Gaussian 09 GINC-KIMIK2120 CBGUSER 000006360 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 48.0428 0 1 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:14CCCCHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18921.inp" -scrdir="/scratch/" chk=000006360.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 000006360 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 2 2 2 3 3 3 4 4 4 2 3 4 5 6 7 8 9 10 11 12 13 14 1.527 1.5272 1.527 1.0968 1.0953 1.0952 1.0951 1.0954 1.0951 1.0951 1.0953 1.0952 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 6 7 1 1 1 9 9 10 1 1 1 12 12 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 3 4 5 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 110.586 110.5767 108.337 110.5835 108.335 108.3363 111.3439 110.7766 110.7852 108.0118 108.0123 107.7737 111.3389 110.7817 110.7819 108.0066 108.0171 107.7775 111.3465 110.7784 110.7787 108.0091 108.0095 107.7813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 6 7 8 6 7 8 6 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 -61.4139 58.8065 178.3592 61.4161 -178.3635 -58.8108 179.9992 -59.7804 59.7723 61.4089 -58.805 -178.3637 -61.4171 178.3689 58.8102 179.9971 59.7831 -59.7756 -61.4166 178.3634 58.8042 61.4149 -58.8051 -178.3644 179.9999 59.7799 -59.7794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74 100 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 14 14 14 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= 990 NPrTT= 4770 LenC2= 988 LenP2D= 3932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 60 RedAO= T EigKep= 5.99D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00407 0.00408 0.00409 0.03825 0.04836 0.04842 0.05497 0.05499 0.05504 0.05586 0.05589 0.05589 0.15291 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16752 0.16762 0.16940 0.29692 0.29700 0.31404 0.34069 0.34158 0.34199 0.34206 0.34216 0.34216 0.34223 0.34228 0.34230 0.34983 RFO step: Lambda=-7.34786039D-07. 1 2 0.00039587 0.00000025 0.00000054 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 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 2.92356 2.92367 2.92366 2.09895 2.09315 2.09094 2.09098 2.09326 2.09091 2.09092 2.09317 2.09093 2.09084 1.93537 1.93527 1.88559 1.93440 1.88566 1.88546 1.92963 1.94243 1.94207 1.88156 1.88178 1.88396 1.92988 1.94226 1.94236 1.88138 1.88121 1.88430 1.92965 1.94197 1.94237 1.88140 1.88174 1.88430 -1.07673 1.01385 3.11583 1.08006 -3.11254 -1.01056 -3.14007 -1.04949 1.05249 1.07883 -1.01159 -3.11409 -1.07847 3.11430 1.01180 -3.14105 1.05171 -1.05078 -1.08076 3.11233 1.01003 1.07660 -1.01350 -3.11580 3.13930 1.04921 -1.05310 0.00007 0.00008 0.00008 -0.00021 -0.00013 -0.00013 -0.00013 -0.00013 -0.00013 -0.00013 -0.00013 -0.00013 -0.00014 0.00002 0.00002 -0.00002 0.00002 -0.00002 -0.00002 -0.00016 0.00004 0.00004 0.00004 0.00004 0.00000 -0.00015 0.00004 0.00004 0.00003 0.00003 0.00000 -0.00016 0.00004 0.00004 0.00004 0.00003 0.00001 -0.00003 -0.00006 0.00001 0.00003 0.00000 0.00006 0.00000 -0.00003 0.00003 0.00003 0.00006 0.00000 -0.00003 0.00000 -0.00006 0.00000 0.00003 -0.00003 -0.00003 0.00000 -0.00006 0.00003 0.00006 0.00000 0.00000 0.00003 -0.00004 0.00028 0.00028 0.00027 -0.00016 -0.00015 0.00000 0.00000 -0.00015 0.00000 0.00000 -0.00015 0.00000 0.00000 0.00030 0.00031 -0.00032 0.00031 -0.00033 -0.00033 0.00002 0.00024 0.00025 -0.00013 -0.00013 -0.00029 0.00002 0.00023 0.00024 -0.00012 -0.00012 -0.00029 0.00002 0.00025 0.00023 -0.00012 -0.00013 -0.00029 -0.00048 -0.00047 -0.00050 0.00036 0.00037 0.00034 -0.00006 -0.00005 -0.00008 0.00039 0.00038 0.00042 -0.00045 -0.00046 -0.00042 -0.00003 -0.00004 0.00000 -0.00033 -0.00035 -0.00032 0.00051 0.00048 0.00052 0.00009 0.00007 0.00010 -0.00018 -0.00017 -0.00014 -0.00038 -0.00018 -0.00038 -0.00038 -0.00017 -0.00038 -0.00038 -0.00018 -0.00038 -0.00039 0.00014 0.00014 -0.00010 0.00010 -0.00017 -0.00014 -0.00116 0.00004 0.00002 0.00016 0.00017 0.00082 -0.00111 0.00006 0.00003 0.00012 0.00012 0.00082 -0.00115 0.00002 0.00004 0.00015 0.00014 0.00085 0.00021 -0.00033 0.00075 0.00054 0.00000 0.00109 0.00040 -0.00014 0.00094 0.00019 0.00073 -0.00037 -0.00017 0.00038 -0.00073 0.00005 0.00059 -0.00052 -0.00047 0.00010 -0.00103 -0.00011 0.00045 -0.00067 -0.00035 0.00022 -0.00091 0.00010 0.00011 0.00013 -0.00055 -0.00032 -0.00038 -0.00038 -0.00032 -0.00038 -0.00038 -0.00033 -0.00037 -0.00039 0.00045 0.00045 -0.00042 0.00041 -0.00050 -0.00047 -0.00114 0.00028 0.00027 0.00003 0.00004 0.00053 -0.00109 0.00030 0.00028 0.00000 0.00000 0.00054 -0.00113 0.00027 0.00028 0.00003 0.00001 0.00056 -0.00027 -0.00080 0.00026 0.00091 0.00038 0.00143 0.00034 -0.00019 0.00086 0.00058 0.00111 0.00004 -0.00062 -0.00008 -0.00115 0.00002 0.00055 -0.00052 -0.00079 -0.00026 -0.00134 0.00040 0.00093 -0.00015 -0.00025 0.00028 -0.00081 2.92366 2.92377 2.92379 2.09840 2.09282 2.09056 2.09060 2.09293 2.09053 2.09054 2.09285 2.09056 2.09045 1.93582 1.93573 1.88517 1.93481 1.88516 1.88500 1.92849 1.94271 1.94234 1.88159 1.88183 1.88449 1.92879 1.94256 1.94263 1.88138 1.88122 1.88484 1.92852 1.94224 1.94264 1.88142 1.88175 1.88487 -1.07700 1.01305 3.11608 1.08097 -3.11217 -1.00913 -3.13973 -1.04968 1.05335 1.07941 -1.01047 -3.11404 -1.07908 3.11422 1.01065 -3.14104 1.05227 -1.05130 -1.08155 3.11208 1.00868 1.07699 -1.01257 -3.11596 3.13905 1.04949 -1.05391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000073 0.001305 0.000396 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.200293e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 2 2 2 3 3 3 4 4 4 2 3 4 5 6 7 8 9 10 11 12 13 14 1.5471 1.5471 1.5471 1.1107 1.1076 1.1065 1.1065 1.1077 1.1065 1.1065 1.1077 1.1065 1.1064 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 2 2 2 3 3 4 1 1 1 6 6 7 1 1 1 9 9 10 1 1 1 12 12 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 3 4 5 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 110.8888 110.883 108.0364 110.833 108.0402 108.0291 110.5595 111.293 111.2722 107.8053 107.8182 107.943 110.5742 111.2835 111.2889 107.7951 107.7855 107.9626 110.5609 111.2668 111.2893 107.7962 107.8157 107.9626 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 6 7 8 6 7 8 6 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 -61.6922 58.0892 178.5238 61.8831 -178.3355 -57.901 -179.9129 -60.1315 60.303 61.8125 -57.9596 -178.424 -61.7915 178.4364 57.9721 -179.9691 60.2588 -60.2055 -61.9228 178.3235 57.8702 61.6845 -58.0692 -178.5225 179.8687 60.1151 -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|-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|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 48.0428 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:14CCCCHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 1.526988 0.000000 1.527152 2.510730 0.000000 1.527048 2.510505 2.510742 0.000000 1.096800 2.142071 2.142188 2.142114 0.000000 2.179190 1.095308 2.784485 2.784263 3.066758 0.000000 2.172023 1.095223 2.755093 3.468765 2.483829 1.772309 0.000000 2.172036 1.095098 