Gaussian 09 GINC-KIMIK6014 EGARCIA opt freq EM64L-G09RevD.01 20-Oct-2022 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP Gen FOpt #p opt=(maxstep=17) freq=noraman b3lyp gen scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=512) 191.5921 1 1 AuxInfo=1/0/N:17,21,6,5,1,4,25,13,11,12,16,2,3,28/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.2,10.2,11.3,12.3,13.3/rA:28nC3C3C3C3C3C3HHHHC2C2CHHC3CHHHCHHHCHHCl/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s3;s11;s2;s13;s13;;s16;s17;s17;s17;s16;s21;s21;s21;s13s16;s25;s25;s12;/rC:3.4869,.2428,-.3509;2.0946,.1316,-.3818;1.497,-1.0976,-.0062;2.3119,-2.1778,.3805;3.6987,-2.0472,.3966;4.289,-.8348,.0316;3.9498,1.1844,-.6351;1.8441,-3.1151,.6651;4.3163,-2.8894,.6944;5.3695,-.7268,.0436;.0738,-1.2347,-.0096;-1.1387,-1.3177,-.0116;1.2343,1.3049,-.7936;.5301,.9941,-1.5728;1.8615,2.0983,-1.213;-.4658,2.9789,.2054;-.8806,3.7934,1.3532;-.3351,4.7497,1.2389;-1.9421,4.0582,1.2973;-.6144,3.3621,2.3196;-.9935,3.2863,-1.1316;-.149,3.4957,-1.8061;-1.462,2.3817,-1.5492;-1.7025,4.1139,-1.1405;.4496,1.8665,.4086;1.0816,2.0382,1.2891;-.2641,1.0733,.7505;-3.0407,-1.491,-.0264; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-292595.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB #p opt=(maxstep=17) freq=noraman b3lyp gen scrf=(solvent=dichlorometha 1/8=17,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,25=1,30=1,70=2201,71=1,72=9,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/8=17,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=9,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 7/30=1/1,2,3,16 1/8=17,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq 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 12 12 12 12 12 12 1 1 1 1 12 12 12 1 1 12 12 1 1 1 12 1 1 1 12 1 1 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 34.9688527 0 0 0 0 0 0 1 1 1 1 0 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 3 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 /mnt/data/applications/G09/g09/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 1 1 1 2 2 3 3 4 4 5 5 6 11 12 13 13 13 16 16 16 17 17 17 21 21 21 25 25 2 6 7 3 13 4 11 5 8 6 9 10 12 28 14 15 25 17 21 25 18 19 20 22 23 24 26 27 1.3971 1.3968 1.087 1.4174 1.5121 1.4072 1.4298 1.3931 1.0855 1.3969 1.086 1.086 1.2153 1.91 1.0953 1.0948 1.5416 1.4672 1.4699 1.4549 1.1069 1.0955 1.0913 1.1009 1.101 1.0898 1.0973 1.1204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 14 14 15 17 17 21 16 16 16 18 18 19 16 16 16 22 22 23 13 13 13 16 16 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 13 13 13 13 13 13 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 6 7 7 3 13 13 4 11 11 5 8 8 6 9 9 5 10 10 14 15 25 15 25 25 21 25 25 18 19 20 19 20 20 22 23 24 23 24 24 16 26 27 26 27 27 121.1258 119.1823 119.6911 118.9013 120.7507 120.3446 119.6275 120.1444 120.226 120.5116 119.0362 120.4522 119.9297 119.7793 120.291 119.9023 119.8418 120.2559 109.8385 109.9166 111.0931 107.5463 109.3254 109.0453 119.6056 119.5369 120.8528 105.0404 111.6051 113.857 105.2737 108.2193 112.1545 108.7651 109.0241 113.5594 104.499 110.4656 110.1215 119.3307 112.9251 107.7098 110.7869 100.5571 103.4639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 A48 A49 3 11 3 11 11 12 11 12 12 28 12 28 14 16 14 16 -1 -1 -2 -2 178.7353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.3053 180.985 179.7078 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 6 6 7 7 2 2 7 7 1 1 13 13 1 1 1 3 3 3 2 2 11 11 3 3 8 8 4 4 9 9 2 2 2 14 14 14 15 15 15 21 21 21 25 25 25 17 17 17 25 25 25 17 17 17 21 21 21 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 2 2 2 2 6 6 6 6 3 3 3 3 13 13 13 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 25 25 25 25 25 25 25 25 25 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 3 13 3 13 5 10 5 10 4 11 4 11 14 15 25 14 15 25 5 8 5 8 6 9 6 9 1 10 1 10 16 26 27 16 26 27 16 26 27 18 19 20 18 19 20 22 23 24 22 23 24 13 26 27 13 26 27 0.499 179.8289 -179.8084 -0.4785 -0.2563 179.7116 -179.9473 0.0206 -0.3712 179.1038 -179.7039 -0.2289 128.7062 10.5677 -110.2134 -51.9736 -170.1121 69.1069 0.0051 -179.9218 -179.4694 0.6037 0.2428 -179.8367 -179.8313 0.0892 -0.1203 179.9119 179.9596 -0.0081 -178.3 48.8856 -64.7196 -56.9186 170.2671 56.6619 60.4067 -72.4077 173.9871 -74.395 39.1708 167.3873 106.3828 -140.0514 -11.835 121.621 -124.9983 -1.8146 -59.1673 54.2135 177.3972 -160.432 -26.7065 82.2033 20.3557 154.0812 -97.009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 1.70e-01 1.00e-07 1.00e-06 144 168 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. NBasis= 228 RedAO= T EigKep= 2.71D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Berny optimization. local minimum Step number 18 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00300 0.00582 0.00915 0.01186 0.01470 0.01710 0.02007 0.02068 0.02103 0.02118 0.02131 0.02143 0.02158 0.02554 0.02861 0.03228 0.03639 0.04873 0.05145 0.05546 0.06106 0.07045 0.07855 0.07961 0.09108 0.09177 0.10026 0.10319 0.13070 0.13616 0.15472 0.15978 0.15999 0.16000 0.16001 0.16007 0.16024 0.16047 0.16093 0.16138 0.21497 0.22012 0.22782 0.23012 0.23976 0.24897 0.25176 0.26736 0.28677 0.29222 0.30950 0.31390 0.32856 0.33547 0.33576 0.33832 0.34074 0.34250 0.34265 0.34647 0.34805 0.34859 0.35183 0.35281 0.35302 0.35334 0.35930 0.36264 0.38372 0.41337 0.41462 0.43472 0.45221 0.45667 0.46230 0.48600 0.99924 -5.64660347e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.63960 2.63977 2.05381 2.67759 2.85795 2.65911 2.69978 2.63219 2.05102 2.63950 2.05181 2.05208 2.29256 3.11508 2.06955 2.06868 2.91126 2.77094 2.77365 2.75966 2.09126 2.07150 2.06152 2.07958 2.08181 2.05920 2.07536 2.10981 2.11457 2.07947 2.08913 2.07166 2.10559 2.10590 2.09265 2.09768 2.09284 2.10080 2.07926 2.10312 2.09248 2.09065 2.10005 2.09419 2.09074 2.09826 1.91911 1.91307 1.94367 1.87448 1.91147 1.90064 2.08832 2.08411 2.11065 1.83593 1.94387 1.98967 1.83214 1.89396 1.95639 1.90355 1.89388 1.98457 1.82177 1.93191 1.92072 2.07833 1.96816 1.90075 1.92153 1.76312 1.79914 3.12116 3.15803 3.15891 3.13741 0.00648 3.13886 -3.14131 -0.00893 -0.00333 3.13643 -3.13869 0.00107 -0.00511 3.13154 -3.13748 -0.00083 2.27645 0.21964 -1.88470 -0.87454 -2.93136 1.24749 0.00062 -3.13904 -3.13604 0.00749 0.00262 -3.13871 -3.14093 0.00093 -0.00131 -3.14106 