Gaussian 09 GINC-KIMIK2121 CBGUSER 000005128 EM64L-G09RevD.01 14-Apr-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 210.9793699999999 0 1 AuxInfo=1/0/N:5,7,8,4,6,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15IC3C3C3CC3C3C3HHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s4;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18840.inp" -scrdir="/scratch/" chk=000005128.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 000005128 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 127 12 12 12 12 12 12 12 1 1 1 1 1 1 1 126.9004000 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 5 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 4 4 5 5 5 6 6 7 7 8 3 3 4 5 6 7 9 10 11 12 8 13 8 14 15 2.0922 1.3948 1.3949 1.4952 1.3948 1.3949 1.0868 1.0948 1.0949 1.0962 1.3949 1.0871 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 1 1 2 2 2 7 2 2 2 10 10 11 3 3 8 4 4 8 6 6 7 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 4 5 5 2 6 6 7 9 9 10 11 12 11 12 12 8 13 13 8 14 14 7 15 15 120.001 122.3658 117.6332 121.9632 118.0384 119.9984 120.0034 121.138 118.8586 110.8803 110.8825 111.7195 109.9593 106.6122 106.6155 120.0006 121.3852 118.6141 119.9916 120.0144 119.994 120.005 120.0148 119.9802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 3 3 5 5 3 3 3 4 4 4 1 1 2 2 2 2 9 9 3 3 13 13 4 4 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 1 6 1 6 7 9 7 9 10 11 12 10 11 12 8 13 8 13 8 14 8 14 7 15 7 15 6 15 6 15 -179.9808 0.0142 0.0097 -179.9953 -0.0047 179.9941 -179.9957 0.0031 -61.2448 61.2054 179.9831 118.7459 -118.8039 -0.0262 179.981 -0.0108 -0.0142 179.994 -0.0047 179.9973 179.9964 -0.0015 0.0047 -179.9892 179.9968 0.0029 0.0047 179.9987 -179.9973 -0.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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 15 15 15 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= 1891 NPrTT= 9354 LenC2= 1877 LenP2D= 7149. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 95 RedAO= T EigKep= 8.60D-04 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00829 0.01600 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.06911 0.07224 0.12942 0.15757 0.16000 0.16000 0.16000 0.16000 0.16029 0.16661 0.20818 0.22060 0.22841 0.24994 0.25229 0.33054 0.34204 0.34255 0.34403 0.35116 0.35261 0.35274 0.35439 0.42247 0.42936 0.45838 0.46482 0.46914 0.48943 RFO step: Lambda=-1.75100459D-05 EMin= 8.29445231D-03 1 2 3 0.00155872 0.00000439 0.00000000 0.00000514 0.00000444 0.00000444 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 4.08653 2.68609 2.68678 2.86703 2.67072 2.67016 2.07161 2.09019 2.09018 2.08620 2.67105 2.06839 2.67051 2.07054 2.06996 2.04062 2.14525 2.09731 2.10207 2.05051 2.13061 2.12727 2.06618 2.08974 1.94334 1.94335 1.93566 1.86399 1.88732 1.88733 2.08718 2.10130 2.09471 2.09069 2.09376 2.09874 2.09000 2.08606 2.10712 -3.14155 0.00001 0.00004 -3.14159 0.00000 -3.14158 -3.14159 0.00001 -1.03939 1.03877 3.14129 2.10219 -2.10283 -0.00031 3.14155 -0.00006 -0.00001 3.14156 -0.00001 3.14158 3.14157 -0.00002 0.00000 3.14159 -3.14158 0.00001 0.00001 -3.14157 -3.14158 0.00002 0.00065 -0.00053 0.00011 -0.00101 -0.00092 -0.00099 0.00004 -0.00012 -0.00012 -0.00054 -0.00007 -0.00040 -0.00081 -0.00022 -0.00014 -0.00088 0.00077 0.00011 -0.00050 -0.00033 0.00083 0.00033 -0.00032 -0.00001 -0.00001 -0.00001 -0.00009 -0.00016 0.00014 0.00014 -0.00037 -0.00008 0.00045 0.00018 -0.00016 -0.00001 -0.00008 0.00006 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00011 0.00000 0.00011 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00052 -0.00035 -0.00029 -0.00258 -0.00183 -0.00127 0.00085 0.00040 