3.468913 2.754964 2.483841 1.772214 1.769461 0.000000 2.179346 2.784455 1.095405 2.784511 3.066905 2.610183 3.128146 3.795279 0.000000 2.172157 2.755163 1.095123 3.468905 2.483991 3.128200 2.545604 3.757084 1.772249 0.000000 2.172139 3.468854 1.095097 2.755185 2.483931 3.795251 3.756988 4.315045 1.772345 1.769422 0.000000 2.179279 2.784323 2.784540 1.095311 3.066821 2.610066 3.795219 3.128083 2.610293 3.795320 3.128279 0.000000 2.172101 3.468769 2.755116 1.095226 2.483898 3.795162 4.315000 3.756995 3.128237 3.757073 2.545652 1.772285 0.000000 2.172096 2.754878 3.468985 1.095214 2.483893 3.127955 3.756910 2.545394 3.795380 4.315133 3.757200 1.772279 1.769644 0.000000 7.8346187 7.8332139 4.5546510 -0.60826 -0.60824 -0.49467 -0.40774 -0.37728 -0.37727 -0.33145 -0.33145 -0.30907 -0.27708 -0.27706 -0.27339 0.09439 0.12263 0.12264 0.12955 0.16144 0.16430 0.16433 0.19051 0.19190 0.19192 0.21807 0.21809 0.25470 0.28678 0.28679 0.29143 0.32267 0.32268 0.35583 0.35585 0.37422 0.38152 0.46707 0.49448 0.49453 0.77180 0.89699 0.95827 0.95828 1.03359 1.06238 1.06723 1.06728 1.13977 1.14476 1.14480 1.25436 1.25441 1.32163 22.49952 22.63902 22.63904 22.68051 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 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 -9.89046 -9.86962 -9.86961 -9.86959 -0.72366 -0.60826 -0.60824 -0.49467 -0.40774 -0.37728 -0.37727 -0.33145 -0.33145 -0.30907 -0.27708 -0.27706 -0.27339 0.09439 0.12263 0.12264 0.12955 0.16144 0.16430 0.16433 0.19051 0.19190 0.19192 0.21807 0.21809 0.25470 0.28678 0.28679 0.29143 0.32267 0.32268 0.35583 0.35585 0.37422 0.38152 0.46707 0.49448 0.49453 0.77180 0.89699 0.95827 0.95828 1.03359 1.06238 1.06723 1.06728 1.13977 1.14476 1.14480 1.25436 1.25441 1.32163 22.49952 22.63902 22.63904 22.68051 0.60050 -0.00032 -0.00094 -0.00228 -0.09241 0.00000 0.00000 -0.08198 -0.02248 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00432 -0.04283 0.00005 0.00004 -0.06433 -0.01079 -0.00003 -0.00002 -0.00857 -0.00005 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.01828 0.00000 0.00000 0.00001 -0.00004 -0.02538 -0.00001 0.10780 -0.00016 0.00008 0.01742 0.07300 0.00002 -0.00002 0.09160 0.05064 0.00021 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.05611 -1.02780 0.00001 -0.00111 -1.43099 0.43391 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-0.39289 1.25244 -1.42655 1.09242 -0.45927 0.07681 -1.12798 0.18709 -0.08244 -0.11804 -0.04053 0.06526 -0.00022 -0.00023 -0.00024 -0.00030 0.04610 -0.02592 0.11200 -0.06210 -0.08376 -0.14006 0.04783 0.07153 -0.07642 -0.14766 -0.11307 -0.09027 0.04320 -0.02297 -0.04107 -0.00891 0.00270 0.00793 -0.09120 -0.06703 -0.02480 0.04067 0.04055 -0.03872 -0.00773 0.05731 -0.03616 -0.03338 -0.00779 -0.04193 0.09668 -0.07889 0.09507 0.08370 0.05540 -0.02059 0.04118 0.02579 -0.13799 -0.31983 0.21903 -0.05707 0.33744 -0.21934 -0.59110 0.40541 -0.62628 0.21960 0.63623 0.61329 0.41167 0.26136 0.02172 0.01047 -0.00262 -0.00189 -0.00003 0.00238 0.00264 0.00133 -0.00004 -0.00422 0.01902 -0.03272 -0.05324 -0.09096 0.01460 0.04101 -0.05260 -0.10941 -0.10178 -0.09308 0.02709 -0.70588 -0.06657 -0.24423 0.46400 0.08993 -1.04325 -0.55681 -0.51179 0.69086 0.50376 -1.03033 0.22525 1.09455 -0.36089 -0.55522 0.06082 -0.80304 0.98598 0.08789 -0.08151 -0.01477 1.22129 -0.19951 0.51278 0.41831 -0.75797 0.59519 -1.28251 0.34209 -0.48073 0.38601 1.20701 -0.51886 1.42798 -0.33873 -1.13400 -1.12862 -0.06645 0.18699 -0.08244 -0.11040 0.05835 0.06518 