Gaussian 09 GINC-KIMIK2034 CBGUSER 000055897 EM64L-G09RevD.01 22-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.2256999999999 0 1 AuxInfo=1/0/N:12,10,11,8,9,6,5,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.1,12.3/rA:22S3SO1CCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1s2;s1;s2s5;s4;s7;s7;s8;s9;s10s11;s4;s5;s5;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22141.inp" -scrdir="/scratch/" chk=000055897.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 000055897 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 32 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 R20 R21 R22 R23 1 1 1 2 2 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 3 4 5 4 6 7 13 6 14 15 16 17 8 9 10 18 11 19 12 20 12 21 22 1.5001 1.834 1.8176 1.8262 1.8153 1.5086 1.0961 1.5141 1.0936 1.0957 1.0936 1.0953 1.3949 1.3948 1.3948 1.0866 1.3948 1.0869 1.3948 1.0861 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 1 1 1 2 2 7 1 1 1 6 6 14 2 2 2 5 5 16 4 4 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 5 6 2 7 13 7 13 13 6 14 15 14 15 15 5 16 17 16 17 17 8 9 9 10 18 18 11 19 19 12 20 20 12 21 21 11 22 22 107.7307 107.7908 91.9404 97.1257 110.139 111.9012 105.6479 112.8901 105.8138 110.0221 107.5928 108.6774 108.7709 111.5206 111.7463 108.4546 107.7212 110.0612 108.3603 111.3407 111.1666 108.1525 119.9981 120.0039 119.998 119.9991 120.8525 119.1484 120.0018 121.3071 118.691 119.999 120.0099 119.991 119.9983 120.0158 119.9858 120.0037 119.9982 119.998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3 3 3 5 5 5 3 3 3 4 4 4 6 6 6 4 4 4 1 1 2 2 13 13 1 1 1 14 14 14 15 15 15 4 4 9 9 4 4 8 8 7 7 18 18 7 7 19 19 8 8 20 20 9 9 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 4 4 4 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 7 13 2 7 13 6 14 15 6 14 15 1 7 13 5 16 17 8 9 8 9 8 9 2 16 17 2 16 17 2 16 17 10 18 10 18 11 19 11 19 12 20 12 20 12 21 12 21 11 22 11 22 10 22 10 22 140.1854 -93.3767 26.3476 30.8076 157.2455 -83.0302 -158.5827 80.5259 -37.3662 -49.2597 -170.1512 71.9568 -7.7109 -133.5911 106.021 -25.068 -146.6294 95.2935 117.0527 -62.927 -118.0198 62.0004 -0.0705 179.9498 50.2553 171.0171 -68.3216 169.3438 -69.8944 50.7669 -69.0797 51.682 172.3434 -179.9807 -0.0052 -0.001 179.9746 179.9873 0.1106 0.0075 -179.8691 0.0014 179.9918 -179.9746 0.0158 -0.0145 -179.962 179.8654 -0.0821 -0.0084 179.9892 -179.9987 -0.0012 0.0149 -179.9827 179.9624 -0.0351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 132 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 22 22 22 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= 5050 NPrTT= 24590 LenC2= 4684 LenP2D= 15414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 9.54D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00521 0.00782 0.01573 0.02149 0.02150 0.02157 0.02157 0.02158 0.02160 0.02174 0.02184 0.02940 0.03930 0.04982 0.05073 0.05522 0.05926 0.06631 0.07749 0.08387 0.09120 0.10579 0.11454 0.12158 0.14671 0.15941 0.16000 0.16002 0.16005 0.16027 0.18215 0.19779 0.20354 0.21997 0.22009 0.22338 0.23000 0.23638 0.24351 0.25176 0.29912 0.32543 0.34145 0.34189 0.34376 0.34438 0.34508 0.35205 0.35230 0.35265 0.35267 0.35480 0.42217 0.42455 0.45530 0.46470 0.46527 0.48510 0.52943 RFO step: Lambda=-8.17061747D-07. 1 2 3 0.00174625 0.00000174 0.00000000 0.00001034 0.00001029 0.00001029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.15269 3.85411 3.69381 3.53203 3.63613 2.82562 2.08438 2.87800 2.08248 2.08314 2.08237 2.08078 2.68889 2.68479 2.66660 2.07062 2.66602 2.07050 2.67229 2.07007 2.67434 2.07063 2.07056 1.79439 1.81774 1.52425 1.70139 1.86079 1.92174 1.71022 2.02077 1.95449 1.96680 1.91559 1.84857 1.79463 1.96861 1.99634 1.92621 1.94118 1.85980 1.85744 1.93516 1.95682 1.90935 2.05608 2.14776 2.07835 2.10190 2.08505 2.09615 2.09952 2.08448 2.09917 2.09727 2.08974 2.09617 2.10036 2.08970 2.09312 2.08893 2.09744 2.09681 2.57919 -1.49891 0.55684 0.76566 2.97074 -1.25670 -2.67195 1.48132 -0.54065 -0.88223 -3.01215 1.24907 -0.48075 -2.62502 1.37058 -0.10596 -2.21692 2.02997 1.46743 -1.62553 -2.70395 0.48627 -0.42221 