Gaussian 09 GINC-KIMIK2132 CBGUSER 000033016 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 107.5172 0 1 AuxInfo=1/0/N:7,6,5,4,3,2,1/rA:20ClCCCCCCHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28518.inp" -scrdir="/scratch/" chk=000033016.chk nprocshared=8 mem=31GB #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 000033016 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 3 0 0 0 0 0 0 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 2 3 4 8 5 9 10 6 11 12 7 13 14 15 16 17 18 19 20 1.7926 1.5374 1.5361 1.0957 1.5321 1.0978 1.0976 1.5235 1.0971 1.0972 1.5215 1.0947 1.096 1.0945 1.0951 1.0937 1.0946 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 5 5 9 2 2 2 6 6 11 3 3 3 7 7 13 4 4 4 15 15 16 5 5 5 18 18 19 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 4 8 4 8 8 5 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 110.3766 110.3106 106.3574 110.6365 109.5102 109.5531 113.4633 109.7898 108.7373 109.0474 109.0179 106.5507 113.6065 108.8591 110.2749 108.4352 108.7901 106.6256 111.3262 111.0823 109.773 108.0144 109.1381 107.3977 111.0352 109.8134 112.0829 107.8871 108.6167 107.2441 110.2608 110.9914 111.0117 108.1 108.0426 108.3279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 4 4 4 8 8 8 1 1 1 3 3 3 8 8 8 2 2 2 9 9 9 10 10 10 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 9 10 5 9 10 5 9 10 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 57.0189 -65.276 178.509 179.4001 57.1051 -59.1098 -59.7461 177.9589 61.744 -56.9674 -177.8959 65.4565 -179.3871 59.6844 -56.9633 59.7846 -61.1439 -177.7916 176.6 -62.9814 55.6463 -60.6943 59.7243 178.3521 55.267 175.6856 -65.6867 -53.3498 -172.5808 68.3272 67.8163 -51.4147 -170.5067 -176.59 64.1789 -54.9131 -179.9078 60.334 -60.2083 57.8827 -61.8756 177.5822 -58.583 -178.3412 61.1165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 120 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 20 20 20 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= 2628 NPrTT= 12431 LenC2= 2542 LenP2D= 8769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.70D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00295 0.00366 0.00418 0.00476 0.03141 0.03329 0.03598 0.03684 0.04769 0.04792 0.04873 0.05098 0.05446 0.05552 0.05593 0.05613 0.08235 0.08432 0.08717 0.10104 0.12126 0.12455 0.12599 0.15252 0.15911 0.16002 0.16005 0.16049 0.16133 0.16546 0.17095 0.21891 0.21996 0.22870 0.24877 0.28407 0.29049 0.29439 0.30128 0.32725 0.33901 0.33958 0.34036 0.34062 0.34149 0.34196 0.34237 0.34277 0.34284 0.34321 0.34341 0.34475 0.38557 RFO step: Lambda=-1.35681443D-07. 1 2 0.00114593 0.00000095 0.00000236 0.00000229 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 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 D45 3.65234 2.89888 2.90077 2.08772 2.91790 2.09358 2.10178 2.91291 2.09950 2.09184 2.91685 2.09018 2.09616 2.09069 2.08773 2.08518 2.08824 2.09064 2.09141 1.88853 1.88795 1.78337 1.99643 1.94790 1.94532 2.00740 1.90286 1.86581 1.92041 1.90241 1.85854 2.00086 1.86164 1.89923 1.91025 1.92600 1.85972 1.95933 1.90169 1.90714 1.91853 1.91447 1.85996 1.93994 1.93279 1.93195 1.88318 1.88416 1.88995 1.94127 1.93647 1.94375 1.87960 1.88069 1.87925 1.12992 -1.03617 -3.03878 -3.04780 1.06930 -0.93331 -0.81895 -2.98504 1.29553 -1.10383 3.06207 1.06200 3.07357 0.95629 -1.04378 0.84341 -1.27387 3.00924 3.11479 -1.03906 0.98679 -1.01160 1.11774 -3.13959 1.02038 -3.13347 -1.10762 -1.01024 -3.10332 1.08352 1.08018 -1.01290 -3.10924 3.12140 1.02832 -1.06802 3.13796 1.04606 -1.04705 1.01823 -1.07367 3.11641 -1.02142 -3.11331 1.07676 -0.00013 0.00004 -0.00005 0.00001 0.00004 -0.00002 0.00004 0.00005 0.00005 -0.00002 0.00007 0.00001 0.00000 0.00000 0.00005 0.00003 0.00004 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00004 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00052 0.00005 0.00007 0.00003 0.00008 0.00005 -0.00007 0.00010 -0.00005 0.00004 0.00009 -0.00002 -0.00001 -0.00001 0.00004 0.00000 0.00001 0.00000 0.00001 0.00008 0.00013 0.00034 -0.00020 -0.00019 -0.00011 -0.00004 0.00008 0.00000 0.00003 -0.00008 0.00000 0.00004 0.00002 0.00016 -0.00015 -0.00001 -0.00006 0.00000 0.00007 0.00000 -0.00008 -0.00005 0.00005 0.00007 -0.00004 0.00011 -0.00006 0.00005 -0.00014 -0.00005 0.00002 0.00011 -0.00003 -0.00006 0.00000 -0.00112 -0.00120 -0.00124 -0.00103 -0.00110 -0.00114 -0.00147 -0.00154 -0.00159 0.00071 0.00087 0.00086 0.00065 0.00081 0.00079 0.00113 0.00129 0.00127 -0.00010 -0.00015 -0.00004 0.00000 -0.00004 0.00006 -0.00002 -0.00007 0.00004 0.00015 0.00020 0.00033 0.00008 0.00014 0.00027 -0.00009 -0.00003 0.00010 0.00017 0.00022 0.00013 0.00013 0.00019 0.00010 0.00014 0.00019 0.00010 -0.00033 0.00011 -0.00027 -0.00004 0.00006 -0.00011 0.00012 0.00006 0.00017 -0.00011 0.00011 -0.00003 -0.00002 -0.00005 0.00011 0.00005 0.00010 0.00000 -0.00001 0.00034 -0.00005 -0.00006 0.00018 -0.00018 -0.00023 0.00013 -0.00007 0.00014 -0.00015 -0.00016 0.00013 0.00005 0.00026 -0.00019 0.00008 -0.00029 0.00012 0.00008 0.00008 -0.00023 -0.00015 0.00004 0.00018 -0.00011 -0.00006 0.00011 0.00003 0.00015 -0.00011 -0.00002 0.00002 -0.00002 0.00003 -0.00004 0.00003 0.00049 0.00065 0.00046 0.00079 0.00095 0.00077 0.00046 0.00063 0.00044 0.00121 0.00089 0.00072 0.00069 0.00038 0.00020 0.00099 0.00067 0.00050 0.00059 0.00052 0.00065 0.00048 0.00040 0.00053 0.00045 0.00037 0.00051 -0.00224 -0.00216 -0.00205 -0.00182 -0.00174 -0.00163 -0.00179 -0.00172 -0.00160 0.00132 0.00128 0.00124 0.00126 0.00123 0.00119 0.00111 0.00107 0.00103 -0.00085 0.00017 -0.00021 -0.00001 0.00014 -0.00006 0.00005 0.00016 0.00012 -0.00007 0.00020 -0.00005 -0.00004 -0.00006 0.00016 0.00005 0.00011 0.00000 0.00000 0.00041 0.00008 0.00027 0.00000 -0.00035 -0.00033 0.00009 0.00001 0.00014 -0.00013 -0.00024 0.00013 0.00009 0.00027 -0.00003 -0.00008 -0.00029 0.00006 0.00008 0.00015 -0.00023 -0.00022 -0.00001 0.00024 -0.00004 -0.00010 0.00021 -0.00003 0.00021 -0.00025 -0.00008 0.00005 0.00009 0.00000 -0.00010 0.00003 -0.00063 -0.00054 -0.00077 -0.00024 -0.00015 -0.00038 -0.00101 -0.00092 -0.00115 0.00192 0.00177 0.00157 0.00134 0.00119 0.00099 0.00212 0.00197 0.00177 0.00049 0.00037 0.00061 0.00048 0.00035 0.00059 0.00043 0.00030 0.00054 -0.00209 -0.00196 -0.00172 -0.00174 -0.00160 -0.00136 -0.00188 -0.00175 -0.00151 0.00149 0.00150 0.00137 0.00140 0.00141 0.00128 0.00124 0.00126 0.00113 3.65149 2.89904 2.90056 2.08772 2.91803 2.09352 2.10183 2.91307 2.09962 2.09178 2.91706 2.09013 2.09612 2.09064 2.08789 2.08523 2.08835 2.09064 2.09141 1.88894 1.88804 1.78364 1.99643 1.94755 1.94499 2.00749 1.90287 1.86595 1.92029 1.90217 1.85867 2.00095 1.86191 1.89919 1.91017 1.92570 1.85978 1.95941 1.90184 1.90691 1.91831 1.91446 1.86020 1.93990 1.93269 1.93216 1.88314 1.88437 1.88970 