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 H 1S 2S 6 H 1S 2S 7 H 1S 2S 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 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 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 H 1S|2S|6 H 1S|2S|7 H 1S|2S|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 1.17431 0.81425 0.72949 0.50076 0.85805 0.85810 0.90753 0.02754 0.02751 0.15383 1.17424 0.81432 0.72835 0.66853 0.91617 0.88652 0.91489 0.21415 0.14976 0.21441 1.17424 0.81432 0.72834 0.66858 0.88183 0.92085 0.91484 0.13962 0.22433 0.21440 1.17424 0.81432 0.72834 0.66857 0.90597 0.89664 0.91488 0.19212 0.17184 0.21440 0.52229 0.27490 0.51441 0.27984 0.51602 0.27146 0.51607 0.27135 0.51436 0.27992 0.51606 0.27137 0.51607 0.27135 0.51440 0.27983 0.51602 0.27144 0.51603 0.27144 0.0002 0.0001 -0.1189 0.1189 -28.2429 -28.2439 -27.4069 -0.0004 -0.0003 -0.0001 -0.2783 -0.2793 0.5577 -0.0004 -0.0003 -0.0001 -2.0545 -0.9606 -0.4163 2.0563 0.9639 -2.0433 -0.0001 0.0008 -2.0430 0.0007 -207.6697 -207.6439 -59.8582 -0.0007 0.9783 -0.0017 0.4590 -0.0012 0.0001 -69.2187 -45.9499 -45.9445 -0.4587 -0.9815 0.0003 0 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:14CCCCHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 1.547081 0.000000 1.547138 2.548325 0.000000 1.547135 2.548234 2.547514 0.000000 1.110718 2.165927 2.166027 2.165879 0.000000 2.196342 1.107647 2.816350 2.817800 3.095137 0.000000 2.204769 1.106480 2.798105 3.519012 2.520052 1.789053 0.000000 2.204521 1.106499 3.518972 2.796194 2.520873 1.789215 1.789691 0.000000 2.196623 2.817595 1.107704 2.816396 3.095396 2.632471 3.167200 3.838023 0.000000 2.204686 2.796945 1.106462 3.518424 2.520844 3.163809 2.590671 3.813917 1.788968 0.000000 2.204759 3.519044 1.106470 2.796076 2.520579 3.837457 3.814415 4.378999 1.788866 1.789875 0.000000 2.196418 2.818168 2.815300 1.107660 3.095133 2.634820 3.839202 3.165763 2.630816 3.836486 3.162755 0.000000 2.204480 3.518786 2.796503 1.106473 2.519484 3.838829 4.378861 3.812359 3.165215 3.812982 2.588781 1.788954 0.000000 2.204728 2.796200 3.518452 1.106424 2.521257 3.165014 3.812634 2.587855 3.837018 4.378854 3.813155 1.789137 1.789847 0.000000 7.6322957 7.6272222 4.4252410 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= 60 60 60 60 60 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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= 990 NPrTT= 4770 LenC2= 988 LenP2D= 3923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 60 RedAO= T EigKep= 6.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 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= 60 60 60 60 60 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -158.013318376533 -158.068856338588 -0.055537962055 -158.191621865600 -0.122765527011 -158.191968330854 -0.000346465255 -158.192479460435 -0.000511129580 -158.192482203646 -0.000002743211 -158.192482325385 -0.000000121739 -158.192481828930 0.000000496455 -158.192481852716 -0.000000023786 -158.192481852789 -0.000000000073 -158.192481853074 -0.000000000286 -158.192481853092 -0.000000000017 -158.192481853092 0.000000000000 -158.192481853 13 1.574694975731e+02 -6.356199543703e+02 1.851658888580e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2587645. IVT= 30218 IEndB= 30218 NGot= 2818572288 MDV= 2816866706 LenX= 2816866706 LenY= 2816862665 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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.51279196e-05 5.45009680e-05 -4.67940275e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000004223 0.000070249 0.005206748 -0.001440311 0.003887925 -0.003180112 0.003952646 -0.000617354 -0.003169214 -0.002590192 -0.003284222 -0.003232222 -0.000007779 -0.000007970 -0.008294692 0.000120164 -0.000224449 0.007413216 0.003697875 0.006287685 -0.001568926 -0.007097785 0.002015466 -0.001609136 -0.000181998 0.000003703 0.007353183 0.005261752 0.005124204 -0.001596929 0.003593854 -0.006443974 -0.001579665 0.000178459 0.000162362 0.007403816 0.001775340 -0.007072700 -0.001585974 -0.007266247 0.000099077 -0.001560094 0.008294692 0.004018624 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -158.194137615214 -158.194150796618 -0.000013181405 -158.194150617027 0.000000179591 -158.194151114855 -0.000000497828 -158.194151116850 -0.000000001995 -158.194151117043 -0.000000000194 -158.194151117065 -0.000000000022 -158.194151117065 0.000000000000 -158.194151117 8 1.572251064039e+02 -6.320346042474e+02 1.835302513300e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2587645. IVT= 30218 IEndB= 30218 NGot= 2818572288 MDV= 2816866706 LenX= 2816866706 LenY= 2816862665 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= 1830 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 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 -9.896582 -9.874941 -9.874934 -9.874914 -0.715723 -0.604813 -0.604758 -0.492544 -0.403127 -0.373647 -0.373596 -0.329028 -0.328937 -0.309524 -0.277763 -0.277674 -0.271070 0.091513 0.119273 0.119304 0.126047 0.156198 0.160490 0.160663 0.184378 0.188250 0.188268 0.211307 0.211510 0.245640 0.286491 0.286617 0.289253 0.324433 0.324466 0.350867 0.350974 0.372513 0.389830 0.449046 0.483100 0.483174 0.765760 0.883166 0.953138 0.953208 1.029500 1.047377 1.057166 1.057234 1.127458 1.135299 1.135450 1.242584 1.242843 1.313961 22.494883 22.631326 22.631340 22.665275 15.961037 15.956864 15.957133 15.958673 1.327627 1.342802 1.342893 1.277865 0.911208 0.962146 0.962207 0.996407 0.996613 1.051132 1.255347 1.255480 1.097118 0.950817 1.011214 1.011466 1.045409 1.242518 0.841356 0.842428 0.797218 1.054000 1.058911 1.139289 1.136349 1.478803 1.332224 1.334470 1.409830 1.105465 1.105639 1.721283 1.721710 1.338458 0.935386 2.870097 2.329761 2.331117 2.259764 3.057973 3.175656 3.175801 2.824404 2.770319 2.575398 2.575445 2.571065 2.572331 2.572970 2.534473 2.534697 2.681944 57.414180 57.397245 57.397256 57.369908 1.572251064039D+02 PT98.800S 2017-04-14T12:49:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C H H H H H H H H H H -0.051372 -0.681334 -0.681355 -0.681309 0.202807 0.205750 0.212520 0.212583 0.205712 0.212573 0.212586 0.205770 0.212534 0.212535 0.00000 -0.60481 -0.60476 -0.49254 -0.40313 -0.37365 -0.37360 -0.32903 -0.32894 -0.30952 -0.27776 -0.27767 -0.27107 0.09151 0.11927 0.11930 0.12605 0.15620 0.16049 0.16066 0.18438 0.18825 0.18827 0.21131 0.21151 0.24564 0.28649 0.28662 0.28925 0.32443 0.32447 0.35087 0.35097 0.37251 0.38983 0.44905 0.48310 0.48317 0.76576 0.88317 0.95314 0.95321 1.02950 1.04738 1.05717 1.05723 1.12746 1.13530 1.13545 1.24258 1.24284 1.31396 22.49488 22.63133 22.63134 22.66528 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 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 -9.89658 -9.87494 -9.87493 -9.87491 -0.71572 -0.60481 -0.60476 -0.49254 -0.40313 -0.37365 -0.37360 -0.32903 -0.32894 -0.30952 -0.27776 -0.27767 -0.27107 0.09151 0.11927 0.11930 0.12605 0.15620 0.16049 0.16066 0.18438 0.18825 0.18827 0.21131 0.21151 0.24564 0.28649 0.28662 