0.00039 0.00016 -0.00008 0.00002 0.00019 -0.00004 0.00015 -0.00317 0.00135 0.00182 -0.00275 -0.00143 0.00417 0.00092 -0.00282 0.00190 -0.00144 -0.00144 -0.00105 -0.00240 0.00330 0.00330 -0.00244 -0.00089 0.00333 0.00047 -0.00118 0.00070 0.00004 -0.00105 0.00101 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00251 -0.00249 0.00001 0.00252 -0.00247 0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00649 -0.00068 0.00097 -0.00133 -0.00058 -0.00137 -0.00044 -0.00060 -0.00060 -0.00201 0.00021 -0.00135 -0.00212 -0.00059 -0.00049 -0.00215 0.00282 -0.00067 -0.00047 -0.00059 0.00106 0.00121 -0.00006 -0.00115 0.00088 0.00088 0.00080 -0.00091 -0.00090 -0.00090 0.00008 -0.00051 0.00043 0.00039 -0.00001 -0.00038 -0.00059 0.00126 -0.00066 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00007 0.00009 0.00008 0.00005 0.00006 0.00006 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00701 -0.00102 0.00068 -0.00391 -0.00241 -0.00264 0.00041 -0.00021 -0.00020 -0.00185 0.00012 -0.00133 -0.00193 -0.00064 -0.00034 -0.00532 0.00417 0.00114 -0.00322 -0.00202 0.00524 0.00214 -0.00288 0.00075 -0.00057 -0.00057 -0.00025 -0.00333 0.00240 0.00240 -0.00236 -0.00140 0.00376 0.00086 -0.00119 0.00032 -0.00056 0.00021 0.00035 -0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00258 -0.00238 0.00010 0.00256 -0.00240 0.00008 0.00002 0.00004 0.00001 0.00003 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 4.09354 2.68507 2.68747 2.86313 2.66831 2.66752 2.07202 2.08998 2.08998 2.08435 2.67118 2.06705 2.66858 2.06991 2.06963 2.03531 2.14943 2.09845 2.09885 2.04849 2.13584 2.12941 2.06329 2.09048 1.94277 1.94278 1.93540 1.86066 1.88972 1.88972 2.08482 2.09990 2.09847 2.09155 2.09257 2.09906 2.08944 2.08627 2.10747 -3.14157 0.00001 0.00000 3.14158 0.00000 3.14159 -3.14158 0.00002 -1.03682 1.03638 3.14138 2.10476 -2.10523 -0.00023 3.14157 -0.00002 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001014 0.000339 0.006468 0.001560 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.953334e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 2 3 4 4 5 5 5 6 6 7 7 8 3 3 4 5 6 7 9 10 11 12 8 13 8 14 15 2.1625 1.4214 1.4218 1.5172 1.4133 1.413 1.0962 1.1061 1.1061 1.104 1.4135 1.0945 1.4132 1.0957 1.0954 -DE/DX = 0.0007|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.001|-DE/DX = -0.0009|-DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 3 3 4 1 1 2 2 2 7 2 2 2 10 10 11 3 3 8 4 4 8 6 6 7 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 4 5 5 2 6 6 7 9 9 10 11 12 11 12 12 8 13 13 8 14 14 7 15 15 116.9191 122.914 120.1669 120.4397 117.4854 122.0748 121.8835 118.3834 119.7331 111.3452 111.3459 110.9049 106.7989 108.1355 108.1359 119.5866 120.3956 120.0178 119.7878 119.9635 120.2487 119.7481 119.5226 120.7293 -DE/DX = -0.0009|-DE/DX = 0.0008|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0008|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 4 4 5 5 3 3 5 5 3 3 3 4 4 4 1 1 2 2 2 2 9 9 3 3 13 13 4 4 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 1 6 1 6 7 9 7 9 10 11 12 10 11 12 8 13 8 13 8 14 8 14 7 15 7 15 6 15 6 -179.9977 0.0006 0.0022 180.0004 0.0001 180.0006 -179.9998 0.0008 -59.5529 59.517 179.9826 120.4469 -120.4832 -0.0176 179.9977 -0.0034 -0.0006 179.9983 -0.0007 179.9993 179.9987 -0.0012 -0.0001 179.9996 180.001 0.0007 0.0008 -179.999 -179.9993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.9793699999999 AuxInfo=1/0/N:5,7,8,4,6,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15IC3C3C3CC3C3C3HHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s4;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;; 0.000000 3.067992 0.000000 2.092195 