Gaussian 09 GINC-KIMIK2032 CBGUSER 000145012 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 262.04823199999987 0 1 AuxInfo=1/0/N:11,12,13,14,15,16,1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)/CRV:1.3,2.3,3.3,4.3/rA:16FFFFFFFFFFC3C3C3C3CC/rB:;;;;;;;;;s1;s2s11;s3s11;s4s12;s5s6s7s13;s8s9s10s14;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11481.inp" -scrdir="/scratch/" chk=000145012.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145012 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 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 1 2 3 4 5 6 7 8 9 10 11 11 12 13 14 11 12 13 14 15 15 15 16 16 16 12 13 14 15 16 1.3534 1.3532 1.3547 1.3547 1.3574 1.3566 1.3574 1.3574 1.3575 1.3566 1.4461 1.3422 1.342 1.4895 1.4896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 12 2 2 11 3 3 11 4 4 12 5 5 5 6 6 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 13 13 11 14 14 11 15 15 12 16 16 6 7 13 7 13 13 9 10 14 10 14 14 116.7502 118.6978 124.552 116.7379 118.6958 124.5662 118.8084 116.4747 124.7169 118.8113 116.4646 124.7241 106.7232 106.6964 111.1968 106.7177 113.9032 111.2013 106.6991 106.7188 111.1957 106.7247 111.1997 113.9012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 13 13 1 1 12 12 2 2 11 11 3 3 3 11 11 11 4 4 4 12 12 12 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 2 14 2 14 3 15 3 15 4 16 4 16 5 6 7 5 6 7 8 9 10 8 9 10 -179.9478 0.037 0.0203 -179.9948 179.9179 -0.0183 -0.0497 -179.9859 -179.9855 -0.0201 0.0299 179.9953 -0.002 120.6262 -118.7496 179.9356 -59.4362 61.188 0.0003 -118.7489 120.6204 -179.9658 61.285 -59.3457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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 16 16 16 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= 4656 NPrTT= 25536 LenC2= 3934 LenP2D= 13405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.61D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00902 0.00904 0.01478 0.01749 0.01750 0.02176 0.02177 0.02852 0.02856 0.10859 0.10915 0.11066 0.11082 0.17797 0.24997 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25058 0.30787 0.33500 0.34251 0.40439 0.44211 0.53400 0.53468 0.53473 0.53511 0.53640 0.53978 0.54037 0.54326 0.54858 0.56740 0.60789 RFO step: Lambda=-1.69671696D-05 EMin= 9.02236206D-03 1 2 3 0.00237177 0.00000531 0.00000000 0.00000322 0.00000025 0.00000025 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 2.63484 2.63483 2.61289 2.61290 2.64896 2.66678 2.67003 2.64895 2.67007 2.66674 2.75562 2.58280 2.58281 2.87386 2.87385 2.00911 2.03797 2.23610 2.00911 2.03797 2.23610 2.12843 2.00062 2.15414 2.12842 2.00062 2.15414 1.88010 1.87862 1.93223 1.86461 1.95291 1.95161 1.87861 1.88011 1.93224 1.86461 1.95158 1.95294 -3.14060 0.00024 0.00011 3.14095 3.14077 0.00086 0.00007 -3.13984 3.14082 0.00094 -0.00001 -3.13988 0.00796 2.10540 -2.08674 -3.13520 -1.03776 1.05328 0.00838 -2.08629 2.10586 -3.13482 1.05370 -1.03734 0.00085 0.00085 -0.00027 -0.00028 -0.00115 0.00013 -0.00043 -0.00115 -0.00044 0.00014 -0.00021 -0.00006 -0.00007 -0.00078 -0.00078 -0.00025 -0.00046 0.00071 -0.00025 -0.00046 0.00071 -0.00028 -0.00002 0.00030 -0.00028 -0.00002 0.00030 -0.00017 -0.00006 0.00020 -0.00007 0.00005 0.00003 -0.00006 -0.00016 0.00020 -0.00007 0.00004 0.00005 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00005 0.00003 -0.00001 -0.00005 0.00003 -0.00005 -0.00002 0.00003 -0.00005 -0.00001 0.00162 0.00162 -0.00012 -0.00012 -0.00034 0.00112 0.00049 -0.00034 0.00049 0.00113 -0.00136 -0.00125 -0.00126 -0.00290 -0.00290 -0.00073 -0.00159 0.00232 -0.00072 -0.00159 0.00232 0.00040 -0.00056 0.00016 0.00040 -0.00055 0.00015 0.00072 0.00036 -0.00024 -0.00003 -0.00055 -0.00018 0.00035 0.00072 -0.00024 -0.00003 -0.00017 -0.00056 -0.00021 0.00005 -0.00012 0.00014 -0.00007 -0.00018 -0.00016 -0.00027 0.00008 -0.00012 -0.00019 -0.00038 -0.00046 -0.00007 -0.00063 -0.00035 0.00003 -0.00052 -0.00049 -0.00067 -0.00012 -0.00031 -0.00049 0.00006 0.00144 0.00144 -0.00026 -0.00026 -0.00210 0.00013 -0.00080 -0.00209 -0.00081 0.00014 -0.00014 0.00076 0.00076 -0.00046 -0.00045 -0.00111 -0.00107 0.00218 -0.00113 -0.00107 0.00220 -0.00170 0.00027 0.00143 -0.00168 0.00026 0.00142 -0.00169 -0.00047 0.00148 -0.00073 0.00049 0.00073 -0.00046 -0.00169 0.00147 -0.00073 0.00073 0.00048 -0.00032 -0.00058 -0.00015 -0.00042 -0.00019 -0.00040 -0.00036 -0.00056 -0.00058 -0.00059 -0.00032 -0.00032 -0.00081 -0.00162 -0.00171 -0.00062 -0.00143 -0.00152 -0.00085 -0.00175 -0.00166 -0.00085 -0.00175 -0.00165 0.00305 0.00306 -0.00038 -0.00039 -0.00243 0.00125 -0.00031 -0.00243 -0.00032 0.00127 -0.00150 -0.00049 -0.00050 -0.00335 -0.00335 -0.00185 -0.00266 0.00450 -0.00185 -0.00266 0.00451 -0.00129 -0.00029 0.00158 -0.00129 -0.00029 0.00158 -0.00097 -0.00011 0.00124 -0.00076 -0.00007 0.00055 -0.00011 -0.00097 0.00123 -0.00076 0.00056 -0.00008 -0.00053 -0.00053 -0.00027 -0.00028 -0.00026 -0.00058 -0.00052 -0.00083 -0.00051 -0.00070 -0.00050 -0.00070 -0.00127 -0.00169 -0.00233 -0.00098 -0.00140 -0.00204 -0.00134 -0.00242 -0.00178 -0.00116 -0.00224 -0.00160 2.63789 2.63789 2.61251 2.61251 2.64652 2.66803 2.66972 2.64652 2.66975 2.66801 2.75412 2.58231 2.58231 2.87050 2.87050 2.00726 2.03531 2.24061 2.00726 2.03531 2.24061 2.12713 2.00033 2.15572 2.12713 2.00033 2.15572 1.87913 1.87850 1.93347 1.86385 1.95285 1.95216 1.87850 1.87914 1.93347 1.86385 1.95214 1.95287 -3.14112 -0.00029 -0.00016 3.14067 3.14050 0.00028 -0.00045 -3.14067 3.14031 0.00024 -0.00051 -3.14059 0.00669 2.10371 -2.08907 -3.13618 -1.03916 1.05124 0.00703 -2.08871 2.10407 -3.13598 1.05147 -1.03894 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001148 0.000356 0.005506 0.002371 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.511790e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 5 6 7 8 9 10 11 11 12 13 14 11 12 13 14 15 15 15 16 16 16 12 13 14 15 16 1.3943 1.3943 1.3827 1.3827 1.4018 1.4112 1.4129 1.4018 1.4129 1.4112 1.4582 1.3668 1.3668 1.5208 1.5208 -DE/DX = 0.0008|-DE/DX = 0.0009|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0011|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0011|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = -0.0008 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 1 12 2 2 11 3 3 11 4 4 12 5 5 5 6 6 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 13 13 11 14 14 11 15 15 12 16 16 6 7 13 7 13 13 9 10 14 10 14 14 115.1135 116.7671 128.1194 115.1137 116.7672 128.119 121.9499 114.6271 123.4229 121.9494 114.6272 123.4233 107.7217 107.6369 110.7088 106.8344 111.8938 111.8192 107.6362 107.7223 110.7091 106.8343 111.8174 111.8955 -DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 1 1 13 13 1 1 12 12 2 2 11 11 3 3 3 11 11 11 4 4 4 12 12 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 2 14 2 14 3 15 3 15 4 16 4 16 5 6 7 5 6 7 8 9 10 8 9 -179.943 0.0137 0.0063 179.9629 179.9528 0.0491 0.0043 -179.8994 179.9555 0.054 -0.0005 -179.902 0.4559 120.6306 -119.5613 -179.634 -59.4593 60.3488 0.4799 -119.5354 120.6568 -179.612 60.3727 -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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.04823199999987 AuxInfo=1/0/N:11,12,13,14,15,16,1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)/CRV:1.3,2.3,3.3,4.3/rA:16FFFFFFFFFFC3C3C3C3CC/rB:;;;;;;;;;s1;s2s11;s3s11;s4s12;s5s6s7s13;s8s9s10s14;/rC:;;;;;;;;;;;;;;;; 0.000000 