Gaussian 09 GINC-KIMIK2025 CBGUSER 000287351 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 84.0749 0 1 AuxInfo=1/0/N:7,2,3,4,6,5,1/E:(2,3,4)/CRV:1.3,5.2,6.3/rA:19CCCCC3C2C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17636.inp" -scrdir="/scratch/" chk=000287351.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000287351 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 2 3 4 5 8 9 10 11 12 13 14 15 16 6 17 7 18 19 1.5415 1.5414 1.5389 1.5218 1.0943 1.0952 1.0944 1.0952 1.0944 1.0942 1.0941 1.0953 1.0953 1.3032 1.0925 1.3001 1.0821 1.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 8 8 9 1 1 1 11 11 12 1 1 1 14 14 15 1 1 6 6 6 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 7 7 7 3 4 5 4 5 5 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 6 17 17 18 19 19 109.9834 109.5233 108.1355 109.5173 108.1327 111.5225 111.7418 111.1538 111.2705 107.432 107.4595 107.5709 111.1499 111.2656 111.7395 107.5741 107.4363 107.464 111.4535 111.3976 111.3978 107.5398 107.5425 107.2918 124.9943 114.5082 120.4975 123.307 123.3154 113.3775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 5 5 6 6 7 7 15 15 -1 -2 180.6437 estimate D2E/DX2|estimate D2E/DX2 180.2211 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 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 2 2 3 3 4 4 1 1 17 17 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 1 1 1 1 1 1 5 5 5 5 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 7 7 7 7 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 6 17 6 17 6 17 18 19 18 19 57.4427 177.4514 -62.6811 177.8485 -62.1428 57.7247 -60.4342 59.5745 179.4421 -177.4521 62.6823 -57.4422 62.1385 -57.727 -177.8515 -59.5735 -179.4391 60.4364 -60.349 179.5346 59.771 60.3403 -59.7762 -179.5397 179.9919 59.8755 -59.8881 -120.4684 59.5347 120.4755 -59.5215 0.0081 -179.9888 90.2254 -90.2637 -89.7741 89.7368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 2211 NPrTT= 10914 LenC2= 2177 LenP2D= 8124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.45D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00251 0.00293 0.00474 0.01512 0.02089 0.02748 0.03235 0.04610 0.05115 0.05437 0.05444 0.05447 0.05492 0.05506 0.05522 0.05596 0.08330 0.10438 0.14946 0.15325 0.15377 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16014 0.16066 0.16098 0.16163 0.21807 0.28147 0.28432 0.28570 0.29996 0.33384 0.34206 0.34212 0.34218 0.34268 0.34316 0.34327 0.34336 0.34383 0.34505 0.35347 0.35747 0.66527 0.67500 RFO step: Lambda=-7.84244301D-07. 1 2 3 0.00264778 0.00000687 0.00000000 0.00000399 0.00000174 0.00000174 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.94141 2.94145 2.92324 2.90582 2.09070 2.08805 2.09112 2.08797 2.09106 2.09067 2.08975 2.08821 2.08826 2.51519 2.08423 2.51645 2.07422 2.07422 1.90603 1.91580 1.88789 1.91620 1.88774 1.94942 1.94019 1.93536 1.92554 1.88531 1.88455 1.89118 1.93525 1.92593 1.94031 1.89147 1.88523 1.88393 1.92343 1.93922 1.93869 1.89013 1.88962 1.88107 2.20991 2.00755 2.06569 2.12246 2.12235 2.03835 3.14491 3.14372 1.04800 -3.13753 -1.04218 -3.13364 -1.03598 1.05936 -1.00268 1.09498 -3.09286 3.13561 1.03972 -1.05001 1.03432 -1.06158 3.13188 -1.09680 3.09049 1.00076 -1.04668 3.14136 1.04749 1.04869 -1.04646 -3.14033 -3.14055 1.04749 -1.04638 -2.11831 1.03295 2.10248 -1.02944 -0.00811 -3.14004 1.57823 -1.57394 -1.57388 1.55714 -0.00001 -0.00003 0.00000 -0.00008 0.00002 0.00002 0.00001 0.00003 -0.00001 0.00003 0.00000 0.00003 0.00003 -0.00003 0.00001 -0.00005 0.00003 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00006 0.00000 -0.00006 -0.00007 -0.00011 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00007 -0.00007 0.00006 -0.00008 0.00006 -0.00008 -0.00005 0.00000 0.00014 0.00019 0.00005 0.00000 -0.00006 0.00023 0.00010 0.00005 0.00017 0.00007 0.00015 0.00010 0.00015 0.00006 0.00006 0.00000 0.00007 0.00002 0.00019 0.00018 0.00009 0.00024 -0.00018 0.00027 -0.00028 -0.00015 -0.00005 -0.00009 -0.00018 0.00009 0.00004 0.00020 -0.00005 -0.00025 -0.00005 0.00021 0.00012 0.00004 -0.00028 -0.00011 -0.00014 0.00023 0.00021 0.00012 -0.00020 0.00018 0.00003 0.00000 -0.00007 0.00005 -0.00079 -0.00125 0.00153 0.00155 0.00162 0.00207 0.00209 0.00216 0.00192 0.00194 0.00201 -0.00161 -0.00167 -0.00153 -0.00213 -0.00219 -0.00205 -0.00194 -0.00200 -0.00186 0.00026 0.00023 0.00024 0.00069 0.00066 0.00068 0.00042 0.00039 0.00041 0.00431 -0.00437 0.00446 -0.00423 0.00440 -0.00429 -0.00209 -0.00176 0.00742 0.00775 -0.00013 -0.00011 0.00003 -0.00029 -0.00006 0.00000 -0.00018 -0.00002 -0.00016 -0.00006 -0.00016 -0.00001 -0.00001 -0.00006 -0.00008 -0.00014 -0.00012 -0.00012 0.00012 -0.00022 0.00014 -0.00022 0.00016 0.00004 0.00013 0.00018 0.00019 -0.00013 -0.00010 -0.00031 0.00014 0.00023 0.00015 -0.00031 -0.00015 -0.00008 0.00024 0.00019 0.00021 -0.00024 -0.00024 -0.00020 0.00005 -0.00036 0.00031 0.00034 0.00035 -0.00068 -0.00035 0.00017 0.00018 0.00022 0.00009 -0.00016 -0.00011 -0.00025 -0.00016 -0.00012 -0.00025 0.00018 0.00033 0.00018 0.00051 0.00066 0.00051 0.00050 0.00065 0.00050 -0.00021 -0.00019 -0.00021 -0.00034 -0.00032 -0.00034 -0.00026 -0.00024 -0.00026 0.00001 -0.00048 -0.00030 -0.00078 -0.00016 -0.00064 -0.00083 0.00094 -0.00051 0.00126 -0.00009 -0.00010 -0.00003 -0.00006 0.00004 0.00004 -0.00001 0.00005 -0.00001 0.00005 -0.00001 0.00005 0.00005 -0.00006 -0.00001 -0.00012 0.00007 0.00006 0.00021 0.00002 -0.00004 0.00005 -0.00011 -0.00012 0.00008 0.00009 0.00002 -0.00003 -0.00006 -0.00011 0.00008 -0.00002 0.00010 -0.00010 -0.00004 -0.00004 -0.00004 0.00009 0.00007 -0.00001 -0.00003 -0.00008 -0.00014 -0.00017 0.00035 0.00035 0.00028 -0.00062 -0.00114 -0.00107 0.00171 0.00177 0.00171 0.00191 0.00198 0.00192 0.00175 0.00182 0.00176 -0.00143 -0.00134 -0.00135 -0.00162 -0.00153 -0.00154 -0.00143 -0.00135 -0.00135 0.00005 0.00003 0.00003 0.00035 0.00034 0.00033 0.00016 0.00015 0.00015 0.00432 -0.00485 0.00416 -0.00501 0.00424 -0.00492 -0.00293 -0.00081 0.00690 0.00901 2.94132 2.94135 2.92321 2.90575 2.09074 2.08809 2.09112 2.08801 2.09105 2.09072 2.08974 2.08826 2.08831 2.51513 2.08422 2.51633 2.07429 2.07428 1.90623 1.91582 1.88784 1.91625 1.88762 1.94930 1.94028 1.93545 1.92556 1.88528 1.88450 1.89107 1.93534 1.92591 1.94041 1.89137 1.88519 1.88389 1.92339 1.93930 1.93876 1.89012 1.88959 1.88098 2.20978 2.00738 2.06603 2.12281 2.12263 2.03773 3.14377 3.14264 1.04971 -3.13575 -1.04047 -3.13173 -1.03400 1.06128 -1.00092 1.09680 -3.09110 3.13418 1.03838 -1.05136 1.03270 -1.06311 3.13034 -1.09823 3.08914 0.99941 -1.04663 3.14139 1.04752 1.04903 -1.04613 -3.14000 -3.14039 1.04764 -1.04623 -2.11400 1.02810 2.10664 -1.03445 -0.00387 3.13823 1.57530 -1.57475 -1.56698 1.56616 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000040 0.007435 0.002649 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.642209e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 2 3 4 5 8 9 10 11 12 13 14 15 16 6 17 7 18 19 1.5565 1.5566 1.5469 1.5377 1.1064 1.1049 1.1066 1.1049 1.1065 1.1063 1.1058 1.105 1.1051 1.331 1.1029 1.3316 1.0976 1.0976 -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 = 0.0|-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 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 2 2 2 3 3 4 1 1 1 8 8 9 1 1 1 11 11 12 1 1 1 14 14 15 1 1 6 6 6 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 7 7 7 3 4 5 4 5 5 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 6 17 17 18 19 19 109.2073 109.767 108.1679 109.79 108.1594 111.6936 111.165 110.8882 110.3253 108.0203 107.977 108.3564 110.8819 110.3475 111.1716 108.3733 108.0157 107.9412 110.2045 111.1089 111.0785 108.2966 108.2673 107.7772 126.6185 115.0241 118.3551 121.6079 121.6016 116.7889 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A31 5 6 7 15 -1 180.1901 -DE/DX|=|-0.0001 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 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 2 2 3 3 4 4 1 1 17 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 1 1 1 1 1 1 5 5 5 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 7 7 7 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 6 17 6 17 6 17 18 19 18 60.0461 -179.767 -59.7126 -179.5444 -59.3574 60.6969 -57.4491 62.7378 -177.2078 179.6575 59.5715 -60.1613 59.262 -60.8239 179.4433 -62.8419 177.0721 57.3393 -59.9702 179.9866 60.0167 60.0853 -59.958 -179.9279 -179.9402 60.0166 -59.9533 -121.3703 59.1839 120.4633 -58.9825 -0.4649 180.0892 90.4259 -90.1799 -90.1767 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 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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 1.17438 0.81404 0.73483 0.46224 0.84823 0.86500 0.86022 0.01436 -0.03313 0.00410 1.17425 0.81425 0.72780 0.68644 0.90717 0.92226 0.88609 0.21011 0.21962 0.16674 1.17425 0.81425 0.72782 0.68639 0.90872 0.91965 0.88717 0.21290 0.21449 0.16905 1.17423 0.81426 0.72575 0.70274 0.92557 0.86620 0.92870 0.21695 0.13969 0.23620 1.17434 0.81408 0.74477 0.45853 0.90654 0.92448 0.80839 0.03267 0.16824 0.26018 1.17464 0.81377 0.78058 0.29061 0.95389 0.78618 0.78378 -0.02064 0.09380 0.16584 1.17427 0.81427 0.74119 0.55988 0.91247 0.83224 0.94395 0.16522 0.27854 0.22126 0.51626 0.27237 0.51441 0.25744 0.51532 0.26754 0.51442 0.25743 0.51533 0.26754 0.51626 0.27236 0.51588 0.27494 0.51417 0.26479 0.51417 0.26480 0.51136 0.25560 0.51257 0.25530 0.51261 0.25520 -0.4994 -0.0918 0.0114 0.5079 -42.6612 -44.5977 -44.8731 -1.5634 0.0590 0.0079 1.3828 -0.5537 -0.8291 -1.5634 0.0590 0.0079 21.5645 9.9638 1.2532 0.4887 -6.6852 0.7329 8.1563 -1.0731 -0.1849 0.5026 -758.5454 -232.5309 -231.1777 -3.5883 3.4346 11.3948 -0.6547 3.1978 0.4665 -177.9452 -167.2429 -79.9781 0.7249 0.8275 1.1476 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:7,2,3,4,6,5,1/E:(2,3,4)/CRV:1.3,5.2,6.3/rA:19CCCCC3C2C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.556526 