1.94119 1.93652 1.94384 1.87960 1.88060 1.87928 1.12929 -1.03671 -3.03956 -3.04803 1.06915 -0.93369 -0.81996 -2.98595 1.29439 -1.10190 3.06384 1.06358 3.07491 0.95747 -1.04279 0.84553 -1.27191 3.01101 3.11528 -1.03869 0.98740 -1.01112 1.11810 -3.13900 1.02080 -3.13317 -1.10708 -1.01234 -3.10529 1.08180 1.07844 -1.01451 -3.11060 3.11952 1.02657 -1.06952 3.13944 1.04757 -1.04568 1.01962 -1.07225 3.11769 -1.02017 -3.11205 1.07789 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000023 0.004120 0.001146 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.926431e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 2 3 4 8 5 9 10 6 11 12 7 13 14 15 16 17 18 19 20 1.9327 1.534 1.535 1.1048 1.5441 1.1079 1.1122 1.5414 1.111 1.107 1.5435 1.1061 1.1092 1.1063 1.1048 1.1034 1.1051 1.1063 1.1067 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 1 1 1 3 3 4 2 2 2 5 5 9 2 2 2 6 6 11 3 3 3 7 7 13 4 4 4 15 15 16 5 5 5 18 18 19 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 4 8 4 8 8 5 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 108.2048 108.1718 102.1796 114.3871 111.6064 111.4586 115.0157 109.0258 106.9028 110.0314 109.0001 106.4862 114.6407 106.6642 108.8177 109.4491 110.3515 106.5542 112.2613 108.959 109.2708 109.9236 109.691 106.568 111.1503 110.7408 110.6926 107.898 107.9547 108.2864 111.2263 110.9514 111.3684 107.6929 107.7558 107.6734 -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 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 1 1 1 4 4 4 8 8 8 1 1 1 3 3 3 8 8 8 2 2 2 9 9 9 10 10 10 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 5 9 10 5 9 10 5 9 10 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 64.7397 -59.368 -174.1094 -174.626 61.2664 -53.475 -46.9225 -171.0301 74.2285 -63.2446 175.444 60.8483 176.1027 54.7913 -59.8044 48.3239 -72.9875 172.4168 178.4641 -59.5337 56.539 -57.9603 64.042 -179.8854 58.4633 -179.5345 -63.4619 -57.8828 -177.8074 62.0812 61.8896 -58.035 -178.1464 178.8432 58.9185 -61.1929 179.7916 59.935 -59.9916 58.3401 -61.5165 178.5569 -58.5229 -178.3796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 107.5172 AuxInfo=1/0/N:7,6,5,4,3,2,1/rA:20ClCCCCCCHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.792615 0.000000 2.737911 1.537375 0.000000 2.735827 1.536113 2.527407 0.000000 3.147919 2.566416 1.532093 3.913022 0.000000 3.143358 2.560284 3.906542 1.523506 5.124714 0.000000 4.563100 3.907026 2.521458 5.047392 1.521491 6.406273 0.000000 2.349547 1.095705 2.165469 2.164909 2.809993 2.806939 4.194467 0.000000 2.975925 2.170606 1.097804 2.743227 2.156452 4.173132 2.759973 3.072722 0.000000 3.703691 2.156929 1.097598 2.743012 2.155919 4.172840 2.716312 2.493932 1.759655 0.000000 3.702343 2.156998 2.749036 1.097059 4.184919 2.140490 5.134205 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5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 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 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|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|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74380 1.22407 0.97364 1.01209 1.07600 0.93678 1.80262 1.78535 1.80096 0.22741 0.22873 0.22775 0.92034 0.70232 0.89792 0.96889 0.58884 0.92872 1.17443 0.81398 0.72688 0.71485 0.91496 0.73197 0.93386 0.09363 0.03153 0.24314 1.17429 0.81419 0.72722 0.58782 0.85628 0.89549 0.91744 0.01637 