3.14001 0.00026 -3.12713 0.86474 -1.12109 -1.00067 2.99120 1.00537 1.04442 -1.24689 3.05047 -1.26125 0.71429 2.94923 1.89513 -2.41251 -0.17758 2.15799 -2.15071 -0.00724 -0.99862 0.97586 3.11933 -2.83495 -0.52322 1.36994 0.32162 2.63336 -1.75667 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 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00005 0.00001 -0.00005 0.00000 -0.00002 0.00001 0.00003 0.00002 -0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00001 -0.00008 0.00007 -0.00001 0.00006 0.00003 -0.00005 -0.00003 0.00004 0.00000 -0.00004 -0.00003 -0.00006 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00001 0.00003 0.00003 0.00007 0.00003 0.00005 0.00004 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00021 -0.00028 -0.00031 -0.00019 -0.00026 -0.00029 -0.00020 -0.00027 -0.00030 -0.00003 -0.00004 -0.00004 -0.00009 -0.00010 -0.00010 -0.00019 -0.00019 -0.00017 -0.00013 -0.00014 -0.00012 0.00030 0.00034 0.00043 0.00024 0.00029 0.00037 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00007 -0.00001 -0.00001 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00005 0.00004 -0.00001 0.00003 -0.00002 -0.00002 0.00004 0.00008 -0.00006 0.00000 -0.00006 0.00006 -0.00002 0.00004 -0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00005 -0.00003 -0.00005 0.00009 0.00003 -0.00005 0.00005 0.00001 0.00000 0.00003 -0.00005 0.00002 -0.00006 0.00002 0.00000 0.00003 0.00001 -0.00006 -0.00004 0.00003 0.00004 0.00017 0.00013 0.00012 0.00009 0.00005 0.00004 0.00004 0.00004 0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00014 0.00025 0.00026 0.00008 0.00019 0.00020 0.00014 0.00024 0.00025 0.00044 0.00038 0.00030 0.00033 0.00027 0.00019 0.00000 -0.00001 -0.00002 0.00011 0.00010 0.00009 -0.00001 -0.00012 -0.00007 -0.00012 -0.00023 -0.00018 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00012 -0.00003 -0.00001 0.00005 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00002 -0.00010 0.00004 -0.00003 0.00004 0.00001 0.00000 0.00000 0.00009 -0.00007 0.00001 -0.00007 0.00007 -0.00001 0.00004 -0.00005 0.00002 -0.00001 -0.00003 0.00003 -0.00001 -0.00004 -0.00010 0.00001 0.00008 0.00009 -0.00002 0.00000 -0.00002 0.00004 0.00002 -0.00009 -0.00001 -0.00013 0.00001 0.00000 0.00005 0.00003 -0.00006 -0.00004 0.00006 0.00007 0.00025 0.00017 0.00016 0.00013 0.00005 0.00004 0.00006 0.00004 0.00004 0.00003 -0.00002 -0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00007 -0.00003 -0.00005 -0.00011 -0.00008 -0.00010 -0.00006 -0.00002 -0.00005 0.00040 0.00033 0.00026 0.00024 0.00017 0.00009 -0.00019 -0.00021 -0.00019 -0.00002 -0.00004 -0.00003 0.00028 0.00022 0.00036 0.00012 0.00006 0.00020 2.63959 2.63976 2.05381 2.67760 2.85795 2.65912 2.69974 2.63217 2.05103 2.63951 2.05181 2.05207 2.29255 3.11508 2.06953 2.06867 2.91137 2.77091 2.77364 2.75971 2.09126 2.07152 2.06151 2.07958 2.08181 2.05920 2.07534 2.10976 2.11457 2.07944 2.08915 2.07168 2.10558 2.10589 2.09262 2.09770 2.09286 2.10081 2.07926 2.10311 2.09249 2.09064 2.10005 2.09417 2.09075 2.09826 1.91914 1.91310 1.94357 1.87452 1.91144 1.90069 2.08833 2.08411 2.11065 1.83602 1.94380 1.98968 1.83207 1.89403 1.95638 1.90359 1.89383 1.98459 1.82176 1.93188 1.92075 2.07832 1.96812 1.90065 1.92155 1.76320 1.79923 3.12114 3.15803 3.15889 3.13744 0.00651 3.13876 -3.14132 -0.00906 -0.00331 3.13643 -3.13864 0.00111 -0.00517 3.13150 -3.13742 -0.00076 2.27670 0.21980 -1.88454 -0.87441 -2.93131 1.24753 0.00068 -3.13900 -3.13600 0.00751 0.00260 -3.13874 -3.14094 0.00091 -0.00133 -3.14107 3.14001 0.00027 -3.12720 0.86471 -1.12114 -1.00079 2.99113 1.00527 1.04436 -1.24691 3.05042 -1.26085 0.71463 2.94949 1.89536 -2.41234 -0.17748 2.15780 -2.15092 -0.00743 -0.99864 0.97582 3.11931 -2.83467 -0.52299 1.37031 0.32174 2.63341 -1.75647 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001233 0.000248 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.120343e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 3 3 4 4 5 5 6 11 12 13 13 13 16 16 16 17 17 17 21 21 21 25 25 2 6 7 3 13 4 11 5 8 6 9 10 12 28 14 15 25 17 21 25 18 19 20 22 23 24 26 27 1.3968 1.3969 1.0868 1.4169 1.5124 1.4071 1.4287 1.3929 1.0854 1.3968 1.0858 1.0859 1.2132 1.6484 1.0952 1.0947 1.5406 1.4663 1.4678 1.4603 1.1066 1.0962 1.0909 1.1005 1.1016 1.0897 1.0982 1.1165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 14 14 15 17 17 21 16 16 16 18 18 19 16 16 16 22 22 23 13 13 13 16 16 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 13 13 13 13 13 13 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 6 7 7 3 13 13 4 11 11 5 8 8 6 9 9 5 10 10 14 15 25 15 25 25 21 25 25 18 19 20 19 20 20 22 23 24 23 24 24 16 26 27 26 27 27 121.156 119.1447 119.6983 118.6974 120.6412 120.6592 119.9002 120.1881 119.9111 120.3669 119.1328 120.5002 119.8905 119.7854 120.3241 119.988 119.7905 120.2214 109.9567 109.611 111.3638 107.3998 109.5194 108.8989 119.6519 119.411 120.9316 105.1909 111.3757 113.9998 104.9738 108.516 112.093 109.0654 108.5113 113.7074 104.3797 110.6904 110.0494 119.0796 112.7673 108.905 110.0958 101.0192 103.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 A47 A48 3 11 3 11 12 11 12 28 12 14 16 14 -1 -1 -2 178.8292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.9415 180.9923 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 6 6 7 7 2 2 7 7 1 1 13 13 1 1 1 3 3 3 2 2 11 11 3 3 8 8 4 4 9 9 2 2 2 14 14 14 15 15 15 21 21 21 25 25 25 17 17 17 25 25 25 17 17 17 21 21 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 2 2 2 2 6 6 6 6 3 3 3 3 13 13 13 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 25 25 25 25 25 25 25 25 25 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 3 13 3 13 5 10 5 10 4 11 4 11 14 15 25 14 15 25 5 8 5 8 6 9 6 9 1 10 1 10 16 26 27 16 26 27 16 26 27 18 19 20 18 19 20 22 23 24 22 23 24 13 26 27 13 26 0.3715 179.8433 -179.9836 -0.5119 -0.1906 179.7044 -179.8335 0.0615 -0.2926 179.424 -179.7643 -0.0476 130.4311 12.5842 -107.9856 -50.1076 -167.9544 71.4757 0.0357 -179.8536 -179.6818 0.4289 0.1501 -179.8347 -179.9621 0.0532 -0.0752 -179.9697 179.9095 0.015 -179.1715 49.5461 -64.2336 -57.3343 171.3834 57.6036 59.841 -71.4413 174.7789 -72.2644 40.9259 168.9784 108.5828 -138.2269 -10.1745 123.6437 -123.2268 -0.4149 -57.2166 55.9129 178.7247 -162.4307 -29.9781 78.492 18.4276 150.8802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 