0.28925 0.32443 0.32447 0.35087 0.35097 0.37251 0.38983 0.44905 0.48310 0.48317 0.76576 0.88317 0.95314 0.95321 1.02950 1.04738 1.05717 1.05723 1.12746 1.13530 1.13545 1.24258 1.24284 1.31396 22.49488 22.63133 22.63134 22.66528 0.60055 -0.00007 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-0.14547 0.67984 0.28960 -0.60363 0.00271 0.36731 -0.68400 0.29176 -0.56883 0.29513 0.02200 -0.00824 -0.00541 0.00037 0.00027 -0.00013 -0.00240 0.00298 0.00223 -0.01029 0.02152 -0.03816 0.04141 -0.00152 0.03287 -0.10640 -0.11466 0.00020 0.00127 -0.00508 -0.16307 -0.54634 0.38107 0.56446 0.01167 -0.39705 -0.40723 0.60261 1.32160 0.93570 0.52364 1.00353 1.03377 0.00100 0.15176 0.10640 0.50055 0.03633 -0.17817 0.44269 0.12032 0.20920 0.00170 -0.23093 0.70135 0.54129 -0.50095 0.65171 1.04018 1.13284 0.49663 -1.07273 -0.39810 0.83780 -0.00447 -0.75734 1.40956 -0.09855 0.20047 -0.29093 -0.07208 0.12106 0.07999 0.03673 -0.00023 -0.00005 0.00005 -0.00043 0.04610 -0.05801 0.09823 -0.06330 -0.08244 0.14197 0.04715 0.03603 0.09692 0.14668 -0.13889 0.03409 0.04190 -0.02349 0.03381 -0.03121 0.00696 0.01322 0.10993 0.02265 -0.02437 0.03632 0.04915 -0.03979 -0.01341 -0.05882 -0.03811 -0.02459 -0.01068 -0.06757 0.08921 -0.05286 0.10216 0.08500 -0.05579 -0.01264 0.02289 0.05254 -0.14801 -0.32374 -0.13126 -0.20225 0.31604 -0.24631 -0.68201 -0.15153 0.61916 -0.65775 0.20409 0.50512 -0.52026 0.25440 0.02141 -0.00663 -0.00713 -0.00025 -0.00004 0.00106 -0.00152 0.00317 0.00060 -0.01034 0.01742 -0.03294 -0.05370 0.09373 0.01571 0.03064 0.06217 0.11158 -0.13144 0.04149 0.02733 -0.68158 0.28147 0.05607 0.46752 0.08424 1.05768 0.40412 -0.51200 0.61559 0.63702 -1.04185 0.05731 -1.07361 -0.53976 -0.21942 0.03995 -0.84971 0.88034 -0.12248 -0.28804 -0.00846 -1.20864 -0.17978 0.38956 0.44151 -0.71293 0.61874 0.66996 1.12822 -0.45825 0.41580 1.26901 0.03647 -1.39958 1.11363 -0.39174 -1.07405 0.28512 0.18780 -0.08254 0.06581 0.10161 0.06163 -0.00023 0.00005 0.00004 -0.00043 0.04610 -0.03978 0.10692 -0.06338 -0.08220 -0.14638 0.03250 0.09340 0.04274 -0.14697 0.07260 0.12358 0.04064 -0.02334 -0.04174 0.01998 0.00668 0.01015 -0.05940 -0.09551 -0.02356 0.06123 0.00523 -0.01296 -0.04004 0.05863 -0.03458 -0.02985 -0.01090 0.02814 0.10838 0.00633 -0.11485 0.08523 0.05543 -0.01278 0.05657 0.00899 -0.14752 -0.32367 -0.19075 -0.14773 0.30831 -0.24309 0.54458 0.44402 -0.62275 0.19529 0.65759 0.13435 -0.71335 0.25309 0.02142 -0.00913 -0.00332 -0.00025 -0.00004 -0.00117 -0.00136 0.00320 0.00059 -0.00703 0.01899 -0.03302 -0.05357 -0.09502 0.00603 0.05927 0.03478 -0.11177 0.06197 0.12338 0.02634 -0.68032 -0.05723 0.28446 0.46712 0.05095 -0.74526 -0.85533 -0.50366 0.87024 0.19250 0.07769 -1.03963 1.07216 -0.35911 -0.46467 0.03092 0.45042 1.14057 -0.26028 0.18725 0.00022 1.20881 -0.17868 0.52355 0.26610 -0.71372 0.61906 1.06649 0.76275 -0.44615 0.41061 -0.81801 -0.97625 1.40749 -0.29284 -1.13757 0.38203 1.04386 0.19191 -0.08254 0.11892 0.02091 0.06165 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 H 1S 2S 6 H 1S 2S 7 H 1S 2S 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 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 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 H 1S|2S|6 H 1S|2S|7 H 1S|2S|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 1.17437 0.81427 0.72780 0.52238 0.84777 0.84780 0.89998 0.02809 0.02808 0.15459 1.17429 0.81435 0.72673 0.68120 0.90909 0.87806 0.90766 0.21544 0.15152 0.21498 1.17429 0.81435 0.72672 0.68120 0.87318 0.91402 