pass 7 Test12= 4.29D-14 1.15D-09 XBig12= 6.39D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 558 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.165 -0.586 206.271 8.444 -10.227 190.426 396.529 -3.239 298.665 21.955 -25.141 352.955 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT44894.200S 2023-05-11T17:47:45.000 -101.57984 -101.57678 -101.57651 -101.56341 -101.56292 -10.37668 -10.25291 -10.25290 -10.24126 -10.21550 -10.21305 -10.20382 -10.20325 -10.20319 -10.20304 -10.20200 -10.20198 -10.20144 -10.20139 -9.49484 -9.49158 -9.49141 -9.47796 -9.47748 -7.25997 -7.25682 -7.25662 -7.24922 -7.24904 -7.24595 -7.24572 -7.24572 -7.24561 -7.24256 -7.24206 -7.23281 -7.23245 -7.23234 -7.23196 -0.95869 -0.91110 -0.90817 -0.87048 -0.85544 -0.85010 -0.84574 -0.80803 -0.78019 -0.77805 -0.75270 -0.71755 -0.65033 -0.64119 -0.63088 -0.61957 -0.59521 -0.54463 -0.53374 -0.51657 -0.50024 -0.49339 -0.48746 -0.48103 -0.47817 -0.46701 -0.45527 -0.45096 -0.43955 -0.42267 -0.41386 -0.41028 -0.40021 -0.38489 -0.38276 -0.37586 -0.36451 -0.35933 -0.35158 -0.34643 -0.33842 -0.33137 -0.32797 -0.32611 -0.32548 -0.31744 -0.28425 -0.28193 -0.27049 -0.25547 -0.06457 -0.04660 -0.04340 -0.03667 -0.03347 -0.02354 -0.01458 -0.00771 0.00197 0.00558 0.00751 0.01032 0.01855 0.02685 0.03440 0.04000 0.04207 0.04281 0.04974 0.05397 0.05983 0.06324 0.06798 0.06969 0.07460 0.07690 0.08794 0.08978 0.09256 0.09316 0.09620 0.10089 0.10572 0.11144 0.11259 0.11452 0.11566 0.11661 0.12279 0.12329 0.12542 0.13055 0.13185 0.13582 0.13908 0.14498 0.14670 0.15134 0.15323 0.15640 0.16217 0.16309 0.16678 0.16997 0.17213 0.17302 0.18098 0.18550 0.18765 0.19244 0.19398 0.19885 0.20113 0.20377 0.20781 0.21438 0.21573 0.21813 0.21834 0.22047 0.22302 0.22645 0.23467 0.23630 0.23940 0.24148 0.24639 0.24720 0.24961 0.25629 0.25981 0.26409 0.26993 0.27130 0.27673 0.28268 0.28549 0.29023 0.29250 0.29717 0.30437 0.30781 0.31131 0.31534 0.32059 0.32666 0.33691 0.33975 0.34624 0.34825 0.35808 0.36399 0.38349 0.41629 0.42666 0.43142 0.43446 0.44188 0.44347 0.45107 0.45811 0.45957 0.46981 0.47468 0.47689 0.48285 0.49046 0.49388 0.49701 0.50277 0.50389 0.51160 0.51340 0.52295 0.52687 0.53374 0.53680 0.54670 0.55102 0.56196 0.57211 0.57523 0.57674 0.58217 0.58464 0.59072 0.60398 0.60800 0.61328 0.61938 0.63660 0.64160 0.64768 0.66010 0.66585 0.67138 0.67209 0.67559 0.68322 0.68881 0.69812 0.70278 0.70753 0.71091 0.71401 0.72468 0.73125 0.74460 0.74594 0.75517 0.77073 0.78603 0.79371 0.81093 0.81548 0.82359 0.82980 0.83481 0.83719 0.83982 0.84358 0.84649 0.84690 0.84933 0.85611 0.85958 0.86309 0.86352 0.86666 0.87985 0.88296 0.89326 0.89414 0.90174 0.90985 0.92229 0.92724 0.93336 0.93949 0.94350 0.94689 0.95551 0.96528 0.96919 0.97088 0.97869 0.98996 1.00595 1.00965 1.02400 1.03014 1.03641 1.05267 1.05403 1.07263 1.07619 1.09109 1.10256 1.11390 1.12600 1.13180 1.14202 1.15517 1.16454 1.18088 1.19147 1.20601 1.23092 1.24159 1.24909 1.26208 1.28093 1.28831 1.29390 1.30520 1.32756 1.33918 1.35265 1.38197 1.39846 1.44678 1.45098 1.46832 1.48349 1.50070 1.50828 1.52029 1.53349 1.54465 1.54851 1.55860 1.57361 1.57677 1.58022 1.59958 1.60534 1.61123 1.62542 1.64923 1.67799 1.68587 1.70098 1.71324 1.72370 1.73138 1.74947 1.76320 1.77045 1.78350 1.79814 1.80701 1.83495 1.83800 1.84997 1.87180 1.88547 1.89156 1.90654 1.91679 1.92164 1.93268 1.95206 1.95456 1.96189 1.96727 1.97389 1.97844 2.00036 2.01344 2.04056 2.06599 2.06883 2.06973 2.07202 2.09299 2.15390 2.16537 2.16998 2.19203 2.24916 2.25744 2.26207 2.27018 2.28196 2.28651 2.30307 2.31160 2.31255 2.32946 2.34080 2.36564 2.37237 2.37914 2.39092 2.39604 2.41316 2.42662 2.42989 2.43684 2.48009 2.52954 2.53137 2.53510 2.54164 2.57362 2.58285 2.61557 2.62383 2.63372 2.65457 2.66705 2.68372 2.69834 2.71454 2.71906 2.72780 2.73461 2.74057 2.74269 2.75787 2.77523 2.78906 2.79651 2.79986 2.82743 2.84056 2.84994 2.85308 2.87179 2.90385 2.92157 2.92469 2.93026 2.93423 2.95983 2.97498 3.04822 3.05854 3.07468 3.09589 3.11183 3.11705 3.15311 3.17794 3.19224 3.22350 3.34128 3.34326 3.36475 3.44152 3.44972 3.49238 3.50370 3.58953 3.60272 3.66011 3.66714 3.79789 3.80355 3.83521 3.97592 3.98001 4.12245 4.13718 4.13978 4.14231 4.27590 4.31579 4.82759 4.82926 9.77187 9.77331 9.78935 9.81038 9.88079 23.44409 23.54887 23.55765 23.81653 23.91546 23.91615 23.95054 23.95685 24.03753 24.04830 24.08204 24.08696 24.16121 24.16376 25.82549 25.82703 25.91666 25.94004 26.02235 26.06451 26.11297 26.11595 26.12527 26.12943 26.56923 26.57668 26.59836 26.63944 26.87076 215.76265 215.76455 215.78864 215.81545 215.91164 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 Cl Cl Cl Cl Cl C C C C C C C C C C C C C C H H H H H H H H H -0.245517 -0.064822 0.027136 0.400400 0.405881 -0.019232 0.776641 0.561601 0.058606 -0.160570 -0.721804 -1.041366 -0.421030 -0.655192 -0.638938 -0.575441 -0.501794 0.802723 0.731360 0.165179 0.128431 0.134975 0.138182 0.117766 0.149615 0.148673 0.149150 0.149385 -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 Cl Cl Cl Cl Cl C C C C C C C C C C C C C C -0.245517 -0.064822 0.027136 0.400400 0.405881 0.145947 0.776641 0.561601 0.058606 -0.032139 -0.586830 -0.903184 -0.303263 -0.505577 -0.490265 -0.426291 -0.352408 0.802723 0.731360 -0.00000 2.77758944e-02 -6.58926087e-02 -3.90269079e-01 2.87164803e+02 -5.86149947e-01 2.06270660e+02 8.44362973e+00 -1.02265487e+01 1.90425790e+02 -1.8568 -0.0027 -0.0025 -0.0024 0.9609 2.8670 20.3730 35.6358 49.0939 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.3705 35.6326 49.0937 55.1043 66.6269 108.2503 139.8093 146.0206 192.6527 195.3725 207.1301 210.4634 282.2325 292.5595 306.1842 323.2470 338.8615 357.5601 389.6092 418.3257 420.2567 432.2882 460.4985 517.3468 535.7690 621.3461 643.0091 658.3159 677.7187 684.2504 722.9257 746.6771 761.5613 773.7789 822.7537 834.3967 837.6948 847.2169 860.3553 906.9247 961.7867 967.7507 981.9680 987.1084 1009.3205 1032.3906 1033.5608 1105.7300 1108.0397 1145.2858 1151.7607 1197.2769 