2.76801 0.69617 2.76228 -1.38122 2.75281 -1.46426 0.67543 -1.30997 0.75613 2.89582 -3.09656 0.03154 -0.00160 3.12650 3.10063 -0.04852 0.00825 -3.14090 -0.00599 3.13628 -3.13400 0.00826 -0.00737 3.13293 -3.14134 -0.00104 0.00694 -3.13359 -3.13533 0.00733 -0.00027 3.14025 -3.14057 -0.00005 -0.00036 0.00037 -0.00008 0.00003 0.00008 -0.00013 -0.00008 0.00001 0.00000 -0.00005 -0.00003 -0.00005 0.00001 -0.00005 -0.00007 -0.00001 -0.00002 -0.00003 0.00003 -0.00001 -0.00006 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00005 0.00001 -0.00004 0.00001 -0.00002 0.00007 0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00004 -0.00007 0.00000 0.00003 -0.00002 0.00002 0.00003 -0.00007 0.00004 -0.00003 0.00002 0.00002 -0.00002 -0.00003 0.00005 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00007 -0.00001 -0.00002 0.00004 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00004 0.00006 -0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00005 0.00001 0.00004 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00037 0.00085 -0.00035 -0.00005 0.00018 0.00015 -0.00003 -0.00006 -0.00001 0.00004 -0.00003 -0.00005 0.00008 -0.00015 -0.00001 0.00000 0.00012 -0.00007 0.00005 -0.00001 -0.00006 -0.00001 -0.00001 -0.00042 0.00000 0.00019 0.00026 -0.00014 -0.00048 -0.00003 -0.00002 0.00004 0.00054 -0.00004 -0.00016 0.00030 -0.00037 0.00005 0.00025 -0.00001 -0.00026 0.00006 -0.00019 0.00014 0.00026 0.00000 0.00002 -0.00005 0.00002 -0.00005 0.00003 0.00005 -0.00008 0.00003 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00007 0.00002 0.00004 -0.00036 -0.00078 -0.00034 -0.00039 -0.00081 -0.00036 0.00029 0.00083 0.00050 -0.00011 0.00043 0.00010 0.00067 0.00140 0.00057 -0.00062 -0.00022 -0.00042 -0.00149 -0.00055 -0.00206 -0.00113 -0.00150 -0.00056 0.00051 0.00005 0.00035 0.00005 -0.00041 -0.00011 0.00013 -0.00033 -0.00003 0.00058 0.00051 -0.00032 -0.00039 -0.00064 -0.00103 0.00029 -0.00009 0.00004 0.00027 0.00011 0.00034 0.00002 -0.00024 0.00041 0.00015 0.00028 0.00037 0.00005 0.00014 -0.00031 -0.00040 -0.00005 -0.00014 -0.00052 0.00164 -0.00042 0.00012 0.00037 -0.00050 -0.00017 0.00021 0.00006 -0.00016 -0.00003 -0.00008 0.00007 0.00000 -0.00016 -0.00001 -0.00008 0.00001 0.00010 0.00000 -0.00008 0.00000 -0.00002 0.00030 0.00059 -0.00020 -0.00016 -0.00007 -0.00014 -0.00075 0.00036 -0.00010 0.00047 -0.00025 -0.00012 0.00037 -0.00005 0.00000 0.00007 0.00009 -0.00043 -0.00007 0.00041 -0.00014 0.00012 -0.00004 -0.00016 0.00024 -0.00017 0.00008 0.00009 -0.00013 -0.00012 0.00024 -0.00001 -0.00001 0.00003 -0.00004 -0.00006 0.00010 0.00013 -0.00010 -0.00003 0.00062 0.00094 0.00105 0.00006 0.00038 0.00049 -0.00087 -0.00060 -0.00079 -0.00060 -0.00033 -0.00052 0.00058 0.00057 -0.00037 -0.00092 -0.00120 -0.00109 0.00009 -0.00066 0.00016 -0.00059 0.00083 0.00008 0.00126 0.00105 0.00139 0.00092 0.00070 0.00104 0.00097 0.00075 0.00110 0.00023 0.00004 0.00093 0.00075 -0.00049 -0.00038 -0.00124 -0.00113 0.00026 -0.00044 0.00045 -0.00025 0.00036 0.00098 0.00025 0.00086 -0.00115 -0.00066 -0.00045 0.00004 0.00084 0.00035 0.00023 -0.00027 -0.00089 0.00248 -0.00076 0.00006 0.00055 -0.00036 -0.00020 0.00015 0.00005 -0.00013 -0.00006 -0.00013 0.00015 -0.00015 -0.00017 -0.00001 0.00004 -0.00005 0.00015 -0.00001 -0.00014 -0.00001 -0.00002 -0.00011 0.00059 -0.00004 0.00004 -0.00024 -0.00059 -0.00077 0.00036 -0.00007 0.00101 -0.00030 -0.00028 0.00067 -0.00040 0.00005 0.00032 0.00004 -0.00069 0.00001 0.00023 0.00000 0.00037 -0.00004 -0.00015 0.00018 -0.00016 0.00003 0.00012 -0.00008 -0.00020 0.00028 0.00002 -0.00004 0.00002 -0.00002 -0.00009 0.00011 0.00006 -0.00008 0.00001 0.00026 0.00016 0.00072 -0.00034 -0.00043 0.00012 -0.00058 0.00024 -0.00029 -0.00070 0.00012 -0.00041 0.00126 0.00197 0.00021 -0.00153 -0.00140 -0.00150 -0.00139 -0.00121 -0.00192 -0.00173 -0.00066 -0.00047 0.00178 0.00110 0.00174 0.00098 0.00029 0.00094 0.00111 0.00043 0.00107 0.00080 0.00055 0.00061 0.00036 -0.00114 -0.00141 -0.00095 -0.00122 0.00029 -0.00017 0.00055 0.00009 0.00038 0.00074 0.00066 0.00101 -0.00087 -0.00028 -0.00040 0.00018 0.00053 -0.00005 0.00017 -0.00041 