0.000000 1.556550 2.537669 0.000000 1.546913 2.538569 2.538947 0.000000 1.537692 2.505962 2.505845 2.552637 0.000000 2.564679 3.592831 3.586740 2.926787 1.330980 0.000000 3.788257 4.806321 4.796662 3.766789 2.662624 1.331649 0.000000 2.211403 1.106352 2.793203 3.511924 2.740133 3.962107 5.238635 0.000000 2.206833 1.104947 3.510756 2.787824 2.779065 3.569277 4.617551 1.789209 0.000000 2.200873 1.106575 2.777764 2.790861 3.478224 4.540875 5.719639 1.790034 1.793193 0.000000 2.206741 3.510658 1.104904 2.787408 2.779684 3.559345 4.600720 3.814056 4.375750 3.795402 0.000000 2.201151 2.776928 1.106540 2.792695 3.478229 4.536628 5.712373 3.134515 3.795431 2.557145 1.793320 0.000000 2.211498 2.794250 1.106337 3.512237 2.739192 3.955386 5.228385 2.593291 3.814490 3.137593 1.789110 1.789587 0.000000 2.190310 2.780181 2.781595 1.105847 3.510018 4.023315 4.861695 3.801341 3.131561 2.574483 3.132264 2.577680 3.802897 0.000000 2.201200 3.512229 2.793975 1.105032 2.819315 2.873985 3.484438 4.377328 3.808697 3.808375 2.586524 3.154426 3.811914 1.791997 0.000000 2.200836 2.793540 3.512304 1.105059 2.818363 2.878129 3.492631 3.811794 2.586858 3.152528 3.808063 3.810056 4.377208 1.791687 1.785473 0.000000 2.239583 2.805277 2.803531 3.545940 1.102929 2.093405 3.329513 2.581363 3.170065 3.819510 3.168696 3.817644 2.578511 4.399093 3.848877 3.848729 0.000000 4.438145 5.208825 5.635799 4.312461 3.370454 2.123723 1.097630 5.665684 4.788614 6.128613 5.560569 6.499102 6.067750 5.370556 4.178319 3.767210 3.995325 0.000000 4.436286 5.642200 5.193841 4.314896 3.369725 2.123659 1.097629 6.072759 5.575599 6.503080 4.765993 6.116109 5.647944 5.372036 3.762894 4.191550 3.990780 1.869650 0.000000 4.2590175 1.5407891 1.5315272 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2211 NPrTT= 10914 LenC2= 2171 LenP2D= 8086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.50D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -273.266564924059 -273.340975463688 -0.074410539629 -273.477905309122 -0.136929845434 -273.479853752970 -0.001948443847 -273.484761106155 -0.004907353186 -273.484969068523 -0.000207962368 -273.484971466148 -0.000002397625 -273.484973539653 -0.000002073505 -273.484992139960 -0.000018600307 -273.484992317841 -0.000000177880 -273.484992296309 0.000000021532 -273.484992334313 -0.000000038005 -273.484992336141 -0.000000001828 -273.484992336164 -0.000000000022 -273.484992336164 0.000000000000 -273.484992336 15 2.722792132795e+02 -1.222802405907e+03 3.824556758831e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10951390. IVT= 46224 IEndB= 46224 NGot= 939524096 MDV= 929507528 LenX= 929507528 LenY= 929498251 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.96462413e-01 -3.61124573e-02 4.48189487e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.003311620 -0.004758118 0.000332994 -0.000599375 0.000010181 -0.002265382 -0.000494290 0.000235864 0.002235406 0.001842447 -0.000301727 -0.000006701 -0.024843699 0.008245727 -0.000108858 -0.001074249 0.005713328 -0.000275878 0.029581239 -0.013035841 0.000230724 -0.001164861 0.008138137 0.000297460 0.004056409 -0.002027216 -0.004950359 -0.006783835 -0.004282026 0.001396008 0.004205148 -0.001477678 0.005020172 -0.006849868 -0.004383892 -0.000732267 -0.001209233 