Gaussian 09 GINC-KIMIK2029 CBGUSER 000170249 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 143.54930000000002 0 1 AuxInfo=1/0/N:10,9,7,6,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:19ClC3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s1s2;s3;s9;s4;s5;s6;s7;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6598.inp" -scrdir="/scratch/" chk=000170249.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-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=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-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=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000170249 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 3 3 3 4 5 5 6 6 7 8 8 9 9 10 10 8 4 5 8 4 6 9 11 7 12 7 13 14 15 16 10 17 18 19 1.7781 1.3948 1.3949 1.4912 1.3948 1.395 1.4546 1.0876 1.3949 1.0868 1.3949 1.0874 1.086 1.0951 1.0952 1.3489 1.088 1.0852 1.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 4 4 6 2 2 3 2 2 7 3 3 7 5 5 6 1 1 1 2 2 15 3 3 10 9 9 18 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 5 8 8 6 9 9 3 11 11 7 12 12 7 13 13 6 14 14 2 15 16 15 16 16 10 17 17 18 19 19 119.9969 120.015 119.988 119.9976 120.0327 119.9697 120.0057 118.8524 121.1376 120.0035 120.7194 119.277 119.9992 120.9931 119.0076 119.997 119.996 120.0069 110.7061 108.0958 108.0634 111.3596 111.2927 107.1645 126.3366 115.9984 117.6441 119.8267 122.7643 117.4037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 8 4 4 8 8 4 4 4 5 5 5 6 6 9 9 4 4 9 9 4 4 6 6 2 2 12 12 3 3 13 13 3 3 17 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 9 9 9 9 4 4 4 4 5 5 5 5 8 8 8 8 8 8 4 4 4 4 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 10 10 10 10 3 11 3 11 7 12 7 12 1 15 16 1 15 16 2 11 2 11 7 13 7 13 10 17 10 17 6 14 6 14 5 14 5 14 18 19 18 19 0.0022 -179.2535 -179.9115 0.8328 0.0046 -179.8966 179.9183 0.0171 89.9142 -30.3754 -149.8816 -89.9995 149.7109 30.2047 -0.0033 179.2351 179.955 -0.8066 -0.0024 179.9109 -179.9607 -0.0474 -31.0445 150.6675 148.9138 -29.3742 -0.0103 -179.9498 179.8924 -0.0471 0.0092 179.9487 -179.9059 0.0336 -179.2036 -0.0631 -0.9406 178.1999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 97 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16889 LenC2= 3220 LenP2D= 11324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 8.33D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00882 0.01649 0.01911 0.02113 0.02154 0.02156 0.02156 0.02159 0.02165 0.02172 0.02190 0.02752 0.03207 0.04958 0.07298 0.13376 0.15896 0.15976 0.16000 0.16000 0.16001 0.16002 0.16039 0.16085 0.17988 0.22005 0.22150 0.22351 0.23482 0.23664 0.25008 0.25350 0.33831 0.34228 0.34372 0.35064 0.35113 0.35163 0.35245 0.35327 0.35448 0.36250 0.38575 0.42297 0.42522 0.46326 0.46498 0.46632 0.51977 0.56477 RFO step: Lambda=-1.52591906D-07. 1 2 0.00087950 0.00000074 0.00000124 0.00000115 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.63867 2.67182 2.68572 2.83280 2.68569 2.68940 2.79560 2.07198 2.66502 2.07162 2.66677 2.07313 2.06971 2.07713 2.07709 2.57276 2.07904 2.06868 2.07164 2.08386 2.10107 2.09824 2.06098 2.15033 2.07188 2.11871 2.07369 2.09077 2.09444 2.08896 2.09978 2.11267 2.07961 2.09090 2.09570 2.09463 2.09285 1.94577 1.80619 1.80716 1.97883 1.97632 1.93459 2.22409 2.00315 2.05593 2.11059 2.14310 2.02948 -0.00006 3.13656 3.13614 -0.01043 0.00281 -3.13428 -3.13340 0.01270 1.56497 -0.46500 -2.68865 -1.58207 2.67115 0.44750 -0.00333 -3.13989 3.14027 0.00370 