3.597180 0.000000 3.554103 2.471021 0.000000 2.471688 3.553893 4.953512 0.000000 4.169594 4.933166 2.584757 6.390969 0.000000 2.967203 5.026438 3.395157 5.323973 2.177818 0.000000 2.950755 4.975103 3.350628 5.295103 2.178031 2.177714 0.000000 4.933678 4.169428 6.390527 2.584618 8.396860 7.623212 7.583121 0.000000 4.975717 2.952208 5.295427 3.350686 7.583522 7.389002 7.005189 2.178142 0.000000 5.026827 2.965839 5.322622 3.395029 7.622430 7.115732 7.387716 2.177680 2.177818 0.000000 1.353360 2.384002 2.321401 2.815332 3.625584 3.037128 3.001152 4.811957 4.363246 4.406390 0.000000 2.384264 1.353235 2.815162 2.321305 4.811950 4.406917 4.362584 3.625452 3.001900 3.036466 1.446134 0.000000 2.318962 2.818087 1.354652 4.157528 2.350173 2.386772 2.350211 6.048169 5.322512 5.361275 1.342197 2.468701 0.000000 2.818565 2.318642 4.157139 1.354720 6.048139 5.362199 5.321725 2.350215 2.350328 2.386736 2.468669 1.341977 3.701338 0.000000 2.840615 4.306829 2.419243 5.154458 1.357419 1.356650 1.357388 7.318588 6.731250 6.774931 2.509440 3.859831 1.489501 4.978087 0.000000 4.307382 2.840490 5.153980 2.419233 7.318500 6.775709 6.730656 1.357414 1.357484 1.356561 3.859887 2.509396 4.978071 1.489575 6.348235 0.000000 1.2343786 0.2429562 0.2188316 -24.34168 -24.34121 -24.34121 -24.33960 -24.33958 -10.19929 -10.19927 -10.07650 -10.07629 -10.06685 -10.06683 -1.26616 -1.26606 -1.21206 -1.20508 -1.19824 -1.19610 -1.16916 -1.16908 -1.16837 -1.16819 -0.83430 -0.80489 -0.74570 -0.69325 -0.63548 -0.61337 -0.59337 -0.58655 -0.57206 -0.57124 -0.57117 -0.57020 -0.54670 -0.53776 -0.52164 -0.50707 -0.47082 -0.44950 -0.44556 -0.44094 -0.43627 -0.43352 -0.43346 -0.43290 -0.42700 -0.41295 -0.40722 -0.39981 -0.39950 -0.39928 -0.39692 -0.38124 -0.38026 -0.38017 -0.35459 -0.32476 -0.27274 -0.15399 -0.07783 -0.04453 -0.03209 0.01436 0.06651 0.07296 0.07563 0.08824 0.09405 0.09771 0.11395 0.13468 0.17007 0.17609 0.19965 0.22790 0.23148 0.24206 0.24262 0.25038 0.28179 0.28908 0.29388 0.31837 0.31846 0.34166 0.37139 0.39056 0.39360 0.41282 0.42404 0.43215 0.48054 0.49265 0.63064 0.67771 0.68874 0.69408 0.71211 0.71660 0.73021 0.74148 0.76222 0.78039 0.78608 0.79023 0.81389 0.84276 0.86430 0.87629 0.88894 0.91159 0.92567 0.93543 0.94186 0.95612 0.97112 0.97420 0.98180 0.99465 1.02913 1.07269 1.08662 1.08977 1.10744 1.12337 1.12547 1.15318 1.21434 1.23259 1.76689 1.78442 1.79834 1.81685 1.84711 1.85629 1.87293 1.93100 2.18858 2.20391 22.10584 22.30778 22.34030 22.39524 22.55787 22.62455 52.87680 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1.17423 0.81407 0.76720 0.32164 0.94206 0.71414 0.91776 0.04037 0.01066 0.21209 1.17423 0.81407 0.76719 0.32171 0.94210 0.71412 0.91780 0.04041 0.01065 0.21205 1.17462 0.81388 0.81797 0.24091 0.88983 0.75580 0.73631 0.11145 0.07998 0.07025 1.17462 0.81388 0.81797 0.24092 0.88981 0.75579 0.73630 0.11146 0.07999 0.07025 -0.0001 -0.0006 -0.1085 0.1085 -97.5994 -91.5569 -84.0257 -1.2701 0.0005 0.0004 -6.5387 -0.4962 7.0349 -1.2701 0.0005 0.0004 -0.0052 -0.0064 -0.2430 0.0003 -0.0052 -0.5682 -0.0001 -0.0012 0.1187 0.0181 -3893.2517 -577.9458 -202.8384 9.0849 0.0240 6.8748 -0.0032 0.0189 0.0006 -739.6363 -661.2921 -127.1893 0.0228 -0.0118 -12.6695 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.04823199999987 AuxInfo=1/0/N:11,12,13,14,15,16,1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)/CRV:1.3,2.3,3.3,4.3/rA:16FFFFFFFFFFC3C3C3C3CC/rB:;;;;;;;;;s1;s2s11;s3s11;s4s12;s5s6s7s13;s8s9s10s14;/rC:;;;;;;;;;;;;;;;; 0.000000 3.654347 0.000000 3.644233 2.665655 0.000000 2.665630 3.644236 5.236214 0.000000 4.209348 5.100833 2.593235 6.636557 0.000000 2.923581 5.111324 3.442753 5.463746 2.271722 0.000000 