0.90757 0.14148 0.22552 0.21498 1.17429 0.81435 0.72672 0.68117 0.89851 0.88865 0.90763 0.19360 0.17339 0.21496 0.51672 0.28741 0.50973 0.28792 0.51143 0.27821 0.51142 0.27826 0.50971 0.28795 0.51144 0.27819 0.51143 0.27822 0.50973 0.28792 0.51144 0.27822 0.51145 0.27819 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C H H H H H H H H H H -0.045122 -0.673306 -0.673314 -0.673271 0.195877 0.202350 0.210365 0.210321 0.202341 0.210364 0.210349 0.202352 0.210340 0.210353 0.00000 1.98352026e-04 -3.62676987e-05 -3.77414169e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0005 -0.0001 -0.0959 0.0959 -28.2250 -28.2231 -27.5920 -0.0011 0.0014 -0.0006 -0.2116 -0.2097 0.4214 -0.0011 0.0014 -0.0006 -2.0430 -0.9575 -0.1797 2.0462 0.9555 -2.0274 0.0046 -0.0025 -2.0311 0.0000 -212.6730 -212.7771 -60.8328 0.0241 0.9114 0.0255 0.4523 -0.0258 0.0118 -70.9173 -47.2957 -47.2887 -0.4371 -0.9500 0.0093 0 -158.1941511 1.577E-9 1.347E-4 -0.1573257,-0.1559395,0.3132652,-0.0008133,0.0010321,-0.0004827 C01 [X(C4H10)] 0.0001984 -0.0000363 -0.0377414 @ -0.000006645 0.000017248 0.000221515 -0.000131393 0.000331794 -0.000167588 0.000344908 -0.000053533 -0.000189373 -0.000228702 -0.000287528 -0.000177539 -0.000002474 0.000002672 0.000209043 0.000046584 -0.000097982 -0.000112260 -0.000066042 -0.000094315 0.000085449 0.000108643 -0.000027120 0.000094326 -0.000085095 0.000009356 -0.000132768 -0.000078717 -0.000079807 0.000070169 -0.000053234 0.000101699 0.000062700 0.000068352 0.000071651 -0.000123127 -0.000030474 0.000108066 0.000070395 0.000114290 -0.000002201 0.000089057 48.0428 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:14CCCCHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000006360 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 48.0428 0 1 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:14CCCCHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11820.inp" -scrdir="/scratch/" chk=000006360-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 000006360 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 (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| 0.000385 0.000139 0.006466 0.002453 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.468531e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 133.0850967654 60 136 60 17 17 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:14CCCCHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 1.547081 0.000000 1.547138 2.548325 0.000000 1.547136 2.548234 2.547515 0.000000 1.110717 2.165927 2.166026 2.165879 0.000000 2.196342 1.107647 2.816350 2.817801 3.095137 0.000000 2.204769 1.106480 2.798105 3.519013 2.520052 1.789052 0.000000 2.204522 1.106500 3.518972 2.796194 2.520873 1.789216 1.789692 0.000000 2.196623 2.817596 1.107705 2.816396 3.095395 2.632471 3.167200 3.838023 0.000000 2.204686 2.796945 1.106461 3.518424 2.520843 3.163809 2.590671 3.813918 1.788968 0.000000 2.204759 3.519044 1.106470 2.796076 2.520578 3.837457 3.814415 4.378998 1.788866 1.789874 0.000000 2.196419 2.818169 2.815300 1.107660 3.095132 2.634821 3.839203 3.165763 2.630816 3.836486 3.162754 0.000000 2.204480 3.518786 2.796503 1.106473 2.519484 3.838829 4.378861 3.812358 3.165215 3.812981 2.588781 1.788953 0.000000 2.204727 2.796200 3.518452 1.106423 2.521256 3.165014 3.812634 2.587855 3.837017 4.378853 3.813154 1.789136 1.789846 0.000000 C4H10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:14CCCCHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;;;; 7.6322949 7.6272224 4.4252408 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= 990 NPrTT= 4770 LenC2= 988 LenP2D= 3923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 60 RedAO= T EigKep= 6.