3.15180 3.85659 3.69305 3.53208 3.63667 2.82526 2.08418 2.87816 2.08254 2.08301 2.08231 2.08065 2.68904 2.68464 2.66643 2.07062 2.66606 2.07045 2.67244 2.07006 2.67420 2.07061 2.07053 1.79428 1.81833 1.52421 1.70142 1.86054 1.92115 1.70945 2.02113 1.95442 1.96781 1.91529 1.84829 1.79531 1.96821 1.99638 1.92652 1.94122 1.85911 1.85744 1.93539 1.95681 1.90972 2.05603 2.14761 2.07853 2.10175 2.08508 2.09628 2.09944 2.08427 2.09944 2.09729 2.08970 2.09619 2.10034 2.08962 2.09323 2.08899 2.09736 2.09683 2.57945 -1.49875 0.55756 0.76532 2.97031 -1.25657 -2.67252 1.48156 -0.54094 -0.88292 -3.01203 1.24866 -0.47949 -2.62306 1.37079 -0.10749 -2.21832 2.02847 1.46604 -1.62674 -2.70587 0.48454 -0.42287 2.76754 0.69795 2.76337 -1.37948 2.75379 -1.46397 0.67637 -1.30886 0.75656 2.89690 -3.09575 0.03209 -0.00098 3.12686 3.09948 -0.04994 0.00731 3.14107 -0.00570 3.13611 -3.13345 0.00836 -0.00698 3.13367 -3.14068 -0.00003 0.00607 -3.13387 -3.13574 0.00750 0.00026 3.14020 -3.14040 -0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000366 0.000057 0.007140 0.001746 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.019318e-06 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 1 1 1 2 2 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 3 4 5 4 6 7 13 6 14 15 16 17 8 9 10 18 11 19 12 20 12 21 22 1.6683 2.0395 1.9547 1.8691 1.9242 1.4953 1.103 1.523 1.102 1.1023 1.1019 1.1011 1.4229 1.4207 1.4111 1.0957 1.4108 1.0957 1.4141 1.0954 1.4152 1.0957 1.0957 -DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 3 3 4 4 1 1 1 2 2 7 1 1 1 6 6 14 2 2 2 5 5 16 4 4 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 5 6 2 7 13 7 13 13 6 14 15 14 15 15 5 16 17 16 17 17 8 9 9 10 18 18 11 19 19 12 20 20 12 21 21 11 22 22 102.811 104.149 87.3332 97.4824 106.6152 110.1076 97.9885 115.7817 111.9841 112.6892 109.7551 105.9154 102.825 112.793 114.3818 110.3636 111.2214 106.5587 106.4232 110.8766 112.1174 109.3978 117.8044 123.0575 119.0806 120.43 119.4647 120.1008 120.2936 119.4316 120.2734 120.1649 119.7333 120.1018 120.3416 119.7312 119.9272 119.6867 120.1747 120.1386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 3 3 3 5 5 5 3 3 3 4 4 4 6 6 6 4 4 4 1 1 2 2 13 13 1 1 1 14 14 14 15 15 15 4 4 9 9 4 4 8 8 7 7 18 18 7 7 19 19 8 8 20 20 9 9 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 4 4 4 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 7 13 2 7 13 6 14 15 6 14 15 1 7 13 5 16 17 8 9 8 9 8 9 2 16 17 2 16 17 2 16 17 10 18 10 18 11 19 11 19 12 20 12 20 12 21 12 21 11 22 11 22 10 22 10 147.7769 -85.8813 31.9047 43.8689 170.2107 -72.0033 -153.0913 84.8733 -30.9769 -50.5479 -172.5833 71.5665 -27.5448 -150.4028 78.5285 -6.0713 -127.02 116.3086 84.0777 -93.1361 -154.925 27.8613 -24.1908 158.5955 39.8875 158.2668 -79.1381 157.7247 -83.896 38.6991 -75.056 43.3233 165.9184 -177.4196 1.8072 -0.0916 179.1352 177.6529 -2.7801 0.473 180.04 -0.3433 179.6953 -179.5651 0.4735 -0.4221 179.5039 -179.9854 -0.0595 0.3974 -179.5414 -179.6414 0.4199 -0.0156 179.9231 -179.9414 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 188.2256999999999 AuxInfo=1/0/N:12,10,11,8,9,6,5,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.1,12.3/rA:22S3SO1CCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1s2;s1;s2s5;s4;s7;s7;s8;s9;s10s11;s4;s5;s5;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.000771 0.000000 1.500078 4.155531 0.000000 1.833956 1.826200 2.699864 0.000000 1.817586 2.694673 2.687003 2.625405 0.000000 2.694416 1.815309 3.928633 2.729983 1.514141 0.000000 2.775503 2.784642 3.518387 1.508633 3.998959 3.948247 0.000000 3.818063 3.834678 4.118488 2.515177 5.094489 5.169832 1.394929 0.000000 3.291927 3.299552 4.300662 2.515143 4.520849 4.239055 1.394802 2.415954 0.000000 4.958283 4.978694 5.259396 3.798147 6.353063 6.343928 2.415997 1.394836 2.789687 0.000000 4.565527 4.579207 5.403285 3.798105 5.903023 5.611377 2.415904 2.789672 1.394818 2.415928 0.000000 5.264700 5.283880 5.811798 4.298280 6.693775 6.528800 2.789647 2.415859 2.415902 1.394771 1.394849 0.000000 2.376794 2.372200 2.672518 1.096075 