Gaussian 09 GINC-KIMIK2107 CBGUSER 000143960 EM64L-G09RevD.01 19-Jul-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 120.107 0 1 AuxInfo=1/0/N:9,7,8,10,6,5,3,1,2,4/E:(1,4)(2,3)(5,6)(7,10)(8,9)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s1;s2;s1s4;s2s3;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28793.inp" -scrdir="/scratch/" chk=000143960.chk nprocshared=8 mem=21GB #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 000143960 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 3 5 7 4 6 8 6 9 5 10 11 12 13 14 15 16 17 18 19 20 21 22 1.4766 1.3492 1.5029 1.4767 1.3491 1.5028 1.4682 1.3459 1.4681 1.346 1.0871 1.087 1.0951 1.0957 1.0953 1.0952 1.0959 1.0951 1.0846 1.0867 1.0845 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 4 4 6 1 1 6 2 2 5 1 1 4 2 2 3 1 1 1 13 13 14 2 2 2 16 16 17 3 3 19 4 4 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 5 7 7 6 8 8 6 9 9 5 10 10 4 11 11 3 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 20 21 22 22 118.6589 120.6561 120.685 118.6519 120.6391 120.709 119.5966 122.4683 117.9351 119.6017 122.4715 117.9267 121.7429 120.1979 118.0593 121.748 120.194 118.058 110.7822 111.9245 110.7814 107.1157 108.9697 107.1066 110.7757 111.9151 110.7901 107.1135 108.9772 107.1087 122.817 121.598 115.585 122.8135 121.5989 115.5876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 7 3 3 7 7 3 3 3 5 5 5 6 6 8 8 4 4 8 8 4 4 4 6 6 6 1 1 9 9 1 1 6 6 2 2 10 10 2 2 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 3 3 3 5 5 5 5 7 7 7 7 7 7 4 4 4 4 6 6 6 6 8 8 8 8 8 8 6 6 6 6 9 9 9 9 5 5 5 5 10 10 10 10 6 9 6 9 4 11 4 11 13 14 15 13 14 15 5 10 5 10 3 12 3 12 16 17 18 16 17 18 2 12 2 12 19 20 19 20 1 11 1 11 21 22 21 22 -0.0003 179.9943 179.9953 -0.0102 0.0095 179.9973 -179.9861 0.0017 -60.526 179.997 60.532 119.4695 -0.0075 -119.4725 0.0088 179.9854 -179.9332 0.0434 0.0002 -179.9774 179.9421 -0.0355 -60.5714 179.965 60.4976 119.4878 0.0242 -119.4432 -0.0047 179.9734 -179.9995 -0.0214 0.0021 -179.9969 179.9968 -0.0022 -0.0141 179.9979 -179.9917 0.0203 0.0126 -179.992 179.9896 -0.015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 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= 3570 NPrTT= 18012 LenC2= 3470 LenP2D= 12430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.21D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00728 0.00729 0.01131 0.01338 0.01407 0.01423 0.01718 0.01823 0.01995 0.02188 0.02211 0.02803 0.02803 0.02805 0.02805 0.06836 0.07162 0.07165 0.07166 0.13454 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16014 0.16140 0.22799 0.23908 0.24589 0.25000 0.25000 0.25077 0.27621 0.32081 0.32151 0.33535 0.33707 0.34149 0.34214 0.34223 0.34227 0.34262 0.34711 0.34728 0.35157 0.35183 0.35202 0.35353 0.35444 0.35471 0.37717 0.51872 0.55619 0.55901 0.58565 RFO step: Lambda=-8.70139321D-06. 1 2 3 0.00174310 0.00000217 0.00000000 0.00000207 0.00000061 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.79847 2.59887 2.86435 2.79850 2.59885 2.86435 2.77770 2.60754 2.77769 2.60754 2.07487 2.07487 2.09153 2.08552 2.09153 2.09153 2.08553 2.09152 2.06783 2.07154 2.06783 2.07154 2.07618 2.08940 2.11761 2.07617 2.08937 2.11764 2.04625 2.14180 2.09513 2.04625 2.14180 2.09513 2.16076 2.08730 2.03513 2.16076 2.08731 2.03511 1.94400 1.93751 1.94401 1.88287 1.86957 1.88284 1.94403 1.93751 1.94397 1.88283 1.86960 1.88285 2.13991 2.11376 2.02952 2.13991 2.11374 2.02954 0.00003 -3.14155 -3.14156 0.00004 0.00000 3.14159 -3.14159 0.00000 -1.04305 3.14157 1.04304 2.09853 -0.00003 -2.09856 0.00006 -3.14152 -3.14154 0.00007 -0.00003 3.14155 3.14157 -0.00003 -1.04309 3.14156 1.04304 2.09849 -0.00004 -2.09856 -0.00002 3.14158 3.14156 -0.00002 -0.00003 3.14156 3.14158 -0.00002 -0.00004 3.14155 3.14153 -0.00005 0.00001 -3.14158 -3.14156 0.00002 -0.00045 -0.00002 -0.00009 -0.00045 -0.00001 -0.00009 -0.00042 -0.00016 -0.00042 -0.00016 -0.00001 -0.00001 0.00008 -0.00032 0.00008 0.00008 -0.00032 0.00008 -0.00011 -0.00020 -0.00011 -0.00020 -0.00015 0.00013 0.00003 -0.00015 0.00013 0.00002 -0.00005 -0.00036 0.00040 -0.00005 -0.00036 0.00040 0.00020 -0.00038 0.00018 0.00020 -0.00038 0.00019 0.00007 -0.00009 0.00007 0.00008 -0.00020 0.00008 0.00006 -0.00009 0.00007 0.00008 -0.00021 0.00008 -0.00029 -0.00033 0.00062 -0.00029 -0.00033 0.00062 