1214.6476 1221.7020 1225.4546 1270.4279 1305.9872 1324.9785 1332.9078 1358.1744 1378.3468 1440.8815 1446.5559 1523.2135 1525.7877 1611.6178 1612.6513 1633.5255 1637.2331 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28 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 34.96885 34.96885 34.96885 34.96885 34.96885 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 351.91469 1.0 -3.8E-4 0.00245 3.8E-4 1.0 -0.00175 -0.00245 0.00175 1.0 asymmetric 1 0.01327 0.00753 0.00546 0.27649 0.15682 0.11386 498055.4 29.31 51.27 70.63 79.28 95.86 155.75 201.15 210.09 277.18 281.10 298.01 302.81 406.07 420.93 440.53 465.08 487.55 514.45 560.56 601.88 604.66 621.97 662.55 744.35 770.85 893.98 925.15 947.17 975.09 984.48 1040.13 1074.30 1095.72 1113.30 1183.76 1200.51 1205.26 1218.96 1237.86 1304.86 1383.80 1392.38 1412.83 1420.23 1452.19 1485.38 1487.06 1590.90 1594.22 1647.81 1657.13 1722.61 1747.61 1757.76 1763.16 1827.86 1879.02 1906.35 1917.76 1954.11 1983.13 2073.11 2081.27 2191.56 2195.27 2318.76 2320.25 2350.28 2355.61 4407.06 4552.15 4568.91 4594.77 4597.49 4604.93 4606.23 4617.10 4632.18 0.189699 0.207206 0.208150 0.141275 -2840.001888 -2839.984381 -2839.983437 -2840.050311 130.023 65.029 140.749 0.000 0.000 0.000 0.889 2.981 43.469 0.889 2.981 35.431 128.246 59.068 61.850 1 0.593 1.986 6.598 2 0.594 1.982 5.488 3 0.595 1.978 4.854 4 0.596 1.976 4.625 5 0.598 1.970 4.251 6 0.606 1.943 3.300 7 0.615 1.914 2.806 8 0.617 1.907 2.723 9 0.635 1.850 2.202 10 0.636 1.846 2.176 11 0.641 1.830 2.069 12 0.643 1.825 2.040 13 0.681 1.707 1.520 14 0.688 1.688 1.459 15 0.697 1.662 1.383 16 0.708 1.629 1.294 17 0.719 1.598 1.218 18 0.733 1.560 1.133 19 0.758 1.492 1.002 20 0.781 1.430 0.898 21 0.783 1.426 0.891 22 0.793 1.400 0.851 23 0.818 1.338 0.765 24 0.872 1.212 0.616 25 0.891 1.171 0.574 0.104196e-64 -64.982148 -149.626925 0.187664e+23 22.273381 51.286356 0.325089e-80 -80.487998 -185.330465 1 0.101687e+02 1.007265 2.319313 2 0.580844e+01 0.764060 1.759312 3 0.421115e+01 0.624400 1.437735 4 0.374953e+01 0.573977 1.321630 5 0.309687e+01 0.490923 1.130391 6 0.189272e+01 0.277085 0.638013 7 0.145445e+01 0.162700 0.374630 8 0.139021e+01 0.143079 0.329452 9 0.103786e+01 0.016137 0.037157 10 0.102238e+01 0.009611 0.022129 11 0.959991e+00 -0.017733 -0.040831 12 0.943533e+00 -0.025243 -0.058124 13 0.680412e+00 -0.167228 -0.385057 14 0.652740e+00 -0.185260 -0.426576 15 0.618939e+00 -0.208352 -0.479748 16 0.580411e+00 -0.236264 -0.544019 17 0.548360e+00 -0.260934 -0.600823 18 0.513445e+00 -0.289506 -0.666612 19 0.460926e+00 -0.336369 -0.774518 20 0.420279e+00 -0.376462 -0.866836 21 0.417732e+00 -0.379102 -0.872915 22 0.402340e+00 -0.395406 -0.910457 23 0.369203e+00 -0.432734 -0.996407 24 0.312761e+00 -0.504787 -1.162316 25 0.296896e+00 -0.527395 -1.214372 0.585506e+07 6.767531 15.582816 1 0.106810e+02 1.028611 2.368464 2 0.632992e+01 0.801398 1.845288 3 0.474073e+01 0.675845 1.556190 4 0.428272e+01 0.631720 1.454588 5 0.363697e+01 0.560740 1.291151 6 0.245765e+01 0.390519 0.899204 7 0.203800e+01 0.309203 0.711967 8 0.197739e+01 0.296092 0.681776 9 0.165202e+01 0.218015 0.501998 10 0.163809e+01 0.214338 0.493532 11 0.158240e+01 0.199315 0.458941 12 0.156783e+01 0.195298 0.449690 13 0.134437e+01 0.128519 0.295925 14 0.132223e+01 0.121308 0.279323 15 0.129567e+01 0.112493 0.259026 16 0.126608e+01 0.102461 0.235925 17 0.124209e+01 0.094153 0.216796 18 0.121668e+01 0.085175 0.196123 19 0.118004e+01 0.071896 0.165547 20 0.115317e+01 0.061894 0.142517 21 0.115154e+01 0.061278 0.141097 22 0.114178e+01 0.057581 0.132586 23 0.112154e+01 0.049815 0.114702 24 0.108976e+01 0.037332 0.085960 25 0.108150e+01 0.034028 0.078353 0.100000e+01 0.000000 0.000000 0.259484e+09 8.414110 19.374204 0.123521e+08 7.091740 16.329336 Optimization DDT/ CONF1 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0706 -0.1675 -0.9920 1.0085 -158.1581 -156.8712 -134.5168 -0.7126 3.0525 -1.6660 -8.3094 -7.0225 15.3319 -0.7126 3.0525 -1.6660 -13.2299 18.3571 3.2170 2.0247 37.5149 -12.2479 2.2050 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2840.1915869 5.121E-9 8.363E-6 0.1896993 0.2072056 -2839.9843814 -2839.9834372 -2840.0503115 -6.1279093,-5.2485612,11.3764704,0.5387402,2.419819,1.1127187 C01 [X(C14H9Cl5)] -0.025789 -0.0676153 0.3901107 -0.1702348 -0.0141362 0.0994154 0.0053449 -0.1904449 -0.0239555 0.0889843 -0.0351617 -0.6557345 -0.5510485 -0.2432558 -0.1910108 -0.2727429 -0.3358599 -0.1267546 -0.2162218 -0.110289 -0.2346333 -0.641542 0.2968838 0.1162742 0.3318899 -0.3856334 -0.0744204 0.1035026 -0.0503177 -0.136442 -0.6828881 0.4044534 0.0798644 0.4476571 -0.3623186 -0.0660385 0.1040941 -0.0774058 -0.0901539 -0.7424716 -0.3729637 -0.0579011 -0.4243462 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4175,2.0813,-1.7788;1.5068,3.0113,.7597;-1.3843,3.0781,.3188;4.8466,-2.8191,-.2564;-5.1642,-2.4203,-.0381;-.0061,.7187,.6561;1.2089,-.1679,.3988;-1.3231,-.013,.4121;.1174,2.1293,.0013;2.2375,-.2169,1.3433;-1.9574,-.1245,-.8284;1.3176,-.9608,-.7468;-1.9028,-.658,1.5093;3.3548,-1.0253,1.1535;-3.1334,-.8568,-.9703;2.4291,-1.7701,-.9559;-3.0731,-1.3995,1.3843;3.4423,-1.7934,-.0021;-3.6818,-1.4927,.1376;.0012,.9634,1.7207;2.1732,.3876,2.2405;-1.5546,.3704,-1.7001;.5267,-.9609,-1.4847;-1.4325,-.5865,2.4843;4.1462,-1.0586,1.8909;-3.6209,-.9299,-1.9339;2.5075,-2.3813,-1.8457;-3.5098,-1.8934,2.2427; Gaussian 16 11-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C14H9Cl5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=readoutput=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 0 345.41479999999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4175,2.0813,-1.7788;1.5068,3.0113,.7597;-1.3843,3.0781,.3188;4.8466,-2.8191,-.2564;-5.1642,-2.4203,-.0381;-.0061,.7187,.6561;1.2089,-.1679,.3988;-1.3231,-.013,.4121;.1174,2.1293,.0013;2.2375,-.2169,1.3433;-1.9574,-.1245,-.8284;1.3176,-.9608,-.7468;-1.9028,-.658,1.5093;3.3548,-1.0253,1.1535;-3.1334,-.8568,-.9703;2.4291,-1.7701,-.9559;-3.0731,-1.3995,1.3843;3.4423,-1.7934,-.0021;-3.6818,-1.4927,.1376;.0012,.9634,1.7207;2.1732,.3876,2.2405;-1.5546,.3704,-1.7001;.5267,-.9609,-1.4847;-1.4325,-.5865,2.4843;4.1462,-1.0586,1.8909;-3.6209,-.9299,-1.9339;2.5075,-2.3813,-1.8457;-3.5098,-1.8934,2.2427; oldchk=/home/valentin/Almacen/Insecticides/G3/DDT/gaussian/gas/CONF1/opt-b3lyp- #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 