2 3 4 5 6 11 12 13 16 17 21 25 7 8 9 10 14 15 18 19 20 22 23 24 26 27 28 6-31G* 0.10000e-02 0.10000e-05 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 28 28 28 1.00e+00 60 F Grimme-D3 -0.0246597145 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.5921 AuxInfo=1/0/N:17,21,6,5,1,4,25,13,11,12,16,2,3,28/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.2,10.2,11.3,12.3,13.3/rA:28nC3C3C3C3C3C3HHHHC2C2CHHC3CHHHCHHHCHHCl/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s3;s11;s2;s13;s13;;s16;s17;s17;s17;s16;s21;s21;s21;s13s16;s25;s25;s12;/rC:3.4869,.2428,-.3509;2.0946,.1316,-.3818;1.497,-1.0976,-.0062;2.3119,-2.1778,.3805;3.6987,-2.0472,.3966;4.289,-.8349,.0316;3.9498,1.1844,-.6351;1.8441,-3.1151,.6651;4.3163,-2.8894,.6944;5.3695,-.7268,.0436;.0738,-1.2347,-.0096;-1.1387,-1.3177,-.0116;1.2342,1.3049,-.7936;.5301,.9941,-1.5728;1.8615,2.0983,-1.213;-.4659,2.9789,.2054;-.8806,3.7934,1.3531;-.3351,4.7497,1.2389;-1.9421,4.0582,1.2973;-.6144,3.3621,2.3196;-.9935,3.2863,-1.1316;-.149,3.4957,-1.8061;-1.462,2.3817,-1.5492;-1.7025,4.1139,-1.1405;.4496,1.8665,.4086;1.0816,2.0382,1.2891;-.264,1.0733,.7505;-3.0407,-1.491,-.0264; 0.000000 1.397091 0.000000 2.423869 1.417435 0.000000 2.788342 2.441636 1.407233 0.000000 2.418253 2.815434 2.431401 1.393106 0.000000 1.396806 2.433193 2.804560 2.415385 1.396929 0.000000 1.087010 2.148119 3.408691 3.875343 3.401560 2.153323 0.000000 3.873835 3.420532 2.154431 1.085536 2.156855 3.402655 4.960843 0.000000 3.404610 3.901406 3.413212 2.150085 1.085976 2.158961 4.300854 2.482647 0.000000 2.154094 3.412208 3.890541 3.401180 2.158606 1.085997 2.475629 4.303314 2.491880 0.000000 3.734813 2.467585 1.429809 2.459769 3.737037 4.234308 4.611605 2.669319 4.607898 5.320293 0.000000 4.893493 3.562523 2.644859 3.577642 4.909107 5.449255 5.704574 3.547623 5.720626 6.535193 1.215302 0.000000 2.529513 1.512061 2.541846 3.829976 4.327484 3.819818 2.722890 4.694286 5.413459 4.682877 2.900162 3.622219 0.000000 3.286371 2.147095 2.786448 4.129246 4.813372 4.477577 3.551123 4.860073 5.878556 5.384674 2.760296 3.250603 1.095271 0.000000 2.613034 2.147764 3.435493 4.585463 4.811605 4.005650 2.351720 5.541373 5.877190 4.676189 3.968951 4.702455 1.094843 1.766729 0.000000 4.839420 3.873961 4.529376 5.859830 6.530126 6.097823 4.839950 6.533345 7.585859 6.914484 4.253464 4.354407 2.586630 2.844883 2.864194 0.000000 5.880928 5.026916 5.605516 6.840468 7.483170 7.063374 5.838922 7.458191 8.491219 7.823723 5.296150 5.296435 3.908144 4.288019 4.120335 1.467208 0.000000 6.119400 5.464097 6.252781 7.465448 7.948556 7.350279 5.880794 8.181308 8.960333 7.997694 6.126909 6.246861 4.296563 4.770610 4.226858 2.054489 1.106939 0.000000 6.837239 5.876386 6.333103 7.604188 8.361014 8.023102 6.834321 8.135820 9.370166 8.827666 5.812599 5.590973 4.694854 4.872137 4.960819 2.129883 1.095477 1.750505 0.000000 5.803617 5.007158 5.454854 6.558405 7.180636 6.847759 5.857005 7.122902 8.126101 7.596436 5.198938 5.254505 4.164305 4.697644 4.495104 2.153777 1.091277 1.780887 1.814549 0.000000 5.472307 4.477752 5.165985 6.562594 7.266286 6.800113 5.394555 7.228986 8.346710 7.614075 4.778845 4.740511 3.000494 2.787484 3.093331 1.469863 2.538509 2.862589 2.719433 3.472816 0.000000 5.091012 4.287079 5.200665 6.559330 7.097938 6.467339 4.849125 7.333606 8.182955 7.190621 5.064923 5.231481 2.781719 2.602603 2.519217 2.100818 3.256476 3.298326 3.628018 4.153992 1.100855 0.000000 5.522935 4.367528 4.821035 6.225343 7.073571 6.776408 5.617636 6.785946 8.136830 7.672704 4.219916 4.019291 3.000074 2.427874 3.352463 2.104204 3.279414 3.827652 3.338195 4.080118 1.100982 1.740958 0.000000 6.522120 5.554407 6.219523 7.616619 8.336360 7.858833 6.386396 8.252081 9.414798 8.651437 5.748159 5.576255 4.078598 3.860611 4.095049 2.151431 2.645048 2.816948 2.450119 3.704201 1.089790 1.799574 1.795919 0.000000 3.526877 2.518081 3.170969 4.452548 5.086732 4.709645 3.715736 5.179515 6.136138 5.573565 3.151778 3.583085 1.541623 2.166512 2.162595 1.454888 2.524692 3.101239 3.363496 2.649591 2.543732 2.813795 2.784398 3.475852 0.000000 3.420298 2.730002 3.418078 4.484790 4.933217 4.485837 3.557818 5.246670 5.924349 5.251895 3.662538 4.228919 2.213299 3.095939 2.621463 2.110463 2.633438 3.059714 3.636400 2.385581 3.423996 3.635768 3.826783 4.238198 1.097347 0.000000 3.996542 2.780615 2.895916 4.164294 5.056328 4.988757 4.437224 4.689810 6.056856 5.956251 2.453275 2.657552 2.163974 2.456524 3.069779 1.992321 2.853453 3.709424 3.467648 2.797045 2.995312 3.523821 2.904455 3.858765 1.120416 1.741274 0.000000 6.761769 5.397297 4.554809 5.411775 6.775598 7.359252 7.509761 5.194000 7.523377 8.445193 3.125100 1.910000 5.165409 4.617118 6.190528 5.163750 5.873177 6.918721 5.809732 5.911316 5.313725 6.032973 4.450795 5.869198 4.862579 5.583904 3.858660 0.000000 0.5951130 0.4098053 0.2622107 -10.24111 -10.23901 -10.23614 -10.22883 -10.22820 -10.21428 -10.20977 -10.20927 -10.20732 -9.52417 -7.28997 -7.27684 -7.27680 -0.91869 -0.89220 -0.87374 -0.82487 -0.80806 -0.77598 -0.77032 -0.75506 -0.70184 -0.64677 -0.61870 -0.59892 -0.55902 -0.53464 -0.53334 -0.51210 -0.50315 -0.49533 -0.48677 -0.46390 -0.45575 -0.45375 -0.44508 -0.43740 -0.42848 -0.42019 -0.40837 -0.39345 -0.38584 -0.37955 -0.37509 -0.36967 -0.33070 -0.30457 -0.27439 -0.25904 -0.16103 -0.09471 -0.05868 -0.02689 0.01402 0.04957 0.06151 0.07745 0.08379 0.09113 0.09533 0.10711 0.11248 0.11835 0.12960 0.14204 0.14645 0.15009 0.15923 0.17030 0.17916 0.18826 0.21678 0.22316 0.23457 0.25410 0.26961 0.28435 0.29650 0.31786 0.32556 0.33966 0.35556 0.41937 0.42415 0.44179 0.45901 0.46756 0.47423 0.47737 0.48444 0.49711 0.50800 0.52251 0.53021 0.53962 0.53986 0.55874 0.57032 0.57906 0.58093 0.59377 0.59934 0.60776 0.61412 0.63266 0.63692 0.65711 0.65965 0.66591 0.67465 0.69997 0.70311 0.70985 0.72653 0.76234 0.77512 0.78071 0.79046 0.79092 0.80480 0.81319 0.81580 0.82423 0.82436 0.83003 0.83718 0.85638 0.86969 0.88595 0.89053 0.89504 0.89895 0.90768 0.91307 0.92249 0.93421 0.95356 0.96961 0.99344 1.01086 1.01586 1.04194 1.07320 1.11788 1.13991 1.14339 1.16606 1.19776 1.22277 1.22703 1.26388 1.29664 1.31731 1.32427 1.35106 1.38663 1.40068 1.41963 1.42276 1.45290 1.46494 1.47553 1.51979 1.52661 1.54672 1.58747 1.66001 1.68912 1.69928 1.73465 1.76243 1.77035 1.78232 1.79898 1.82128 