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.19833 -88.09308 -18.72171 -9.95323 -9.94725 -9.93559 -9.92596 -9.91033 -9.91018 -9.90922 -9.90884 -9.90850 -7.80231 -7.69668 -5.82310 -5.82033 -5.81286 -5.72007 -5.71515 -5.70466 -0.97129 -0.81821 -0.79216 -0.72955 -0.69015 -0.68856 -0.66819 -0.57683 -0.56445 -0.55729 -0.52646 -0.48043 -0.45652 -0.43778 -0.43581 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AuxInfo=1/0/N:12,10,11,8,9,6,5,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.1,12.3/rA:22S3SO1CCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1s2;s1;s2s5;s4;s7;s7;s8;s9;s10s11;s4;s5;s5;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.135765 0.000000 1.668330 4.410268 0.000000 2.039508 1.869068 2.907209 0.000000 1.954680 2.853648 2.863282 2.758514 0.000000 2.855281 1.924156 4.133458 2.851744 1.522974 0.000000 2.914134 2.856624 3.582826 1.495254 4.153539 4.194308 0.000000 3.596522 4.133545 3.624816 2.499056 5.007683 5.340431 1.422899 0.000000 3.763575 3.195762 4.737608 2.563559 4.978911 4.703648 1.420728 2.451167 0.000000 4.786754 5.281157 4.788204 3.805604 6.339372 6.611846 2.459626 1.411104 2.828243 0.000000 4.915122 4.583219 5.677744 3.846537 6.317235 6.109461 2.455798 2.824096 1.410799 2.446381 0.000000 5.346884 5.467841 5.704348 4.335869 6.905129 6.942001 2.842372 2.448740 2.451590 1.414113 1.415200 0.000000 2.449794 2.500711 2.718483 1.103007 2.847018 3.213000 2.173652 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3.449659 2.173587 3.923662 1.095435 3.440782 2.180259 4.720505 7.921800 7.005308 8.272498 8.043407 2.503945 5.019319 0.000000 5.728826 5.177704 6.629980 4.733308 7.068185 6.710508 3.446457 3.919818 2.173533 3.439709 1.095728 2.179604 5.582301 7.844022 7.533446 7.563738 6.735298 5.015511 2.506563 4.347242 0.000000 6.377376 6.525336 6.669169 5.431438 7.983608 8.018813 3.938057 3.441900 3.443767 2.181253 2.181846 1.095693 5.924923 8.792340 8.188316 8.867154 8.287590 4.347618 4.350029 2.514262 2.511998 0.000000 1.2608027 0.4901418 0.3890623 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 24590 LenC2= 4651 LenP2D= 15145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.09D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1219.10090853603 -1218.69068192366 0.410226612369 -1219.21606396600 -0.525382042347 -1219.40670993852 -0.190645972516 -1219.45883881427 -0.052128875750 -1219.46041681767 -0.001578003404 -1219.46152925185 -0.001112434176 -1219.46164717610 -0.000117924247 -1219.46168762365 -0.000040447551 -1219.46169347005 -0.000005846399 -1219.46189099232 -0.000197522274 -1219.46189122166 -0.000000229345 -1219.46189117667 0.000000044990 -1219.46189128219 -0.000000105514 -1219.46189129642 -0.000000014232 -1219.46189129682 -0.000000000397 -1219.46189129689 -0.000000000068 -1219.46189129691 -0.000000000019 -1219.46189129692 -0.000000000010 -1219.46189130 19 1.216550882272e+03 -4.671797726213e+03 1.338685681648e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.36736322e-01 1.21833124e+00 -2.35528546e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.018600338 0.097051351 -0.082537877 -0.016114176 0.035123893 0.022784240 0.009073183 -0.140138663 0.039897141 -0.031691385 0.001712511 0.032939105 0.036121632 0.017773104 0.007723024 0.017949481 -0.000280203 -0.017280359 0.021661517 -0.000544521 0.004169230 -0.000333947 -0.006091893 0.009041724 -0.000625743 0.006791542 -0.012032253 -0.008038870 -0.004830515 0.005992484 -0.000445194 0.005323277 -0.008956655 -0.013455863 -0.000167780 -0.001635690 0.000121326 -0.009164301 0.001816909 0.002749981 -0.002660865 -0.005318499 -0.000853363 -0.004510703 0.005068516 0.002508187 0.002261686 0.004107165 0.002356149 0.002015341 -0.006044121 0.004099812 -0.002950945 0.004655941 0.006027996 0.002863358 -0.001490586 -0.004036550 -0.002963870 0.003839236 -0.001965629 0.003102401 -0.005358405 -0.006508205 0.000285795 -0.001380270 0.140138663 0.026394898 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1219.50465896110 -1219.50500300317 -0.000344042072 -1219.50465913814 0.000343865027 -1219.50501360144 -0.000354463299 -1219.50504030920 -0.000026707760 -1219.50494709306 0.000093216141 -1219.50494714653 -0.000000053469 -1219.50494715833 -0.000000011796 -1219.50494733445 -0.000000176125 -1219.50494736427 -0.000000029820 -1219.50494736768 -0.000000003406 -1219.50494736779 -0.000000000112 -1219.50494736781 -0.000000000021 -1219.50494736779 0.000000000019 -1219.50494737 14 1.215172481791e+03 -4.610288630544e+03 1.309044755806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 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 V V V V V V V V V V V V V V V V V V -88.185367 -88.101615 -18.734563 -9.967805 -9.956219 -9.948661 -9.931404 -9.914235 -9.913891 -9.913590 -9.913519 -9.912898 -7.782038 -7.702212 -5.802671 -5.800251 -5.795412 -5.725642 -5.721188 -5.710781 -0.882836 -0.793493 -0.770596 -0.719539 -0.682555 -0.672075 -0.654857 -0.580049 -0.559231 -0.549908 -0.520187 -0.470160 -0.446720 -0.426980 -0.425138 -0.408942 -0.392729 -0.385298 -0.379761 -0.372710 -0.352702 -0.350333 -0.325184 -0.316795 -0.311017 -0.309306 -0.298139 -0.238628 -0.233368 -0.219891 -0.198337 -0.187429 -0.077948 -0.054914 -0.044660 -0.024452 -0.008037 0.005028 0.016397 0.078299 0.095895 0.100024 0.104155 0.125168 0.129660 0.133183 0.138136 0.156096 0.157714 0.171329 0.186454 0.202122 0.212947 0.226807 0.251208 0.260351 0.264286 0.270348 0.273014 0.283882 0.287823 0.301725 0.314989 0.323758 0.332162 0.343538 0.352955 0.358461 0.371874 0.376356 0.386509 0.393364 0.401208 0.415974 0.426861 0.444572 0.461349 0.470940 0.481028 0.504061 0.534972 0.551242 0.592730 0.597017 0.612236 0.615353 0.630321 0.652286 0.667979 0.678956 0.709084 0.723391 0.750339 0.780328 0.814589 0.848588 0.859505 0.890361 0.907477 0.923029 0.940292 0.958317 0.987246 1.009323 1.031979 1.065045 1.067670 1.112475 1.130388 1.164639 1.224211 1.249072 1.280075 1.318471 1.421543 1.480791 5.073594 5.116353 5.126837 5.147974 5.170772 5.233697 7.329006 7.452068 22.307128 22.470806 22.516658 22.545919 22.596341 22.605647 22.659251 22.673586 22.766604 41.422897 191.561145 191.700159 121.096584 121.096232 29.121397 15.956168 15.957856 15.955908 15.955387 15.956104 15.954925 15.955595 15.954968 15.955931 18.398864 18.393312 17.462158 17.467205 17.473401 17.453628 17.460286 17.474086 2.572609 1.571639 1.639078 1.521388 1.634497 2.111045 1.942252 1.882670 1.662194 1.590025 1.589749 1.037344 1.076227 1.328350 1.314272 1.359808 1.367085 1.361298 1.206332 1.388190 1.868458 1.437901 1.158052 1.562892 1.657479 1.794391 1.735446 1.403311 1.145139 1.874172 2.097892 2.195062 1.978000 1.790278 1.555904 2.490566 2.219488 2.031218 2.117945 1.264579 1.607865 1.217049 1.348793 1.178728 1.306685 1.355750 1.150478 1.361672 1.282510 1.264517 1.371077 1.460031 1.026831 1.072867 1.326958 1.275939 1.457543 1.290875 1.346644 1.419187 1.709474 1.325964 1.473790 1.509285 1.447005 1.893058 1.841915 1.621847 1.690931 1.653949 1.941263 1.877882 2.112793 2.101261 1.843233 2.286977 2.115047 2.265225 1.855629 2.116721 2.596769 2.615530 2.426020 2.357327 2.433155 2.563271 2.941307 2.038777 2.416400 2.641589 2.671170 2.457075 2.628564 2.576080 2.923625 2.700826 2.718105 3.027806 2.939323 3.106031 3.227071 2.970575 3.043871 2.778415 3.092758 2.964495 2.821397 2.706109 2.688894 2.623250 2.866248 2.837618 2.809689 2.715097 4.571833 2.909942 13.863709 13.861528 13.886403 13.858982 13.836559 13.865560 29.700055 29.750551 57.408419 57.409179 57.410800 57.406192 57.385397 57.397778 57.388630 57.394509 57.380336 105.859668 495.171434 495.293492 1.215172481791D+03 PT966.600S 2017-05-22T10:03:10.000+02:00 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 S S O C C C C C C C C C H H H H H H H H H H 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0.46135 0.47094 0.48103 0.50406 0.53497 0.55124 0.59273 0.59702 0.61224 0.61535 0.63032 0.65229 0.66798 0.67896 0.70908 0.72339 0.75034 0.78033 0.81459 0.84859 0.85950 0.89036 0.90748 0.92303 0.94029 0.95832 0.98725 1.00932 1.03198 1.06504 1.06767 1.11247 1.13039 1.16464 1.22421 1.24907 1.28008 1.31847 1.42154 1.48079 5.07359 5.11635 5.12684 5.14797 5.17077 5.23370 7.32901 7.45207 22.30713 22.47081 22.51666 22.54592 22.59634 