2.937861 5.109115 3.435493 5.473816 2.271886 2.267758 0.000000 5.100819 4.209355 6.636576 2.593245 8.609279 7.737183 7.745111 0.000000 5.109078 2.938276 5.474160 3.435302 7.745259 7.486932 7.133659 2.271889 0.000000 5.111346 2.923194 5.463472 3.442946 7.737071 7.136602 7.486658 2.271710 2.267757 0.000000 1.394297 2.407542 2.404144 2.998703 3.698776 3.055624 3.061765 4.943900 4.444066 4.440526 0.000000 2.407542 1.394294 2.998712 2.404146 4.943902 4.440645 4.443939 3.698779 3.061927 3.055473 1.458211 0.000000 2.351295 2.899725 1.382681 4.365426 2.405284 2.429974 2.430306 6.207608 5.423456 5.417346 1.366759 2.540670 0.000000 2.899718 2.351298 4.365441 1.382685 6.207608 5.417527 5.423252 2.405283 2.430295 2.429978 2.540671 1.366764 3.810473 0.000000 2.832475 4.420352 2.444801 5.349491 1.401768 1.411200 1.412919 7.481996 6.851232 6.848077 2.543733 3.934195 1.520779 5.082554 0.000000 4.420342 2.832487 5.349519 2.444803 7.482006 6.848214 6.851078 1.401763 1.412941 1.411178 3.934196 2.543738 5.082560 1.520775 6.463015 0.000000 1.1602452 0.2330094 0.2097799 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= 151 151 151 151 151 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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= 4656 NPrTT= 25536 LenC2= 3877 LenP2D= 13188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.84D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 151 151 151 151 151 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1225.61517648279 -1225.60902299345 0.006153489333 -1225.79872874457 -0.189705751117 -1225.80019438295 -0.001465638379 -1225.80299087439 -0.002796491446 -1225.80312416442 -0.000133290029 -1225.80312385312 0.000000311305 -1225.80312711368 -0.000003260566 -1225.80330946306 -0.000182349376 -1225.80330951947 -0.000000056407 -1225.80330944166 0.000000077811 -1225.80330967824 -0.000000236582 -1225.80330968226 -0.000000004018 -1225.80330968234 -0.000000000086 -1225.80330968236 -0.000000000018 -1225.80330968236 0.000000000003 -1225.80330968 16 1.222219670433e+03 -5.424422183456e+03 1.718078844681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137502. IVT= 97302 IEndB= 97302 NGot= 939524096 MDV= 856473155 LenX= 856473155 LenY= 856447114 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.09691611e-05 -2.50629466e-04 -4.26823843e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 9 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 0.006139920 0.028902056 -0.000117300 -0.006167261 -0.029029949 -0.000100496 0.008624577 -0.026677131 -0.000091413 -0.008603519 0.026634033 -0.000051181 0.024995121 -0.035016106 -0.000813399 0.002505271 0.026571929 -0.038050443 0.004602846 0.028114411 0.040406854 -0.024998837 0.035011887 -0.000833682 -0.004615104 -0.028040147 0.040358165 -0.002488952 -0.026655352 -0.038060052 -0.009204371 -0.013425237 0.000162365 0.009405395 0.013402551 0.000177445 0.001058126 0.001334556 -0.003315191 -0.001293601 -0.001145766 -0.003386519 -0.011850148 -0.012846912 0.001817192 0.011890535 0.012865178 0.001897653 0.040406854 0.019046608 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1225.82580682137 -1225.82585940710 -0.000052585734 -1225.82587028312 -0.000010876016 -1225.82588915278 -0.000018869659 -1225.82588918836 -0.000000035579 -1225.82588920248 -0.000000014120 -1225.82588920456 -0.000000002083 -1225.82588920463 -0.000000000070 -1225.82588920467 -0.000000000037 -1225.82588920465 0.000000000015 -1225.82588920468 -0.000000000024 -1225.82588920 11 1.220831954112e+03 -5.361894236047e+03 1.687859321779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137502. IVT= 97302 IEndB= 97302 NGot= 939524096 MDV= 856473155 LenX= 856473155 LenY= 