DDT/ CONF1 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 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 512 A 512 841 531 89 89 2026.5739275873 28 28 28 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 -0.0387330162 0.000000 2.914640 0.000000 2.939353 2.925288 0.000000 6.778518 6.795562 8.598306 0.000000 7.379058 8.639498 6.681849 10.021083 0.000000 2.822170 2.748747 2.753118 6.074304 6.077908 0.000000 3.229100 3.213383 4.155357 4.548737 6.773543 1.525919 0.000000 3.495109 4.156355 3.093022 6.810754 4.555426 1.526210 2.536793 0.000000 1.805827 1.812011 1.804456 6.849675 6.971104 1.560074 2.574174 2.614053 0.000000 4.282688 3.360882 5.002387 4.017140 7.845325 2.526190 1.397312 3.686062 3.435182 0.000000 3.377785 4.935202 3.449806 7.340434 4.022269 2.592720 3.396105 1.397713 3.173840 4.724657 0.000000 3.336070 4.252349 4.974709 4.018415 6.681776 2.557512 1.397514 3.035583 3.398335 2.401706 3.381054 0.000000 4.868234 5.064708 3.955306 7.303591 4.017052 2.494175 3.340114 1.398605 3.758302 4.167125 2.398449 3.943728 0.000000 5.184247 4.456870 6.323978 2.725977 8.714297 3.818965 2.430928 4.843261 4.664692 1.392019 5.740948 2.786652 5.282425 0.000000 4.679254 6.283819 4.494888 8.248686 2.727211 3.860973 4.604883 2.429031 4.519819 5.882977 1.392590 4.457838 2.775309 6.829027 0.000000 4.422364 5.162936 6.298563 2.726507 7.676161 3.837078 2.427264 4.363302 4.633133 2.781309 4.686765 1.390787 5.106865 2.421016 5.637045 0.000000 5.857109 6.389086 4.902648 8.211427 2.727301 3.797801 4.563262 2.435175 4.954257 5.440847 2.786828 4.900209 1.390999 6.442858 2.417109 5.990657 0.000000 5.226781 5.235569 6.865119 1.757477 8.629375 4.316866 2.791262 5.103989 5.142217 2.397249 5.711801 2.400475 5.669560 1.390323 6.712293 1.391733 6.672864 0.000000 5.766376 6.898899 5.118927 8.639909 1.757481 4.320869 5.073728 2.797948 5.250909 6.174167 2.403893 5.104835 2.396483 7.124907 1.390184 6.214203 1.390529 7.131835 0.000000 3.697203 2.717359 2.890799 6.457048 6.420633 1.092422 2.117909 2.102291 2.080666 2.556685 3.393788 3.394681 2.509807 3.939905 4.514474 4.531136 3.892017 4.733798 4.701442 0.000000 4.701713 3.085579 4.856734 4.864552 8.180131 2.714750 2.151812 3.965885 3.503460 1.083769 5.171361 3.387391 4.271113 2.138643 6.326024 3.865041 5.608079 3.375852 6.499206 2.306405 0.000000 2.612040 4.732543 3.381739 7.296069 4.855881 2.840876 3.511739 2.159144 2.963811 4.897709 1.080317 3.306111 3.388118 5.847478 2.128682 4.583214 3.866786 5.703901 3.372464 3.804481 5.424556 0.000000 3.058339 4.666470 4.818454 4.860352 6.050540 2.772680 2.154534 2.813940 3.453267 3.387921 2.702039 1.081653 3.867641 3.868095 3.697576 2.133924 4.624072 3.375190 4.541643 3.775393 4.290316 2.480055 0.000000 5.358467 4.955534 4.256801 7.205697 4.863226 2.660880 3.391330 2.152853 3.992850 3.861024 3.385659 4.259440 1.084827 4.988120 3.860075 5.305453 2.135977 5.603748 3.374549 2.245147 3.742923 4.294115 4.441991 0.000000 6.101555 4.980975 7.083078 2.863692 9.605142 4.682471 3.412844 5.761408 5.473999 2.156709 6.746947 3.868895 6.074280 1.082266 7.824338 3.399900 7.245028 2.149160 8.033708 4.615011 2.471071 6.887448 4.950275 5.629967 0.000000 5.039859 7.005822 5.112807 8.836324 2.863136 4.742607 5.417489 3.409443 5.203730 6.750520 2.153577 5.079218 3.857684 7.628944 1.082403 6.185835 3.395825 7.373320 2.147532 5.482752 7.261800 2.452527 4.171934 4.942427 8.658719 0.000000 4.928223 6.072006 7.045244 2.861643 7.881865 4.710311 3.409344 5.037883 5.428576 3.863575 5.105206 2.154374 5.803185 3.398802 5.908512 1.082294 6.522232 2.149061 6.559785 5.494324 4.947291 4.908549 2.464019 6.123183 4.289216 6.298483 0.000000 6.884373 7.170896 5.738869 8.771054 2.866415 4.649338 5.351975 3.415957 5.861999 6.054087 3.869144 5.754192 2.155553 7.004488 3.396947 6.746638 1.082321 7.306227 2.149721 4.556467 6.123754 4.949048 5.572830 2.466143 7.709429 4.287740 7.291150 0.000000 C14H9Cl5 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 0 345.41479999999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4178,2.0889,1.8298;-1.475,3.0474,-.7116;1.4134,3.0716,-.2488;-4.903,-2.7411,.248;5.1137,-2.4808,.1064;.0051,.7335,-.6091;-1.224,-.1374,-.3657;1.31,-.0177,-.3593;-.1037,2.1422,.0523;-2.2461,-.1671,-1.3181;1.9333,-.1447,.8852;-1.3523,-.9348,.7748;1.8889,-.665,-1.4557;-3.3759,-.9608,-1.1409;3.0979,-.894,1.0319;-2.4765,-1.7297,.9712;3.0477,-1.4234,-1.326;-3.4827,-1.7338,.0098;3.6457,-1.5317,-.0753;.0092,.9839,-1.6724;-2.1667,.4412,-2.2115;1.5309,.3511,1.7566;-.5671,-.9499,1.5185;1.4269,-.5817,-2.4337;-4.1621,-.9792,-1.8844;3.577,-.9791,1.9987;-2.57,-2.3444,1.8571;3.484,-1.9187,-2.1837; 0.2764894 0.1568241 0.1138581 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= 512 RedAO= T EigKep= 1.06D-06 NBF= 512 NBsUse= 508 1.00D-06 EigRej= 9.23D-07 NBFU= 508 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= 520 519 520 520 520 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -2840.19158693031 -2840.19158693 1 2.832367383579e+03 -1.077194887465e+04 3.072854709571e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246150573 LenY= 4245868081 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. PT511S 2023-05-11T17:48:08.000 -101.57984 -101.57678 -101.57651 -101.56341 -101.56292 -10.37668 -10.25291 -10.25290 -10.24126 -10.21550 -10.21305 -10.20382 -10.20325 -10.20319 -10.20304 -10.20200 -10.20198 -10.20144 -10.20139 -9.49484 -9.49158 -9.49141 -9.47796 -9.47748 -7.25997 -7.25682 -7.25662 -7.24922 -7.24904 -7.24595 -7.24572 -7.24572 -7.24561 -7.24256 -7.24206 -7.23281 -7.23245 -7.23234 -7.23196 -0.95869 -0.91110 -0.90817 -0.87048 -0.85544 -0.85010 -0.84574 -0.80803 -0.78019 -0.77805 -0.75270 -0.71755 -0.65033 -0.64119 -0.63088 -0.61957 -0.59521 -0.54463 -0.53374 -0.51657 -0.50024 -0.49339 -0.48746 -0.48103 -0.47817 -0.46701 -0.45527 -0.45096 -0.43955 -0.42267 -0.41386 -0.41028 -0.40021 -0.38489 -0.38276 -0.37586 -0.36451 -0.35933 -0.35158 -0.34643 -0.33842 -0.33137 -0.32797 -0.32611 -0.32548 -0.31744 -0.28425 -0.28193 -0.27049 -0.25547 -0.06457 -0.04660 -0.04340 -0.03667 -0.03347 -0.02354 -0.01458 -0.00771 0.00197 0.00558 0.00751 0.01032 0.01855 0.02685 0.03440 0.04000 0.04207 0.04281 0.04974 0.05397 0.05983 0.06324 0.06798 0.06969 0.07460 0.07690 0.08794 0.08978 0.09256 0.09316 0.09620 0.10089 0.10572 0.11144 0.11259 0.11452 0.11566 0.11661 0.12279 0.12329 0.12542 0.13055 0.13185 0.13582 0.13908 0.14498 0.14670 0.15134 0.15323 0.15640 0.16217 0.16309 0.16678 0.16997 0.17213 0.17302 0.18098 0.18550 0.18765 0.19244 0.19398 0.19885 0.20113 0.20377 0.20781 0.21438 0.21573 0.21813 0.21834 0.22047 0.22302 0.22645 0.23467 0.23630 0.23940 0.24148 0.24639 0.24720 0.24961 0.25629 0.25981 0.26409 0.26993 0.27130 0.27673 0.28268 0.28549 0.29023 0.29250 0.29717 0.30437 0.30781 0.31131 0.31534 0.32059 0.32666 0.33691 0.33975 0.34624 0.34825 0.35808 0.36399 0.38349 0.41629 0.42666 0.43142 0.43446 0.44188 0.44347 0.45108 0.45811 0.45957 0.46981 0.47468 0.47689 0.48285 0.49046 0.49388 0.49701 0.50277 0.50389 0.51160 0.51340 0.52295 0.52687 0.53374 0.53680 0.54670 0.55102 0.56196 0.57211 0.57523 0.57674 0.58217 0.58464 0.59072 0.60398 0.60800 0.61328 0.61938 0.63660 0.64160 0.64768 0.66010 0.66585 0.67138 0.67209 0.67559 0.68322 0.68881 0.69812 0.70278 0.70753 0.71091 0.71401 0.72468 0.73125 0.74460 0.74594 0.75517 0.77073 0.78603 0.79371 0.81093 0.81548 0.82359 0.82980 0.83481 0.83719 0.83982 0.84358 0.84649 0.84690 0.84933 0.85611 0.85958 0.86309 0.86352 0.86666 0.87985 0.88296 0.89326 0.89414 0.90174 0.90985 0.92229 0.92724 0.93336 0.93949 0.94350 0.94689 0.95551 0.96528 0.96919 0.97088 0.97869 0.98996 1.00595 1.00965 1.02400 1.03014 1.03641 1.05267 1.05403 1.07263 1.07619 1.09109 1.10256 1.11390 1.12600 1.13180 1.14202 1.15517 1.16454 1.18088 1.19147 1.20601 1.23092 1.24159 1.24909 1.26208 1.28093 1.28831 1.29390 1.30520 1.32756 1.33918 1.35265 1.38197 1.39846 1.44678 1.45098 1.46832 1.48349 1.50070 1.50828 1.52029 1.53349 1.54465 1.54851 1.55860 1.57361 1.57677 1.58022 1.59958 1.60534 1.61123 1.62542 1.64923 1.67799 1.68587 1.70098 1.71324 1.72370 1.73138 1.74947 1.76320 1.77045 1.78350 1.79814 1.80701 1.83495 1.83800 1.84997 1.87180 1.88547 1.89156 1.90654 1.91679 1.92164 1.93268 1.95206 1.95456 1.96189 1.96727 1.97389 1.97844 2.00036 2.01344 2.04056 2.06599 2.06883 2.06973 2.07202 2.09299 2.15390 2.16537 2.16998 2.19203 2.24916 2.25744 2.26207 2.27018 2.28196 2.28651 2.30307 2.31160 2.31255 2.32946 2.34080 2.36564 2.37237 2.37914 2.39092 2.39604 2.41316 2.42662 2.42989 2.43684 2.48009 2.52954 2.53137 2.53510 2.54164 2.57362 2.58285 2.61557 2.62383 2.63372 2.65457 2.66705 2.68372 2.69834 2.71454 2.71906 2.72780 2.73461 2.74057 2.74269 2.75787 2.77523 2.78906 2.79651 2.79986 2.82743 2.84056 2.84994 2.85308 2.87179 2.90385 2.92157 2.92469 2.93026 2.93423 2.95983 2.97498 3.04822 3.05854 3.07468 3.09589 3.11183 3.11705 3.15311 3.17794 3.19224 3.22351 3.34128 3.34326 3.36475 3.44152 3.44972 3.49238 3.50370 3.58953 3.60272 3.66011 3.66714 3.79789 3.80355 3.83521 3.97592 3.98001 4.12245 4.13718 4.13978 4.14231 4.27590 4.31579 4.82759 4.82926 9.77187 9.77331 9.78935 9.81038 9.88079 23.44409 23.54887 23.55765 23.81653 23.91546 23.91615 23.95054 23.95685 24.03753 24.04830 24.08204 24.08696 24.16121 24.16376 25.82549 25.82703 25.91666 25.94004 26.02235 26.06451 26.11297 26.11595 26.12527 26.12943 26.56923 26.57668 26.59836 26.63944 26.87076 215.76265 215.76455 215.78864 215.81545 215.91164 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 Cl Cl Cl Cl Cl C C C C C C C C C C C C C C H H H H H H H H H -0.245517 -0.064822 0.027136 0.400400 0.405881 -0.019232 0.776641 0.561601 0.058606 -0.160570 -0.721804 -1.041366 -0.421030 -0.655192 -0.638938 -0.575441 -0.501794 0.802723 0.731360 0.165179 0.128431 0.134975 0.138182 0.117766 0.149615 0.148673 0.149150 0.149385 -0.00000 0.0706 -0.1675 -0.9920 1.0085 -158.1581 -156.8712 -134.5168 -0.7125 3.0525 -1.6660 -8.3094 -7.0225 15.3319 -0.7125 3.0525 -1.6660 -13.2299 18.3571 3.2170 2.0247 37.5149 -12.2479 2.2050 -2.3866 2.6065 8.5661 -7478.8290 -3749.1061 -886.0322 -9.4751 72.1985 -1.3116 -18.0710 5.0952 4.1137 -1863.2187 -1275.6292 -758.4843 2.2033 -21.2122 -16.9221 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 VALENTIN 2023-05-11T00:00:00.000 0 Wavefunction DDT/ CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2840.1915869 RMSD=4.338e-09 Dipole=-0.0257889,-0.0676154,0.3901106 Quadrupole=-6.127909,-5.2485611,11.3764701,0.5387391,2.4198195,1.1127188 PG=C01 [X(C14H9Cl5)] 0 0.4175296234 2.0813382495 -1.7787522717 0 1.506804009 3.0112715013 0.7597175776 0 -1.3842949506 3.0780570784 0.3188120796 0 4.8465569232 -2.8191060237 -0.2563612762 0 -5.1642084953 -2.4203051374 -0.0380888791 0 -0.0061308025 0.7186972281 0.6560713491 0 1.2088950905 -0.1678564119 0.3988491727 0 -1.3231291021 -0.0129524063 0.4121016741 0 0.117423395 2.1293219542 0.0013165537 0 2.2375379168 -0.2168858204 1.3432910128 0 -1.9574159686 -0.1245372555 -0.8283940407 0 1.3175799572 -0.9607613657 -0.7468096083 0 -1.9028445408 -0.6580105798 1.5093371824 0 3.3547698851 -1.0252688789 1.1534869553 0 -3.1334385901 -0.856757565 -0.97027541 0 2.4290981119 -1.7701353414 -0.9559264457 0 -3.0730655748 -1.3995182727 1.384332842 0 3.4422888588 -1.7933876053 -0.0020788449 0 -3.6818354327 -1.4927079707 0.1376228864 0 0.0012214591 0.9634048104 1.7207076697 0 2.1732457998 0.3875683997 2.2405400661 0 -1.5546224052 0.3704373662 -1.700083659 0 0.5266978406 -0.9608731754 -1.4846976154 0 -1.4324862412 -0.5864782094 2.4842703817 0 4.1461844654 -1.0586304331 1.8909481034 0 -3.6208614474 -0.9298895534 -1.9339494049 0 2.5074785992 -2.3812852392 -1.8457083822 0 -3.5098419474 -1.8934112835 2.2426539769 Gaussian 16 11-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C14H9Cl5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.41479999999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4175,2.0813,-1.7788;1.5068,3.0113,.7597;-1.3843,3.0781,.3188;4.8466,-2.8191,-.2564;-5.1642,-2.4203,-.0381;-.0061,.7187,.6561;1.2089,-.1679,.3988;-1.3231,-.013,.4121;.1174,2.1293,.0013;2.2375,-.2169,1.3433;-1.9574,-.1245,-.8284;1.3176,-.9608,-.7468;-1.9028,-.658,1.5093;3.3548,-1.0253,1.1535;-3.1334,-.8568,-.9703;2.4291,-1.7701,-.9559;-3.0731,-1.3995,1.3843;3.4423,-1.7934,-.0021;-3.6818,-1.4927,.1376;.0012,.9634,1.7207;2.1732,.3876,2.2405;-1.5546,.3704,-1.7001;.5267,-.9609,-1.4847;-1.4325,-.5865,2.4843;4.1462,-1.0586,1.8909;-3.6209,-.9299,-1.9339;2.5075,-2.3813,-1.8457;-3.5098,-1.8934,2.2427; oldchk=/home/valentin/Almacen/Insecticides/G3/DDT/gaussian/gas/CONF1/opt-b3lyp- #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 DDT/ CONF1 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 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 512 A 512 841 531 89 89 2026.5739275873 28 28 28 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 -0.0387330162 0.000000 2.914640 0.000000 2.939353 2.925288 0.000000 6.778518 6.795562 8.598306 0.000000 7.379058 8.639498 6.681849 10.021083 0.000000 2.822170 2.748747 2.753118 6.074304 6.077908 0.000000 3.229100 3.213383 4.155357 4.548737 6.773543 1.525919 0.000000 3.495109 4.156355 3.093022 6.810754 4.555426 1.526210 2.536793 0.000000 1.805827 1.812011 1.804456 6.849675 6.971104 1.560074 2.574174 2.614053 0.000000 4.282688 3.360882 5.002387 4.017140 7.845325 2.526190 1.397312 3.686062 3.435182 0.000000 3.377785 4.935202 3.449806 7.340434 4.022269 2.592720 3.396105 1.397713 3.173840 4.724657 0.000000 3.336070 4.252349 4.974709 4.018415 6.681776 2.557512 1.397514 3.035583 3.398335 2.401706 3.381054 0.000000 4.868234 5.064708 3.955306 7.303591 4.017052 2.494175 3.340114 1.398605 3.758302 4.167125 2.398449 3.943728 0.000000 5.184247 4.456870 6.323978 2.725977 8.714297 3.818965 2.430928 4.843261 4.664692 1.392019 5.740948 2.786652 5.282425 0.000000 4.679254 6.283819 4.494888 8.248686 2.727211 3.860973 4.604883 2.429031 4.519819 5.882977 1.392590 4.457838 2.775309 6.829027 0.000000 4.422364 5.162936 6.298563 2.726507 7.676161 3.837078 2.427264 4.363302 4.633133 2.781309 4.686765 1.390787 5.106865 2.421016 5.637045 0.000000 5.857109 6.389086 4.902648 8.211427 2.727301 3.797801 4.563262 2.435175 4.954257 5.440847 2.786828 4.900209 1.390999 6.442858 2.417109 5.990657 0.000000 5.226781 5.235569 6.865119 1.757477 8.629375 4.316866 2.791262 5.103989 5.142217 2.397249 5.711801 2.400475 5.669560 1.390323 6.712293 1.391733 6.672864 0.000000 5.766376 6.898899 5.118927 8.639909 1.757481 4.320869 5.073728 2.797948 5.250909 6.174167 2.403893 5.104835 2.396483 7.124907 1.390184 6.214203 1.390529 7.131835 0.000000 3.697203 2.717359 2.890799 6.457048 6.420633 1.092422 2.117909 2.102291 2.080666 2.556685 3.393788 3.394681 2.509807 3.939905 4.514474 4.531136 3.892017 4.733798 4.701442 0.000000 4.701713 3.085579 4.856734 4.864552 8.180131 2.714750 2.151812 3.965885 3.503460 1.083769 5.171361 3.387391 4.271113 2.138643 6.326024 3.865041 5.608079 3.375852 6.499206 2.306405 0.000000 2.612040 4.732543 3.381739 7.296069 4.855881 2.840876 3.511739 2.159144 2.963811 4.897709 1.080317 3.306111 3.388118 5.847478 2.128682 4.583214 3.866786 5.703901 3.372464 3.804481 5.424556 0.000000 3.058339 4.666470 4.818454 4.860352 6.050540 2.772680 2.154534 2.813940 3.453267 3.387921 2.702039 1.081653 3.867641 3.868095 3.697576 2.133924 4.624072 3.375190 4.541643 3.775393 4.290316 2.480055 0.000000 5.358467 4.955534 4.256801 7.205697 4.863226 2.660880 3.391330 2.152853 3.992850 3.861024 3.385659 4.259440 1.084827 4.988120 3.860075 5.305453 2.135977 5.603748 3.374549 2.245147 3.742923 4.294115 4.441991 0.000000 6.101555 4.980975 7.083078 2.863692 9.605142 4.682471 3.412844 5.761408 5.473999 2.156709 6.746947 3.868895 6.074280 1.082266 7.824338 3.399900 7.245028 2.149160 8.033708 4.615011 2.471071 6.887448 4.950275 5.629967 0.000000 5.039859 7.005822 5.112807 8.836324 2.863136 4.742607 5.417489 3.409443 5.203730 6.750520 2.153577 5.079218 3.857684 7.628944 1.082403 6.185835 3.395825 7.373320 2.147532 5.482752 7.261800 2.452527 4.171934 4.942427 8.658719 0.000000 4.928223 6.072006 7.045244 2.861643 7.881865 4.710311 3.409344 5.037883 5.428576 3.863575 5.105206 2.154374 5.803185 3.398802 5.908512 1.082294 6.522232 2.149061 6.559785 5.494324 4.947291 4.908549 2.464019 6.123183 4.289216 6.298483 0.000000 6.884373 7.170896 5.738869 8.771054 2.866415 4.649338 5.351975 3.415957 5.861999 6.054087 3.869144 5.754192 2.155553 7.004488 3.396947 6.746638 1.082321 7.306227 2.149721 4.556467 6.123754 4.949048 5.572830 2.466143 7.709429 4.287740 7.291150 0.000000 C14H9Cl5 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 0 345.41479999999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4178,2.0889,1.8298;-1.475,3.0474,-.7116;1.4134,3.0716,-.2488;-4.903,-2.7411,.248;5.1137,-2.4808,.1064;.0051,.7335,-.6091;-1.224,-.1374,-.3657;1.31,-.0177,-.3593;-.1037,2.1422,.0523;-2.2461,-.1671,-1.3181;1.9333,-.1447,.8852;-1.3523,-.9348,.7748;1.8889,-.665,-1.4557;-3.3759,-.9608,-1.1409;3.0979,-.894,1.0319;-2.4765,-1.7297,.9712;3.0477,-1.4234,-1.326;-3.4827,-1.7338,.0098;3.6457,-1.5317,-.0753;.0092,.9839,-1.6724;-2.1667,.4412,-2.2115;1.5309,.3511,1.7566;-.5671,-.9499,1.5185;1.4269,-.5817,-2.4337;-4.1621,-.9792,-1.8844;3.577,-.9791,1.9987;-2.57,-2.3444,1.8571;3.484,-1.9187,-2.1837; 0.2764894 0.1568241 0.1138581 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= 512 RedAO= T EigKep= 1.06D-06 NBF= 512 NBsUse= 508 1.00D-06 EigRej= 9.23D-07 NBFU= 508 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= 520 519 520 520 520 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -2840.19158693032 -2840.19158693 1 2.832367383579e+03 -1.077194887465e+04 3.072854709571e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246150573 LenY= 4245868081 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 4.6157 268.61 0.0931 0.000 89 90 0.69647 -2840.02196309 2 Singlet-A 4.9353 251.22 0.0060 0.000 86 90 0.17844 86 92 -0.16193 86 94 -0.11219 87 90 0.19690 88 91 -0.10717 88 93 -0.11452 89 91 0.49780 89 92 0.27904 89 94 -0.11835 3 Singlet-A 4.9703 249.45 0.0106 0.000 86 90 -0.15388 87 90 0.32565 87 91 0.11326 87 94 0.12406 88 90 0.18505 88 92 0.18073 89 91 -0.23290 89 92 0.31412 89 93 -0.29794 4 Singlet-A 5.0395 246.03 0.0485 0.000 88 90 0.65744 88 91 -0.10045 89 94 -0.11651 5 Singlet-A 5.2456 236.36 0.1456 0.000 86 90 0.23893 87 90 -0.10299 88 91 -0.10685 89 91 -0.35196 89 92 0.37243 89 93 0.32936 89 94 -0.10134 6 Singlet-A 5.3724 230.78 0.0231 0.000 86 90 0.30451 87 90 0.44940 87 91 -0.10189 88 91 -0.14758 88 93 -0.15437 89 91 -0.15842 89 92 -0.31398 7 Singlet-A 5.4240 228.58 0.0102 0.000 86 90 0.42371 86 91 -0.11018 87 90 -0.23101 87 91 0.13662 87 94 0.10458 88 92 -0.12022 89 93 -0.41852 8 Singlet-A 5.4686 226.72 0.0155 0.000 86 90 0.14327 86 92 0.13446 87 90 0.10002 88 91 -0.12118 88 92 0.15899 88 93 0.18617 89 92 0.12927 89 94 0.56662 9 Singlet-A 5.4866 225.98 0.0236 0.000 86 90 0.25792 86 92 0.15064 88 91 0.54417 88 92 0.18627 89 93 0.17110 89 94 -0.10494 10 Singlet-A 5.5645 222.81 0.0101 0.000 87 90 -0.17492 87 91 0.25233 87 94 0.13416 88 91 -0.17687 88 92 0.45188 88 93 -0.24488 89 92 -0.12832 89 93 0.11680 89 95 0.17010 PT20876.800S 2023-05-11T18:02:39.000 -101.57984 -101.57678 -101.57651 -101.56341 -101.56292 -10.37668 -10.25291 -10.25290 -10.24126 -10.21550 -10.21305 -10.20382 -10.20325 -10.20319 -10.20304 -10.20200 -10.20198 -10.20144 -10.20139 -9.49484 -9.49158 -9.49141 -9.47796 -9.47748 -7.25997 -7.25682 -7.25662 -7.24922 -7.24904 -7.24595 -7.24572 -7.24572 -7.24561 -7.24256 -7.24206 -7.23281 -7.23245 -7.23234 -7.23196 -0.95869 -0.91110 -0.90817 -0.87048 -0.85544 -0.85010 -0.84574 -0.80803 -0.78019 -0.77805 -0.75270 -0.71755 -0.65033 -0.64119 -0.63088 -0.61957 -0.59521 -0.54463 -0.53374 -0.51657 -0.50024 -0.49339 -0.48746 -0.48103 -0.47817 -0.46701 -0.45527 -0.45096 -0.43955 -0.42267 -0.41386 -0.41028 -0.40021 -0.38489 -0.38276 -0.37586 -0.36451 -0.35933 -0.35158 -0.34643 -0.33842 -0.33137 -0.32797 -0.32611 -0.32548 -0.31744 -0.28425 -0.28193 -0.27049 -0.25547 -0.06457 -0.04660 -0.04340 -0.03667 -0.03347 -0.02354 -0.01458 -0.00771 0.00197 0.00558 0.00751 0.01032 0.01855 0.02685 0.03440 0.04000 0.04207 0.04281 0.04974 0.05397 0.05983 0.06324 0.06798 0.06969 0.07460 0.07690 0.08794 0.08978 0.09256 0.09316 0.09620 0.10089 0.10572 0.11144 0.11259 0.11452 0.11566 0.11661 0.12279 0.12329 0.12542 0.13055 0.13185 0.13582 0.13908 0.14498 0.14670 0.15134 0.15323 0.15640 0.16217 0.16309 0.16678 0.16997 0.17213 0.17302 0.18098 0.18550 0.18765 0.19244 0.19398 0.19885 0.20113 0.20377 0.20781 0.21438 0.21573 0.21813 0.21834 0.22047 0.22302 0.22645 0.23467 0.23630 0.23940 0.24148 0.24639 0.24720 0.24961 0.25629 0.25981 0.26409 0.26993 0.27130 0.27673 0.28268 0.28549 0.29023 0.29250 0.29717 0.30437 0.30781 0.31131 0.31534 0.32059 0.32666 0.33691 0.33975 0.34624 0.34825 0.35808 0.36399 0.38349 0.41629 0.42666 0.43142 0.43446 0.44188 0.44347 0.45108 0.45811 0.45957 0.46981 0.47468 0.47689 0.48285 0.49046 0.49388 0.49701 0.50277 0.50389 0.51160 0.51340 0.52295 0.52687 0.53374 0.53680 0.54670 0.55102 0.56196 0.57211 0.57523 0.57674 0.58217 0.58464 0.59072 0.60398 0.60800 0.61328 0.61938 0.63660 0.64160 0.64768 0.66010 0.66585 0.67138 0.67209 0.67559 0.68322 0.68881 0.69812 0.70278 0.70753 0.71091 0.71401 0.72468 0.73125 0.74460 0.74594 0.75517 0.77073 0.78603 0.79371 0.81093 0.81548 0.82359 0.82980 0.83481 0.83719 0.83982 0.84358 0.84649 0.84690 0.84933 0.85611 0.85958 0.86309 0.86352 0.86666 0.87985 0.88296 0.89326 0.89414 0.90174 0.90985 0.92229 0.92724 0.93336 0.93949 0.94350 0.94689 0.95551 0.96528 0.96919 0.97088 0.97869 0.98996 1.00595 1.00965 1.02400 1.03014 1.03641 1.05267 1.05403 1.07263 1.07619 1.09109 1.10256 1.11390 1.12600 1.13180 1.14202 1.15517 1.16454 1.18088 1.19147 1.20601 1.23092 1.24159 1.24909 1.26208 1.28093 1.28831 1.29390 1.30520 1.32756 1.33918 1.35265 1.38197 1.39846 1.44678 1.45098 1.46832 1.48349 1.50070 1.50828 1.52029 1.53349 1.54465 1.54851 1.55860 1.57361 1.57677 1.58022 1.59958 1.60534 1.61123 1.62542 1.64923 1.67799 1.68587 1.70098 1.71324 1.72370 1.73138 1.74947 1.76320 1.77045 1.78350 1.79814 1.80701 1.83495 1.83800 1.84997 1.87180 1.88547 1.89156 1.90654 1.91679 1.92164 1.93268 1.95206 1.95456 1.96189 1.96727 1.97389 1.97844 2.00036 2.01344 2.04056 2.06599 2.06883 2.06973 2.07202 2.09299 2.15390 2.16537 2.16998 2.19203 2.24916 2.25744 2.26207 2.27018 2.28196 2.28651 2.30307 2.31160 2.31255 2.32946 2.34080 2.36564 2.37237 2.37914 2.39092 2.39604 2.41316 2.42662 2.42989 2.43684 2.48009 2.52954 2.53137 2.53510 2.54164 2.57362 2.58285 2.61557 2.62383 2.63372 2.65457 2.66705 2.68372 2.69834 2.71454 2.71906 2.72780 2.73461 2.74057 2.74269 2.75787 2.77523 2.78906 2.79651 2.79986 2.82743 2.84056 2.84994 2.85308 2.87179 2.90385 2.92157 2.92469 2.93026 2.93423 2.95983 2.97498 3.04822 3.05854 3.07468 3.09589 3.11183 3.11705 3.15311 3.17794 3.19224 3.22351 3.34128 3.34326 3.36475 3.44152 3.44972 3.49238 3.50370 3.58953 3.60272 3.66011 3.66714 3.79789 3.80355 3.83521 3.97592 3.98001 4.12245 4.13718 4.13978 4.14231 4.27590 4.31579 4.82759 4.82926 9.77187 9.77331 9.78935 9.81038 9.88079 23.44409 23.54887 23.55765 23.81653 23.91546 23.91615 23.95054 23.95685 24.03753 24.04830 24.08204 24.08696 24.16121 24.16376 25.82549 25.82703 25.91666 25.94004 26.02235 26.06451 26.11297 26.11595 26.12527 26.12943 26.56923 26.57668 26.59836 26.63944 26.87076 215.76265 215.76455 215.78864 215.81545 215.91164 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 Cl Cl Cl Cl Cl C C C C C C C C C C C C C C H H H H H H