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00000 -0.00008 0.00008 0.00000 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00000 -0.00008 0.00008 0.00000 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 -0.00053 -0.00020 0.00027 -0.00053 -0.00019 -0.00117 -0.00014 -0.00117 -0.00015 0.00042 0.00042 0.00014 0.00014 0.00013 0.00014 0.00013 0.00014 -0.00014 0.00014 -0.00014 0.00014 -0.00009 0.00106 -0.00097 -0.00008 0.00107 -0.00098 0.00005 0.00041 -0.00045 0.00005 0.00041 -0.00045 0.00004 -0.00064 0.00060 0.00004 -0.00064 0.00060 -0.00034 0.00028 -0.00034 0.00052 -0.00062 0.00053 -0.00034 0.00028 -0.00033 0.00052 -0.00063 0.00052 -0.00061 -0.00067 0.00128 -0.00061 -0.00066 0.00128 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00062 0.00000 -0.00063 0.00062 0.00001 -0.00062 0.00000 0.00001 -0.00004 -0.00004 -0.00001 -0.00002 0.00003 0.00002 0.00065 0.00003 -0.00060 0.00061 -0.00002 -0.00064 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00157 0.00040 -0.00015 -0.00159 0.00041 -0.00015 -0.00071 -0.00003 -0.00070 -0.00003 -0.00020 -0.00020 0.00025 -0.00111 0.00025 0.00025 -0.00111 0.00026 -0.00023 -0.00067 -0.00023 -0.00067 -0.00068 -0.00001 0.00069 -0.00067 0.00001 0.00067 -0.00039 -0.00181 0.00220 -0.00039 -0.00181 0.00220 0.00107 -0.00221 0.00114 0.00106 -0.00221 0.00115 0.00045 -0.00037 0.00044 0.00075 -0.00207 0.00076 0.00042 -0.00037 0.00048 0.00077 -0.00209 0.00076 -0.00172 -0.00204 0.00376 -0.00172 -0.00203 0.00375 -0.00002 -0.00005 -0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00101 0.00001 -0.00101 0.00101 0.00001 -0.00101 -0.00005 -0.00007 0.00001 -0.00001 0.00003 0.00006 -0.00002 0.00000 0.00099 -0.00002 -0.00105 0.00105 0.00004 -0.00099 0.00000 -0.00003 0.00003 0.00000 0.00003 0.00005 0.00000 0.00002 0.00003 0.00003 0.00005 0.00005 -0.00001 -0.00001 -0.00003 -0.00003 -0.00130 -0.00013 -0.00035 -0.00132 -0.00011 -0.00034 -0.00188 -0.00018 -0.00187 -0.00018 0.00022 0.00021 0.00039 -0.00097 0.00039 0.00039 -0.00098 0.00040 -0.00038 -0.00053 -0.00038 -0.00053 -0.00077 0.00105 -0.00029 -0.00076 0.00107 -0.00032 -0.00034 -0.00140 0.00174 -0.00034 -0.00141 0.00175 0.00111 -0.00285 0.00174 0.00110 -0.00285 0.00176 0.00011 -0.00009 0.00011 0.00126 -0.00269 0.00129 0.00008 -0.00010 0.00014 0.00130 -0.00272 0.00128 -0.00233 -0.00271 0.00504 -0.00234 -0.00269 0.00503 -0.00003 -0.00004 -0.00002 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00162 0.00001 -0.00163 0.00163 0.00001 -0.00163 -0.00005 -0.00006 -0.00003 -0.00005 0.00003 0.00004 0.00001 0.00003 0.00164 0.00001 -0.00165 0.00166 0.00002 -0.00163 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00004 0.00001 0.00002 0.00004 0.00003 0.00005 0.00004 -0.00002 -0.00001 -0.00003 -0.00003 2.79718 2.59874 2.86401 2.79718 2.59874 2.86401 2.77582 2.60736 2.77582 2.60736 2.07508 2.07509 2.09192 2.08455 2.09192 2.09192 2.08455 2.09192 2.06745 2.07101 2.06745 2.07101 2.07541 2.09045 2.11732 2.07541 2.09045 2.11732 2.04591 2.14040 2.09688 2.04591 2.14040 2.09688 2.16186 2.08445 2.03687 2.16186 2.08446 2.03687 1.94411 1.93741 1.94411 1.88413 1.86688 1.88413 1.94411 1.93741 1.94411 1.88413 1.86688 1.88413 2.13757 2.11105 2.03456 2.13757 2.11105 2.03457 0.00001 -3.14159 -3.14158 0.00000 0.00000 -3.14159 3.14159 0.00000 -1.04143 3.14158 1.04141 2.10016 -0.00001 -2.10019 0.00001 -3.14158 -3.14157 0.00002 0.00000 -3.14159 3.14158 0.00000 -1.04145 3.14157 1.04139 2.10015 -0.00002 -2.10019 -0.00001 3.14158 3.14159 -0.00001 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14158 3.14158 -0.00001 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000621 0.000189 0.008216 0.001743 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.109689e-05 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 1 1 1 2 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 3 5 7 4 6 8 6 9 5 10 11 12 13 14 15 16 17 18 19 20 21 22 1.4809 1.3753 1.5158 1.4809 1.3753 1.5157 1.4699 1.3798 1.4699 1.3799 1.098 1.098 1.1068 1.1036 1.1068 1.1068 1.1036 1.1068 1.0942 1.0962 1.0942 1.0962 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002 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 3 3 5 4 4 6 1 1 6 2 2 5 1 1 4 2 2 3 1 1 1 13 13 14 2 2 2 16 16 17 3 3 19 4 4 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 5 7 7 6 8 8 6 9 9 5 10 10 4 11 11 3 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 