856447114 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= 12880 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 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.357240 -24.357239 -24.354222 -24.354221 -24.346300 -24.346299 -24.341860 -24.341853 -24.341277 -24.341269 -10.204745 -10.204729 -10.088486 -10.088302 -10.081634 -10.081622 -1.233006 -1.232852 -1.196291 -1.192069 -1.186541 -1.186176 -1.155207 -1.155087 -1.150514 -1.150496 -0.832436 -0.803379 -0.742514 -0.690996 -0.632198 -0.604099 -0.583325 -0.581147 -0.562495 -0.561143 -0.558957 -0.558227 -0.539797 -0.532587 -0.513677 -0.497039 -0.465621 -0.443295 -0.442388 -0.434293 -0.429278 -0.428556 -0.425415 -0.425012 -0.420887 -0.411085 -0.404569 -0.398842 -0.396668 -0.396535 -0.396269 -0.382456 -0.380547 -0.380442 -0.362552 -0.329644 -0.280471 -0.167902 -0.102064 -0.063095 -0.060237 -0.016347 0.009188 0.009440 0.029243 0.044179 0.055040 0.062017 0.089247 0.101789 0.151053 0.161060 0.199720 0.225206 0.227308 0.233384 0.240041 0.248045 0.270620 0.283897 0.284632 0.289632 0.312727 0.315670 0.367043 0.369576 0.384214 0.406488 0.410936 0.417347 0.462735 0.482719 0.615835 0.672886 0.681282 0.693130 0.709151 0.710764 0.737660 0.740351 0.765873 0.781343 0.784694 0.796548 0.808539 0.820827 0.855429 0.872201 0.896770 0.911585 0.920033 0.930506 0.932978 0.948599 0.959642 0.967721 0.969444 1.022046 1.043900 1.068047 1.080523 1.082558 1.089663 1.108927 1.112201 1.137388 1.177825 1.184539 1.740182 1.754210 1.772625 1.775215 1.820267 1.826637 1.859677 1.932454 2.157257 2.168684 22.091809 22.306327 22.325475 22.385880 22.536233 22.600410 52.860411 52.866217 52.867381 52.871290 52.886477 52.895426 52.906718 52.938707 53.023018 53.026079 37.167293 37.167298 37.167325 37.167342 37.166303 37.166325 37.166688 37.166690 37.166743 37.166745 15.964470 15.966372 15.957204 15.954921 15.955159 15.956516 3.267502 3.270654 3.572112 3.653774 3.701561 3.691161 3.873684 3.877571 3.870135 3.870283 2.206413 2.121565 2.179490 2.465939 2.707480 2.723148 2.469410 2.532705 2.439619 2.770360 2.667970 2.704053 2.574448 2.929529 2.956105 2.019679 2.540604 2.968064 2.981484 3.073238 3.108658 3.119129 3.157213 3.169071 3.223392 3.338304 3.210816 3.324396 3.344070 3.370861 3.382531 3.284219 3.518970 3.523417 3.319415 2.583928 2.334454 2.243353 3.034690 2.518998 3.377920 3.539408 4.320672 4.374852 3.558832 3.399618 3.252595 3.293963 3.059977 3.224861 1.880516 1.695780 1.305964 1.497260 1.894776 1.748223 1.522050 1.986418 2.835608 1.582073 1.407056 2.886262 1.844736 2.090385 1.645681 1.926586 2.038037 1.554628 3.471742 2.808282 2.619480 1.962048 2.595553 2.781018 3.411930 3.170638 2.779804 3.257258 3.353130 3.065637 3.340546 3.330924 3.351939 3.094394 3.200656 3.318730 3.109076 3.058228 3.017463 3.066038 3.120212 3.492767 3.501014 3.117003 3.442228 3.393471 3.284246 3.341774 3.091572 3.122840 3.462903 3.476472 3.455949 3.422655 3.679768 3.492468 3.767026 3.420598 6.290705 6.299179 6.318418 6.319664 6.358999 6.331777 6.419420 6.458614 6.516780 6.509140 57.404434 57.395117 57.386908 57.384767 57.404732 57.391634 135.442949 135.440444 135.441875 135.441379 135.438538 135.437800 135.434949 135.431864 135.430894 135.430839 1.220831954112D+03 PT379S 2017-07-21T22:02:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F F F F F F F F F F C C C C C C -0.119416 -0.119392 -0.114472 -0.114530 -0.116936 -0.121754 -0.124529 -0.116926 -0.124598 -0.121687 0.202234 0.202521 0.085777 0.085666 0.309017 0.309025 0.00000 -24.34630 -24.34186 -24.34185 -24.34128 -24.34127 -10.20474 -10.20473 -10.08849 -10.08830 -10.08163 -10.08162 -1.23301 -1.23285 -1.19629 -1.19207 -1.18654 -1.18618 -1.15521 -1.15509 -1.15051 -1.15050 -0.83244 -0.80338 -0.74251 -0.69100 -0.63220 -0.60410 -0.58333 -0.58115 -0.56249 -0.56114 -0.55896 -0.55823 -0.53980 -0.53259 -0.51368 -0.49704 -0.46562 -0.44329 -0.44239 -0.43429 -0.42928 -0.42856 -0.42541 -0.42501 -0.42089 -0.41108 -0.40457 -0.39884 -0.39667 -0.39654 -0.39627 -0.38246 -0.38055 -0.38044 -0.36255 -0.32964 -0.28047 -0.16790 -0.10206 -0.06310 -0.06024 -0.01635 0.00919 0.00944 0.02924 0.04418 0.05504 0.06202 0.08925 0.10179 0.15105 0.16106 0.19972 0.22521 0.22731 0.23338 0.24004 0.24805 0.27062 0.28390 0.28463 0.28963 0.31273 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0.49575 1.13106 0.86120 1.03410 0.91292 1.40637 1.30182 1.19366 0.49205 0.43094 0.37687 1.13105 0.86120 1.03411 0.91274 1.40675 1.29653 1.19910 0.49183 0.42726 0.37927 1.17439 0.81399 0.77376 0.30463 0.93954 0.69845 0.88522 -0.00800 -0.00445 0.20458 1.17439 0.81399 0.77376 0.30464 0.93954 0.69846 0.88521 -0.00800 -0.00445 0.20458 1.17433 0.81411 0.76604 0.35619 0.92259 0.69942 0.90450 0.01749 0.01142 0.21520 1.17433 0.81411 0.76604 0.35619 0.92259 0.69942 0.90450 0.01749 0.01142 0.21520 1.17482 0.81386 0.81136 0.32232 0.85638 0.73238 0.71142 0.10639 0.07634 0.06937 1.17482 0.81386 0.81136 0.32231 0.85639 0.73238 0.71142 0.10639 0.07634 0.06937 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F F F F F F F F F F C C C C C C -0.134918 -0.134916 -0.118092 -0.118094 -0.128111 -0.139869 -0.140982 -0.128108 -0.140998 -0.139853 0.217889 0.217885 0.118719 0.118720 0.325365 0.325364 0.00000 2.60721166e-06 -1.25439026e-05 -9.16349928e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.0233 0.0233 -98.4899 -92.1472 -84.6468 -2.0260 0.0008 0.0007 -6.7286 -0.3859 7.1145 -2.0260 0.0008 0.0007 -0.0001 -0.0034 -0.1153 -0.0001 -0.0010 -0.2418 0.0001 -0.0011 0.0578 -0.0479 -4066.5004 -608.6285 -215.4282 14.0427 -0.0399 15.8929 0.0166 -0.0341 0.0148 -774.0542 -691.7708 -134.3885 0.0130 -0.0227 -10.1630 0 -1225.8258892 1.321E-9 6.722E-4 -5.0025769,-0.2868886,5.2894655,-1.5062497,0.0005724,0.0005123 C01 [X(C6F10)] 0.0000026 -0.0000125 -0.0091635 @ 0.000174703 0.000837117 0.000003198 -0.000174321 -0.000838534 0.000008065 -0.000088827 0.000280376 -0.000007863 0.000087751 -0.000283101 -0.000006692 -0.000706578 0.000922642 -0.000047314 0.000093053 0.000067231 -0.000104173 -0.000048844 -0.000195331 -0.000383268 0.000705367 -0.000920510 -0.000046378 0.000049633 0.000196958 -0.000388075 -0.000093599 -0.000070007 -0.000109776 -0.000478572 -0.002160796 0.000012566 0.000474600 0.002164304 -0.000000811 0.001063611 0.000803857 -0.000002397 -0.001058114 -0.000802552 -0.000003380 0.000012424 -0.001224580 0.000532414 -0.000012288 0.001222927 0.000543884 262.04823199999987 AuxInfo=1/0/N:11,12,13,14,15,16,1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)/CRV:1.3,2.3,3.3,4.3/rA:16FFFFFFFFFFC3C3C3C3CC/rB:;;;;;;;;;s1;s2s11;s3s11;s4s12;s5s6s7s13;s8s9s10s14;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000145012 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6F10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.04823199999987 0 1 AuxInfo=1/0/N:11,12,13,14,15,16,1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)/CRV:1.3,2.3,3.3,4.3/rA:16FFFFFFFFFFC3C3C3C3CC/rB:;;;;;;;;;s1;s2s11;s3s11;s4s12;s5s6s7s13;s8s9s10s14;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28010.inp" -scrdir="/scratch/" chk=000145012-Freq.chk nprocshared=8 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 000145012 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 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| 0.002161 0.000672 0.025146 0.008111 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.875082e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1227.3770567842 