H H H -0.245517 -0.064822 0.027136 0.400400 0.405881 -0.019232 0.776641 0.561601 0.058606 -0.160570 -0.721804 -1.041366 -0.421030 -0.655191 -0.638938 -0.575441 -0.501794 0.802723 0.731360 0.165179 0.128431 0.134975 0.138182 0.117766 0.149615 0.148673 0.149150 0.149385 -0.00000 0.0706 -0.1675 -0.9920 1.0085 -158.1581 -156.8712 -134.5168 -0.7125 3.0525 -1.6660 -8.3094 -7.0225 15.3319 -0.7125 3.0525 -1.6660 -13.2299 18.3571 3.2170 2.0247 37.5149 -12.2479 2.2050 -2.3866 2.6065 8.5661 -7478.8290 -3749.1061 -886.0322 -9.4751 72.1985 -1.3116 -18.0710 5.0952 4.1137 -1863.2187 -1275.6292 -758.4843 2.2033 -21.2122 -16.9221 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 VALENTIN 2023-05-11T00:00:00.000 0 Electronic spectrum DDT/ CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2840.1915869 RMSD=5.537e-09 PG=C01 [X(C14H9Cl5)] 0 0.4175296234 2.0813382495 -1.7787522717 0 1.506804009 3.0112715013 0.7597175776 0 -1.3842949506 3.0780570784 0.3188120796 0 4.8465569232 -2.8191060237 -0.2563612762 0 -5.1642084953 -2.4203051374 -0.0380888791 0 -0.0061308025 0.7186972281 0.6560713491 0 1.2088950905 -0.1678564119 0.3988491727 0 -1.3231291021 -0.0129524063 0.4121016741 0 0.117423395 2.1293219542 0.0013165537 0 2.2375379168 -0.2168858204 1.3432910128 0 -1.9574159686 -0.1245372555 -0.8283940407 0 1.3175799572 -0.9607613657 -0.7468096083 0 -1.9028445408 -0.6580105798 1.5093371824 0 3.3547698851 -1.0252688789 1.1534869553 0 -3.1334385901 -0.856757565 -0.97027541 0 2.4290981119 -1.7701353414 -0.9559264457 0 -3.0730655748 -1.3995182727 1.384332842 0 3.4422888588 -1.7933876053 -0.0020788449 0 -3.6818354327 -1.4927079707 0.1376228864 0 0.0012214591 0.9634048104 1.7207076697 0 2.1732457998 0.3875683997 2.2405400661 0 -1.5546224052 0.3704373662 -1.700083659 0 0.5266978406 -0.9608731754 -1.4846976154 0 -1.4324862412 -0.5864782094 2.4842703817 0 4.1461844654 -1.0586304331 1.8909481034 0 -3.6208614474 -0.9298895534 -1.9339494049 0 2.5074785992 -2.3812852392 -1.8457083822 0 -3.5098419474 -1.8934112835 2.2426539769 Gaussian 16 11-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C14H9Cl5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.41479999999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4175,2.0813,-1.7788;1.5068,3.0113,.7597;-1.3843,3.0781,.3188;4.8466,-2.8191,-.2564;-5.1642,-2.4203,-.0381;-.0061,.7187,.6561;1.2089,-.1679,.3988;-1.3231,-.013,.4121;.1174,2.1293,.0013;2.2375,-.2169,1.3433;-1.9574,-.1245,-.8284;1.3176,-.9608,-.7468;-1.9028,-.658,1.5093;3.3548,-1.0253,1.1535;-3.1334,-.8568,-.9703;2.4291,-1.7701,-.9559;-3.0731,-1.3995,1.3843;3.4423,-1.7934,-.0021;-3.6818,-1.4927,.1376;.0012,.9634,1.7207;2.1732,.3876,2.2405;-1.5546,.3704,-1.7001;.5267,-.9609,-1.4847;-1.4325,-.5865,2.4843;4.1462,-1.0586,1.8909;-3.6209,-.9299,-1.9339;2.5075,-2.3813,-1.8457;-3.5098,-1.8934,2.2427; oldchk=/home/valentin/Almacen/Insecticides/G3/DDT/gaussian/gas/CONF1/opt-b3lyp- #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 DDT/ CONF1 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 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 976 A 862 A 862 1286 976 89 89 2026.5739275873 28 28 28 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 -0.0387330162 0.000000 2.914640 0.000000 2.939353 2.925288 0.000000 6.778518 6.795562 8.598306 0.000000 7.379058 8.639498 6.681849 10.021083 0.000000 2.822170 2.748747 2.753118 6.074304 6.077908 0.000000 3.229100 3.213383 4.155357 4.548737 6.773543 1.525919 0.000000 3.495109 4.156355 3.093022 6.810754 4.555426 1.526210 2.536793 0.000000 1.805827 1.812011 1.804456 6.849675 6.971104 1.560074 2.574174 2.614053 0.000000 4.282688 3.360882 5.002387 4.017140 7.845325 2.526190 1.397312 3.686062 3.435182 0.000000 3.377785 4.935202 3.449806 7.340434 4.022269 2.592720 3.396105 1.397713 3.173840 4.724657 0.000000 3.336070 4.252349 4.974709 4.018415 6.681776 2.557512 1.397514 3.035583 3.398335 2.401706 3.381054 0.000000 4.868234 5.064708 3.955306 7.303591 4.017052 2.494175 3.340114 1.398605 3.758302 4.167125 2.398449 3.943728 0.000000 5.184247 4.456870 6.323978 2.725977 8.714297 3.818965 2.430928 4.843261 4.664692 1.392019 5.740948 2.786652 5.282425 0.000000 4.679254 6.283819 4.494888 8.248686 2.727211 3.860973 4.604883 2.429031 4.519819 5.882977 1.392590 4.457838 2.775309 6.829027 0.000000 4.422364 5.162936 6.298563 2.726507 7.676161 3.837078 2.427264 4.363302 4.633133 2.781309 4.686765 1.390787 5.106865 2.421016 5.637045 0.000000 5.857109 6.389086 4.902648 8.211427 2.727301 3.797801 4.563262 2.435175 4.954257 5.440847 2.786828 4.900209 1.390999 6.442858 2.417109 5.990657 0.000000 5.226781 5.235569 6.865119 1.757477 8.629375 4.316866 2.791262 5.103989 5.142217 2.397249 5.711801 2.400475 5.669560 1.390323 6.712293 1.391733 6.672864 0.000000 5.766376 6.898899 5.118927 8.639909 1.757481 4.320869 5.073728 2.797948 5.250909 6.174167 2.403893 5.104835 2.396483 7.124907 1.390184 6.214203 1.390529 7.131835 0.000000 3.697203 2.717359 2.890799 6.457048 6.420633 1.092422 2.117909 2.102291 2.080666 2.556685 3.393788 3.394681 2.509807 3.939905 4.514474 4.531136 3.892017 4.733798 4.701442 0.000000 4.701713 3.085579 4.856734 4.864552 8.180131 2.714750 2.151812 3.965885 3.503460 1.083769 5.171361 3.387391 4.271113 2.138643 6.326024 3.865041 5.608079 3.375852 6.499206 2.306405 0.000000 2.612040 4.732543 3.381739 7.296069 4.855881 2.840876 3.511739 2.159144 2.963811 4.897709 1.080317 3.306111 3.388118 5.847478 2.128682 4.583214 3.866786 5.703901 3.372464 3.804481 5.424556 0.000000 3.058339 4.666470 4.818454 4.860352 6.050540 2.772680 2.154534 2.813940 3.453267 3.387921 2.702039 1.081653 3.867641 3.868095 3.697576 2.133924 4.624072 3.375190 4.541643 3.775393 4.290316 2.480055 0.000000 5.358467 4.955534 4.256801 7.205697 4.863226 2.660880 3.391330 2.152853 3.992850 3.861024 3.385659 4.259440 1.084827 4.988120 3.860075 5.305453 2.135977 5.603748 3.374549 2.245147 3.742923 4.294115 4.441991 0.000000 6.101555 4.980975 7.083078 2.863692 9.605142 4.682471 