20 21 22 22 118.9564 119.7136 121.33 118.9559 119.7123 121.3318 117.2414 122.7163 120.0422 117.2414 122.7164 120.0422 123.8022 119.5937 116.6041 123.8026 119.5941 116.6033 111.3831 111.0109 111.3834 107.8804 107.1184 107.879 111.3849 111.0113 111.381 107.8782 107.1202 107.8796 122.6076 121.1095 116.2829 122.6077 121.1082 116.284 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006 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 5 5 7 7 3 3 7 7 3 3 3 5 5 5 6 6 8 8 4 4 8 8 4 4 4 6 6 6 1 1 9 9 1 1 6 6 2 2 10 10 2 2 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 3 3 3 3 5 5 5 5 7 7 7 7 7 7 4 4 4 4 6 6 6 6 8 8 8 8 8 8 6 6 6 6 9 9 9 9 5 5 5 5 10 10 10 6 9 6 9 4 11 4 11 13 14 15 13 14 15 5 10 5 10 3 12 3 12 16 17 18 16 17 18 2 12 2 12 19 20 19 20 1 11 1 11 21 22 21 0.0019 -179.9973 -179.9984 0.0024 -0.0001 -180.0004 180.0001 -0.0001 -59.7626 179.9988 59.7618 120.2371 -0.0015 -120.2385 0.0033 -179.9958 -179.997 0.0039 -0.0016 -180.0022 179.9987 -0.0019 -59.7647 179.998 59.7615 120.2349 -0.0024 -120.2388 -0.001 179.9995 179.9983 -0.0012 -0.0015 -180.0021 179.9993 -0.0013 -0.0025 179.9977 179.9966 -0.0031 0.0008 180.0005 180.0017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:9,7,8,10,6,5,3,1,2,4/E:(1,4)(2,3)(5,6)(7,10)(8,9)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s1;s2;s1s4;s2s3;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.910563 0.000000 1.476612 2.461729 0.000000 2.461635 1.476720 2.830100 0.000000 1.349152 2.545161 2.431350 1.468101 0.000000 2.545079 1.349097 1.468192 2.431310 2.850293 0.000000 1.502860 4.413020 2.588817 3.847026 2.479562 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19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.17438 0.81386 0.75711 0.38007 0.92698 0.90294 0.76180 -0.08224 -0.19238 0.20688 1.17438 0.81386 0.75712 0.38002 0.92699 0.90291 0.76180 -0.08233 -0.19221 0.20687 1.17439 0.81388 0.76348 0.36825 0.93263 0.91431 0.76113 -0.15266 -0.29154 0.19397 1.17439 0.81388 0.76347 0.36838 0.93263 0.91428 0.76108 -0.15263 -0.29158 0.19400 1.17436 0.81387 0.75192 0.56550 0.91972 0.93814 0.77027 0.22761 0.22246 0.26050 1.17436 0.81387 0.75192 0.56544 0.91971 0.93818 0.77028 0.22753 0.22252 0.26050 1.17415 0.81428 0.72386 0.72750 0.89733 0.92369 0.93101 0.17408 0.24807 0.22254 1.17415 0.81428 0.72385 0.72750 0.89732 0.92364 0.93104 0.17403 0.24810 0.22253 1.17434 0.81411 0.74672 0.67082 0.94840 0.94349 0.75074 0.20069 0.23399 0.30195 1.17434 0.81411 0.74674 0.67074 0.94842 0.94351 0.75072 0.20073 0.23397 0.30200 0.52064 0.24026 0.52068 0.24017 0.51192 0.25591 0.51478 0.25017 0.51187 0.25602 0.51190 0.25596 0.51470 0.25034 0.51192 0.25587 0.51947 0.25240 0.51838 0.25489 0.51952 0.25230 0.51841 0.25481 -0.0001 0.0000 -0.0011 0.0011 -54.6173 -55.0351 -65.2590 2.0320 0.0013 0.0008 3.6865 3.2687 -6.9552 2.0320 0.0013 0.0008 -0.0018 0.0005 0.0033 0.0020 -0.0005 -0.0017 -0.0007 -0.0011 -0.0031 -0.0018 -1303.8968 -651.1118 -85.6209 -12.2907 -0.0124 -14.9986 -0.0052 -0.0025 -0.0033 -342.4818 -246.8826 -150.5278 0.0020 0.0033 5.5617 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:9,7,8,10,6,5,3,1,2,4/E:(1,4)(2,3)(5,6)(7,10)(8,9)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s1;s2;s1s4;s2s3;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.918042 0.000000 1.480887 2.510209 0.000000 2.510208 1.480904 2.910915 0.000000 1.375261 2.519217 2.460974 1.469893 0.000000 2.519205 1.375253 1.469896 2.460975 2.821444 0.000000 1.515751 4.433658 2.591471 3.901061 2.521238 3.914197 0.000000 4.433655 1.515749 3.901074 2.591466 3.914193 2.521251 5.949340 0.000000 2.511144 3.744739 1.379849 4.290012 3.735820 2.468887 2.982030 4.987627 0.000000 3.744742 2.511161 4.290014 1.379851 2.468885 3.735822 4.987611 2.982017 5.669477 0.000000 2.142032 3.499895 3.464837 2.193539 1.097972 3.918512 2.726909 4.779248 4.644459 2.660915 0.000000 3.499878 2.142031 2.193534 3.464847 3.918514 1.097975 4.779248 2.726945 2.660903 4.644473 5.015979 0.000000 2.178488 4.940709 2.901967 4.551273 3.255984 4.275245 1.106789 6.432062 2.968678 5.670714 3.499459 5.023204 0.000000 2.171406 4.948012 3.516281 4.100333 2.630507 4.690521 1.103609 6.435808 4.068892 4.945286 2.366318 5.649846 1.786894 0.000000 2.178494 4.940697 2.901967 4.551285 3.255996 4.275232 1.106792 6.432034 