1.84432 1.86955 1.88017 1.88510 1.90429 1.91576 1.92775 1.97049 1.99449 2.00301 2.02174 2.04808 2.05445 2.07496 2.09590 2.11718 2.12813 2.16818 2.17807 2.18855 2.21873 2.24711 2.26165 2.27278 2.29067 2.31349 2.31721 2.34855 2.36139 2.40429 2.43721 2.48856 2.51963 2.55651 2.59208 2.61716 2.62781 2.70618 2.71884 2.72729 2.74140 2.77144 2.79917 2.84795 2.90515 3.14580 3.27226 3.48204 0.6700 13.0017 0.7078 13.0381 -66.0337 -36.1917 -82.6374 -10.8534 0.4787 0.3888 -4.4127 25.4292 -21.0165 -10.8534 0.4787 0.3888 -99.2145 104.0578 0.6526 -63.7173 -20.2129 1.4211 -58.7382 7.8881 19.1678 -9.8123 -2454.9377 -1569.6017 -298.8566 147.5390 16.2360 36.8739 47.8915 2.8994 12.9439 -743.5358 -565.5587 -362.0224 -27.9730 8.2990 64.0101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.5921 AuxInfo=1/0/N:17,21,6,5,1,4,25,13,11,12,16,2,3,28/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.2,10.2,11.3,12.3,13.3/rA:28nC3C3C3C3C3C3HHHHC2C2CHHC3CHHHCHHHCHHCl/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s3;s11;s2;s13;s13;;s16;s17;s17;s17;s16;s21;s21;s21;s13s16;s25;s25;s12;/rC:3.4539,.2396,-.3435;2.063,.1156,-.3788;1.4808,-1.1228,-.0112;2.3032,-2.1979,.3733;3.6883,-2.0521,.3955;4.2655,-.8316,.0374;3.9081,1.1863,-.6238;1.8442,-3.1416,.6501;4.314,-2.8887,.691;5.3447,-.7121,.0524;.061,-1.281,-.0239;-1.1478,-1.3835,-.0321;1.1952,1.284,-.7897;.4747,.9652,-1.5504;1.8184,2.0655,-1.2361;-.4615,3.0032,.2066;-.8781,3.8159,1.3538;-.3526,4.782,1.2309;-1.9444,4.0647,1.3011;-.6029,3.3925,2.3208;-.9715,3.3217,-1.1323;-.1211,3.4901,-1.8102;-1.4718,2.4279,-1.5378;-1.6528,4.1719,-1.1508;.4418,1.8753,.4171;1.1002,2.0738,1.2734;-.2646,1.1073,.8141;-2.7878,-1.5493,-.0514; 0.000000 1.396814 0.000000 2.420637 1.416920 0.000000 2.789105 2.444481 1.407138 0.000000 2.419242 2.817743 2.429380 1.392895 0.000000 1.396904 2.433399 2.800326 2.414582 1.396765 0.000000 1.086830 2.147316 3.405756 3.875919 3.402103 2.153339 0.000000 3.874408 3.422857 2.155242 1.085355 2.157020 3.402144 4.961233 0.000000 3.405350 3.903509 3.411571 2.149789 1.085770 2.158993 4.301075 2.483126 0.000000 2.153565 3.411843 3.886218 3.400204 2.158023 1.085912 2.474869 4.302772 2.491547 0.000000 3.731754 2.466684 1.428660 2.454796 3.731976 4.228930 4.609567 2.663816 4.602637 5.314835 0.000000 4.889462 3.560456 2.641600 3.568930 4.900783 5.441846 5.702337 3.536732 5.711438 6.527723 1.213171 0.000000 2.528168 1.512362 2.545655 3.834578 4.330091 3.819299 2.719799 4.698996 5.415860 4.681081 2.907259 3.630299 0.000000 3.295211 2.148769 2.782283 4.129056 4.818435 4.485527 3.563133 4.856304 5.883628 5.394384 2.747144 3.233279 1.095156 0.000000 2.608724 2.144046 3.432114 4.582742 4.807574 4.000437 2.348410 5.538267 5.872492 4.670163 3.969483 4.705657 1.094698 1.764863 0.000000 4.823965 3.880000 4.565505 5.892632 6.543120 6.089281 4.804662 6.578136 7.599692 6.894936 4.322111 4.446459 2.587056 2.849041 2.856376 0.000000 5.868299 5.034326 5.640765 6.873729 7.496891 7.056120 5.808075 7.504213 8.505838 7.805143 5.362706 5.387702 3.911963 4.288471 4.128298 1.466318 0.000000 6.132017 5.495621 6.306408 7.517201 7.983202 7.366408 5.875607 8.243024 8.994945 8.002122 6.205320 6.343591 4.325990 4.794564 4.263665 2.055521 1.106647 0.000000 6.817428 5.871693 6.353269 7.623870 8.364334 8.008333 6.800161 8.167519 9.374966 8.803886 5.861228 5.665246 4.686174 4.856928 4.959096 2.126837 1.096191 1.747334 0.000000 5.787675 5.013314 5.492529 6.594792 7.194777 6.838020 5.821316 7.174565 8.141634 7.574189 5.270699 5.351946 4.165819 4.694603 4.502850 2.154392 1.090907 1.783681 1.814181 0.000000 5.450292 4.478331 5.198500 6.592180 7.274983 6.785633 5.350658 7.271862 8.356495 7.587502 4.845596 4.835343 2.994009 2.796331 3.061431 1.467752 2.536511 2.846077 2.723955 3.473486 0.000000 5.049491 4.266918 5.203953 6.557286 7.077560 6.429092 4.790601 7.341321 8.161843 7.141645 5.097774 5.288415 2.764191 2.607197 2.474002 2.102506 3.269598 3.312213 3.651642 4.160178 1.100465 0.000000 5.520651 4.380106 4.863755 6.269080 7.101728 6.784027 5.596526 6.841246 8.167649 7.671636 4.289240 4.110826 2.996840 2.434890 3.323821 2.096344 3.261990 3.802631 3.310842 4.071173 1.101647 1.739771 0.000000 6.495648 5.554958 6.257202 7.651672 8.346063 7.840545 6.333724 8.304260 9.425958 8.617857 5.825967 5.689415 4.072046 3.869002 4.061240 2.151239 2.645816 2.781232 2.471515 3.709759 1.089684 1.801612 1.795588 0.000000 3.510892 2.521530 3.201729 4.478537 5.095472 4.700194 3.684216 5.214398 6.145274 5.555722 3.209593 3.653504 1.540570 2.167988 2.159678 1.460349 2.527014 3.121331 3.356952 2.649108 2.547631 2.808091 2.790891 3.481481 0.000000 3.393883 2.737003 3.465950 4.528201 4.948886 4.470793 3.503069 5.304925 5.940876 5.221895 3.743977 4.325551 2.211100 3.097385 2.610286 2.107328 2.637255 3.073618 3.637855 2.395155 3.411270 3.606398 3.826681 4.225910 1.098231 0.000000 3.990010 2.797207 2.949701 4.208602 5.077613 4.988448 4.414270 4.746265 6.078411 5.946033 2.551902 2.774894 2.175867 2.481466 3.075801 2.000595 2.829195 3.699364 3.435875 2.758057 3.031853 3.547598 2.955169 3.896207 1.116463 1.734274 0.000000 6.499500 5.138985 4.290018 5.149679 6.510891 7.090272 7.255787 4.947976 7.265048 8.176146 2.861498 1.648428 4.943336 4.383321 5.973835 5.118907 5.865752 6.903630 5.835918 5.901053 5.309814 5.966556 4.445155 5.935456 4.730463 5.477024 3.764677 0.000000 0.5973400 0.4256641 0.2690633 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 241 241 241 241 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. NBasis= 228 RedAO= T EigKep= 2.30D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 241 241 241 241 241 MxSgAt= 28 MxSgA2= 28. 