160 384 160 63 63 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.04823199999987 AuxInfo=1/0/N:11,12,13,14,15,16,1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)/CRV:1.3,2.3,3.3,4.3/rA:16FFFFFFFFFFC3C3C3C3CC/rB:;;;;;;;;;s1;s2s11;s3s11;s4s12;s5s6s7s13;s8s9s10s14;/rC:;;;;;;;;;;;;;;;; 0.000000 3.654347 0.000000 3.644234 2.665655 0.000000 2.665629 3.644235 5.236214 0.000000 4.209349 5.100833 2.593235 6.636557 0.000000 2.923581 5.111325 3.442753 5.463745 2.271723 0.000000 2.937862 5.109115 3.435494 5.473815 2.271886 2.267758 0.000000 5.100818 4.209354 6.636577 2.593245 8.609280 7.737183 7.745111 0.000000 5.109078 2.938275 5.474159 3.435302 7.745259 7.486932 7.133659 2.271890 0.000000 5.111346 2.923193 5.463473 3.442947 7.737071 7.136603 7.486658 2.271711 2.267757 0.000000 1.394297 2.407542 2.404145 2.998702 3.698776 3.055625 3.061765 4.943900 4.444065 4.440526 0.000000 2.407541 1.394293 2.998712 2.404146 4.943902 4.440645 4.443938 3.698780 3.061926 3.055473 1.458211 0.000000 2.351295 2.899726 1.382681 4.365426 2.405284 2.429974 2.430306 6.207608 5.423456 5.417346 1.366760 2.540670 0.000000 2.899717 2.351297 4.365440 1.382686 6.207608 5.417527 5.423251 2.405283 2.430295 2.429978 2.540670 1.366764 3.810473 0.000000 2.832475 4.420353 2.444801 5.349490 1.401768 1.411199 1.412919 7.481996 6.851231 6.848077 2.543733 3.934194 1.520778 5.082553 0.000000 4.420341 2.832487 5.349519 2.444803 7.482006 6.848214 6.851078 1.401764 1.412941 1.411179 3.934196 2.543739 5.082560 1.520775 6.463015 0.000000 C6F10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.04823199999987 AuxInfo=1/0/N:11,12,13,14,15,16,1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)/CRV:1.3,2.3,3.3,4.3/rA:16FFFFFFFFFFC3C3C3C3CC/rB:;;;;;;;;;s1;s2s11;s3s11;s4s12;s5s6s7s13;s8s9s10s14;/rC:;;;;;;;;;;;;;;;; 1.1602452 0.2330094 0.2097799 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= 4656 NPrTT= 25536 LenC2= 3877 LenP2D= 13188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.84D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 151 151 151 151 151 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1225.60566192282 -1225.67561957971 -0.069957656881 -1225.82096750587 -0.145347926162 -1225.82222073638 -0.001253230514 -1225.82561447720 -0.003393740820 -1225.82580059053 -0.000186113333 -1225.82580545374 -0.000004863208 -1225.82580886347 -0.000003409727 -1225.82589119811 -0.000082334640 -1225.82589134256 -0.000000144450 -1225.82589134504 -0.000000002484 -1225.82589139783 -0.000000052783 -1225.82589140026 -0.000000002437 -1225.82589140039 -0.000000000125 -1225.82589140046 -0.000000000078 -1225.82589140045 0.000000000017 -1225.82589140 16 1.220831952994e+03 -5.361894212142e+03 1.687859310964e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138078. IVT= 97878 IEndB= 97878 NGot= 2818572288 MDV= 2735520771 LenX= 2735520771 LenY= 2735494730 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= 12880 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 2818571964 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85045444. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.20D-14 1.96D-09 XBig12= 4.42D+02 2.01D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.20D-14 1.96D-09 XBig12= 1.72D+02 4.14D+00. 48 vectors produced by pass 2 Test12= 1.20D-14 1.96D-09 XBig12= 1.41D+00 1.83D-01. 48 vectors produced by pass 3 Test12= 1.20D-14 1.96D-09 XBig12= 6.36D-03 1.13D-02. 48 vectors produced by pass 4 Test12= 1.20D-14 1.96D-09 XBig12= 1.90D-06 1.63D-04. 18 vectors produced by pass 5 Test12= 1.20D-14 1.96D-09 XBig12= 1.69D-09 7.40D-06. 