1.394839 0.000000 4.374605 1.394870 2.415971 0.000000 3.342269 1.495200 2.532607 2.473042 0.000000 3.011044 2.415909 1.394834 2.789678 3.804299 0.000000 4.881330 2.416060 2.789836 1.394907 3.765020 2.416040 0.000000 4.334854 2.789668 2.415962 2.415909 4.284037 1.394870 1.394862 0.000000 5.234564 2.166688 3.408368 1.086786 2.679527 3.876310 2.142481 3.392980 0.000000 3.224247 2.145050 2.864073 3.194114 1.094849 4.172057 4.405238 4.796577 3.426517 0.000000 3.223854 2.145125 2.863883 3.194536 1.094912 4.171912 4.405612 4.796699 3.427125 1.793300 0.000000 4.438019 2.156451 3.440071 2.557067 1.096172 4.572308 3.951109 4.774336 2.291866 1.756847 1.756935 0.000000 3.084422 3.410244 2.169527 3.876584 4.698096 1.087135 3.391676 2.140087 4.963068 4.958572 4.958306 5.553055 0.000000 5.967298 3.400345 3.875902 2.154280 4.626800 3.400187 1.086066 2.154024 2.462738 5.289408 5.289909 4.614380 4.284623 0.000000 5.162615 3.875678 3.400209 3.399960 5.369954 2.154205 2.153831 1.086010 4.286528 5.863588 5.863734 5.836619 2.458796 2.480478 0.000000 2.7705577 0.7341574 0.5825365 -9.90784 -9.89061 -0.80251 -0.71687 -0.70487 -0.64073 -0.62187 -0.55531 -0.52933 -0.46234 -0.42956 -0.40671 -0.38823 -0.37710 -0.36882 -0.33974 -0.33156 -0.31289 -0.30231 -0.26721 -0.23480 -0.23030 -0.21203 -0.05287 -0.04551 -0.03828 0.03372 0.04529 0.05097 0.09529 0.11270 0.12097 0.13397 0.13866 0.14590 0.15779 0.17995 0.18293 0.22104 0.23158 0.25850 0.25990 0.26942 0.28513 0.28560 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93 94 95 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.03465 0.96498 0.76058 1.03357 1.05387 0.34961 0.77158 0.84918 0.01115 0.03634 0.03332 1.17436 0.81397 0.76153 0.33261 0.92563 0.90993 0.76893 -0.15813 -0.26555 0.17395 1.17444 0.81389 0.73940 0.72141 0.80523 0.93601 0.83092 0.06763 0.11617 0.29985 1.17437 0.81403 0.75556 0.51930 0.91605 0.94438 0.77111 0.06144 0.21804 0.24521 1.17415 0.81427 0.72428 0.72543 0.91791 0.90027 0.93616 0.20393 0.19831 0.23437 1.17438 0.81406 0.75918 0.48807 0.91469 0.94822 0.76532 -0.09093 0.17092 0.21682 1.17439 0.81413 0.75758 0.50252 0.94632 0.92355 0.75363 0.14543 -0.03556 0.24062 1.17438 0.81415 0.75722 0.50163 0.92681 0.93404 0.76612 0.06340 0.05712 0.24230 0.51984 0.23317 0.51045 0.23703 0.51043 0.23710 0.51566 0.25284 0.51783 0.23103 0.52026 0.24381 0.51928 0.24118 -1.3069 0.9068 0.0003 1.5907 -58.4124 -56.3645 -65.8281 1.5789 -0.0006 0.0006 1.7893 3.8372 -5.6264 1.5789 -0.0006 0.0006 -123.0422 45.2473 -0.0089 -43.7299 11.9915 0.0024 -36.7940 16.9398 -0.0027 -0.0013 -1261.6715 -634.6363 -96.6180 94.1895 -0.0144 124.3843 0.0124 -0.0158 0.0103 -320.2278 -255.6734 -135.7043 -0.0028 -0.0041 45.3318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.9793699999999 AuxInfo=1/0/N:5,7,8,4,6,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15IC3C3C3CC3C3C3HHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s4;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;; 0.000000 3.132319 0.000000 2.162499 1.421419 0.000000 4.449764 1.421784 2.423180 0.000000 3.393233 1.517169 2.581833 2.547790 0.000000 3.081364 2.480186 1.413283 2.816472 3.883899 0.000000 4.974095 2.477955 2.812451 1.412990 3.859480 2.444822 0.000000 4.424294 2.866081 2.442916 2.444907 4.382981 1.413459 1.413172 0.000000 5.301432 2.169117 3.416260 1.096247 2.727507 3.912718 2.175953 3.437175 0.000000 3.245918 2.178723 2.913231 3.285572 1.106081 4.250318 4.514504 4.902277 3.501281 0.000000 3.245428 2.178728 2.913013 3.285787 1.106075 4.250171 4.514671 4.902292 3.501622 1.775945 0.000000 4.496704 2.171595 3.485629 2.633011 1.103970 4.651778 4.045058 4.872822 2.345471 1.789504 