1 2.63606119e-01 5.11524821e+00 2.78459471e-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 6 6 6 6 6 6 1 1 1 1 6 6 6 1 1 6 6 1 1 1 6 1 1 1 6 1 1 17 -0.000404494 0.000050316 -0.000109966 -0.001204258 0.000511189 -0.000133041 0.003748841 0.000836541 0.000076203 -0.001722361 -0.001088904 0.000285521 0.000125251 0.000133056 -0.000028357 -0.000658119 -0.000358959 0.000083737 -0.000316839 -0.000169566 0.000021708 0.000229049 -0.000019317 0.000001828 -0.000307751 0.000106059 -0.000046689 -0.000148142 -0.000023233 0.000005473 -0.008184297 -0.002380628 -0.000584393 -0.075926559 -0.006984480 -0.000237390 -0.000105837 0.000717241 -0.000256595 0.000307527 0.000187570 -0.000337979 -0.000141883 -0.000312626 -0.000015685 -0.001519806 0.001948232 -0.000839816 -0.000026743 -0.000669818 -0.000092746 -0.000028714 -0.000026103 -0.000176671 -0.000012505 0.000071690 0.000006739 0.000062106 0.000100160 -0.000083390 0.000303197 0.000306616 0.000481062 0.000071537 -0.000106977 0.000008214 0.000089420 0.000018546 0.000177284 0.000095971 -0.000049030 -0.000059002 0.000395343 -0.002862053 0.001018672 -0.000037405 0.000163335 -0.000154980 0.000268489 0.002179968 0.000395198 0.085048983 0.007721177 0.000595060 0.085048983 0.012547518 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -963.739629500752 -963.739630184157 -0.000000683405 -963.739630193058 -0.000000008901 -963.739630195001 -0.000000001943 -963.739630195345 -0.000000000344 -963.739630195373 -0.000000000028 -963.739630195356 0.000000000018 -963.739630195 7 9.595241419870e+02 -4.019003361131e+03 1.208426694194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=349456418. IVT= 200590 IEndB= 200590 NGot= 5502926848 MDV= 5161951588 LenX= 5161951588 LenY= 5161892583 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT6110S 2022-10-20T13:27:00.000 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 C C C C C C H H H H C C C H H C C H H H C H H H C H H Cl -0.212339 0.178748 -0.025820 -0.135500 -0.143582 -0.116005 0.158746 0.169310 0.163687 0.162917 0.178899 -0.377279 -0.375310 0.193219 0.196598 0.337144 -0.538611 0.266900 0.245309 0.230600 -0.544038 0.256170 0.259238 0.228401 -0.383405 0.240788 0.263708 0.121504 1.00000 -10.24119 -10.23429 -10.22601 -10.22462 -10.22098 -10.20998 -10.20666 -10.20608 -10.20447 -9.52441 -7.28854 -7.27744 -7.27738 -0.92545 -0.91771 -0.88780 -0.82270 -0.80155 -0.77643 -0.76837 -0.74622 -0.69953 -0.64228 -0.61576 -0.59874 -0.55917 -0.53597 -0.53342 -0.52743 -0.50845 -0.49456 -0.48760 -0.46248 -0.45517 -0.45184 -0.44360 -0.43779 -0.42772 -0.42051 -0.41439 -0.41139 -0.40056 -0.38434 -0.37188 -0.36781 -0.32072 -0.28731 -0.27167 -0.24943 -0.16153 -0.05332 -0.02433 0.01409 0.02323 0.04866 0.06652 0.07900 0.08369 0.09100 0.09612 0.10708 0.11158 0.11884 0.12957 0.14211 0.14766 0.15057 0.15999 0.17202 0.18070 0.19116 0.21703 0.22312 0.23404 0.25176 0.25585 0.27017 0.29899 0.31976 0.32908 0.34370 0.36912 0.41116 0.41477 0.44257 0.45911 0.46866 0.47593 0.48138 0.48706 0.50003 0.50989 0.52667 0.53549 0.54128 0.54528 0.56475 0.57365 0.57838 0.58828 0.59663 0.60276 0.61032 0.62001 0.63574 0.65049 0.66005 0.66222 0.67662 0.69615 0.69988 0.71258 0.72161 0.72857 0.76402 0.77397 0.78772 0.79202 0.79331 0.80973 0.81255 0.81445 0.81502 0.83021 0.83488 0.85500 0.87093 0.88203 0.88802 0.89280 0.89812 0.90315 0.90750 0.92143 0.93810 0.95458 0.96512 0.98181 1.00077 1.01787 1.02196 1.05132 1.07040 1.12398 1.13886 1.14292 1.15371 1.19122 1.22859 1.23313 1.26915 1.29951 1.32138 1.34899 1.35943 1.38678 1.40847 1.42259 1.42794 1.45777 1.47084 1.48135 1.52410 1.53649 1.54826 1.60147 1.65832 1.69264 1.70374 1.74581 1.76444 1.77891 1.78696 1.80363 1.82262 1.84849 1.87302 1.88423 1.88803 1.90683 1.91905 1.93052 1.97599 1.99321 2.00949 2.02759 2.05101 2.05920 2.07183 2.10436 2.11486 2.13131 2.17562 2.19064 2.21180 2.22437 2.24816 2.26202 2.27629 2.29486 2.31307 2.32464 2.36299 2.36759 2.41071 2.45819 2.51356 2.52704 2.55875 2.60745 2.62886 2.63921 2.71806 2.72702 2.74217 2.75451 2.78460 2.80049 2.85852 2.91997 3.15538 3.31050 3.51896 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 C C C C C C H H H H C C C H H C C H H H C H H H C H H Cl -0.212991 0.176666 -0.032860 -0.138856 -0.144132 -0.118943 0.155281 0.165131 0.160390 0.159223 0.279892 -0.443475 -0.375565 0.190856 0.193840 0.337259 -0.539359 0.266424 0.247234 0.229884 -0.543929 0.256266 0.260345 0.228762 -0.380245 0.242236 0.263899 0.116766 1.00000 -1.07775259e-01 5.16338457e+00 2.92592659e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2739 13.1240 0.7437 13.1479 -66.8031 -35.1189 -82.2646 -9.8954 0.5134 0.5741 -5.4075 26.2766 -20.8691 -9.8954 0.5134 0.5741 -114.3153 110.2287 1.8225 -70.2253 -18.6268 2.0175 -62.6001 8.7853 19.5062 -9.5426 -2369.1263 -1593.2035 -298.3997 162.5650 13.8116 50.1379 45.9625 -1.0049 9.6822 -728.2466 -540.3517 -368.4476 -27.2943 6.6129 68.7768 0 -963.7396302 4.773E-9 1.013E-5 -4.0203587,19.5360103,-15.5156516,-7.3570045,0.3817319,0.426835 C01 [X(C13H14Cl1)] -1.1127012 4.7236311 0.2928384 0.000001050 -0.000001256 0.000013786 0.000007765 -0.000001714 0.000002608 -0.000018081 -0.000001953 0.000001778 0.000006236 0.000000748 0.000000928 -0.000009425 -0.000004267 0.000007601 0.000000803 0.000002473 0.000010827 0.000000302 -0.000000714 0.000009572 -0.000004127 -0.000002486 -0.000000799 -0.000004826 -0.000002365 0.000009721 -0.000001359 -0.000003264 0.000015347 -0.000008089 0.000000740 -0.000002704 0.000018177 0.000004406 -0.000010134 0.000016725 -0.000001343 -0.000028336 0.000004625 0.000002796 0.000004260 0.000005973 -0.000002017 0.000004635 -0.000032366 0.000008001 -0.000006283 0.000019957 -0.000003920 -0.000005562 -0.000008631 0.000004700 -0.000000918 -0.000005126 0.000001159 -0.000010415 -0.000008331 -0.000002133 -0.000005656 0.000007450 0.000005557 0.000004506 0.000007530 0.000005114 -0.000005128 0.000012001 -0.000000037 -0.000006761 0.000008120 0.000003487 -0.000008129 -0.000020212 -0.000016757 0.000040553 -0.000000056 0.000001695 -0.000002856 0.000009507 0.000002627 -0.000015937 -0.000005591 0.000000722 -0.000016503 191.5921 AuxInfo=1/0/N:17,21,6,5,1,4,25,13,11,12,16,2,3,28/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.2,10.2,11.3,12.3,13.3/rA:28nC3C3C3C3C3C3HHHHC2C2CHHC3CHHHCHHHCHHCl/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s3;s11;s2;s13;s13;;s16;s17;s17;s17;s16;s21;s21;s21;s13s16;s25;s25;s12;/rC:3.4539,.2396,-.3435;2.063,.1156,-.3788;1.4808,-1.1228,-.0112;2.3032,-2.1979,.3733;3.6883,-2.0521,.3955;4.2655,-.8316,.0374;3.9081,1.1863,-.6238;1.8442,-3.1416,.6501;4.314,-2.8887,.691;5.3447,-.7121,.0524;.061,-1.281,-.0239;-1.1478,-1.3835,-.0321;1.1952,1.284,-.7897;.4747,.9652,-1.5504;1.8184,2.0655,-1.2361;-.4615,3.0032,.2066;-.8781,3.8159,1.3538;-.3526,4.782,1.2309;-1.9443,4.0647,1.3011;-.6029,3.3925,2.3208;-.9715,3.3217,-1.1323;-.1211,3.4901,-1.8102;-1.4718,2.4279,-1.5378;-1.6528,4.1719,-1.1508;.4418,1.8752,.4171;1.1002,2.0738,1.2734;-.2646,1.1073,.8141;-2.7878,-1.5493,-.0514; Gaussian 09 GINC-KIMIK6014 EGARCIA opt freq EM64L-G09RevD.01 RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas 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 0 191.5921 AuxInfo=1/0/N:17,21,6,5,1,4,25,13,11,12,16,2,3,28/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.2,10.2,11.3,12.3,13.3/rA:28nC3C3C3C3C3C3HHHHC2C2CHHC3CHHHCHHHCHHCl/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s3;s11;s2;s13;s13;;s16;s17;s17;s17;s16;s21;s21;s21;s13s16;s25;s25;s12;/rC:3.4539,.2396,-.3435;2.063,.1156,-.3788;1.4808,-1.1228,-.0112;2.3032,-2.1979,.3733;3.6883,-2.0521,.3955;4.2655,-.8316,.0374;3.9081,1.1863,-.6238;1.8442,-3.1416,.6501;4.314,-2.8887,.691;5.3447,-.7121,.0524;.061,-1.281,-.0239;-1.1478,-1.3835,-.0321;1.1952,1.284,-.7897;.4747,.9652,-1.5504;1.8184,2.0655,-1.2361;-.4615,3.0032,.2066;-.8781,3.8159,1.3538;-.3526,4.782,1.2309;-1.9444,4.0647,1.3011;-.6029,3.3925,2.3208;-.9715,3.3217,-1.1323;-.1211,3.4901,-1.8102;-1.4718,2.4279,-1.5378;-1.6528,4.1719,-1.1508;.4418,1.8753,.4171;1.1002,2.0738,1.2734;-.2646,1.1073,.8141;-2.7878,-1.5493,-.0514; opt freq Redundant internal coordinates found in file. 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 12 12 12 12 12 12 1 1 1 1 12 12 12 1 1 12 12 1 1 1 12 1 1 1 12 1 1 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 34.9688527 0 0 0 0 0 0 1 1 1 1 0 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 3 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -14.2400000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-292596.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 1 1 1 2 2 3 3 4 4 5 5 6 11 12 13 13 13 16 16 16 17 17 17 21 21 21 25 25 2 6 7 3 13 4 11 5 8 6 9 10 12 28 14 15 25 17 21 25 18 19 20 22 23 24 26 27 1.3968 1.3969 1.0868 1.4169 1.5124 1.4071 1.4287 1.3929 1.0854 1.3968 1.0858 1.0859 1.2132 1.6484 1.0952 1.0947 1.5406 1.4663 1.4678 1.4603 1.1066 1.0962 1.0909 1.1005 1.1016 1.0897 1.0982 1.1165 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 14 14 15 17 17 21 16 16 16 18 18 19 16 16 16 22 22 23 13 13 13 16 16 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 13 13 13 13 13 13 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 6 7 7 3 13 13 4 11 11 5 8 8 6 9 9 5 10 10 14 15 25 15 25 25 21 25 25 18 19 20 19 20 20 22 23 24 23 24 24 16 26 27 26 27 27 121.156 119.1447 119.6983 118.6974 120.6412 120.6592 119.9002 120.1881 119.9111 120.3669 119.1328 120.5002 119.8905 119.7854 120.3241 119.988 119.7905 120.2214 109.9567 109.611 111.3638 107.3998 109.5194 108.8989 119.6519 119.411 120.9316 105.1909 111.3757 113.9998 104.9738 108.516 112.093 109.0654 108.5113 113.7074 104.3797 110.6904 110.0494 119.0796 112.7673 108.905 110.0958 101.0192 103.0831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A46 A47 A48 A49 3 11 3 11 11 12 11 12 12 28 12 28 14 16 14 16 -1 -1 -2 -2 178.8292 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.9415 180.9923 179.7601 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 6 6 7 7 2 2 7 7 1 1 13 13 1 1 1 3 3 3 2 2 11 11 3 3 8 8 4 4 9 9 2 2 2 14 14 14 15 15 15 21 21 21 25 25 25 17 17 17 25 25 25 17 17 17 21 21 21 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 2 2 2 2 6 6 6 6 3 3 3 3 13 13 13 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 25 25 25 25 25 25 25 25 25 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 3 13 3 13 5 10 5 10 4 11 4 11 14 15 25 14 15 25 5 8 5 8 6 9 6 9 1 10 1 10 16 26 27 16 26 27 16 26 27 18 19 20 18 19 20 22 23 24 22 23 24 13 26 27 13 26 27 0.3715 179.8433 -179.9836 -0.5119 -0.1906 179.7044 -179.8335 0.0615 -0.2926 179.424 -179.7643 -0.0476 130.4311 12.5842 -107.9856 -50.1076 -167.9544 71.4757 0.0357 -179.8536 -179.6818 0.4289 0.1501 -179.8347 -179.9621 0.0532 -0.0752 -179.9697 179.9095 0.015 -179.1715 49.5461 -64.2336 -57.3343 171.3834 57.6036 59.841 -71.4413 174.7789 -72.2644 40.9259 168.9784 108.5828 -138.2269 -10.1745 123.6437 -123.2268 -0.4149 -57.2166 55.9129 178.7247 -162.4307 -29.9781 78.492 18.4276 150.8802 -100.6497 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 1.70e-01 1.00e-07 1.00e-07 2 2 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. 0.00087 0.00128 0.00299 0.00546 0.01029 0.01640 0.01748 0.01788 0.02094 0.02163 0.02472 0.02518 0.02592 0.02689 0.02752 0.03250 0.03442 0.03900 0.04169 0.04513 0.04584 0.04846 0.05096 0.05380 0.05575 0.08022 0.08304 0.10069 0.10787 0.11257 0.11308 0.11778 0.12077 0.12488 0.12501 0.12752 0.12856 0.13008 0.14212 0.15516 0.16078 0.18027 0.18778 0.19275 0.19324 0.19464 0.20206 0.20953 0.24644 0.25892 0.28253 0.30349 0.31174 0.32276 0.32527 0.32949 0.33152 0.33495 0.33700 0.33858 0.34116 0.34463 0.34893 0.35578 0.35794 0.36009 0.36353 0.36370 0.36517 0.37395 0.37702 0.42349 0.42615 0.45053 0.46755 0.48984 0.51034 1.06042 Angle between quadratic step and forces= 79.55 degrees. 1 2 0.00076031 0.00000061 0.00000060 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.63960 2.63977 2.05381 2.67759 2.85795 2.65911 2.69978 2.63219 2.05102 2.63950 2.05181 2.05208 2.29256 3.11508 2.06955 2.06868 2.91126 2.77094 2.77365 2.75966 2.09126 2.07150 2.06152 2.07958 2.08181 2.05920 2.07536 2.10981 2.11457 2.07947 2.08913 2.07166 2.10559 2.10590 2.09265 2.09768 2.09284 2.10080 2.07926 2.10312 2.09248 2.09065 2.10005 2.09419 2.09074 2.09826 1.91911 1.91307 1.94367 1.87448 1.91147 1.90064 2.08832 2.08411 2.11065 1.83593 1.94387 1.98967 1.83214 1.89396 1.95639 1.90355 1.89388 1.98457 1.82177 1.93191 1.92072 2.07833 1.96816 1.90075 1.92153 1.76312 1.79914 3.12116 3.15803 3.15891 3.13741 0.00648 3.13886 -3.14131 -0.00893 -0.00333 3.13643 -3.13869 0.00107 -0.00511 3.13154 -3.13748 -0.00083 2.27645 0.21964 -1.88470 -0.87454 -2.93136 1.24749 0.00062 -3.13904 -3.13604 0.00749 0.00262 -3.13871 -3.14093 0.00093 -0.00131 -3.14106 3.14001 0.00026 -3.12713 0.86474 -1.12109 -1.00067 2.99120 1.00537 1.04442 -1.24689 3.05047 -1.26125 0.71429 2.94923 1.89513 -2.41251 -0.17758 2.15799 -2.15071 -0.00724 -0.99862 0.97586 3.11933 -2.83495 -0.52322 1.36994 0.32162 2.63336 -1.75667 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 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00014 -0.00001 -0.00002 0.00006 -0.00004 0.00006 -0.00002 0.00009 -0.00008 0.00000 -0.00001 -0.00006 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00002 -0.00016 0.00006 0.00001 0.00005 -0.00001 0.00000 0.00001 0.00034 -0.00028 0.00003 -0.00017 0.00022 -0.00010 -0.00042 0.00043 