0.00407 -3.13907 -3.13943 0.00062 -0.03678 3.10946 3.10682 -0.03012 -0.00209 3.13869 3.13497 -0.00743 -0.00141 3.14099 -3.14146 0.00095 -3.13934 -0.00370 -0.00252 3.13312 0.00000 -0.00006 0.00003 0.00005 0.00004 0.00005 0.00008 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00005 0.00014 -0.00010 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00004 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00004 -0.00002 0.00004 0.00002 -0.00006 0.00004 0.00005 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00009 0.00006 0.00000 0.00008 0.00007 0.00003 0.00001 -0.00005 0.00000 -0.00007 0.00002 0.00001 -0.00002 -0.00004 -0.00001 -0.00004 -0.00002 0.00000 0.00000 -0.00002 0.00003 -0.00007 0.00020 -0.00013 0.00002 0.00014 -0.00016 0.00001 -0.00007 0.00006 0.00004 -0.00014 0.00011 0.00000 -0.00002 0.00002 0.00003 -0.00012 -0.00017 -0.00005 -0.00003 0.00031 -0.00015 -0.00009 0.00025 0.00021 -0.00017 -0.00004 -0.00006 0.00008 0.00000 0.00015 0.00025 0.00026 0.00018 0.00020 -0.00001 0.00015 -0.00023 0.00005 0.00021 -0.00017 -0.00006 -0.00021 -0.00018 -0.00033 0.00000 0.00018 0.00011 0.00029 0.00146 0.00146 0.00134 0.00135 -0.00031 -0.00023 -0.00033 -0.00024 0.00019 0.00010 0.00001 -0.00008 0.00006 -0.00006 0.00006 -0.00006 -0.00002 -0.00009 0.00002 0.00013 0.00001 0.00007 0.00019 0.00001 -0.00004 0.00002 0.00004 0.00001 0.00000 0.00000 0.00002 -0.00005 -0.00001 -0.00002 0.00003 0.00009 -0.00002 -0.00007 -0.00016 0.00051 -0.00035 0.00005 -0.00010 0.00004 -0.00008 -0.00005 0.00012 0.00012 -0.00016 0.00004 -0.00002 -0.00004 0.00006 0.00007 0.00015 0.00016 -0.00024 -0.00012 0.00005 0.00029 -0.00037 0.00009 0.00018 -0.00006 -0.00012 0.00026 0.00021 -0.00014 -0.00019 -0.00041 0.00001 -0.00001 0.00041 0.00028 0.00021 0.00045 -0.00012 -0.00020 0.00004 -0.00031 -0.00026 -0.00029 -0.00024 0.00051 0.00004 0.00050 0.00002 0.00034 0.00008 0.00035 0.00009 0.00062 0.00010 0.00019 -0.00033 -0.00067 -0.00016 -0.00020 0.00032 -0.00017 0.00009 0.00010 0.00035 0.00000 -0.00017 0.00008 0.00013 0.00009 0.00014 0.00022 0.00002 -0.00009 0.00002 -0.00003 0.00004 0.00001 -0.00003 -0.00002 -0.00006 -0.00005 -0.00004 0.00003 0.00008 -0.00004 -0.00004 -0.00022 0.00071 -0.00048 0.00008 0.00004 -0.00012 -0.00006 -0.00012 0.00018 0.00015 -0.00030 0.00015 -0.00003 -0.00006 0.00008 0.00009 0.00003 -0.00001 -0.00029 -0.00015 0.00037 0.00013 -0.00047 0.00034 0.00039 -0.00023 -0.00016 0.00020 0.00030 -0.00014 -0.00004 -0.00016 0.00028 0.00018 0.00061 0.00027 0.00036 0.00022 -0.00007 0.00002 -0.00012 -0.00037 -0.00047 -0.00047 -0.00057 0.00051 0.00021 0.00061 0.00031 0.00179 0.00154 0.00169 0.00144 0.00030 -0.00013 -0.00014 -0.00057 -0.00049 -0.00005 -0.00019 0.00025 -0.00011 0.00003 0.00015 0.00029 3.63867 2.67165 2.68580 2.83293 2.68578 2.68954 2.79581 2.07200 2.66493 2.07165 2.66674 2.07316 2.06972 2.07711 2.07707 2.57270 2.07899 2.06864 2.07167 2.08395 2.10103 2.09819 2.06075 2.15103 2.07140 2.11879 2.07374 2.09065 2.09437 2.08885 2.09996 2.11282 2.07931 2.09105 2.09567 2.09458 2.09294 1.94586 1.80622 1.80715 1.97854 1.97618 1.93496 2.22422 2.00269 2.05627 2.11098 2.14287 2.02932 0.00014 3.13686 3.13600 -0.01047 0.00264 -3.13400 -3.13322 0.01331 1.56524 -0.46465 -2.68843 -1.58214 2.67117 0.44738 -0.00369 -3.14036 3.13980 0.00313 0.00458 -3.13885 -3.13883 0.00093 -0.03499 3.11100 3.10852 -0.02869 -0.00178 3.13856 3.13483 -0.00801 -0.00190 3.14094 3.14154 0.00119 -3.13945 -0.00367 -0.00237 3.13341 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000029 