1.789504 0.000000 3.121101 3.467705 2.181915 3.911007 4.762408 1.094543 3.437532 2.178030 5.007254 5.014074 5.013839 5.622491 0.000000 6.069758 3.464269 3.908099 2.177967 4.725459 3.440201 1.095683 2.181191 2.503923 5.407440 5.407683 4.713234 4.346547 0.000000 5.251479 3.961421 3.433617 3.443034 5.478358 2.173383 2.186062 1.095378 4.349287 5.977592 5.977604 5.947992 2.500797 2.524853 0.000000 2.6681034 0.7070425 0.5608995 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 95 95 95 95 95 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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= 1891 NPrTT= 9354 LenC2= 1876 LenP2D= 7113. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 95 RedAO= T EigKep= 9.57D-04 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 95 95 95 95 95 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -281.839723272851 -281.883405075838 -0.043681802988 -281.982446623938 -0.099041548099 -281.982479358296 -0.000032734359 -281.983761272627 -0.001281914331 -281.984129836693 -0.000368564066 -281.984137654580 -0.000007817887 -281.984138310056 -0.000000655476 -281.984138452370 -0.000000142313 -281.984138457958 -0.000000005588 -281.984138459239 -0.000000001282 -281.984138459253 -0.000000000014 -281.984138459255 -0.000000000002 -281.984138459 13 2.729541327194e+02 -1.273091207175e+03 4.062491527936e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11366256. IVT= 46985 IEndB= 46985 NGot= 2818572288 MDV= 2808126224 LenX= 2808126224 LenY= 2808116758 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= 4560 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.14170398e-01 3.56752773e-01 1.09938440e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 53 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.019422667 -0.005648766 -0.000001844 0.014634377 0.021950132 0.000009177 -0.008317594 -0.005456979 -0.000010622 -0.014213965 -0.001344846 -0.000003568 0.002593698 0.008211540 -0.000033502 -0.000561314 -0.015426184 0.000008959 -0.012522422 0.003577055 -0.000000887 -0.008987725 -0.005438076 0.000001841 0.002347699 0.006141747 -0.000001028 0.008275174 -0.001198839 0.002690951 0.008247409 -0.001194019 -0.002651719 -0.003943769 0.003701016 -0.000005069 0.003195308 -0.004486002 -0.000000004 -0.006445860 0.001762217 0.000001732 -0.003723680 -0.005149995 -0.000004416 0.021950132 0.007213908 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -281.989903623479 -281.989963815233 -0.000060191755 -281.989956013078 0.000007802155 -281.989967942988 -0.000011929910 -281.989968129907 -0.000000186919 -281.989968208013 -0.000000078106 -281.989968210661 -0.000000002647 -281.989968211163 -0.000000000502 -281.989968211202 -0.000000000039 -281.989968211206 -0.000000000004 -281.989968211 10 2.724817872465e+02 -1.262531986274e+03 4.012410319970e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11365528. IVT= 46985 IEndB= 46985 NGot= 2818572288 MDV= 2808126224 LenX= 2808126224 LenY= 2808116758 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= 4560 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -9.955258 -9.933408 -9.920611 -9.916703 -9.916025 -9.915576 -9.898567 -0.792864 -0.711542 -0.696471 -0.636923 -0.620549 -0.551605 -0.530034 -0.459156 -0.425446 -0.406903 -0.380980 -0.376961 -0.367116 -0.344625 -0.327063 -0.315536 -0.301614 -0.262544 -0.234450 -0.230030 -0.213048 -0.066110 -0.049613 -0.045354 0.033483 0.045958 0.049265 0.084580 0.108821 0.115850 0.130075 0.133191 0.138779 0.157921 0.173931 0.175391 0.217572 0.225014 0.252921 0.257008 0.261934 0.275685 0.285069 0.331020 0.340642 0.345415 0.361491 0.364539 0.366136 0.388773 0.397926 0.405544 0.415315 