22.60565 22.65925 22.67359 22.76660 41.42290 191.56115 191.70016 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 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153 154 155 156 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74122 1.22707 0.98121 1.00418 1.13428 0.80932 1.79442 1.79248 1.80241 0.21134 0.21073 0.20986 0.64790 0.63175 0.75250 0.47550 0.28498 0.61215 0.74107 1.22731 0.97831 1.00783 1.07788 0.87210 1.79002 1.79339 1.81098 0.21230 0.21223 0.20906 0.59076 0.62786 0.85902 0.38673 0.48634 0.89241 1.13287 0.85900 0.97527 1.03229 1.20062 0.91390 1.13241 0.52688 0.36498 0.47207 1.17453 0.81384 0.70384 0.97982 0.88377 0.78015 0.88071 0.12279 0.18557 0.36592 1.17437 0.81415 0.72195 0.73931 0.83630 0.85651 0.93664 0.18541 0.06839 0.24699 1.17433 0.81429 0.71783 0.75932 0.81725 0.86816 0.95280 0.16357 0.09915 0.26995 1.17437 0.81401 0.75273 0.38410 0.87154 0.86861 0.85414 -0.21563 -0.00371 -0.05021 1.17441 0.81404 0.75621 0.55650 0.91478 0.84698 0.84221 0.07441 0.17343 0.22824 1.17439 0.81403 0.75255 0.55608 0.91925 0.85943 0.82995 0.06645 0.21204 0.17637 1.17442 0.81414 0.75642 0.52157 0.91333 0.85671 0.83384 0.03659 0.17002 0.14419 1.17442 0.81414 0.75635 0.52171 0.91101 0.85217 0.84067 0.01334 0.14647 0.18883 1.17443 0.81416 0.75712 0.53358 0.93309 0.83961 0.82516 0.14877 0.09151 0.11778 0.50632 0.13634 0.50635 0.21796 0.50397 0.20149 0.50721 0.21322 0.51000 0.21433 0.51331 0.23076 0.51248 0.23385 0.51537 0.25295 0.51565 0.25614 0.51550 0.25277 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 S S O C C C C C C C C C H H H H H H H H H H 0.676687 0.224404 -0.610286 -0.890945 -0.580029 -0.636652 0.550038 -0.381184 -0.360531 -0.221236 -0.219106 -0.235201 0.357341 0.275692 0.294536 0.279572 0.275673 0.255933 0.253667 0.231687 0.228215 0.231726 0.00000 4.48834886e-01 1.09676392e+00 -3.43331097e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1408 2.7877 -0.8727 3.1360 -64.9793 -98.6685 -83.8432 7.8052 -1.3962 -3.6016 17.5177 -16.1715 -1.3462 7.8052 -1.3962 -3.6016 -50.7738 -2.2546 14.5957 -46.2105 0.8941 -9.8950 -22.7493 -11.1020 -3.0522 11.6910 -2352.2018 -1017.0650 -290.3703 17.8962 4.8229 8.2042 30.4348 0.8703 22.4917 -609.3609 -487.1583 -193.1242 -11.9922 -14.4107 -21.7973 0 -1219.5049474 4.486E-9 1.214E-4 13.0239704,-12.0231059,-1.0008644,5.8029759,-1.0380082,-2.6777198 C01 [X(C9H10O1S2)] 0.4488349 1.0967639 -0.3433311 @ 0.000303518 -0.000504782 -0.000004104 -0.000007585 0.000071836 0.000049194 -0.000009582 0.000299734 -0.000212721 -0.000478056 0.000176088 0.000287759 -0.000070496 -0.000079710 0.000092865 0.000163241 -0.000045250 -0.000116220 0.000074263 0.000025660 -0.000042649 -0.000056778 -0.000038382 0.000033329 0.000024764 0.000005597 -0.000049746 0.000061752 -0.000000940 0.000045625 -0.000043466 -0.000033580 0.000056698 0.000030929 0.000043242 -0.000067520 0.000097337 0.000033388 -0.000096136 -0.000019735 0.000007686 -0.000043130 -0.000001591 0.000038615 -0.000049172 -0.000064697 0.000024604 0.000002351 -0.000044177 -0.000032493 0.000028228 -0.000004577 0.000010173 -0.000002184 0.000005844 0.000006848 0.000073238 0.000010687 0.000010581 0.000004400 0.000014374 -0.000018710 -0.000003789 0.000014030 -0.000000204 0.000013684 188.2256999999999 AuxInfo=1/0/N:12,10,11,8,9,6,5,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.1,12.3/rA:22S3SO1CCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1s2;s1;s2s5;s4;s7;s7;s8;s9;s10s11;s4;s5;s5;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000055897 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10OS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.2256999999999 0 1 AuxInfo=1/0/N:12,10,11,8,9,6,5,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.1,12.3/rA:22S3SO1CCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1s2;s1;s2s5;s4;s7;s7;s8;s9;s10s11;s4;s5;s5;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7436.inp" -scrdir="/scratch/" chk=000055897-Freq.chk nprocshared=4 mem=3GB #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 000055897 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 32 