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 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= 60 60 60 60 60 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -158.025920755026 -158.077395857797 -0.051475102771 -158.193324131380 -0.115928273583 -158.193597431633 -0.000273300252 -158.194127932422 -0.000530500789 -158.194130415569 -0.000002483147 -158.194130536768 -0.000000121199 -158.194160004446 -0.000029467678 -158.194160037843 -0.000000033397 -158.194160038185 -0.000000000342 -158.194160038493 -0.000000000308 -158.194160038522 -0.000000000029 -158.194160038523 -0.000000000002 -158.194160039 13 1.572250525447e+02 -6.320345199729e+02 1.835302106243e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2587989. IVT= 30562 IEndB= 30562 NGot= 2818572288 MDV= 2816866362 LenX= 2816866362 LenY= 2816862321 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= 1830 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 2818572084 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2566146. 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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.62D-15 2.22D-09 XBig12= 3.39D+01 2.71D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.62D-15 2.22D-09 XBig12= 8.48D-01 2.49D-01. 42 vectors produced by pass 2 Test12= 1.62D-15 2.22D-09 XBig12= 7.28D-04 6.46D-03. 39 vectors produced by pass 3 Test12= 1.62D-15 2.22D-09 XBig12= 6.03D-08 5.49D-05. 8 vectors produced by pass 4 Test12= 1.62D-15 2.22D-09 XBig12= 1.03D-12 2.39D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 173 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 44.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 45.953 -0.001 45.945 -0.003 -0.001 40.757 65.120 -0.001 65.110 -0.008 -0.005 65.623 (Enter /mnt/data/applications/G09/g09/l716.exe) PT101.600S 2017-04-14T12:49:32.000+02:00 -9.89659 -9.87495 -9.87494 -9.87491 -0.71573 -0.60481 -0.60476 -0.49254 -0.40313 -0.37365 -0.37360 -0.32903 -0.32894 -0.30952 -0.27776 -0.27768 -0.27107 0.09151 0.11927 0.11930 0.12605 0.15620 0.16048 0.16066 0.18438 0.18825 0.18827 0.21131 0.21151 0.24564 0.28649 0.28662 0.28925 0.32443 0.32446 0.35085 0.35097 0.37251 0.38983 0.44904 0.48310 0.48317 0.76574 0.88317 0.95314 0.95320 1.02950 1.04738 1.05716 1.05723 1.12746 1.13529 1.13545 1.24259 1.24284 1.31396 22.49488 22.63133 22.63134 22.66527 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C H H H H H H H H H H -0.045114 -0.673297 -0.673320 -0.673315 0.195871 0.202356 0.210368 0.210318 0.202352 0.210361 0.210353 0.202360 0.210341 0.210365 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 C C C C 0.150757 -0.050255 -0.050253 -0.050249 0.00000 -1.30473079e-04 -1.19634973e-04 -3.77566548e-02 4.59534501e+01 -1.24662162e-03 4.59448130e+01 -3.01299036e-03 -1.30145635e-03 4.07573515e+01 -18.6464 -0.0007 -0.0006 0.0006 14.7952 23.3415 187.5326 239.6565 248.8596 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 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 187.5260 239.6530 248.8387 351.1791 357.0445 423.7670 791.1863 908.0644 909.1022 937.5964 967.1265 969.4329 1178.4398 1179.4559 1187.1676 1321.9850 1323.4277 1374.2826 1374.5424 1399.7887 1460.7411 1466.1736 1466.6470 1483.3309 1484.3066 1490.9060 2961.9526 2962.7551 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