0.003984 0.000880 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.882516e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 3 3 3 4 5 5 6 6 7 8 8 9 9 10 10 8 4 5 8 4 6 9 11 7 12 7 13 14 15 16 10 17 18 19 1.9255 1.4139 1.4212 1.4991 1.4212 1.4232 1.4794 1.0964 1.4103 1.0963 1.4112 1.0971 1.0952 1.0992 1.0991 1.3614 1.1002 1.0947 1.0963 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 4 4 6 2 2 3 2 2 7 3 3 7 5 5 6 1 1 1 2 2 15 3 3 10 9 9 18 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 5 8 8 6 9 9 3 11 11 7 12 12 7 13 13 6 14 14 2 15 16 15 16 16 10 17 17 18 19 19 119.3966 120.3826 120.2201 118.0854 123.2047 118.7098 121.3934 118.8139 119.7921 120.0024 119.6887 120.3084 121.0471 119.153 119.7999 120.0747 120.0137 119.9116 111.4843 103.487 103.5425 113.3786 113.235 110.8438 127.4312 114.7722 117.7961 120.928 122.7907 116.2806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 5 8 8 4 4 8 8 4 4 4 5 5 5 6 6 9 9 4 4 9 9 4 4 6 6 2 2 12 12 3 3 13 13 3 3 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 9 9 9 4 4 4 4 5 5 5 5 8 8 8 8 8 8 4 4 4 4 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 10 10 10 3 11 3 11 7 12 7 12 1 15 16 1 15 16 2 11 2 11 7 13 7 13 10 17 10 17 6 14 6 14 5 14 5 14 18 19 18 -0.0032 179.7116 179.6877 -0.5975 0.1608 -179.581 -179.5306 0.7276 89.666 -26.6426 -154.0485 -90.6457 153.0457 25.6398 -0.1906 -179.9027 179.9239 0.2119 0.233 -179.8552 -179.8763 0.0355 -2.1074 178.1587 178.0078 -1.726 -0.1195 179.8339 179.6207 -0.4259 -0.0811 179.9655 180.0078 0.0543 -179.8712 -0.2121 -0.1444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.54930000000002 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74382 1.22406 0.97368 1.01227 1.08083 0.92204 1.80026 1.79981 1.78861 0.22783 0.22777 0.22839 0.88840 0.88395 0.74499 0.91924 0.89855 0.64444 1.17435 0.81398 0.75844 0.32268 0.91011 0.91479 0.78766 -0.21442 -0.18947 0.19237 1.17432 0.81392 0.76358 0.36756 0.92495 0.92673 0.78104 -0.15453 -0.23134 0.16859 1.17433 0.81389 0.75136 0.56447 0.92329 0.93424 0.78233 0.11120 0.24584 0.23656 1.17436 0.81404 0.75456 0.53108 0.94210 0.91748 0.77299 0.18205 0.06652 0.22694 1.17435 0.81402 0.75316 0.54693 0.94071 0.91949 0.77424 0.17010 0.08935 0.23265 1.17438 0.81411 0.75671 0.50364 0.92298 0.93858 0.76469 -0.04663 0.15948 0.23271 1.17426 0.81408 0.72165 0.88718 0.92183 0.93839 0.81632 0.19089 0.25361 0.11897 1.17440 0.81404 0.76217 0.46536 0.91784 0.93722 0.76334 0.07711 0.06113 0.23880 1.17441 0.81422 0.75638 0.58175 0.94267 0.92271 0.75907 0.23960 0.11933 0.26522 0.51913 0.22575 0.51965 0.23542 0.51938 0.23476 0.52046 0.24542 0.51375 0.21451 0.51364 0.21542 0.52077 0.25945 0.51713 0.26302 0.51826 0.25057 1.0673 1.1153 -1.4326 2.1061 -64.1957 -61.1770 -69.5222 -3.2479 4.5623 2.8808 0.7693 3.7879 -4.5572 -3.2479 4.5623 2.8808 87.3686 45.1441 -15.3687 27.9184 26.8052 -18.5087 13.0641 9.4137 -1.9662 -4.7714 -1768.5871 -732.9290 -171.0162 -135.4131 66.7067 -99.5281 32.4422 36.4149 17.0365 -423.2342 -338.2737 -163.0972 12.6800 24.0328 -15.0323 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.54930000000002 AuxInfo=1/0/N:10,9,7,6,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:19ClC3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s1s2;s3;s9;s4;s5;s6;s7;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.840598 0.000000 4.857556 2.472303 0.000000 3.632499 1.413869 1.421205 0.000000 3.645823 1.421222 2.851910 2.447765 0.000000 5.347673 2.828137 