0.00004 -0.00006 -0.00027 0.00029 0.00003 -0.00010 -0.00012 -0.00003 0.00013 0.00013 -0.00007 0.00005 0.00001 0.00000 0.00003 -0.00012 0.00000 -0.00015 0.00001 0.00000 0.00005 0.00004 -0.00007 -0.00010 0.00007 0.00005 0.00042 0.00032 0.00035 0.00027 0.00017 0.00020 0.00007 0.00005 0.00009 0.00007 -0.00002 -0.00004 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00026 -0.00013 -0.00016 -0.00032 -0.00019 -0.00022 -0.00022 -0.00009 -0.00012 0.00179 0.00164 0.00128 0.00158 0.00143 0.00107 -0.00230 -0.00237 -0.00166 -0.00209 -0.00216 -0.00145 0.00012 -0.00004 0.00015 -0.00010 -0.00026 -0.00007 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00014 -0.00001 -0.00002 0.00006 -0.00004 0.00006 -0.00002 0.00009 -0.00008 0.00000 -0.00001 -0.00006 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00002 -0.00016 0.00006 0.00001 0.00005 -0.00001 0.00000 0.00001 0.00034 -0.00028 0.00003 -0.00017 0.00022 -0.00010 -0.00042 0.00043 0.00004 -0.00006 -0.00027 0.00029 0.00003 -0.00010 -0.00012 -0.00003 0.00013 0.00013 -0.00007 0.00005 0.00001 0.00000 0.00003 -0.00012 0.00000 -0.00015 0.00001 0.00000 0.00005 0.00004 -0.00007 -0.00010 0.00007 0.00005 0.00042 0.00032 0.00035 0.00027 0.00017 0.00020 0.00007 0.00005 0.00009 0.00007 -0.00002 -0.00004 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00026 -0.00013 -0.00016 -0.00032 -0.00019 -0.00022 -0.00022 -0.00009 -0.00012 0.00179 0.00164 0.00128 0.00158 0.00143 0.00107 -0.00230 -0.00237 -0.00166 -0.00209 -0.00216 -0.00145 0.00012 -0.00004 0.00015 -0.00010 -0.00026 -0.00007 2.63959 2.63976 2.05381 2.67760 2.85795 2.65911 2.69975 2.63218 2.05103 2.63951 2.05181 2.05207 2.29255 3.11509 2.06953 2.06866 2.91140 2.77093 2.77363 2.75972 2.09122 2.07156 2.06149 2.07967 2.08174 2.05920 2.07535 2.10975 2.11457 2.07945 2.08915 2.07168 2.10558 2.10588 2.09262 2.09767 2.09288 2.10081 2.07926 2.10311 2.09249 2.09064 2.10005 2.09417 2.09075 2.09826 1.91913 1.91310 1.94350 1.87454 1.91148 1.90070 2.08831 2.08411 2.11066 1.83626 1.94360 1.98970 1.83196 1.89418 1.95629 1.90313 1.89430 1.98461 1.82170 1.93165 1.92101 2.07836 1.96806 1.90063 1.92150 1.76325 1.79927 3.12109 3.15808 3.15892 3.13741 0.00652 3.13874 -3.14131 -0.00908 -0.00331 3.13644 -3.13864 0.00111 -0.00518 3.13145 -3.13740 -0.00078 2.27687 0.21996 -1.88436 -0.87427 -2.93119 1.24768 0.00069 -3.13899 -3.13595 0.00755 0.00260 -3.13874 -3.14093 0.00091 -0.00134 -3.14108 3.14001 0.00027 -3.12739 0.86462 -1.12124 -1.00099 2.99101 1.00515 1.04421 -1.24697 3.05035 -1.25946 0.71593 2.95051 1.89670 -2.41109 -0.17651 2.15569 -2.15309 -0.00891 -1.00070 0.97371 3.11789 -2.83484 -0.52326 1.37009 0.32152 2.63310 -1.75674 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.004184 0.000760 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.841355e-08 Grimme-D3 -0.0245987012 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.396814 0.000000 2.420637 1.416920 0.000000 2.789105 2.444481 1.407138 0.000000 2.419242 2.817743 2.429380 1.392895 0.000000 1.396904 2.433399 2.800326 2.414582 1.396765 0.000000 1.086830 2.147316 3.405756 3.875919 3.402103 2.153339 0.000000 3.874408 3.422857 2.155242 1.085355 2.157020 3.402144 4.961233 0.000000 3.405350 3.903509 3.411571 2.149789 1.085770 2.158993 4.301075 2.483126 0.000000 2.153565 3.411843 3.886218 3.400204 2.158023 1.085912 2.474869 4.302772 2.491547 0.000000 3.731754 2.466684 1.428660 2.454796 3.731976 4.228930 4.609567 2.663816 4.602637 5.314835 0.000000 4.889462 3.560456 2.641600 3.568930 4.900783 5.441846 5.702337 3.536732 5.711438 6.527723 1.213171 0.000000 2.528168 1.512362 2.545655 3.834578 4.330091 3.819299 2.719799 4.698996 5.415860 4.681081 2.907259 3.630299 0.000000 3.295211 2.148769 2.782283 4.129056 4.818435 4.485527 3.563133 4.856304 5.883628 5.394384 2.747144 3.233279 1.095156 0.000000 2.608724 2.144046 3.432114 4.582742 4.807574 4.000437 2.348410 5.538267 5.872492 4.670163 3.969483 4.705657 1.094698 1.764863 0.000000 4.823965 3.880000 4.565505 5.892632 6.543120 6.089281 4.804662 6.578136 7.599692 6.894936 4.322111 4.446459 2.587056 2.849041 2.856376 0.000000 5.868299 5.034326 5.640765 6.873729 7.496891 7.056120 5.808075 7.504213 8.505838 7.805143 5.362706 5.387702 3.911963 4.288471 4.128298 1.466318 0.000000 6.132017 5.495621 6.306408 7.517201 7.983202 7.366408 5.875607 8.243024 8.994945 8.002122 6.205320 6.343591 4.325990 4.794564 4.263665 2.055521 1.106647 0.000000 6.817428 5.871693 6.353269 7.623870 8.364334 8.008333 6.800161 8.167519 9.374966 8.803886 5.861228 5.665246 4.686174 4.856928 4.959096 2.126837 1.096191 1.747334 0.000000 5.787675 5.013314 5.492529 6.594792 7.194777 6.838020 5.821316 7.174565 8.141634 7.574189 5.270699 5.351946 4.165819 4.694603 4.502850 2.154392 1.090907 1.783681 1.814181 0.000000 5.450292 4.478331 5.198500 6.592180 7.274983 6.785633 5.350658 7.271862 8.356495 7.587502 4.845596 4.835343 2.994009 2.796331 3.061431 1.467752 2.536511 2.846077 2.723955 3.473486 0.000000 5.049491 4.266918 5.203953 6.557286 7.077560 6.429092 4.790601 7.341321 8.161843 7.141645 5.097774 5.288415 2.764191 2.607197 2.474002 2.102506 3.269598 3.312213 3.651642 4.160178 1.100465 0.000000 5.520651 4.380106 4.863755 6.269080 7.101728 6.784027 5.596526 6.841246 8.167649 7.671636 4.289240 4.110826 2.996840 2.434890 3.323821 2.096344 3.261990 3.802631 3.310842 4.071173 1.101647 1.739771 0.000000 6.495648 5.554958 6.257202 7.651672 8.346063 7.840545 6.333724 8.304260 9.425958 8.617857 5.825967 5.689415 4.072046 3.869002 4.061240 2.151239 2.645816 2.781232 2.471515 3.709759 1.089684 1.801612 1.795588 0.000000 3.510892 2.521530 3.201729 4.478537 5.095472 4.700194 3.684216 5.214398 6.145274 5.555722 3.209593 3.653504 1.540570 2.167988 2.159678 1.460349 2.527014 3.121331 3.356952 2.649108 2.547631 2.808091 2.790891 3.481481 0.000000 3.393883 2.737003 3.465950 4.528201 4.948886 4.470793 3.503069 5.304925 5.940876 5.221895 3.743977 4.325551 2.211100 3.097385 2.610286 2.107328 2.637255 3.073618 3.637855 2.395155 3.411270 3.606398 3.826681 4.225910 1.098231 0.000000 3.990010 2.797207 2.949701 4.208602 5.077613 4.988448 4.414270 4.746265 6.078411 5.946033 2.551902 2.774894 2.175867 2.481466 3.075801 2.000595 2.829195 3.699364 3.435875 2.758057 3.031853 3.547598 2.955169 3.896207 1.116463 1.734274 0.000000 6.499500 5.138985 4.290018 5.149679 6.510891 7.090272 7.255787 4.947976 7.265048 8.176146 2.861498 1.648428 4.943336 4.383321 5.973835 5.118907 5.865752 6.903630 5.835918 5.901053 5.309814 5.966556 4.445155 5.935456 4.730463 5.477024 3.764677 0.000000 0.5973400 0.4256641 0.2690633 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. NBasis= 228 RedAO= T EigKep= 2.30D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 241 241 241 241 241 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -963.739630195378 -963.739630195 1 9.595241419110e+02 -4.019003366417e+03 1.208426699556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=349456418. IVT= 200590 IEndB= 200590 NGot= 5502926848 MDV= 5161951588 LenX= 5161951588 LenY= 5161892583 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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. MDV= 5502926336 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=352922352. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.08D-14 1.15D-09 XBig12= 2.82D+02 1.17D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.08D-14 1.15D-09 XBig12= 3.89D+01 1.98D+00. 84 vectors produced by pass 2 Test12= 1.08D-14 1.15D-09 XBig12= 4.24D-01 9.75D-02. 84 vectors produced by pass 3 Test12= 1.08D-14 1.15D-09 XBig12= 2.31D-03 1.32D-02. 84 vectors produced by pass 4 Test12= 1.08D-14 1.15D-09 XBig12= 3.63D-06 2.61D-04. 59 vectors produced by pass 5 Test12= 1.08D-14 1.15D-09 XBig12= 2.96D-09 7.37D-06. 10 vectors produced by pass 6 Test12= 1.08D-14 1.15D-09 XBig12= 2.02D-12 1.50D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.15D-09 XBig12= 1.64D-15 5.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 491 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.954 -11.737 199.368 5.099 -13.730 105.022 333.165 0.217 229.805 6.955 -21.116 129.051 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1660S 2022-10-20T13:28:25.000 -10.24119 -10.23429 -10.22601 -10.22462 -10.22098 -10.20998 -10.20666 -10.20608 -10.20447 -9.52441 -7.28854 -7.27744 -7.27738 -0.92545 -0.91771 -0.88780 -0.82270 -0.80155 -0.77643 -0.76837 -0.74622 -0.69953 -0.64228 -0.61576 -0.59874 -0.55917 -0.53597 -0.53342 -0.52743 -0.50845 -0.49456 -0.48760 -0.46248 -0.45517 -0.45184 -0.44360 -0.43779 -0.42772 -0.42051 -0.41439 -0.41139 -0.40056 -0.38434 -0.37188 -0.36781 -0.32072 -0.28731 -0.27167 -0.24943 -0.16153 -0.05332 -0.02433 0.01409 0.02323 0.04866 0.06652 0.07900 0.08369 0.09100 0.09612 0.10708 0.11158 0.11884 0.12957 0.14211 0.14766 0.15057 0.15999 0.17202 0.18070 0.19116 0.21703 0.22312 0.23404 0.25176 0.25585 0.27017 0.29900 0.31976 0.32908 0.34370 0.36912 0.41116 0.41477 0.44257 0.45911 0.46866 0.47593 0.48138 0.48706 0.50003 0.50989 0.52667 0.53549 0.54128 0.54528 0.56475 0.57365 0.57838 0.58828 0.59663 0.60276 0.61032 0.62001 0.63574 0.65049 0.66005 0.66222 0.67662 0.69615 0.69988 0.71258 0.72161 0.72857 0.76402 0.77397 0.78772 0.79202 0.79331 0.80973 0.81255 0.81445 0.81502 0.83021 0.83488 0.85500 0.87093 0.88203 0.88802 0.89280 0.89812 0.90315 0.90750 0.92143 0.93810 0.95458 0.96512 0.98181 1.00077 1.01787 1.02196 1.05132 1.07040 1.12398 1.13886 1.14292 1.15371 1.19122 1.22859 1.23313 1.26915 1.29951 1.32138 1.34899 1.35943 1.38678 1.40847 1.42259 1.42794 1.45777 1.47084 1.48135 1.52410 1.53649 1.54826 1.60147 1.65832 1.69264 1.70374 1.74581 1.76444 1.77891 1.78696 1.80363 1.82262 1.84849 1.87302 1.88423 1.88803 1.90683 1.91905 1.93052 1.97599 1.99321 2.00949 2.02759 2.05101 2.05920 2.07183 2.10436 2.11486 2.13132 2.17562 2.19064 2.21180 2.22437 2.24816 2.26202 2.27629 2.29486 2.31307 2.32464 2.36299 2.36759 2.41071 2.45819 2.51356 2.52704 2.55875 2.60745 2.62886 2.63921 2.71806 2.72702 2.74217 2.75451 2.78460 2.80049 2.85852 2.91997 3.15538 3.31050 3.51896 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 C C C C C C H H H H C C C H H C C H H H C H H H C H H Cl -0.212991 0.176666 -0.032861 -0.138855 -0.144132 -0.118942 0.155281 0.165131 0.160389 0.159223 0.279894 -0.443477 -0.375565 0.190856 0.193840 0.337259 -0.539359 0.266424 0.247234 0.229884 -0.543929 0.256266 0.260345 0.228762 -0.380244 0.242236 0.263899 0.116766 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 16 17 21 25 28 C C C C C C C C C C C C C Cl -0.057710 0.176666 -0.032861 0.026276 0.016258 0.040281 0.279894 -0.443477 0.009130 0.337259 0.204183 0.201445 0.125891 0.116766 1.00000 -1.07771099e-01 5.16338368e+00 2.92593251e-01 2.70954439e+02 -1.17374798e+01 1.99368034e+02 5.09944898e+00 -1.37301772e+01 1.05022381e+02 -17.9367 -7.7503 -0.0008 0.0008 0.0022 11.1235 38.0055 65.4217 82.1716 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 37.8425 65.2937 82.0917 87.4910 90.9756 111.0396 132.2223 184.7995 198.3638 222.5531 265.1352 271.4515 323.1194 378.7203 395.4339 407.3092 434.9319 482.6308 513.8006 540.8934 564.0255 617.7146 659.1056 663.2564 749.8035 776.5561 796.4184 824.6265 842.8711 891.9532 905.8261 917.6296 963.2199 1003.1937 1009.9801 1020.4162 1052.1038 1067.4936 1083.2136 1135.6462 1184.5643 1204.4929 1223.0695 1238.3439 1273.2260 1296.5493 1318.5291 1330.1303 1346.3438 1365.7171 1369.6461 1374.5293 1398.2779 1439.5305 1460.8242 1474.1876 1494.3746 1511.9013 1517.8350 1526.9948 1531.1795 1620.4970 1655.1139 2309.9304 2893.8146 2997.6180 3030.5003 3068.2706 3072.5052 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1.5686 1.4911 1.7849 1.4149 2.9018 1.6053 1.6666 1.6690 3.2603 8.4742 9.0416 37.6266 5.2826 5.5938 5.6434 5.9216 6.0679 6.0018 6.0668 6.3287 6.5981 6.5975 6.5347 6.5866 6.6585 6.7272 5.9388 0.5495 0.4763 1.0803 0.3364 11.7378 9.3331 19.4704 5.2050 11.8847 5.1205 1.3489 1.2406 0.6588 1.7270 8.4609 4.8440 4.2722 8.6950 1.8672 1.5836 1.4056 26.2842 24.3160 3.2580 61.2363 21.6621 12.4848 14.2524 11.6987 19.0448 6.0587 2.1672 0.3562 39.9192 19.4856 8.0777 24.4727 43.1130 7.4031 6.8957 0.0384 11.2152 35.2554 23.0340 18.3122 6.0337 208.4232 62.7069 31.8690 51.0398 5.9210 22.0848 44.1288 57.4336 56.0153 4.7721 25.9615 20.6893 4.4129 13.6725 0.6716 0.4207 91.4519 291.2415 62.8178 32.7575 17.1444 6.4201 12.4464 4.7044 10.6448 3.9989 8.5796 8.1852 5.6934 23.3934 24.6451 -0.06 0.03 -0.02 -0.06 0.01 -0.03 -0.05 0.02 0.00 -0.04 0.04 0.04 -0.04 0.05 0.05 -0.05 0.05 0.02 -0.07 0.02 -0.04 -0.03 0.04 0.06 -0.04 0.07 0.08 -0.05 0.06 0.03 -0.05 -0.02 -0.01 -0.04 -0.10 -0.01 -0.06 0.01 -0.04 -0.08 0.00 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