2.968700 5.670752 3.499477 5.023188 1.780762 1.786880 0.000000 4.940733 2.178508 4.551299 2.901995 4.275276 3.255999 6.432083 1.106789 5.670740 2.968696 5.023249 3.499477 6.828418 6.829849 7.056776 0.000000 4.948031 2.171411 4.100373 3.516290 4.690537 2.630543 6.435838 1.103613 4.945331 4.068887 5.649863 2.366381 6.829856 7.062641 6.829809 1.786871 0.000000 4.940640 2.178457 4.551251 2.901912 4.275168 3.255976 6.431976 1.106786 5.670721 2.968652 5.023124 3.499502 7.056702 6.829719 6.828292 1.780777 1.786884 0.000000 2.788817 4.673979 2.174553 4.987400 4.148816 3.483351 2.657020 6.000320 1.094248 6.343520 4.883492 3.754670 2.449654 3.749464 2.449690 6.653140 6.020668 6.653105 0.000000 3.509418 4.076528 2.160719 4.923891 4.620794 2.702819 4.078006 5.073858 1.096209 6.288602 5.601049 2.425874 4.004808 5.164690 4.004837 5.791099 4.789926 5.791122 1.860474 0.000000 4.673982 2.788832 4.987404 2.174556 3.483350 4.148820 6.000307 2.657005 6.343522 1.094249 3.754682 4.883511 6.653106 6.020624 6.653148 2.449645 3.749449 2.449678 7.122662 6.825066 0.000000 4.076514 3.509428 4.923874 2.160708 2.702797 4.620784 5.073816 4.077994 6.288583 1.096210 2.425865 5.601052 5.791061 4.789853 5.791110 4.004842 5.164685 4.004780 6.825042 7.025182 1.860486 0.000000 2.1949072 1.0838062 0.7322646 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= 122 122 122 122 122 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 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= 3570 NPrTT= 18012 LenC2= 3457 LenP2D= 12369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.36D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -387.457858448703 -387.539586934569 -0.081728485865 -387.671410952944 -0.131824018376 -387.672426855441 -0.001015902496 -387.673537914419 -0.001111058978 -387.673612380340 -0.000074465921 -387.673613872954 -0.000001492614 -387.673615562689 -0.000001689735 -387.673707034619 -0.000091471930 -387.673707088572 -0.000000053953 -387.673706990883 0.000000097689 -387.673707150932 -0.000000160048 -387.673707166501 -0.000000015570 -387.673707166552 -0.000000000050 -387.673707166562 -0.000000000011 -387.673707166566 -0.000000000003 -387.673707167 16 3.860849776802e+02 -1.873320458149e+03 6.124554956571e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31105305. IVT= 66458 IEndB= 66458 NGot= 2818572288 MDV= 2788470706 LenX= 2788470706 LenY= 2788454889 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.97197938e-05 -4.88050945e-06 -4.45401252e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.011084318 -0.008030513 0.000006405 -0.011107519 0.008201483 -0.000079783 -0.016019963 0.006691630 0.000019717 0.015873591 -0.006637985 -0.000024518 -0.016822514 -0.004055351 0.000035021 0.016885129 0.004063180 -0.000006142 0.000258510 -0.000171530 -0.000083662 -0.000190897 -0.000018435 0.000083727 0.026768503 -0.015836515 -0.000002367 -0.026603096 0.015701961 0.000010177 -0.001660955 0.006449225 -0.000003364 0.001662600 -0.006522827 0.000002762 0.006387015 -0.003103199 0.004106960 -0.002635985 0.004771909 0.000005576 0.006344669 -0.003087912 -0.004036982 -0.006386437 0.003088351 0.004074483 0.002611724 -0.004658135 0.000007496 -0.006374156 0.003122454 -0.004112732 0.006664597 0.002448122 -0.000003463 -0.001126700 -0.006088751 0.000002593 -0.006751918 -0.002473896 0.000002345 0.001139484 0.006146734 -0.000004247 0.026768503 0.007875283 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -387.680157402710 -387.680211391357 -0.000053988647 -387.680201780957 0.000009610400 -387.680214084181 -0.000012303224 -387.680303949702 -0.000089865521 -387.680304035655 -0.000000085954 -387.680304001127 0.000000034528 -387.680304048170 -0.000000047044 -387.680304093899 -0.000000045728 -387.680304094421 -0.000000000523 -387.680304094437 -0.000000000015 -387.680304094441 -0.000000000005 -387.680304094 12 3.855417091851e+02 -1.861974220526e+03 6.070930766306e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31104357. IVT= 66458 IEndB= 66458 NGot= 2818572288 MDV= 2788470706 LenX= 2788470706 LenY= 2788454889 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= 7750 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 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 -9.916562 -9.916542 -9.914036 -9.914020 -9.900052 -9.900034 -9.892893 -9.892886 -9.890649 -9.890646 -0.780980 -0.724122 -0.700872 -0.658510 -0.633818 -0.599948 -0.551454 -0.531627 -0.486945 -0.442323 -0.424386 -0.404001 -0.376389 -0.369868 -0.367406 -0.363677 -0.352824 -0.352295 -0.339546 -0.317739 -0.309642 -0.306508 -0.279722 -0.264451 -0.216671 -0.175505 -0.089172 -0.021932 0.014394 0.086728 0.100884 0.106551 0.112671 0.119428 0.120756 0.127925 0.153396 0.153563 0.168303 0.171234 0.172829 0.174106 0.175273 0.181421 0.208529 0.221968 0.235385 0.245663 0.253296 0.259126 0.284623 0.285589 0.304639 0.305718 0.317041 0.333423 0.353830 0.360143 0.372429 0.379483 0.381250 0.406718 0.410574 0.412484 0.418640 0.420771 0.426998 0.455383 0.478825 0.483077 0.495820 0.512676 0.515823 0.552692 0.577827 0.610117 0.614200 0.644435 0.698863 0.750565 0.772519 0.785226 0.860080 0.887481 0.910246 0.938671 0.944394 1.018498 1.022824 1.063158 1.067384 1.074842 1.076213 1.099033 1.134202 1.153213 1.167201 1.205652 1.222219 1.233155 1.317933 1.338277 1.382389 1.401051 22.299682 22.511359 22.593748 22.605474 22.631635 22.640199 22.687365 22.697501 22.766501 22.790656 15.954261 15.956416 15.954317 15.956108 15.952636 15.954633 15.954893 15.955663 15.955723 15.955995 1.478732 1.513261 1.558537 1.495427 1.405027 1.547412 1.518332 1.283958 1.469912 1.088887 1.143907 1.355229 0.899413 1.067904 0.932428 1.272677 1.375640 1.139969 1.111057 1.253135 1.002010 1.465574 1.430438 1.063245 1.189007 1.159093 1.302598 1.410290 1.460229 1.070418 1.153866 1.608731 1.096306 0.966175 1.232540 1.068527 1.128194 0.895698 1.285779 0.916942 0.879916 1.137201 0.955933 1.351376 1.331532 0.961971 1.241756 1.312687 1.393025 1.248157 1.042357 1.384363 1.635032 1.378614 1.640136 1.429860 1.490649 1.708141 2.301452 1.909955 2.042105 1.809664 1.797042 1.358286 2.144510 2.604732 1.574277 1.491177 2.357252 1.945580 1.921587 2.450342 1.490035 1.525857 2.752761 2.658388 1.956031 2.561650 2.196973 2.875874 1.968695 2.226549 2.541262 3.155245 3.055592 3.014630 2.965670 3.006906 2.972489 2.531125 2.909907 2.528657 2.892582 2.823350 2.708822 2.790758 2.659336 2.615733 2.685245 2.817010 2.568765 2.608302 2.881217 2.874032 57.410681 57.408202 57.395447 57.404803 57.394851 57.391141 57.410350 57.388280 57.406676 57.382791 3.855417091851D+02 PT255.100S 2017-07-19T06:26:35.000+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 C C C C C C C C C C H H H H H H H H H H H H 0.350601 0.350587 0.522162 0.522096 -0.644353 -0.644322 -0.836503 -0.836445 -0.785254 -0.785286 0.239100 0.239151 0.232171 0.235056 0.232110 0.232137 0.234961 0.232212 0.228136 0.226732 0.228175 0.226778 0.00000 -9.90003 -9.89289 -9.89289 -9.89065 -9.89065 -0.78098 -0.72412 -0.70087 -0.65851 -0.63382 -0.59995 -0.55145 -0.53163 -0.48694 -0.44232 -0.42439 -0.40400 -0.37639 -0.36987 -0.36741 -0.36368 -0.35282 -0.35229 -0.33955 -0.31774 -0.30964 -0.30651 -0.27972 -0.26445 -0.21667 -0.17551 -0.08917 -0.02193 0.01439 0.08673 0.10088 0.10655 0.11267 0.11943 0.12076 0.12792 0.15340 0.15356 0.16830 0.17123 0.17283 0.17411 0.17527 0.18142 0.20853 0.22197 0.23539 0.24566 0.25330 0.25913 0.28462 0.28559 0.30464 0.30572 0.31704 0.33342 0.35383 0.36014 0.37243 0.37948 0.38125 0.40672 0.41057 0.41248 0.41864 0.42077 0.42700 0.45538 0.47883 0.48308 0.49582 0.51268 0.51582 0.55269 0.57783 0.61012 0.61420 0.64444 0.69886 0.75057 0.77252 0.78523 0.86008 0.88748 0.91025 0.93867 0.94439 1.01850 1.02282 1.06316 1.06738 1.07484 1.07621 1.09903 1.13420 1.15321 1.16720 1.20565 1.22222 1.23316 1.31793 1.33828 1.38239 1.40105 22.29968 22.51136 22.59375 22.60547 22.63164 22.64020 22.68736 22.69750 22.76650 22.79066 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 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 -9.91656 -9.91654 -9.91404 -9.91402 -9.90005 -9.90003 -9.89289 -9.89289 -9.89065 -9.89065 -0.78098 -0.72412 -0.70087 -0.65851 -0.63382 -0.59995 -0.55145 -0.53163 -0.48694 -0.44232 -0.42439 -0.40400 -0.37639 -0.36987 -0.36741 -0.36368 -0.35282 -0.35229 -0.33955 -0.31774 -0.30964 -0.30651 -0.27972 -0.26445 -0.21667 -0.17551 -0.08917 -0.02193 0.01439 0.08673 0.10088 0.10655 0.11267 0.11943 0.12076 0.12792 0.15340 0.15356 0.16830 0.17123 0.17283 0.17411 0.17527 0.18142 0.20853 0.22197 0.23539 0.24566 0.25330 0.25913 0.28462 0.28559 0.30464 0.30572 0.31704 0.33342 0.35383 0.36014 0.37243 0.37948 0.38125 0.40672 0.41057 