1.423171 2.439197 2.444377 0.000000 4.851593 2.452177 2.467487 2.820429 1.410268 1.411195 0.000000 1.925499 1.499053 3.842340 2.527867 2.532129 4.327171 3.825307 0.000000 5.975947 3.845093 1.479366 2.551689 4.330480 2.497336 3.804160 5.079283 0.000000 6.235854 4.498941 2.547629 3.087335 5.293359 3.790421 5.005994 5.462254 1.361448 0.000000 3.655253 2.166918 2.184144 1.096445 3.435762 3.437996 3.916794 2.720913 2.790851 2.806125 0.000000 3.689079 2.182885 3.948145 3.440421 1.096257 3.439644 2.179688 2.740277 5.426672 6.372966 4.338051 0.000000 6.392968 3.925188 2.179469 3.433959 3.436790 1.097052 2.175724 5.424218 2.689743 4.050547 4.346975 4.344142 0.000000 5.645791 3.445449 3.456349 3.915666 2.175693 2.175431 1.095244 4.705758 4.672208 5.945988 5.012038 2.511358 2.502560 0.000000 2.429599 2.182426 4.109943 2.707371 3.429342 4.867152 4.603595 1.099172 5.134007 5.265378 2.482718 3.754394 5.944649 5.557414 0.000000 2.430403 2.180669 4.623772 3.425460 2.702546 4.865385 4.092557 1.099147 5.947558 6.431095 3.738915 2.491565 5.942423 4.797158 1.809994 0.000000 6.894749 4.654564 2.182397 3.489639 4.870813 2.636037 4.045845 5.995696 1.100179 2.112083 3.866173 5.945647 2.356593 4.717572 6.138383 6.795401 0.000000 7.272713 5.589255 3.526873 4.179467 6.335474 4.636093 5.936245 6.548847 2.141003 1.094698 3.869105 7.423366 4.693953 6.811456 6.311057 7.520211 2.437362 0.000000 5.633022 4.239813 2.865532 2.867682 5.278601 4.260797 5.283885 4.936056 2.161467 1.096266 2.218425 6.303032 4.747869 6.311865 4.575845 5.952191 3.111631 1.860880 0.000000 1.7554682 0.6597882 0.5131409 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16889 LenC2= 3206 LenP2D= 11226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 8.51D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -807.661230495645 -807.722002750727 -0.060772255082 -807.817586178485 -0.095583427758 -807.818307339918 -0.000721161433 -807.821064582615 -0.002757242697 -807.821253905714 -0.000189323099 -807.821265250519 -0.000011344805 -807.821267119950 -0.000001869431 -807.821323454481 -0.000056334531 -807.821323540337 -0.000000085855 -807.821323469429 0.000000070907 -807.821323601828 -0.000000132399 -807.821323602994 -0.000000001166 -807.821323603120 -0.000000000127 -807.821323603139 -0.000000000018 -807.821323603134 0.000000000005 -807.821323603 16 8.053424072453e+02 -2.981342808554e+03 8.278605805820e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.19903706e-01 4.38795953e-01 -5.63644656e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.020770721 -0.020675486 0.036710100 -0.007596498 -0.006804436 -0.005308250 0.011710007 -0.010949987 -0.000611798 -0.009127241 -0.005318359 -0.001549369 -0.006741633 0.011218638 0.001806834 0.002251326 0.014854052 0.000599807 -0.000352423 0.009584512 0.003124445 0.009933374 0.013528682 -0.035823154 0.010213940 0.001613122 0.000829056 0.004479769 -0.004555052 -0.001605995 0.002777378 -0.004899100 -0.001779515 -0.006587988 0.001330419 -0.000571536 0.006502018 0.001053137 0.000767693 -0.000540526 0.006266600 0.001436959 0.001157986 -0.004826377 -0.000992620 -0.004145555 0.002714851 0.000312650 0.006584995 0.005691341 -0.000292863 0.005698998 -0.004514623 0.000066203 -0.005447207 -0.005311935 0.002881351 0.036710100 0.009678749 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -807.833103973379 -807.833337850574 -0.000233877195 -807.833337130450 0.000000720124 -807.833338972215 -0.000001841766 -807.833411866747 -0.000072894532 -807.833411739403 0.000000127345 -807.833411962737 -0.000000223334 -807.833412069680 -0.000000106943 -807.833412077501 -0.000000007821 -807.833412077654 -0.000000000153 -807.833412077684 -0.000000000030 -807.833412077687 -0.000000000003 -807.833412078 12 8.046515658791e+02 -2.954638212092e+03 8.149359921198e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.677841 -9.959615 -9.930818 -9.927938 -9.918419 -9.917646 -9.917439 -9.917259 -9.917063 -9.903756 -9.156311 -6.982139 -6.968463 -6.968399 -0.798579 -0.758980 -0.722975 -0.694104 -0.665877 -0.616762 -0.575656 -0.539750 -0.509100 -0.466143 -0.440154 -0.422174 -0.407299 -0.387588 -0.382806 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21.398546 20.479975 20.497670 20.497740 1.535483 2.120309 1.736416 1.974675 1.635565 1.867388 1.456393 1.484023 1.361183 1.054419 1.222245 1.280866 1.181850 1.275672 1.217676 1.590508 1.358525 1.241521 1.228245 1.404087 1.393556 1.111712 2.076074 2.300369 1.521592 1.205764 1.434893 1.727169 1.775199 1.662161 1.196545 1.259466 1.187190 1.160841 1.387555 1.186875 1.295505 1.312412 1.152572 1.269827 1.267191 1.026682 1.063828 1.084894 1.345292 1.254040 1.211631 1.170940 1.274699 1.351553 1.331414 1.499789 1.480413 2.005392 1.777143 1.631304 2.203627 1.973385 1.684530 1.992315 1.833434 1.808209 1.701991 1.959888 1.882454 1.995211 1.661435 2.139246 1.959998 2.331577 2.487641 2.719472 3.290712 2.479203 2.632903 2.858232 3.072680 2.493458 2.388914 2.635944 2.876617 2.974186 3.017682 2.967516 2.927261 2.938872 3.433595 3.117631 2.916888 2.757842 2.668238 2.572905 2.628455 2.595358 2.670807 2.735229 2.736154 2.907748 16.521373 16.519797 16.569498 34.751377 57.410144 57.400755 57.408913 57.405776 57.394928 57.397424 57.397534 57.391947 57.381390 561.690521 8.046515658791D+02 PT606.500S Wed Sep 6 21:24:07 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl C C C C C C C C C H H H H H H H H H -0.008950 0.529502 0.465180 -0.537502 -0.382111 -0.414996 -0.220652 -0.837183 -0.211425 -0.575372 0.255119 0.244930 0.245852 0.234129 0.271732 0.270944 0.219782 0.219853 0.231167 0.00000 -9.91765 -9.91744 -9.91726 -9.91706 -9.90376 -9.15631 -6.98214 -6.96846 -6.96840 -0.79858 -0.75898 -0.72297 -0.69410 -0.66588 -0.61676 -0.57566 -0.53975 -0.50910 -0.46614 -0.44015 -0.42217 -0.40730 -0.38759 -0.38281 -0.37214 -0.36542 -0.33702 -0.33493 -0.31197 -0.31146 -0.27572 -0.24938 -0.24536 -0.23309 -0.21048 -0.07805 -0.07138 -0.01368 0.01449 0.08413 0.08709 0.10035 0.11162 0.11290 0.12984 0.14031 0.14557 0.15667 0.17128 0.18365 0.20769 0.22105 0.23283 0.24446 0.25918 0.26855 0.27051 0.27494 0.29575 0.30157 0.32918 0.33829 0.34457 0.34930 0.36041 0.36751 0.36928 0.38917 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0.00224 -0.03961 -0.02463 -0.07135 -0.03381 0.00812 0.00100 0.00738 -0.00386 0.00173 -0.05323 -0.04962 0.02798 0.01833 -0.02168 -0.07223 0.07195 -0.06830 0.01414 0.02039 -0.00325 -0.02089 -0.00299 0.02458 0.03148 0.04343 0.02805 -0.06165 -0.09744 0.05725 -0.08069 0.31320 -0.22353 -0.10245 -0.09577 0.07290 -0.02923 -0.00860 0.19859 0.27247 -0.01755 0.21688 -0.71686 0.99331 -0.20608 0.73584 0.09930 0.13827 -0.00225 0.00331 -0.00609 0.01218 0.01962 0.00733 0.00334 -0.00472 0.00029 -0.00056 -0.00167 -0.00303 0.00674 0.00221 0.00001 0.00025 0.00064 0.00256 0.00058 0.00058 0.00056 0.00037 -0.00106 0.00073 0.00037 -0.00010 0.00005 -0.00012 -0.00570 -0.00143 0.00944 -0.00326 0.01320 -0.00578 0.03170 -0.01769 -0.05743 -0.03765 -0.02874 -0.05090 -0.01740 -0.04321 -0.03496 0.00075 -0.01584 -0.10921 -0.04269 -0.08305 0.09128 0.00187 -0.00279 -0.00163 0.00047 0.00046 -0.00101 0.00832 -0.00783 -0.00202 -0.32909 0.37872 -0.61995 0.03490 -0.13156 0.12405 -0.01803 0.05269 0.47479 0.20644 0.62898 -0.54217 0.43085 -1.38048 0.25947 0.43528 -0.93878 -0.46146 -0.91623 0.15586 0.33728 -0.42704 -0.19780 -1.22630 -0.35252 0.52252 0.24863 -0.61436 0.37658 -0.24904 0.14049 0.10463 -0.09172 -0.17635 -0.10602 -0.74151 0.45712 -1.03667 -2.26822 0.38628 0.37142 -0.02469 0.29006 -0.37422 0.02445 0.07779 0.41654 -0.57745 -0.91451 -0.34963 0.12769 -0.98267 0.55302 -0.30239 0.17439 -0.04676 -0.02280 -0.07987 -0.37061 -0.50824 -0.01360 -0.81083 1.45086 -2.43365 -0.03732 -2.46223 0.73249 -0.56001 0.01116 -0.01291 0.01343 -0.02764 -0.08022 0.01141 0.01199 -0.04069 0.01058 -0.01240 -0.03080 0.08684 -0.04798 -0.00518 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74384 1.22403 0.97406 1.01254 1.07991 0.93336 1.79888 1.80020 1.78805 0.22842 0.22825 0.22913 0.86507 0.88293 0.72900 0.92887 0.94492 0.69745 1.17439 0.81403 0.75815 0.35277 0.89854 0.90802 0.78436 -0.22294 -0.21578 0.20385 1.17439 0.81396 0.76108 0.40971 0.90979 0.91608 0.77030 -0.16714 -0.25585 0.18628 1.17437 0.81390 0.74961 0.59668 0.91315 0.93605 0.76466 0.11039 0.21536 0.23734 1.17441 0.81406 0.75515 0.55244 0.93519 0.91074 0.75869 0.17405 0.06414 0.23615 1.17441 0.81404 0.75433 0.56500 0.93247 0.91499 0.75733 0.16544 0.07698 0.24530 1.17441 0.81414 0.75545 0.52244 0.91144 0.93894 0.75849 -0.03716 0.14971 0.23527 1.17444 0.81405 0.72691 0.89142 0.90163 0.93786 0.75405 0.18042 0.25125 0.14675 1.17445 0.81407 0.76191 0.47553 0.90094 0.94133 0.75376 0.07743 0.05246 0.24813 1.17442 0.81424 0.75291 0.60236 0.93626 0.92981 0.74428 0.22233 0.11757 0.27181 0.51583 0.25184 0.51490 0.24483 0.51530 0.25196 0.51567 0.25372 0.51083 0.22098 0.51079 0.22243 0.51615 0.26991 0.51252 0.26905 0.51443 0.27125 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl C C C C C C C C C H H H H H H H H H -0.088909 0.544618 0.481399 -0.511517 -0.375008 -0.400283 -0.223122 -0.778785 -0.200004 -0.565989 0.232336 0.240270 0.232738 0.230611 0.268182 0.266782 0.213937 0.218430 0.214314 0.00000 6.22542170e-01 4.93777925e-01 -6.74525065e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5823 1.2551 -1.7145 2.6492 -65.7528 -60.4509 -70.7118 -4.0465 6.8571 3.8940 -0.1143 5.1876 -5.0733 -4.0465 6.8571 3.8940 102.7817 43.4085 -20.5412 31.4835 28.3586 -19.1427 15.4289 9.5306 -8.6394 -3.3611 -1927.5657 -739.5230 -182.5317 -149.9208 123.0592 -104.7823 45.4828 57.5364 24.3066 -448.4714 -367.1707 -172.6934 21.9550 28.7313 -15.3435 0 -807.8334121 4.436E-9 4.492E-5 -0.0849722,3.8568541,-3.771882,-3.0084911,5.0980742,2.8951029 C01 [X(C9H9Cl1)] 0.6225422 0.4937779 -0.6745251 @ -0.000003308 -0.000003782 0.000000108 0.000104744 -0.000036169 0.000030535 -0.000006476 -0.000121410 -0.000020730 -0.000140190 0.000079546 -0.000005689 0.000025398 0.000079201 -0.000020494 -0.000040738 0.000067305 -0.000026803 -0.000002579 -0.000031224 0.000043389 -0.000082532 -0.000042871 -0.000029412 0.000116230 -0.000052416 0.000033175 0.000048766 0.000067965 0.000000818 0.000012511 -0.000003720 -0.000021654 -0.000017330 -0.000014680 0.000019754 0.000025743 -0.000018553 -0.000000336 -0.000007498 0.000003703 0.000000162 0.000032834 0.000007232 0.000013798 0.000007994 0.000024181 0.000019776 -0.000041812 0.000029491 -0.000006186 -0.000018966 -0.000030120 -0.000017163 -0.000012790 -0.000003679 -0.000013047 143.54930000000002 AuxInfo=1/0/N:10,9,7,6,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:19ClC3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s1s2;s3;s9;s4;s5;s6;s7;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000170249 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H9Cl)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 143.54930000000002 0 1 AuxInfo=1/0/N:10,9,7,6,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:19ClC3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s1s2;s3;s9;s4;s5;s6;s7;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7082.inp" -scrdir="/scratch/" chk=000170249-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000170249 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000057 0.051755 0.013629 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.403486e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 527.2172535045 126 288 126 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.54930000000002 AuxInfo=1/0/N:10,9,7,6,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:19ClC3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s1s2;s3;s9;s4;s5;s6;s7;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.840598 0.000000 4.857556 2.472302 0.000000 3.632500 1.413869 1.421204 0.000000 3.645823 1.421222 2.851909 2.447765 0.000000 5.347672 2.828136 1.423170 2.439196 2.444377 0.000000 4.851593 2.452177 2.467486 2.820428 1.410267 1.411195 0.000000 1.925500 1.499053 3.842340 2.527867 2.532129 4.327170 3.825307 0.000000 5.975947 3.845093 1.479366 2.551688 4.330479 2.497336 3.804160 5.079283 0.000000 6.235855 4.498942 2.547630 3.087335 5.293359 3.790421 5.005994 5.462254 1.361448 0.000000 3.655253 2.166918 2.184144 1.096445 3.435761 3.437995 3.916793 2.720913 2.790850 2.806125 0.000000 3.689079 2.182886 3.948145 3.440421 1.096257 3.439644 2.179688 2.740277 5.426672 6.372966 4.338051 0.000000 6.392967 3.925187 2.179468 3.433957 3.436789 1.097052 2.175724 5.424218 2.689742 4.050547 4.346974 4.344142 0.000000 5.645791 3.445449 3.456348 3.915665 2.175693 2.175431 1.095244 4.705759 4.672207 5.945988 5.012037 2.511358 2.502559 0.000000 2.429600 2.182426 4.109943 2.707371 3.429342 4.867151 4.603594 1.099172 5.134007 5.265379 2.482718 3.754394 5.944648 5.557413 0.000000 2.430403 2.180668 4.623771 3.425460 2.702545 4.865384 4.092556 1.099147 5.947557 6.431096 3.738915 2.491565 5.942422 4.797158 1.809994 0.000000 6.894750 4.654565 2.182398 3.489639 4.870813 2.636037 4.045846 5.995696 1.100180 2.112084 3.866173 5.945647 2.356593 4.717572 6.138383 6.795402 0.000000 7.272713 5.589255 3.526874 4.179467 6.335474 4.636093 5.936245 6.548847 2.141003 1.094698 3.869104 7.423366 4.693953 6.811455 6.311057 7.520211 2.437363 0.000000 5.633022 4.239814 2.865533 2.867683 5.278601 4.260796 5.283885 4.936056 2.161467 1.096265 2.218426 6.303033 4.747869 6.311865 4.575846 5.952191 3.111631 1.860880 0.000000 C9H9Cl C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.54930000000002 AuxInfo=1/0/N:10,9,7,6,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:19ClC3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s1s2;s3;s9;s4;s5;s6;s7;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 1.7554682 0.6597882 0.5131409 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16889 LenC2= 3206 LenP2D= 11226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 8.51D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -807.687993671700 -807.738409588509 -0.050415916809 -807.827132205497 -0.088722616988 -807.829385367012 -0.002253161515 -807.833187411265 -0.003802044253 -807.833340694247 -0.000153282982 -807.833371144642 -0.000030450395 -807.833375672905 -0.000004528263 -807.833400439347 -0.000024766442 -807.833400396249 0.000000043098 -807.833400466322 -0.000000070074 -807.833400562537 -0.000000096215 -807.833400565966 -0.000000003428 -807.833400566042 -0.000000000076 -807.833400566066 -0.000000000024 -807.833400566066 0.000000000000 -807.833400566 16 8.046516851030e+02 -2.954638402731e+03 8.149360635575e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 939524096 MDV= 907444160 LenX= 907444160 LenY= 907427843 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33058816. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.73D-15 1.67D-09 XBig12= 3.21D+02 1.15D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.73D-15 1.67D-09 XBig12= 5.62D+01 1.39D+00. 57 vectors produced by pass 2 Test12= 5.73D-15 1.67D-09 XBig12= 2.97D-01 8.17D-02. 57 vectors produced by pass 3 Test12= 5.73D-15 1.67D-09 XBig12= 8.06D-05 1.05D-03. 37 vectors produced by pass 4 Test12= 5.73D-15 1.67D-09 XBig12= 1.37D-08 1.27D-05. 5 vectors produced by pass 5 Test12= 5.73D-15 1.67D-09 XBig12= 6.32D-13 9.78D-08. 2 vectors produced by pass 6 Test12= 5.73D-15 1.67D-09 XBig12= 5.02D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 272 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.273 12.668 127.395 4.544 -4.731 58.008 256.882 29.530 272.857 10.221 -14.505 96.269 (Enter /mnt/data/applications/G09/g09/l716.exe) PT510.800S Wed Sep 6 21:26:23 2017 -100.67785 -9.95962 -9.93081 -9.92793 -9.91841 -9.91764 -9.91743 -9.91725 -9.91706 -9.90375 -9.15632 -6.98215 -6.96847 -6.96841 -0.79857 -0.75898 -0.72297 -0.69410 -0.66588 -0.61676 -0.57565 -0.53975 -0.50910 -0.46613 -0.44015 -0.42217 -0.40730 -0.38759 -0.38281 -0.37214 -0.36542 -0.33702 -0.33493 -0.31197 -0.31146 -0.27572 -0.24939 -0.24537 -0.23309 -0.21048 -0.07805 -0.07138 -0.01368 0.01449 0.08413 0.08709 0.10036 0.11162 0.11290 0.12984 0.14031 0.14556 0.15668 0.17128 0.18365 0.20769 0.22104 0.23285 0.24446 0.25918 0.26855 0.27050 0.27495 0.29576 0.30158 0.32920 0.33828 0.34461 0.34928 0.36039 0.36752 0.36931 0.38919 0.39462 0.39752 0.41443 0.42935 0.44653 0.46841 0.48095 0.48567 0.50259 0.52262 0.54575 0.58626 0.62031 0.62659 0.63883 0.67710 0.71321 0.72181 0.74029 0.74400 0.76506 0.85821 0.88283 0.93045 0.93673 0.96709 0.97838 1.00200 1.05594 1.06955 1.10075 1.10717 1.15291 1.18557 1.19240 1.24933 1.33145 1.35095 1.45411 5.91276 5.91345 5.93201 8.65428 22.27225 22.47493 22.52512 22.57219 22.59925 22.64477 22.69616 22.70246 22.77306 217.52534 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl C C C C C C C C C H H H H H H H H H -0.088880 0.544602 0.481453 -0.511435 -0.375003 -0.400362 -0.223143 -0.778862 -0.200005 -0.565985 0.232330 0.240270 0.232744 0.230618 0.268195 0.266792 0.213933 0.218430 0.214307 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl C C C C C C C C C -0.088880 0.544602 0.481453 -0.279105 -0.134733 -0.167618 0.007475 -0.243875 0.013929 -0.133248 0.00000 -7.33313027e-01 4.31604594e-01 6.01920361e-01 1.43272647e+02 1.26680297e+01 1.27395017e+02 4.54406217e+00 -4.73084142e+00 5.80075631e+01 -7.3968 -0.0019 0.0019 0.0031 1.4814 2.6462 31.5048 70.3199 100.7024 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.4610 70.3149 100.6976 189.8563 208.9190 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