0.15111 0.17888 1.17427 0.81423 0.72690 0.57967 0.86027 0.89190 0.91976 0.03957 0.14737 0.18110 1.17425 0.81427 0.72489 0.59229 0.85606 0.90906 0.91368 0.03665 0.16169 0.17868 1.17421 0.81434 0.72509 0.67523 0.87741 0.92812 0.92093 0.14584 0.21742 0.21696 1.17422 0.81434 0.72647 0.67126 0.89049 0.91330 0.91938 0.15888 0.20900 0.22150 0.51766 0.21493 0.51537 0.27045 0.51603 0.28949 0.51669 0.28082 0.51594 0.26206 0.51654 0.25641 0.51920 0.28223 0.51522 0.27267 0.51543 0.26791 0.51263 0.24971 0.51567 0.26275 0.51547 0.27075 0.51604 0.27641 0.2647 2.0203 -0.4190 2.0802 -52.4062 -54.7991 -51.4963 -2.0611 -0.0636 -0.0620 0.4943 -1.8985 1.4042 -2.0611 -0.0636 -0.0620 9.2215 31.5965 -4.3582 5.1521 8.9421 -0.7659 3.6856 9.6940 -1.1656 -0.4118 -1391.8520 -366.8282 -106.5846 -39.9087 -11.8017 -24.4497 -2.2191 3.5114 6.1287 -289.0058 -246.4684 -83.3812 1.5841 -3.2760 -7.5648 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 107.5172 AuxInfo=1/0/N:7,6,5,4,3,2,1/rA:20ClCCCCCCHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.932734 0.000000 2.818014 1.534020 0.000000 2.818199 1.535021 2.579547 0.000000 3.305242 2.596280 1.544084 3.970445 0.000000 3.278650 2.589471 3.965255 1.541445 5.180779 0.000000 4.684651 3.956976 2.563682 5.139969 1.543533 6.498506 0.000000 2.420117 1.104776 2.195873 2.194905 2.788789 2.787546 4.242013 0.000000 2.958586 2.165329 1.107872 2.835392 2.187120 4.287960 2.799643 3.094575 0.000000 3.801032 2.140646 1.112215 2.742656 2.177029 4.172906 2.789218 2.592282 1.778696 0.000000 3.799398 2.137460 2.748700 1.111010 4.170628 2.179646 5.156881 2.578217 3.111595 2.443599 0.000000 2.969792 2.162827 2.820522 1.106956 4.287322 2.188205 5.289949 3.092503 2.624981 3.077288 1.777783 0.000000 2.827813 2.839969 2.171946 4.294133 1.106076 5.354975 2.183908 3.068555 2.536970 3.087543 4.744357 4.519768 0.000000 3.702580 2.823375 2.178335 4.231153 1.109240 5.260926 2.183281 2.567031 3.098711 2.526176 4.333023 4.792794 1.775817 0.000000 3.697545 2.853102 4.268541 2.197888 5.300681 1.106348 6.676705 2.604917 4.830589 4.385792 2.546024 3.113130 5.530740 5.145989 0.000000 4.259025 3.537490 4.765609 2.191522 6.099625 1.104782 7.322460 3.809315 4.967162 4.824882 2.514164 2.531608 6.336763 6.222002 1.787684 0.000000 2.841748 2.876684 4.320372 2.189893 5.402220 1.103430 6.788642 3.123700 4.534339 4.772671 3.101705 2.544713 5.348716 5.550174 1.787235 1.789719 0.000000 5.304590 4.785825 3.527137 6.086616 2.199710 7.364757 1.105050 4.918995 3.815787 3.804838 6.145990 6.290278 2.530382 2.529535 7.462212 8.249154 7.591784 0.000000 4.794493 4.276491 2.828627 5.315696 2.197194 6.741092 1.106320 4.798849 2.611152 3.155067 5.404167 5.232798 2.547172 3.108822 7.087466 7.499320 6.964193 1.785547 0.000000 5.363913 4.268332 2.835626 5.266430 2.202772 6.668571 1.106727 4.496567 3.163434 2.605372 5.045745 5.472794 3.112227 2.552852 6.792561 7.403827 7.123811 1.786591 1.786678 0.000000 3.3409032 1.0449341 0.8454263 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= 103 103 103 103 103 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2628 NPrTT= 12431 LenC2= 2527 LenP2D= 8701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.50D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -695.852702513242 -695.923388190177 -0.070685676935 -696.073806141446 -0.150417951269 -696.073579351422 0.000226790024 -696.075051812343 -0.001472460921 -696.075204412835 -0.000152600492 -696.075206175067 -0.000001762232 -696.075311914665 -0.000105739598 -696.075311993091 -0.000000078426 -696.075311993371 -0.000000000279 -696.075312003482 -0.000000010111 -696.075312003638 -0.000000000156 -696.075312003649 -0.000000000012 -696.075312004 13 6.938437630247e+02 -2.406011123026e+03 6.333554978849e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15908035. IVT= 52494 IEndB= 52494 NGot= 4160749568 MDV= 4145788545 LenX= 4145788545 LenY= 4145777288 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04143122e-01 7.94853277e-01 -1.64844869e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004743173 -0.038318923 0.011530047 0.005329043 0.044446642 -0.001211144 0.000365078 -0.011711359 -0.003003590 -0.003053986 -0.005783636 -0.001071472 0.001789830 0.003241659 0.001646262 -0.006353250 0.002225414 0.000535445 0.004854361 0.000488875 -0.001513186 -0.000533307 -0.001649802 -0.006072886 -0.001772691 -0.000142830 0.006912169 -0.001271631 0.006931901 -0.003565322 0.004557457 0.006375163 -0.003238481 0.003645486 -0.000450341 0.006616305 -0.004506081 -0.006461644 0.001243193 -0.001496019 -0.001831290 -0.008043934 -0.001445826 -0.001654957 -0.007276438 -0.005910179 0.004271222 0.000963313 0.000126269 -0.006141414 0.001319755 0.007051670 -0.002325056 -0.001217739 0.001269997 0.001086009 0.007224943 0.002096951 0.007404369 -0.001777241 0.044446642 0.008802574 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -696.083424966541 -696.083469829768 -0.000044863227 -696.083469692106 0.000000137662 -696.083536874627 -0.000067182521 -696.083536922014 -0.000000047387 -696.083536895860 0.000000026155 -696.083536949983 -0.000000054123 -696.083536950095 -0.000000000112 -696.083536950107 -0.000000000011 -696.083536950105 0.000000000002 -696.083536950 10 6.933918407283e+02 -2.388973813408e+03 6.251538669124e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15907132. IVT= 52494 IEndB= 52494 NGot= 4160749568 MDV= 4145788545 LenX= 4145788545 LenY= 4145777288 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= 5460 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 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 -100.669602 -9.958021 -9.906114 -9.903032 -9.892205 -9.884280 -9.883008 -9.148419 -6.973471 -6.960951 -6.960821 -0.771208 -0.705056 -0.690745 -0.640179 -0.578550 -0.525934 -0.517521 -0.430409 -0.403093 -0.400515 -0.386265 -0.358008 -0.343847 -0.340303 -0.318072 -0.308792 -0.297782 -0.294300 -0.286464 -0.284304 -0.239992 -0.239458 -0.023151 0.083204 0.092007 0.102130 0.105408 0.131225 0.140333 0.146128 0.158532 0.161477 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1.322668 1.129980 1.571790 1.619529 1.396612 1.189566 1.409562 1.485040 1.227143 1.258612 1.474329 1.439984 1.526172 1.763969 1.411964 2.727142 2.268694 1.868316 2.398975 2.296016 2.155267 1.617288 3.108819 2.983000 2.728539 3.178002 2.996606 3.167753 3.132670 3.217096 3.101511 2.683379 3.072813 2.953641 2.526190 2.605395 2.591499 2.693767 2.660999 2.677761 2.609407 2.616775 2.679543 2.616708 2.857587 16.527042 16.571334 16.515516 34.764009 57.416176 57.413312 57.403783 57.392031 57.374906 57.371269 561.737119 6.933918407283D+02 PT378.800S Tue May 2 23:40:41 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl C C C C C C H H H H H H H H H H H H H -0.046242 -0.379221 -0.319099 -0.335037 -0.361522 -0.695551 -0.698844 0.267415 0.214181 0.194477 0.202491 0.221999 0.227051 0.198568 0.212108 0.216654 0.237660 0.221581 0.213777 0.207556 0.00000 -9.88428 -9.88301 -9.14842 -6.97347 -6.96095 -6.96082 -0.77121 -0.70506 -0.69075 -0.64018 -0.57855 -0.52593 -0.51752 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0.35263 0.03952 -0.41304 -0.25279 -0.29659 -0.56808 0.92502 -0.04574 -0.16885 -0.29977 0.09887 0.27523 -0.31834 -0.31248 0.43036 -1.10095 0.72132 -0.00364 0.69151 -0.93256 -0.14873 0.15956 -1.27248 -0.82047 -1.24299 -0.37425 -0.60023 0.44668 -0.08007 0.22394 -0.13072 -0.14728 0.15732 -0.02026 -0.01922 -0.00063 0.03909 -0.04162 -0.08563 -0.07618 -0.09509 0.03277 0.03624 0.00861 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 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 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|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|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74382 1.22405 0.97392 1.01241 1.07574 0.93859 1.80209 1.78615 1.79934 0.22790 0.22938 0.22832 0.90836 0.70352 0.87197 0.99015 0.67339 0.92687 1.17461 0.81392 0.73462 0.71933 0.91017 0.69068 0.90298 0.06025 0.08074 0.21754 1.17431 0.81421 0.72677 0.60247 0.85222 0.88922 0.91663 0.01492 0.14047 0.18678 1.17430 0.81425 0.72617 0.59880 0.85569 0.88254 0.91939 0.04252 0.13314 0.18297 1.17429 0.81429 0.72387 0.60900 0.84585 0.90656 0.90322 0.03805 0.16547 0.16329 1.17424 0.81436 0.72412 0.68724 0.86871 0.92615 0.91144 0.14733 0.22158 0.20618 1.17426 0.81437 0.72481 0.68599 0.88027 0.90697 0.91331 0.15954 0.20968 0.22418 0.51269 0.23758 0.51001 0.27008 0.50936 0.30494 0.51013 0.29540 0.51065 0.26537 0.51115 0.26471 0.51376 0.29621 0.51047 0.28328 0.51086 0.27372 0.50778 0.25397 0.51104 0.26878 0.51065 0.27591 0.51099 0.28329 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl C C C C C C H H H H H H H H H H H H H -0.115966 -0.304835 -0.317999 -0.329786 -0.343899 -0.681351 -0.693392 0.249738 0.219910 0.185701 0.194463 0.223981 0.224141 0.190035 0.206252 0.215422 0.238246 0.220184 0.213434 0.205723 0.00000 1.32292112e-01 9.38929860e-01 -2.96860858e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3363 2.3865 -0.7545 2.5254 -51.7232 -55.5552 -51.8678 -2.2282 0.3321 0.7856 1.3256 -2.5065 1.1809 -2.2282 0.3321 0.7856 10.4078 34.7726 -15.1849 6.0469 10.4712 -4.6387 4.1818 10.4156 -5.6808 -0.9108 -1413.0317 -390.3180 -125.6977 -42.2668 -2.5345 -27.3187 19.6788 12.2951 27.7543 -299.8017 -256.4853 -89.7996 9.9464 -0.0094 -9.2085 0 -696.083537 2.43E-9 4.242E-5 0.9855158,-1.8635117,0.877996,-1.6566219,0.2468967,0.5840678 C01 [X(C6H13Cl1)] 0.1322921 0.9389299 -0.2968609 @ -0.000007935 0.000117636 -0.000049717 -0.000069890 -0.000155594 0.000159565 -0.000023498 0.000032728 -0.000013164 0.000091037 -0.000022932 -0.000031379 -0.000022114 -0.000055954 -0.000014255 0.000007609 -0.000048455 -0.000035492 0.000020520 0.000019600 0.000037345 0.000006686 0.000025481 -0.000009212 0.000003814 -0.000006514 -0.000016898 0.000021040 0.000027529 -0.000032141 0.000000133 0.000050074 -0.000037337 -0.000009618 0.000008379 -0.000020060 0.000007262 -0.000003885 0.000030614 -0.000012905 0.000004042 0.000001679 0.000003038 0.000020438 0.000001381 -0.000042256 0.000023408 0.000025081 -0.000021957 -0.000016325 0.000015857 0.000034777 -0.000020184 -0.000020348 0.000007724 -0.000004463 0.000011760 0.000006532 0.000004991 -0.000003278 107.5172 AuxInfo=1/0/N:7,6,5,4,3,2,1/rA:20ClCCCCCCHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000033016 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H13Cl)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 107.5172 0 1 AuxInfo=1/0/N:7,6,5,4,3,2,1/rA:20ClCCCCCCHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29247.inp" -scrdir="/scratch/" chk=000033016-Freq.chk nprocshared=8 mem=31GB #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 000033016 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 3 0 0 0 0 0 0 1 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 (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| 0.000169 0.000056 0.031451 0.012519 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.044181e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 374.3445826709 104 232 104 33 33 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 107.5172 AuxInfo=1/0/N:7,6,5,4,3,2,1/rA:20ClCCCCCCHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.932734 0.000000 2.818014 1.534020 0.000000 2.818199 1.535021 2.579547 0.000000 3.305242 2.596280 1.544084 3.970445 0.000000 3.278650 2.589471 3.965255 1.541445 5.180779 0.000000 4.684651 3.956976 2.563682 5.139969 1.543533 6.498506 0.000000 2.420116 1.104776 2.195874 2.194905 2.788789 2.787545 4.242013 0.000000 2.958586 2.165329 1.107872 2.835392 2.187120 4.287960 2.799643 3.094575 0.000000 3.801031 2.140646 1.112215 2.742656 2.177029 4.172907 2.789217 2.592282 1.778696 0.000000 3.799397 2.137459 2.748700 1.111009 4.170627 2.179646 5.156881 2.578216 3.111594 2.443599 0.000000 2.969792 2.162827 2.820522 1.106956 4.287322 2.188205 5.289949 3.092502 2.624980 3.077288 1.777783 0.000000 2.827813 2.839969 2.171946 4.294134 1.106076 5.354976 2.183909 3.068555 2.536970 3.087543 4.744357 4.519768 0.000000 3.702580 2.823375 2.178335 4.231153 1.109239 5.260926 2.183281 2.567031 3.098712 2.526175 4.333023 4.792794 1.775817 0.000000 3.697545 2.853102 4.268541 2.197887 5.300681 1.106348 6.676705 2.604917 4.830589 4.385792 2.546024 3.113131 5.530740 5.145990 0.000000 4.259024 3.537490 4.765609 2.191521 6.099625 1.104782 7.322459 3.809314 4.967161 4.824882 2.514164 2.531608 6.336762 6.222002 1.787684 0.000000 2.841748 2.876684 4.320373 2.189893 5.402220 1.103429 6.788643 3.123700 4.534339 4.772671 3.101704 2.544713 5.348717 5.550175 1.787235 1.789718 0.000000 5.304590 4.785825 3.527136 6.086616 2.199709 7.364756 1.105049 4.918994 3.815786 3.804837 6.145989 6.290277 2.530382 2.529535 7.462211 8.249153 7.591784 0.000000 4.794494 4.276491 2.828626 5.315696 2.197194 6.741092 1.106320 4.798849 2.611152 3.155066 5.404166 5.232798 2.547172 3.108822 7.087466 7.499319 6.964193 1.785546 0.000000 5.363913 4.268332 2.835625 5.266430 2.202772 6.668571 1.106727 4.496567 3.163434 2.605371 5.045745 5.472793 3.112227 2.552852 6.792561 7.403827 7.123811 1.786590 1.786677 0.000000 C6H13Cl 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 0 107.5172 AuxInfo=1/0/N:7,6,5,4,3,2,1/rA:20ClCCCCCCHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 3.3409039 1.0449341 0.8454264 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= 2628 NPrTT= 12431 LenC2= 2527 LenP2D= 8701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.50D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -695.878514770982 -695.940621942684 -0.062107171702 -696.080290216341 -0.139668273657 -696.079048822988 0.001241393353 -696.083236805044 -0.004187982056 -696.083527962675 -0.000291157630 -696.083531644032 -0.000003681357 -696.083572685164 -0.000041041131 -696.083572736982 -0.000000051819 -696.083572740826 -0.000000003843 -696.083572764949 -0.000000024124 -696.083572765632 -0.000000000683 -696.083572765658 -0.000000000026 -696.083572765662 -0.000000000004 -696.083572766 14 6.933917036827e+02 -2.388973557295e+03 6.251536981756e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15907308. IVT= 52670 IEndB= 52670 NGot= 4160749568 MDV= 4145788369 LenX= 4145788369 LenY= 4145777112 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= 5460 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 4160749260 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15903196. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.72D-15 1.59D-09 XBig12= 8.69D+01 4.46D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.72D-15 1.59D-09 XBig12= 5.89D+00 5.15D-01. 60 vectors produced by pass 2 Test12= 3.72D-15 1.59D-09 XBig12= 1.58D-02 1.43D-02. 60 vectors produced by pass 3 Test12= 3.72D-15 1.59D-09 XBig12= 1.04D-06 1.61D-04. 22 vectors produced by pass 4 Test12= 3.72D-15 1.59D-09 XBig12= 3.41D-11 5.81D-07. 3 vectors produced by pass 5 Test12= 3.72D-15 1.59D-09 XBig12= 1.74D-15 6.90D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 265 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.773 -0.635 77.433 0.011 -1.192 60.208 104.892 -5.412 138.148 1.404 -6.683 98.590 (Enter /mnt/data/applications/G09/g09/l716.exe) PT267S Tue May 2 23:41:32 2017 -100.66961 -9.95802 -9.90612 -9.90303 -9.89221 -9.88428 -9.88301 -9.14843 -6.97348 -6.96096 -6.96083 -0.77121 -0.70506 -0.69075 -0.64018 -0.57855 -0.52594 -0.51752 -0.43041 -0.40309 -0.40052 -0.38627 -0.35801 -0.34385 -0.34031 -0.31807 -0.30879 -0.29778 -0.29430 -0.28647 -0.28431 -0.24000 -0.23947 -0.02316 0.08320 0.09201 0.10213 0.10541 0.13122 0.14033 0.14612 0.15853 0.16147 0.16631 0.17482 0.17925 0.18889 0.19541 0.21154 0.21671 0.23403 0.24501 0.25518 0.27257 0.27981 0.28940 0.29622 0.31698 0.32514 0.33721 0.35818 0.36135 0.39513 0.42081 0.44159 0.46204 0.48050 0.49250 0.53136 0.60053 0.62870 0.73834 0.74483 0.76623 0.84013 0.89453 0.94070 0.94356 0.98548 1.00467 1.01269 1.05064 1.07150 1.08165 1.08495 1.11755 1.14571 1.15291 1.17539 1.20276 1.21315 1.30774 1.43003 5.92369 5.95243 5.96324 8.70221 22.45569 22.56779 22.59795 22.63601 22.65485 22.66772 217.57609 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 Cl C C C C C C H H H H H H H H H H H H H -0.115978 -0.304845 -0.318044 -0.329842 -0.343951 -0.681294 -0.693429 0.249757 0.219934 0.185733 0.194483 0.223989 0.224161 0.190054 0.206243 0.215414 0.238235 0.220188 0.213450 0.205741 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl C C C C C C -0.115978 -0.055087 0.087623 0.088630 0.070265 -0.021403 -0.054050 0.00000 1.87001226e-01 -9.68033079e-01 1.23384766e-01 8.47733346e+01 -6.35326272e-01 7.74327792e+01 1.07855602e-02 -1.19150251e+00 6.02077918e+01 -4.7098 0.0018 0.0022 0.0026 12.2908 17.3646 70.0373 85.3645 111.1213 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 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 70.0057 85.2524 111.0883 139.4080 200.7351 229.5141 238.0929 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