0.008058238 -0.001087554 -0.007807258 -0.002004491 0.000176358 0.003772255 -0.000718811 0.005442913 0.003600605 -0.001281255 -0.005464611 0.000970778 0.006454938 -0.000355344 0.002884248 -0.001893993 -0.011476809 0.003225158 -0.000691365 0.011591727 0.029581239 0.006826079 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -273.489051966314 -273.489157534851 -0.000105568537 -273.489157491437 0.000000043414 -273.489145020506 0.000012470931 -273.489145005806 0.000000014700 -273.489145178164 -0.000000172357 -273.489145216833 -0.000000038669 -273.489145217126 -0.000000000294 -273.489145217162 -0.000000000036 -273.489145217176 -0.000000000014 -273.489145217180 -0.000000000004 -273.489145217 11 2.718582543202e+02 -1.214775682603e+03 3.786968255448e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10950455. IVT= 46224 IEndB= 46224 NGot= 939524096 MDV= 929507528 LenX= 929507528 LenY= 929498251 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= 4465 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.920788 -9.915311 -9.905624 -9.901304 -9.881645 -9.881605 -9.876459 -0.749160 -0.694122 -0.623390 -0.612614 -0.611635 -0.503314 -0.447257 -0.407452 -0.405947 -0.390199 -0.379822 -0.366954 -0.340129 -0.328077 -0.314076 -0.300729 -0.288294 -0.283010 -0.224909 -0.215095 -0.017799 -0.007191 0.089377 0.106047 0.117693 0.126642 0.128257 0.140184 0.156631 0.166723 0.167503 0.171416 0.178757 0.183135 0.214516 0.216241 0.217762 0.238686 0.253421 0.254272 0.268561 0.292661 0.298575 0.303407 0.303952 0.330653 0.336741 0.359695 0.376229 0.387526 0.399366 0.425241 0.428025 0.437542 0.466891 0.496397 0.504471 0.538810 0.585847 0.642072 0.673809 0.836510 0.862620 0.886630 0.938006 0.955144 0.981101 0.999598 1.055602 1.087061 1.099907 1.118963 1.143235 1.153726 1.175243 1.189988 1.270296 1.285048 1.302085 1.375065 22.356198 22.537251 22.633841 22.637103 22.656301 22.678610 22.748483 15.961221 15.953386 15.956076 15.956658 15.956578 15.957003 15.956597 1.400447 1.613324 1.544033 1.339575 1.333062 1.429143 1.260819 1.190131 0.962963 0.953148 0.984372 1.026128 0.986963 1.070437 1.055700 1.239628 1.207232 1.279659 1.152636 1.202209 1.384129 1.443026 1.014127 1.096777 1.105427 1.068605 1.117588 1.304474 0.967985 0.942815 0.998957 1.042114 0.772424 0.864440 1.276278 1.069918 1.147906 1.443181 1.135727 1.591192 1.349113 1.089505 1.056088 1.721603 1.564717 1.430206 1.795257 2.091966 1.631799 1.069054 1.990149 2.297098 1.987401 1.353946 1.993663 1.804401 2.044285 1.511563 1.656491 1.763131 2.265300 3.322081 3.594107 3.290529 3.254774 3.187775 2.999239 2.899653 2.684401 2.637727 2.729340 2.583295 2.585128 2.610248 2.544041 2.676685 2.858323 2.601496 2.586778 3.059184 57.386944 57.407348 57.398465 57.398053 57.398424 57.376052 57.410234 2.718582543202D+02 PT477S 2018-04-15T12:33:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C C H H H H H H H H H H H H 0.255738 -0.714729 -0.714677 -0.730290 -0.292225 0.177551 -0.643289 0.211370 0.228142 0.217141 0.228146 0.217134 0.211377 0.209176 0.221037 0.221036 0.233039 0.232135 0.232190 0.00000 -9.88160 -9.87646 -0.74916 -0.69412 -0.62339 -0.61261 -0.61163 -0.50331 -0.44726 -0.40745 -0.40595 -0.39020 -0.37982 -0.36695 -0.34013 -0.32808 -0.31408 -0.30073 -0.28829 -0.28301 -0.22491 -0.21510 -0.01780 -0.00719 0.08938 0.10605 0.11769 0.12664 0.12826 0.14018 0.15663 0.16672 0.16750 0.17142 0.17876 0.18314 0.21452 0.21624 0.21776 0.23869 0.25342 0.25427 0.26856 0.29266 0.29857 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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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 1.17442 0.81404 0.73322 0.48082 0.83887 0.86048 0.85384 0.02675 -0.03411 0.00618 1.17429 0.81428 0.72646 0.69609 0.89869 0.91546 0.88006 0.20490 0.21814 0.16730 1.17429 0.81428 0.72648 0.69605 0.90070 0.91269 0.88081 0.20818 0.21281 0.16944 1.17426 0.81428 0.72458 0.71026 0.91959 0.86001 0.92374 0.20984 0.13751 0.23688 1.17439 0.81411 0.74545 0.47663 0.89307 0.91561 0.80040 0.02815 0.15534 0.26865 1.17469 0.81384 0.78076 0.33568 0.94250 0.77032 0.77409 -0.02911 0.11317 0.17891 1.17433 0.81430 0.74148 0.57988 0.89698 0.81913 0.93549 0.16125 0.28521 0.21481 0.51148 0.28020 0.51060 0.26521 0.51057 0.27843 0.51062 0.26520 0.51058 0.27833 0.51148 0.28016 0.51116 0.28587 0.51021 0.27174 0.51020 0.27187 0.50724 0.26922 0.50592 0.26571 0.50591 0.26569 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C C H H H H H H H H H H H H 0.245493 -0.695655 -0.695732 -0.710953 -0.271824 0.145145 -0.622878 0.208324 0.224186 0.210997 0.224177 0.211086 0.208364 0.202979 0.218055 0.217927 0.223537 0.228373 0.228398 0.00000 -2.16985657e-01 -3.06829657e-02 7.85893369e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5515 -0.0780 0.0200 0.5574 -42.7919 -44.9355 -45.0423 -1.4959 0.0721 0.0292 1.4647 -0.6789 -0.7857 -1.4959 0.0721 0.0292 20.2225 10.6350 1.3882 -0.1512 -6.5969 0.8462 8.4297 -1.2153 -0.2036 0.5734 -793.0263 -237.0568 -233.7270 -5.1724 3.2401 8.6148 -0.5588 3.1219 0.5331 -186.9713 -173.1104 -80.9792 0.9736 0.7646 0.2060 0 -273.4891452 2.803E-9 9.075E-5 1.0889369,-0.5047547,-0.5841821,-1.1122021,0.0536266,0.0217205 C01 [X(C7H12)] -0.2169857 -0.030683 0.0078589 @ -0.000038173 0.000036530 -0.000105272 0.000023697 -0.000005490 0.000039403 0.000047265 -0.000016457 -0.000037211 0.000001772 0.000039677 -0.000011146 -0.000030163 -0.000076269 0.000535622 0.000045996 0.000055756 -0.000000520 -0.000132784 0.000065781 -0.000106355 0.000009002 0.000031066 -0.000004533 -0.000003085 -0.000000632 -0.000024161 -0.000007499 0.000015287 -0.000005472 0.000000182 -0.000024060 0.000030163 0.000003189 0.000002646 -0.000010278 -0.000000759 0.000027652 0.000018446 -0.000009649 0.000005730 -0.000017680 0.000013008 -0.000020841 0.000006627 0.000016850 -0.000012439 -0.000026474 -0.000014703 -0.000010925 -0.000290981 0.000082789 0.000015721 0.000002505 -0.000006934 -0.000128732 0.000007318 84.0749 AuxInfo=1/0/N:7,2,3,4,6,5,1/E:(2,3,4)/CRV:1.3,5.2,6.3/rA:19CCCCC3C2C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000287351 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 84.0749 0 1 AuxInfo=1/0/N:7,2,3,4,6,5,1/E:(2,3,4)/CRV:1.3,5.2,6.3/rA:19CCCCC3C2C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18151.inp" -scrdir="/scratch/" chk=000287351-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000287351 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 (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| 0.000512 0.000094 0.027055 0.005720 