3 vectors produced by pass 6 Test12= 1.20D-14 1.96D-09 XBig12= 7.21D-13 9.52D-08. 1 vectors produced by pass 7 Test12= 1.20D-14 1.96D-09 XBig12= 5.42D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 262 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.978 -16.673 73.061 -0.003 0.003 44.232 256.034 -81.569 170.940 -0.011 0.011 73.958 (Enter /mnt/data/applications/G09/g09/l716.exe) PT424.400S 2017-07-21T22:05:22.000+02:00 -24.35724 -24.35724 -24.35422 -24.35422 -24.34630 -24.34630 -24.34186 -24.34185 -24.34128 -24.34127 -10.20474 -10.20473 -10.08849 -10.08830 -10.08163 -10.08162 -1.23301 -1.23285 -1.19629 -1.19207 -1.18654 -1.18618 -1.15521 -1.15509 -1.15051 -1.15050 -0.83244 -0.80338 -0.74251 -0.69100 -0.63220 -0.60410 -0.58333 -0.58115 -0.56249 -0.56114 -0.55896 -0.55823 -0.53980 -0.53259 -0.51368 -0.49704 -0.46562 -0.44329 -0.44239 -0.43429 -0.42928 -0.42856 -0.42541 -0.42501 -0.42089 -0.41108 -0.40457 -0.39884 -0.39667 -0.39654 -0.39627 -0.38246 -0.38055 -0.38044 -0.36255 -0.32964 -0.28047 -0.16790 -0.10206 -0.06310 -0.06024 -0.01635 0.00919 0.00944 0.02924 0.04418 0.05504 0.06202 0.08925 0.10179 0.15106 0.16106 0.19972 0.22521 0.22731 0.23338 0.24004 0.24805 0.27062 0.28390 0.28463 0.28963 0.31273 0.31567 0.36704 0.36958 0.38421 0.40649 0.41094 0.41735 0.46273 0.48272 0.61583 0.67289 0.68128 0.69313 0.70915 0.71076 0.73766 0.74035 0.76587 0.78134 0.78469 0.79655 0.80854 0.82083 0.85543 0.87220 0.89677 0.91159 0.92003 0.93051 0.93298 0.94860 0.95964 0.96772 0.96944 1.02205 1.04390 1.06805 1.08052 1.08256 1.08966 1.10893 1.11220 1.13739 1.17782 1.18454 1.74018 1.75421 1.77262 1.77521 1.82027 1.82664 1.85968 1.93245 2.15726 2.16868 22.09181 22.30633 22.32547 22.38588 22.53623 22.60041 52.86041 52.86622 52.86738 52.87129 52.88648 52.89543 52.90672 52.93871 53.02302 53.02608 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F F F F F F F F F F C C C C C C -0.134918 -0.134917 -0.118093 -0.118095 -0.128111 -0.139868 -0.140981 -0.128109 -0.140998 -0.139853 0.217884 0.217880 0.118726 0.118727 0.325364 0.325363 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F F F F F F F F F F C C C C C C -0.134918 -0.134917 -0.118093 -0.118095 -0.128111 -0.139868 -0.140981 -0.128109 -0.140998 -0.139853 0.217884 0.217880 0.118726 0.118727 0.325364 0.325363 0.00000 -2.95342264e-06 1.25169229e-05 -9.16304198e-03 1.27978252e+02 -1.66725263e+01 7.30612917e+01 -3.17815555e-03 3.13652092e-03 4.42321472e+01 -14.6930 -7.7647 -0.0006 0.0007 0.0011 3.7317 6.3450 35.6769 37.7529 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 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 -14.6927 35.6764 36.9439 44.1336 78.4369 103.3694 140.8144 204.5250 215.2090 224.4219 231.6654 282.0769 295.9496 301.8575 344.2043 344.7790 399.5601 402.7345 443.1369 453.4261 499.7603 542.2204 542.6105 578.1365 610.4442 615.9544 652.7004 697.6191 711.3594 908.2208 1008.3343 1010.2110 1019.3986 1041.5535 1070.8237 1109.4507 1134.1677 1229.9812 1239.3976 1352.2822 1637.5120 1670.6901 18.6870 18.9195 18.8688 17.3208 17.5159 17.7938 17.6717 17.6761 18.0948 17.7566 17.8537 18.4621 18.5142 18.8612 13.9017 18.4590 17.7977 15.8014 16.3170 17.0052 17.6984 15.7108 14.7000 16.6344 17.2927 13.3445 17.9274 12.2720 16.4081 13.4538 13.0775 13.0772 13.2817 13.0813 12.9069 13.4292 13.8471 12.3800 12.5273 12.3324 12.0604 12.0430 0.0024 0.0142 0.0152 0.0199 0.0635 0.1120 0.2065 0.4356 0.4938 0.5269 0.5645 0.8655 0.9554 1.0126 0.9704 1.2928 1.6741 1.5100 1.8879 2.0599 2.6044 2.7215 2.5500 3.2758 3.7967 2.9830 4.4998 3.5189 4.8920 6.5385 7.8340 7.8630 8.1319 8.3611 8.7198 9.7391 10.4945 11.0348 11.3378 13.2872 19.0537 19.8051 0.0259 0.1664 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