0.41248 0.41864 0.42077 0.42700 0.45538 0.47883 0.48308 0.49582 0.51268 0.51582 0.55269 0.57783 0.61012 0.61420 0.64444 0.69886 0.75057 0.77252 0.78523 0.86008 0.88748 0.91025 0.93867 0.94439 1.01850 1.02282 1.06316 1.06738 1.07484 1.07621 1.09903 1.13420 1.15321 1.16720 1.20565 1.22222 1.23316 1.31793 1.33828 1.38239 1.40105 22.29968 22.51136 22.59375 22.60547 22.63164 22.64020 22.68736 22.69750 22.76650 22.79066 -0.01326 0.01235 -0.41973 0.42883 -0.00697 -0.00634 0.00016 0.00026 -0.00114 -0.00106 -0.05802 -0.05770 -0.04052 -0.03400 0.01054 0.02287 0.03839 0.03114 -0.04182 -0.00242 -0.01490 0.03756 0.00000 -0.01508 0.00000 0.00013 -0.00623 0.01177 -0.00123 0.00417 0.00000 0.00242 0.00457 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00072 0.02291 0.00000 -0.02104 -0.00135 -0.01108 -0.01426 -0.03307 -0.03617 0.03010 0.00785 0.00001 0.00458 0.00000 -0.00488 0.00603 0.00805 0.03144 0.00000 -0.00001 0.02060 -0.00066 -0.01981 0.01208 0.00001 0.00000 0.01673 0.00000 -0.00169 0.05224 0.00566 -0.03646 -0.03218 0.01874 0.00003 -0.02937 -0.03837 0.00000 0.00000 0.02296 -0.00022 0.02081 -0.00779 0.00000 0.00000 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0.60765 -0.00015 -0.05741 0.08370 0.87412 0.46269 0.00002 -0.00002 -0.00173 -1.35879 0.10531 0.08141 0.00006 0.00004 0.57680 -0.00007 -0.22679 0.09647 0.45672 1.08555 -0.56901 0.93289 0.00055 -0.38615 0.19630 -0.00002 0.00026 -0.36484 0.69819 -2.25534 1.24894 0.00045 0.00004 0.50266 -0.69377 1.68505 1.09517 0.39676 -0.44558 0.79293 0.99321 0.12457 -0.07353 -0.60276 1.09662 0.87268 -0.22829 0.12715 -0.00024 0.63462 -0.00023 0.36564 0.36180 -0.49499 0.71802 0.10513 0.91824 2.34916 2.45075 -0.93851 -0.52926 -2.12314 0.30843 -0.03561 -0.00148 -0.08521 -0.11102 0.05568 0.00359 0.04493 0.01276 0.16953 0.02472 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 20 H 1S 2S 21 H 1S 2S 22 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.17442 0.81389 0.75586 0.40924 0.91616 0.89742 0.75637 -0.07784 -0.19004 0.21122 1.17442 0.81389 0.75586 0.40924 0.91616 0.89742 0.75638 -0.07785 -0.19003 0.21122 1.17443 0.81393 0.76197 0.39924 0.92229 0.90837 0.75616 -0.15600 -0.29716 0.20084 1.17443 0.81393 0.76197 0.39924 0.92229 0.90837 0.75616 -0.15600 -0.29716 0.20084 1.17439 0.81391 0.75068 0.57792 0.91149 0.93186 0.76627 0.21525 0.22094 0.26546 1.17439 0.81391 0.75068 0.57792 0.91149 0.93186 0.76627 0.21524 0.22094 0.26546 1.17419 0.81430 0.72207 0.73984 0.88933 0.91924 0.92378 0.17509 0.24906 0.22318 1.17419 0.81430 0.72207 0.73984 0.88932 0.91924 0.92379 0.17509 0.24906 0.22318 1.17439 0.81416 0.74701 0.67591 0.93603 0.93430 0.74308 0.19769 0.22956 0.30812 1.17439 0.81416 0.74701 0.67591 0.93604 0.93430 0.74308 0.19769 0.22956 0.30812 0.51609 0.25558 0.51609 0.25558 0.50746 0.26260 0.51154 0.25709 0.50746 0.26260 0.50746 0.26260 0.51154 0.25709 0.50746 0.26260 0.51443 0.26040 0.51334 0.26214 0.51443 0.26039 0.51334 0.26214 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 C C C C C C C C C C H H H H H H H H H H H H 0.333298 0.333295 0.515933 0.515936 -0.628155 -0.628148 -0.830087 -0.830087 -0.760264 -0.760264 0.228324 0.228323 0.229940 0.231373 0.229939 0.229940 0.231372 0.229941 0.225169 0.224526 0.225171 0.224525 0.00000 1.16585387e-06 -5.48782527e-06 -4.80182905e-08 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -53.9989 -55.2676 -65.8747 1.6263 0.0005 0.0003 4.3815 3.1128 -7.4943 1.6263 0.0005 0.0003 0.0010 -0.0081 0.0333 0.0006 -0.0031 0.0102 0.0002 -0.0033 0.0100 -0.0010 -1337.1789 -656.2232 -87.1562 -4.7832 -0.0289 -8.1934 -0.0098 -0.0295 -0.0130 -352.1698 -257.5595 -152.9047 -0.0055 -0.0101 9.4916 0 -387.6803041 6.923E-9 3.161E-4 3.2575375,2.3142812,-5.5718186,1.2091085,0.0003702,0.0002072 C01 [X(C10H12)] 0.0000012 -0.0000055 0. @ 0.000414975 -0.000182066 -0.000001357 -0.000418619 0.000198104 0.000004171 -0.000567757 -0.000201114 0.000001296 0.000564709 0.000194310 0.000000050 -0.000742195 -0.000546773 -0.000000647 0.000748051 0.000538878 0.000000509 -0.000358152 0.000586144 -0.000002151 0.000361991 -0.000593669 -0.000000628 0.000758053 -0.000280077 -0.000000071 -0.000754612 0.000279020 -0.000000820 0.000274636 -0.000029955 0.000000351 -0.000275606 0.000031452 -0.000000969 0.000165405 -0.000142329 -0.000056848 -0.000058105 -0.000330951 0.000001341 0.000164250 -0.000143678 0.000058162 -0.000164958 0.000146264 -0.000057962 0.000059218 0.000332352 -0.000000928 -0.000169308 0.000143230 0.000057227 -0.000259718 0.000369674 0.000000363 -0.000439736 0.000245781 -0.000000928 0.000259900 -0.000368633 -0.000000711 0.000437578 -0.000245962 0.000000552 120.107 AuxInfo=1/0/N:9,7,8,10,6,5,3,1,2,4/E:(1,4)(2,3)(5,6)(7,10)(8,9)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s1;s2;s1s4;s2s3;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000143960 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.107 0 1 AuxInfo=1/0/N:9,7,8,10,6,5,3,1,2,4/E:(1,4)(2,3)(5,6)(7,10)(8,9)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s1;s2;s1s4;s2s3;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2698.inp" -scrdir="/scratch/" chk=000143960-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 000143960 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000755 0.000314 0.008056 0.002185 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.171063e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 481.6591135426 124 288 124 36 36 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 0 120.107 AuxInfo=1/0/N:9,7,8,10,6,5,3,1,2,4/E:(1,4)(2,3)(5,6)(7,10)(8,9)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s1;s2;s1s4;s2s3;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.918042 0.000000 1.480887 2.510209 0.000000 2.510208 1.480904 2.910915 0.000000 1.375261 2.519217 2.460974 1.469893 0.000000 2.519205 1.375253 1.469896 2.460976 2.821444 0.000000 1.515751 4.433658 2.591471 3.901061 2.521237 3.914197 0.000000 4.433655 1.515749 3.901075 2.591466 3.914193 2.521252 5.949340 0.000000 2.511145 3.744739 1.379849 4.290013 3.735820 2.468886 2.982031 4.987627 0.000000 3.744743 2.511161 4.290014 1.379851 2.468886 3.735823 4.987611 2.982017 5.669477 0.000000 2.142032 3.499894 3.464837 2.193539 1.097972 3.918512 2.726908 4.779248 4.644459 2.660915 0.000000 3.499878 2.142032 2.193535 3.464848 3.918515 1.097975 4.779249 2.726946 2.660903 4.644473 5.015979 0.000000 2.178488 4.940710 2.901967 4.551273 3.255983 4.275245 1.106790 6.432062 2.968679 5.670714 3.499459 5.023205 0.000000 2.171405 4.948012 3.516280 4.100333 2.630506 4.690520 1.103608 6.435807 4.068892 4.945285 2.366318 5.649846 1.786893 0.000000 2.178494 4.940697 2.901967 4.551286 3.255996 4.275232 1.106792 6.432035 2.968701 5.670752 3.499478 5.023189 1.780761 1.786880 0.000000 4.940733 2.178508 4.551300 2.901996 4.275276 3.256000 6.432083 1.106789 5.670740 2.968696 5.023249 3.499477 6.828418 6.829849 7.056776 0.000000 4.948031 2.171411 4.100374 3.516290 4.690537 2.630543 6.435838 1.103613 4.945330 4.068886 5.649863 2.366381 6.829856 7.062640 6.829809 1.786872 0.000000 4.940639 2.178457 4.551251 2.901912 4.275168 3.255976 6.431976 1.106785 5.670721 2.968651 5.023124 3.499502 7.056702 6.829718 6.828291 1.780778 1.786885 0.000000 2.788817 4.673979 2.174552 4.987401 4.148816 3.483351 2.657020 6.000320 1.094249 6.343520 4.883492 3.754670 2.449655 3.749464 2.449690 6.653140 6.020668 6.653105 0.000000 3.509418 4.076528 2.160719 4.923891 4.620794 2.702819 4.078006 5.073859 1.096209 6.288602 5.601049 2.425874 4.004808 5.164689 4.004836 5.791100 4.789926 5.791122 1.860474 0.000000 4.673982 2.788831 4.987404 2.174555 3.483351 4.148821 6.000306 2.657004 6.343522 1.094249 3.754682 4.883511 6.653106 6.020624 6.653149 2.449644 3.749449 2.449678 7.122662 6.825066 0.000000 4.076515 3.509428 4.923875 2.160708 2.702798 4.620785 5.073816 4.077994 6.288584 1.096210 2.425865 5.601052 5.791061 4.789853 5.791111 4.004842 5.164685 4.004780 6.825042 7.025182 1.860486 0.000000 C10H12 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 0 120.107 AuxInfo=1/0/N:9,7,8,10,6,5,3,1,2,4/E:(1,4)(2,3)(5,6)(7,10)(8,9)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s1;s2;s1s4;s2s3;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.1949069 1.0838062 0.7322646 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= 3570 NPrTT= 18012 LenC2= 3457 LenP2D= 12369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.36D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -387.482112603562 -387.557272360771 -0.075159757209 -387.678194708166 -0.120922347395 -387.678503820338 -0.000309112172 -387.680107183547 -0.001603363209 -387.680181219942 -0.000074036395 -387.680183999981 -0.000002780039 -387.680185340765 -0.000001340784 -387.680308833644 -0.000123492879 -387.680308649110 0.000000184535 -387.680308764569 -0.000000115459 -387.680309050366 -0.000000285797 -387.680309051805 -0.000000001439 -387.680309051832 -0.000000000027 -387.680309051857 -0.000000000025 -387.680309051856 0.000000000001 -387.680309052 16 3.855416979558e+02 -1.861974173649e+03 6.070930530989e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31104317. IVT= 66418 IEndB= 66418 NGot= 939524096 MDV= 909422554 LenX= 909422554 LenY= 909406737 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= 7750 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31103736. 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= 7750 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= 4.59D-15 1.45D-09 XBig12= 1.20D+03 3.28D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.59D-15 1.45D-09 XBig12= 2.32D+02 2.96D+00. 66 vectors produced by pass 2 Test12= 4.59D-15 1.45D-09 XBig12= 1.65D+00 2.64D-01. 66 vectors produced by pass 3 Test12= 4.59D-15 1.45D-09 XBig12= 2.96D-04 2.78D-03. 35 vectors produced by pass 4 Test12= 4.59D-15 1.45D-09 XBig12= 3.59D-08 3.20D-05. 5 vectors produced by pass 5 Test12= 4.59D-15 1.45D-09 XBig12= 9.64D-13 1.61D-07. 1 vectors produced by pass 6 Test12= 4.59D-15 1.45D-09 XBig12= 9.33D-16 4.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 305 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.903 44.602 132.105 0.004 -0.001 54.061 534.631 265.923 347.298 0.010 0.003 82.388 (Enter /mnt/data/applications/G09/g09/l716.exe) PT643.200S 2017-07-19T06:29:24.000+02:00 -9.91656 -9.91654 -9.91404 -9.91402 -9.90005 -9.90003 -9.89289 -9.89289 -9.89065 -9.89065 -0.78098 -0.72412 -0.70087 -0.65851 -0.63382 -0.59995 -0.55145 -0.53163 -0.48694 -0.44233 -0.42438 -0.40400 -0.37639 -0.36987 -0.36741 -0.36368 -0.35282 -0.35229 -0.33955 -0.31774 -0.30964 -0.30651 -0.27972 -0.26445 -0.21667 -0.17551 -0.08917 -0.02193 0.01439 0.08673 0.10088 0.10655 0.11267 0.11943 0.12076 0.12792 0.15339 0.15356 0.16830 0.17123 0.17283 0.17411 0.17527 0.18142 0.20853 0.22197 0.23539 0.24566 0.25329 0.25913 0.28463 0.28559 0.30463 0.30571 0.31704 0.33342 0.35381 0.36015 0.37243 0.37948 0.38125 0.40674 0.41057 0.41250 0.41865 0.42077 0.42700 0.45539 0.47882 0.48308 0.49582 0.51268 0.51584 0.55269 0.57782 0.61011 0.61421 0.64444 0.69886 0.75057 0.77250 0.78522 0.86008 0.88748 0.91025 0.93867 0.94439 1.01850 1.02281 1.06316 1.06739 1.07484 1.07622 1.09904 1.13420 1.15322 1.16719 1.20565 1.22222 1.23316 1.31793 1.33828 1.38239 1.40105 22.29968 22.51136 22.59375 22.60547 22.63164 22.64020 22.68736 22.69750 22.76650 22.79066 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 C C C C C C C C C C H H H H H H H H H H H H 0.333316 0.333312 0.515905 0.515908 -0.628153 -0.628146 -0.830110 -0.830108 -0.760275 -0.760274 0.228328 0.228327 0.229950 0.231377 0.229950 0.229950 0.231376 0.229952 0.225181 0.224527 0.225184 0.224526 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C 0.333316 0.333312 0.515905 0.515908 -0.399826 -0.399820 -0.138833 -0.138830 -0.310567 -0.310565 0.00000 -1.41967023e-06 -5.38470241e-06 1.14353642e-07 1.81903491e+02 4.46022274e+01 1.32104602e+02 3.72752070e-03 -6.23148318e-04 5.40609461e+01 -7.2770 -0.0007 -0.0005 -0.0004 11.4988 14.5118 85.5250 156.2196 197.7330 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 85.5250 156.2196 197.7234 214.5147 226.8658 293.6897 312.1581 341.3139 358.4628 409.4681 413.2562 500.0065 519.7239 609.8811 655.0695 678.6504 687.4430 696.2136 762.2730 807.7282 889.4553 893.2154 929.6431 933.4109 952.2287 976.5294 1027.3161 1028.0115 1049.2337 1049.5494 1125.2275 1183.6330 1276.0114 1277.3807 1373.5243 1392.5555 1396.3367 1411.9169 1432.1700 1438.6882 1465.6825 1465.7679 1476.4427 1484.9170 1563.9014 1602.7397 1608.4257 1659.7520 2971.6675 2971.7344 3048.7868 3048.8345 3081.7712 3081.8379 3104.0937 3104.5477 3110.7483 3113.8511 3206.2832 3206.5315 3.1842 2.3592 1.3065 1.1460 1.8974 2.5546 2.5805 2.5927 3.3310 2.2524 4.9079 3.4899 3.1402 2.2638 1.0533 3.9085 1.2806 5.9162 2.8651 2.6212 1.2956 1.3093 1.5137 1.5628 1.7374 1.3723 1.4903 1.6400 1.5889 1.5435 3.6509 2.4818 2.0386 1.2867 2.1747 1.2643 1.4196 1.5119 3.9766 1.2792 1.0467 1.0464 1.1360 1.1159 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