0.426173 0.444366 0.463324 0.488023 0.509067 0.553633 0.603570 0.607828 0.629224 0.673327 0.726001 0.759800 0.855448 0.885906 0.896287 0.928535 0.956168 0.996086 1.065272 1.075159 1.097267 1.131257 1.145827 1.213482 1.256613 1.290140 1.448260 13.101380 22.274708 22.518362 22.551426 22.621681 22.649935 22.654457 22.768339 15.957088 15.956456 15.955313 15.956162 15.955295 15.956139 15.955898 1.466110 1.495999 1.399341 1.120317 1.184756 1.412362 1.444344 1.001478 1.264997 1.314069 0.909191 1.232134 1.156719 1.117175 0.970264 1.394909 1.207445 0.813698 0.586504 1.153852 0.902878 1.267280 1.379000 1.420443 0.317174 0.203113 0.310734 1.654344 1.163480 1.056106 1.135963 1.228751 1.120780 1.050782 1.168146 0.846575 0.962427 1.038543 1.215321 1.506020 1.112234 1.218987 1.277910 1.127021 1.338316 2.181002 2.146802 1.384808 1.597378 1.708388 1.526778 2.303951 2.231225 1.476633 1.971036 1.725186 1.560866 2.387802 2.019254 2.553341 2.330215 2.176242 2.881666 2.144245 1.138278 2.189847 2.977084 2.831176 3.023401 2.893517 2.781375 2.517400 2.676914 2.542588 2.666419 2.371318 2.312394 2.646679 2.557971 2.843291 2.852684 57.400162 57.400934 57.404819 57.395662 57.385246 57.384255 57.380045 2.724817872465D+02 PT174.700S 2017-04-14T06:45:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 I C C C C C C C H H H H H H H 0.101172 0.562772 -0.504963 -0.419491 -0.829093 -0.160728 -0.222590 -0.237171 0.246989 0.252512 0.252474 0.231502 0.251142 0.235938 0.239535 0.00000 -9.91558 -9.89857 -0.79286 -0.71154 -0.69647 -0.63692 -0.62055 -0.55160 -0.53003 -0.45916 -0.42545 -0.40690 -0.38098 -0.37696 -0.36712 -0.34462 -0.32706 -0.31554 -0.30161 -0.26254 -0.23445 -0.23003 -0.21305 -0.06611 -0.04961 -0.04535 0.03348 0.04596 0.04926 0.08458 0.10882 0.11585 0.13007 0.13319 0.13878 0.15792 0.17393 0.17539 0.21757 0.22501 0.25292 0.25701 0.26193 0.27569 0.28507 0.33102 0.34064 0.34541 0.36149 0.36454 0.36614 0.38877 0.39793 0.40554 0.41532 0.42617 0.44437 0.46332 0.48802 0.50907 0.55363 0.60357 0.60783 0.62922 0.67333 0.72600 0.75980 0.85545 0.88591 0.89629 0.92853 0.95617 0.99609 1.06527 1.07516 1.09727 1.13126 1.14583 1.21348 1.25661 1.29014 1.44826 13.10138 22.27471 22.51836 22.55143 22.62168 22.64993 22.65446 22.76834 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 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 -9.95526 -9.93341 -9.92061 -9.91670 -9.91602 -9.91558 -9.89857 -0.79286 -0.71154 -0.69647 -0.63692 -0.62055 -0.55160 -0.53003 -0.45916 -0.42545 -0.40690 -0.38098 -0.37696 -0.36712 -0.34462 -0.32706 -0.31554 -0.30161 -0.26254 -0.23445 -0.23003 -0.21305 -0.06611 -0.04961 -0.04535 0.03348 0.04596 0.04926 0.08458 0.10882 0.11585 0.13007 0.13319 0.13878 0.15792 0.17393 0.17539 0.21757 0.22501 0.25292 0.25701 0.26193 0.27569 0.28507 0.33102 0.34064 0.34541 0.36149 0.36454 0.36614 0.38877 0.39793 0.40554 0.41532 0.42617 0.44437 0.46332 0.48802 0.50907 0.55363 0.60357 0.60783 0.62922 0.67333 0.72600 0.75980 0.85545 0.88591 0.89629 0.92853 0.95617 0.99609 1.06527 1.07516 1.09727 1.13126 1.14583 1.21348 1.25661 1.29014 1.44826 13.10138 22.27471 22.51836 22.55143 22.62168 22.64993 22.65446 22.76834 0.00017 -0.00006 -0.00004 -0.00008 -0.00009 -0.00005 -0.00005 0.05508 -0.07817 0.19136 0.32625 0.29689 -0.08492 0.14448 0.09490 0.00313 -0.05549 0.00000 0.04073 -0.08886 0.03183 -0.00001 0.00455 0.04772 0.00000 0.00045 0.00000 0.00000 -0.17602 -0.00002 0.00000 0.02098 0.00000 0.00804 -0.00001 0.03300 0.02489 -0.02760 -0.02423 -0.00705 0.01228 0.04410 -0.00021 -0.04354 0.05823 -0.05726 0.00002 0.07571 -0.02797 0.00000 0.04274 0.00002 0.01944 0.04631 -0.00007 0.00387 0.10653 -0.00002 0.03150 -0.05992 0.00001 -0.11568 0.08362 0.00001 -0.09588 -0.03982 0.00781 -0.02290 0.04052 0.00207 -0.02868 0.00001 -0.01648 -0.01096 0.01482 -0.02215 -0.03564 0.01199 -0.00001 0.02728 -0.00903 -0.00404 0.05144 -0.03990 0.00954 0.02761 0.00213 -1.89054 0.02799 0.03050 -0.01513 0.02394 -0.03421 0.00675 0.01474 -0.00133 0.00149 0.00054 -0.00012 -0.00010 0.00011 0.00081 0.02632 -0.05850 0.14413 0.29114 0.29432 -0.11047 0.18322 0.12344 0.01504 -0.09662 0.00000 0.04556 -0.12816 0.05566 0.00000 -0.01093 0.05935 0.00000 0.00431 0.00000 0.00000 -0.51213 -0.00006 0.00000 0.03335 -0.00001 0.12670 -0.00002 0.25742 -0.12334 -0.07077 -0.22199 -0.21529 -0.08573 -0.11831 0.00055 -0.20287 0.40215 -0.39956 0.00006 0.11519 0.07465 -0.00001 0.48179 0.00021 0.12069 0.51083 -0.00047 -0.18058 1.04090 -0.00024 0.11275 -0.36810 0.00006 -1.30179 0.92519 0.00002 -0.70212 0.20341 0.00229 0.02404 0.11218 0.06930 0.06092 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2.40389 1.76961 -1.23893 -2.52457 -0.11270 -0.08267 -0.10745 -0.07571 -0.00886 -0.01558 0.06461 -0.03455 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.03611 0.95940 0.75035 1.03088 1.05288 0.36804 0.78404 0.85788 0.01084 0.03685 0.03472 1.17443 0.81402 0.76070 0.37550 0.91145 0.89496 0.76158 -0.15502 -0.24114 0.18440 1.17456 0.81389 0.74389 0.71564 0.77403 0.92034 0.81990 0.11080 0.09394 0.29301 1.17442 0.81407 0.75528 0.53735 0.90221 0.93718 0.76504 0.04954 0.20620 0.25250 1.17419 0.81431 0.72293 0.73610 0.90739 0.89293 0.93139 0.20314 0.20074 0.23366 1.17441 0.81410 0.75903 0.50634 0.90333 0.94077 0.76319 -0.08528 0.16273 0.22466 1.17442 0.81417 0.75671 0.51645 0.93799 0.91216 0.75276 0.13757 -0.02736 0.24432 1.17442 0.81418 0.75707 0.51996 0.91692 0.92636 0.76012 0.06259 0.05207 0.24629 0.51563 0.24793 0.50563 0.24092 0.50563 0.24092 0.51163 0.26079 0.51350 0.23805 0.51515 0.25375 0.51472 0.24982 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 I C C C C C C C H H H H H H H 0.078011 0.519104 -0.460009 -0.393793 -0.816786 -0.163281 -0.219196 -0.229975 0.236445 0.253450 0.253446 0.227575 0.248448 0.231100 0.235461 0.00000 -5.58320825e-01 3.85119037e-01 4.27520850e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4191 0.9789 0.0001 1.7240 -58.3428 -56.2508 -66.4277 2.0494 -0.0004 0.0003 1.9976 4.0896 -6.0873 2.0494 -0.0004 0.0003 -125.4197 46.1294 0.0075 -44.4620 13.0721 0.0031 -37.4110 17.1691 0.0019 0.0001 -1309.1201 -650.0915 -98.0338 98.0295 0.0252 127.5937 -0.0121 0.0378 -0.0118 -331.6281 -266.2468 -139.9008 -0.0018 0.0113 45.7921 0 -281.9899682 6.821E-9 7.022E-4 1.4851824,3.040552,-4.5257344,1.5237024,-0.0002711,0.0002039 C01 [X(C7H7I1)] -0.5583208 0.385119 0.0000428 @ 0.000639231 -0.000155400 -0.000000498 0.002350193 0.000811764 -0.000001076 -0.002860453 0.000194801 0.000001808 -0.001122288 -0.001314031 -0.000000939 -0.001162684 0.000268932 0.000001436 0.000750205 -0.000419604 -0.000001302 0.000791560 -0.000098758 0.000000415 -0.000245687 0.000868261 -0.000000123 0.000130172 0.000069367 0.000000407 0.000065355 -0.000125458 -0.000213925 0.000065408 -0.000124867 0.000212298 0.000109184 -0.000531480 0.000000775 0.000164289 0.000452863 0.000000999 0.000229636 -0.000001592 -0.000000492 0.000095881 0.000105200 0.000000218 210.9793699999999 AuxInfo=1/0/N:5,7,8,4,6,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15IC3C3C3CC3C3C3HHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s4;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2150 CBGUSER 000005128 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H7I)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.9793699999999 0 1 