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000581 0.000129 0.048613 0.015377 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.589464e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 866.5664633935 156 352 156 52 52 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.2256999999999 AuxInfo=1/0/N:12,10,11,8,9,6,5,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.1,12.3/rA:22S3SO1CCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1s2;s1;s2s5;s4;s7;s7;s8;s9;s10s11;s4;s5;s5;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.135765 0.000000 1.668330 4.410268 0.000000 2.039508 1.869068 2.907209 0.000000 1.954681 2.853647 2.863283 2.758513 0.000000 2.855282 1.924156 4.133459 2.851744 1.522975 0.000000 2.914134 2.856624 3.582827 1.495254 4.153539 4.194309 0.000000 3.596522 4.133545 3.624816 2.499056 5.007683 5.340431 1.422899 0.000000 3.763575 3.195762 4.737608 2.563559 4.978911 4.703649 1.420728 2.451166 0.000000 4.786754 5.281157 4.788204 3.805605 6.339372 6.611846 2.459626 1.411104 2.828243 0.000000 4.915122 4.583219 5.677744 3.846537 6.317235 6.109461 2.455798 2.824096 1.410799 2.446381 0.000000 5.346884 5.467841 5.704347 4.335869 6.905128 6.942000 2.842372 2.448740 2.451589 1.414113 1.415200 0.000000 2.449794 2.500710 2.718484 1.103006 2.847017 3.213000 2.173652 2.638623 3.460726 4.040154 4.616081 4.851528 0.000000 2.493301 3.824311 3.245650 3.772239 1.102002 2.198689 5.083544 5.899573 5.835331 7.189513 7.138451 7.736759 3.884702 0.000000 2.447966 3.232593 2.754655 2.889616 1.102347 2.218272 4.330262 4.961405 5.377579 6.354824 6.684008 7.105533 2.542728 1.809700 0.000000 3.821099 2.474917 4.894019 3.614583 2.174816 1.101943 5.005509 6.100219 5.556932 7.407773 6.966722 7.785356 3.745260 2.712460 2.486844 0.000000 3.235485 2.472414 4.706165 3.525531 2.189665 1.101098 4.676148 5.922768 4.913911 7.092623 6.276630 7.248603 4.102964 2.458818 3.124107 1.797960 0.000000 3.580380 4.455803 3.157156 2.685000 4.854546 5.418733 2.181528 1.095727 3.443220 2.177780 3.919784 3.441908 2.384645 5.723635 4.592253 6.090068 6.135807 0.000000 3.880237 2.765563 5.151184 2.791315 4.805913 4.246797 2.179166 3.443325 1.095663 3.923903 2.179299 3.445351 3.817361 5.611401 5.361444 5.084761 4.276818 4.347168 0.000000 5.527464 6.246912 5.230338 4.671740 7.099299 7.506167 3.449659 2.173587 3.923661 1.095434 3.440782 2.180259 4.720505 7.921800 7.005308 8.272497 8.043406 2.503945 5.019318 0.000000 5.728826 5.177705 6.629980 4.733309 7.068185 6.710508 3.446457 3.919818 2.173533 3.439709 1.095728 2.179604 5.582301 7.844023 7.533446 7.563738 6.735297 5.015511 2.506562 4.347242 0.000000 6.377375 6.525336 6.669169 5.431438 7.983608 8.018813 3.938057 3.441900 3.443767 2.181253 2.181846 1.095693 5.924923 8.792340 8.188316 8.867154 8.287590 4.347618 4.350028 2.514262 2.511999 0.000000 C9H10OS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.2256999999999 AuxInfo=1/0/N:12,10,11,8,9,6,5,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.1,12.3/rA:22S3SO1CCCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1s2;s1;s2s5;s4;s7;s7;s8;s9;s10s11;s4;s5;s5;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.2608027 0.4901418 0.3890623 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= 5050 NPrTT= 24590 LenC2= 4651 LenP2D= 15145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.09D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1219.10966076177 -1218.17126783925 0.938392922527 -1218.99532729520 -0.824059455954 -1219.43382510963 -0.438497814430 -1219.49863828592 -0.064813176290 -1219.49511930089 0.003518985030 -1219.50159808511 -0.006478784223 -1219.50427451881 -0.002676433693 -1219.50486664634 -0.000592127536 -1219.50492527831 -0.000058631971 -1219.50493179744 -0.000006519129 -1219.50493052759 0.000001269849 -1219.50492974435 0.000000783242 -1219.50493053813 -0.000000793776 -1219.50493069816 -0.000000160032 -1219.50493082797 -0.000000129813 -1219.50493083350 -0.000000005524 -1219.50493083362 -0.000000000121 -1219.50493083363 -0.000000000009 -1219.50493083364 -0.000000000015 -1219.50493083 20 1.215172660536e+03 -4.610289106320e+03 1.309045051557e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 402653184 MDV= 327571074 LenX= 327571074 LenY= 327546297 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929916. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.84D-15 1.45D-09 XBig12= 4.17D+02 8.58D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.84D-15 1.45D-09 XBig12= 3.45D+02 3.71D+00. 66 vectors produced by pass 2 Test12= 7.84D-15 1.45D-09 XBig12= 2.17D+00 2.64D-01. 66 vectors produced by pass 3 Test12= 7.84D-15 1.45D-09 XBig12= 1.74D-03 4.52D-03. 52 vectors produced by pass 4 Test12= 7.84D-15 1.45D-09 XBig12= 2.00D-07 5.17D-05. 5 vectors produced by pass 5 Test12= 7.84D-15 1.45D-09 XBig12= 9.27D-12 2.58D-07. 3 vectors produced by pass 6 Test12= 7.84D-15 1.45D-09 XBig12= 1.22D-15 4.87D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 324 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.970 3.207 137.084 -1.256 12.439 84.640 351.761 5.746 351.383 1.061 34.757 162.809 (Enter /mnt/data/applications/G09/g09/l716.exe) PT768S 2017-05-24T21:24:58.000+02:00 -88.18536 -88.10160 -18.73456 -9.96781 -9.95621 -9.94866 -9.93140 -9.91424 -9.91389 -9.91359 -9.91352 -9.91290 -7.78203 -7.70220 -5.80266 -5.80025 -5.79540 -5.72563 -5.72117 -5.71077 -0.88284 -0.79349 -0.77059 -0.71954 -0.68255 -0.67207 -0.65486 -0.58005 -0.55923 -0.54991 -0.52019 -0.47016 -0.44672 -0.42698 -0.42514 -0.40894 -0.39273 -0.38530 -0.37976 -0.37271 -0.35270 -0.35033 -0.32519 -0.31680 -0.31102 -0.30931 -0.29814 -0.23863 -0.23336 -0.21988 -0.19833 -0.18743 -0.07795 -0.05491 -0.04466 -0.02445 -0.00804 0.00503 0.01640 0.07830 0.09589 0.10002 0.10416 0.12517 0.12967 0.13319 0.13814 0.15609 0.15771 0.17133 0.18645 0.20213 0.21297 0.22681 0.25122 0.26036 0.26429 0.27035 0.27301 0.28389 0.28784 0.30174 0.31498 0.32376 0.33215 0.34353 0.35294 0.35844 0.37188 0.37633 0.38649 0.39333 0.40121 0.41597 0.42683 0.44456 0.46136 0.47096 0.48101 0.50406 0.53498 0.55121 0.59272 0.59701 0.61224 0.61536 0.63033 0.65227 0.66799 0.67896 0.70908 0.72340 0.75034 0.78034 0.81460 0.84861 0.85951 0.89037 0.90748 0.92303 0.94030 0.95833 0.98728 1.00932 1.03194 1.06503 1.06767 1.11248 1.13039 1.16465 1.22421 1.24907 1.28008 1.31846 1.42154 1.48076 5.07358 5.11637 5.12683 5.14799 5.17078 5.23372 7.32902 7.45209 22.30713 22.47081 22.51666 22.54592 22.59634 22.60565 22.65925 22.67358 22.76660 41.42290 191.56116 191.70017 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S S O C C C C C C C C C H H H H H H H H H H 0.676604 0.224340 -0.610267 -0.890803 -0.580010 -0.636545 0.549987 -0.381232 -0.360493 -0.221222 -0.219104 -0.235242 0.357312 0.275700 0.294508 0.279539 0.275635 0.255943 0.253695 0.231670 0.228233 0.231751 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S O C C C C C C C C C 0.676604 0.224340 -0.610267 -0.533491 -0.009802 -0.081370 0.549987 -0.125288 -0.106798 0.010447 0.009129 -0.003491 0.00000 -4.89811998e-01 -1.11156565e+00 -2.15805367e-01 1.96969952e+02 3.20675127e+00 1.37084202e+02 -1.25610297e+00 1.24393464e+01 8.46401212e+01 -10.1473 -4.9953 -0.0005 0.0020 0.0026 4.8695 36.9604 50.7870 76.2544 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.6478 50.7557 76.2486 132.2463 152.0268 188.1058 240.4940 260.2302 281.3265 335.0109 391.7131 402.2963 454.3467 550.8333 577.5451 585.9612 612.9209 615.7574 699.0149 728.1923 778.3532 809.2032 814.6140 835.2049 853.5726 927.7495 935.6145 981.4737 988.0749 999.5651 1027.1878 1029.4090 1075.0731 1083.3188 1124.4687 1133.0432 1173.6384 1190.9991 1197.2131 1240.1297 1246.9312 1275.2450 1330.0905 1384.8657 1421.9706 1439.3270 1454.4549 1480.2613 1586.8749 1608.5529 3034.7230 3041.7964 3050.0513 3106.8243 3126.7690 3128.3808 3134.0943 3144.0578 3153.5963 3167.4883 4.3054 4.2128 6.8837 2.5504 6.4739 6.6131 6.5703 6.4137 4.7302 8.8387 5.5948 2.8314 4.5425 6.8556 6.3976 4.0580 6.3652 3.2517 1.7442 6.2183 1.8642 4.1221 2.1305 4.6925 1.2503 1.4050 1.4810 1.4834 4.7827 1.3228 2.1684 2.3763 1.0569 1.6037 1.1092 1.3600 1.0635 1.1203 1.3822 1.2336 2.4692 1.1908 1.2695 7.6581 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