3.412844 5.761408 5.473999 2.156709 6.746947 3.868895 6.074280 1.082266 7.824338 3.399900 7.245028 2.149160 8.033708 4.615011 2.471071 6.887448 4.950275 5.629967 0.000000 5.039859 7.005822 5.112807 8.836324 2.863136 4.742607 5.417489 3.409443 5.203730 6.750520 2.153577 5.079218 3.857684 7.628944 1.082403 6.185835 3.395825 7.373320 2.147532 5.482752 7.261800 2.452527 4.171934 4.942427 8.658719 0.000000 4.928223 6.072006 7.045244 2.861643 7.881865 4.710311 3.409344 5.037883 5.428576 3.863575 5.105206 2.154374 5.803185 3.398802 5.908512 1.082294 6.522232 2.149061 6.559785 5.494324 4.947291 4.908549 2.464019 6.123183 4.289216 6.298483 0.000000 6.884373 7.170896 5.738869 8.771054 2.866415 4.649338 5.351975 3.415957 5.861999 6.054087 3.869144 5.754192 2.155553 7.004488 3.396947 6.746638 1.082321 7.306227 2.149721 4.556467 6.123754 4.949048 5.572830 2.466143 7.709429 4.287740 7.291150 0.000000 C14H9Cl5 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 0 345.41479999999984 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0Cl0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4178,2.0889,1.8298;-1.475,3.0474,-.7116;1.4134,3.0716,-.2488;-4.903,-2.7411,.248;5.1137,-2.4808,.1064;.0051,.7335,-.6091;-1.224,-.1374,-.3657;1.31,-.0177,-.3593;-.1037,2.1422,.0523;-2.2461,-.1671,-1.3181;1.9333,-.1447,.8852;-1.3523,-.9348,.7748;1.8889,-.665,-1.4557;-3.3759,-.9608,-1.1409;3.0979,-.894,1.0319;-2.4765,-1.7297,.9712;3.0477,-1.4234,-1.326;-3.4827,-1.7338,.0098;3.6457,-1.5317,-.0753;.0092,.9839,-1.6724;-2.1667,.4412,-2.2115;1.5309,.3511,1.7566;-.5671,-.9499,1.5185;1.4269,-.5817,-2.4337;-4.1621,-.9792,-1.8844;3.577,-.9791,1.9987;-2.57,-2.3444,1.8571;3.484,-1.9187,-2.1837; 0.2764894 0.1568241 0.1138581 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= 862 RedAO= T EigKep= 1.07D-06 NBF= 862 NBsUse= 856 1.00D-06 EigRej= 8.37D-07 NBFU= 856 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= 953 953 953 953 953 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -2840.19419700864 -2840.25244188845 -0.058244879805 -2840.25097308442 0.001468804031 -2840.25322289388 -0.002249809459 -2840.25324883143 -0.000025937548 -2840.25325825672 -0.000009425290 -2840.25326085383 -0.000002597117 -2840.25326094643 -0.000000092596 -2840.25326095445 -0.000000008024 -2840.25326095506 -0.000000000610 -2840.25326095458 0.000000000485 -2840.25326095493 -0.000000000354 -2840.25326095493 0.000000000001 -2840.25326095 13 2.832140973955e+03 -1.077221587083e+04 3.073286441347e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244795577 LenY= 4243842025 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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5.62079 5.62973 5.79787 5.81511 5.84238 5.85442 5.85926 5.87011 5.88339 5.93872 5.94976 5.98210 6.00949 6.18190 6.18990 6.57858 6.58240 7.07457 7.07961 7.10775 7.11740 7.12859 7.13714 7.14188 7.17487 7.18178 7.18882 7.20045 7.20239 7.25965 7.26074 7.27266 7.27604 7.29698 7.30216 7.36033 7.37405 7.38154 7.39535 7.40965 7.41707 7.42371 7.43069 7.44180 7.45554 7.46706 7.47747 7.51552 7.56385 7.57608 7.59466 7.61043 7.61888 7.62394 7.65887 7.67854 7.72147 7.82391 7.84508 7.85032 7.86535 7.86749 7.87304 7.88148 7.89714 7.92339 7.93994 7.94697 7.95149 7.96533 8.02635 8.03418 8.22692 8.26000 8.27083 8.27936 8.34505 8.35076 8.39167 8.42434 8.43132 8.43833 8.47236 8.62362 8.85786 9.36324 9.36588 10.02645 10.03082 10.05265 10.06303 10.07206 23.94782 23.97910 23.99424 24.46612 24.94282 24.94647 24.95124 24.95287 25.34505 25.34964 25.39941 25.40232 25.77671 25.78046 26.03935 26.04246 26.10700 26.24546 26.35412 26.48883 26.78898 26.83019 27.09396 27.10844 28.07430 28.11476 28.14719 28.35681 28.45378 216.03259 216.03731 216.08237 216.09600 216.13345 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 Cl Cl Cl Cl Cl C C C C C C C C C C C C C C H H H H H H H H H -0.690776 -0.706929 -0.664402 -0.259266 -0.267015 -0.050683 0.919769 1.047564 1.422686 -0.200821 -0.226247 -0.285693 -0.437908 -0.803212 -0.785894 -0.670330 -0.681584 0.951658 1.052435 0.150745 0.137178 0.166926 0.151744 0.138405 0.148688 0.147898 0.146394 0.148669 -0.00000 0.0500 -0.0301 -0.9337 0.9355 -157.6575 -155.6921 -134.4616 -0.7410 2.8742 -1.4549 -8.3871 -6.4217 14.8088 -0.7410 2.8742 -1.4549 -12.9668 21.1233 3.7044 1.7087 38.8074 -11.6008 2.0112 -1.7048 2.9325 8.0363 -7461.9163 -3723.9736 -887.5879 -8.8790 69.0630 -2.4372 -16.1542 4.4282 4.6460 -1859.7173 -1274.6522 -755.5543 3.0847 -20.4175 -16.4197 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 VALENTIN 2023-05-11T00:00:00.000 0 Single Point DDT/ CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2840.253261 RMSD=2.313e-09 Dipole=-0.0170985,-0.0135653,0.3674254 Quadrupole=-6.1870112,-4.8009145,10.9879257,0.5665397,2.2827539,0.9619879 PG=C01 [X(C14H9Cl5)] 0 0.4175296234 2.0813382495 -1.7787522717 0 1.506804009 3.0112715013 0.7597175776 0 -1.3842949506 3.0780570784 0.3188120796 0 4.8465569232 -2.8191060237 -0.2563612762 0 -5.1642084953 -2.4203051374 -0.0380888791 0 -0.0061308025 0.7186972281 0.6560713491 0 1.2088950905 -0.1678564119 0.3988491727 0 -1.3231291021 -0.0129524063 0.4121016741 0 0.117423395 2.1293219542 0.0013165537 0 2.2375379168 -0.2168858204 1.3432910128 0 -1.9574159686 -0.1245372555 -0.8283940407 0 1.3175799572 -0.9607613657 -0.7468096083 0 -1.9028445408 -0.6580105798 1.5093371824 0 3.3547698851 -1.0252688789 1.1534869553 0 -3.1334385901 -0.856757565 -0.97027541 0 2.4290981119 -1.7701353414 -0.9559264457 0 -3.0730655748 -1.3995182727 1.384332842 0 3.4422888588 -1.7933876053 -0.0020788449 0 -3.6818354327 -1.4927079707 0.1376228864 0 0.0012214591 0.9634048104 1.7207076697 0 2.1732457998 0.3875683997 2.2405400661 0 -1.5546224052 0.3704373662 -1.700083659 0 0.5266978406 -0.9608731754 -1.4846976154 0 -1.4324862412 -0.5864782094 2.4842703817 0 4.1461844654 -1.0586304331 1.8909481034 0 -3.6208614474 -0.9298895534 -1.9339494049 0 2.5074785992 -2.3812852392 -1.8457083822 0 -3.5098419474 -1.8934112835 2.2426539769