AuxInfo=1/0/N:5,7,8,4,6,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15IC3C3C3CC3C3C3HHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s4;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26947.inp" -scrdir="/scratch/" chk=000005128-Freq.chk nprocshared=12 mem=21GB #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 000005128 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 127 12 12 12 12 12 12 12 1 1 1 1 1 1 1 126.9004000 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 5 0 0 0 0 0 0 0 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 (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| 0.002820 0.000692 0.007417 0.001945 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.030736e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 306.8191875410 95 215 95 28 28 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.9793699999999 AuxInfo=1/0/N:5,7,8,4,6,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15IC3C3C3CC3C3C3HHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s4;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;; 0.000000 3.132319 0.000000 2.162498 1.421419 0.000000 4.449764 1.421784 2.423180 0.000000 3.393232 1.517169 2.581833 2.547790 0.000000 3.081364 2.480186 1.413283 2.816472 3.883899 0.000000 4.974096 2.477955 2.812452 1.412990 3.859481 2.444822 0.000000 4.424293 2.866080 2.442916 2.444908 4.382981 1.413459 1.413173 0.000000 5.301432 2.169118 3.416261 1.096247 2.727507 3.912719 2.175953 3.437176 0.000000 3.245918 2.178724 2.913231 3.285573 1.106082 4.250318 4.514505 4.902277 3.501281 0.000000 3.245428 2.178728 2.913012 3.285787 1.106075 4.250171 4.514672 4.902291 3.501623 1.775945 0.000000 4.496704 2.171595 3.485629 2.633011 1.103970 4.651778 4.045058 4.872822 2.345471 1.789504 1.789504 0.000000 3.121100 3.467705 2.181914 3.911007 4.762407 1.094543 3.437532 2.178030 5.007254 5.014074 5.013838 5.622491 0.000000 6.069757 3.464269 3.908100 2.177967 4.725459 3.440200 1.095683 2.181191 2.503923 5.407440 5.407683 4.713233 4.346547 0.000000 5.251479 3.961421 3.433617 3.443034 5.478358 2.173383 2.186063 1.095378 4.349287 5.977592 5.977604 5.947992 2.500797 2.524852 0.000000 C7H7I C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.9793699999999 AuxInfo=1/0/N:5,7,8,4,6,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15IC3C3C3CC3C3C3HHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6s7;s4;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;; 2.6681035 0.7070425 0.5608995 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= 1891 NPrTT= 9354 LenC2= 1876 LenP2D= 7113. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 95 RedAO= T EigKep= 9.57D-04 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 95 95 95 95 95 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -281.862033013786 -281.899466902894 -0.037433889108 -281.987659647233 -0.088192744339 -281.987159421403 0.000500225830 -281.989343454768 -0.002184033365 -281.989948965561 -0.000605510792 -281.989957897589 -0.000008932028 -281.989958613685 -0.000000716096 -281.989958756040 -0.000000142355 -281.989958761156 -0.000000005116 -281.989958764199 -0.000000003043 -281.989958764262 -0.000000000063 -281.989958764262 0.000000000000 -281.989958764 13 2.724819659647e+02 -1.262532307950e+03 4.012411956802e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11366064. IVT= 47521 IEndB= 47521 NGot= 2818572288 MDV= 2808125688 LenX= 2808125688 LenY= 2808116222 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= 4560 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 2818572039 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11358650. 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= 4560 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 47 vectors produced by pass 0 Test12= 3.91D-15 2.08D-09 XBig12= 2.80D+02 9.33D+00. AX will form 47 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.91D-15 2.08D-09 XBig12= 3.81D+01 2.54D+00. 45 vectors produced by pass 2 Test12= 3.91D-15 2.08D-09 XBig12= 3.07D-01 1.10D-01. 45 vectors produced by pass 3 Test12= 3.91D-15 2.08D-09 XBig12= 2.19D-04 2.99D-03. 28 vectors produced by pass 4 Test12= 3.91D-15 2.08D-09 XBig12= 3.07D-08 2.12D-05. 5 vectors produced by pass 5 Test12= 3.91D-15 2.08D-09 XBig12= 3.34D-12 3.27D-07. 1 vectors produced by pass 6 Test12= 3.91D-15 2.08D-09 XBig12= 7.31D-16 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 216 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.629 3.535 96.209 -0.007 0.000 38.004 267.747 4.864 181.754 -0.011 0.002 55.096 (Enter /mnt/data/applications/G09/g09/l716.exe) PT248.200S 2017-04-14T06:45:41.000+02:00 -9.95526 -9.93339 -9.92060 -9.91669 -9.91601 -9.91557 -9.89856 -0.79286 -0.71154 -0.69647 -0.63692 -0.62055 -0.55160 -0.53003 -0.45915 -0.42544 -0.40690 -0.38097 -0.37696 -0.36711 -0.34462 -0.32705 -0.31553 -0.30161 -0.26255 -0.23446 -0.23003 -0.21305 -0.06610 -0.04960 -0.04535 0.03349 0.04595 0.04932 0.08458 0.10885 0.11585 0.13008 0.13320 0.13878 0.15793 0.17394 0.17543 0.21758 0.22498 0.25294 0.25704 0.26195 0.27569 0.28527 0.33103 0.34059 0.34545 0.36150 0.36455 0.36614 0.38890 0.39793 0.40553 0.41531 0.42619 0.44442 0.46334 0.48802 0.50906 0.55366 0.60354 0.60781 0.62912 0.67332 0.72595 0.75984 0.85545 0.88590 0.89630 0.92854 0.95616 0.99606 1.06528 1.07522 1.09726 1.13127 1.14578 1.21348 1.25665 1.29015 1.44825 13.10140 22.27472 22.51837 22.55143 22.62169 22.64994 22.65447 22.76835 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 I C C C C C C C H H H H H H H 0.078074 0.519350 -0.460242 -0.393917 -0.816795 -0.163206 -0.219232 -0.229931 0.236463 0.253445 0.253441 0.227569 0.248430 0.231110 0.235441 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 I C C C C C C C 0.078074 0.519350 -0.460242 -0.157454 -0.082340 0.085224 0.011878 0.005510 0.00000 -6.56083224e-01 1.71989303e-01 4.27089583e-05 1.42629329e+02 3.53536347e+00 9.62085012e+01 -6.88786250e-03 4.34675793e-04 3.80035910e+01 -8.3896 -5.7017 -0.0005 -0.0004 -0.0004 17.8198 125.7760 170.1953 184.4721 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 125.7642 170.1800 184.4665 229.0120 241.8694 392.1877 433.5205 502.4409 527.1184 637.1320 704.4209 753.7542 787.3866 862.6171 945.7237 985.9992 986.9975 995.3285 1041.8390 1046.6068 1125.1910 1173.5671 1214.6948 1274.6987 1356.8511 1400.6460 1412.8213 1454.6835 1465.5502 1471.4208 1568.9116 1592.8205 2976.3107 3058.0953 3081.8923 3126.1527 3138.3115 3152.7994 3167.8804 3.8955 1.0686 4.5466 2.9617 8.5635 2.8539 2.9866 3.4118 5.6103 6.7758 3.5356 1.1909 4.7807 1.2852 1.3630 1.9113 1.3328 3.3963 2.2148 1.5341 1.5341 1.0609 2.3413 1.4520 8.1317 1.2329 1.9838 2.4393 1.0445 1.1318 5.6530 6.7040 1.0367 1.0974 1.0995 1.0859 1.0897 1.0948 1.1007 0.0363 0.0182 0.0912 0.0915 0.2952 0.2586 0.3307 0.5075 0.9184 1.6206 1.0337 0.3986 1.7463 0.5635 0.7183 1.0948 0.7650 1.9824 1.4164 0.9901 1.1444 0.8609 2.0354 1.3901 8.8205 1.4250 2.3331 3.0413 1.3218 1.4438 8.1983 10.0212 5.4107 6.0469 6.1532 6.2526 6.3235 6.4115 6.5080 0.0270 1.0140 0.3005 6.0625 1.3045 0.3453 9.8621 0.0094 4.5625 18.4087 1.3630 87.1081 1.2834 0.0038 0.4567 3.6200 0.0114 75.2067 2.7859 11.0447 0.9017 0.1102 0.3458 1.0119 1.9872 16.7609 12.8064 29.0310 13.4993 29.0925 17.9191 7.6755 19.3464 12.8315 21.1918 3.0306 10.6641 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