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.000721e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 290.7314379204 94 216 94 27 27 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:7,2,3,4,6,5,1/E:(2,3,4)/CRV:1.3,5.2,6.3/rA:19CCCCC3C2C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.556526 0.000000 1.556550 2.537669 0.000000 1.546913 2.538570 2.538947 0.000000 1.537692 2.505962 2.505845 2.552637 0.000000 2.564679 3.592831 3.586740 2.926787 1.330980 0.000000 3.788258 4.806322 4.796662 3.766789 2.662624 1.331650 0.000000 2.211403 1.106351 2.793203 3.511924 2.740134 3.962107 5.238636 0.000000 2.206833 1.104947 3.510756 2.787824 2.779065 3.569277 4.617552 1.789209 0.000000 2.200873 1.106575 2.777765 2.790861 3.478225 4.540875 5.719639 1.790034 1.793193 0.000000 2.206742 3.510659 1.104904 2.787408 2.779684 3.559345 4.600721 3.814057 4.375751 3.795403 0.000000 2.201152 2.776928 1.106540 2.792695 3.478229 4.536628 5.712373 3.134515 3.795431 2.557145 1.793321 0.000000 2.211499 2.794251 1.106338 3.512237 2.739193 3.955386 5.228385 2.593291 3.814490 3.137593 1.789110 1.789588 0.000000 2.190310 2.780181 2.781594 1.105848 3.510019 4.023315 4.861695 3.801341 3.131561 2.574483 3.132264 2.577679 3.802897 0.000000 2.201200 3.512229 2.793974 1.105032 2.819315 2.873985 3.484438 4.377328 3.808696 3.808375 2.586524 3.154426 3.811914 1.791997 0.000000 2.200836 2.793541 3.512304 1.105059 2.818363 2.878129 3.492632 3.811794 2.586858 3.152528 3.808062 3.810056 4.377208 1.791687 1.785472 0.000000 2.239583 2.805278 2.803531 3.545941 1.102929 2.093405 3.329513 2.581363 3.170065 3.819510 3.168697 3.817644 2.578512 4.399094 3.848877 3.848730 0.000000 4.438144 5.208825 5.635799 4.312461 3.370454 2.123723 1.097629 5.665684 4.788614 6.128613 5.560569 6.499102 6.067751 5.370556 4.178318 3.767210 3.995325 0.000000 4.436286 5.642201 5.193841 4.314896 3.369725 2.123659 1.097629 6.072760 5.575599 6.503080 4.765993 6.116109 5.647944 5.372036 3.762893 4.191550 3.990781 1.869650 0.000000 C7H12 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 84.0749 AuxInfo=1/0/N:7,2,3,4,6,5,1/E:(2,3,4)/CRV:1.3,5.2,6.3/rA:19CCCCC3C2C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 4.2590167 1.5407889 1.5315271 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= 2211 NPrTT= 10914 LenC2= 2171 LenP2D= 8086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.50D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -273.285199967489 -273.352231189308 -0.067031221818 -273.480198715919 -0.127967526612 -273.483039797040 -0.002841081121 -273.488984070546 -0.005944273506 -273.489198135117 -0.000214064572 -273.489199925810 -0.000001790692 -273.489202048757 -0.000002122947 -273.489122945786 0.000079102971 -273.489123095840 -0.000000150055 -273.489123056320 0.000000039520 -273.489123118890 -0.000000062570 -273.489123120531 -0.000000001641 -273.489123120566 -0.000000000035 -273.489123120567 -0.000000000002 -273.489123120573 -0.000000000005 -273.489123121 16 2.718583455571e+02 -1.214775797776e+03 3.786968911778e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10950615. IVT= 46384 IEndB= 46384 NGot= 939524096 MDV= 929507368 LenX= 929507368 LenY= 929498091 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= 4465 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10949331. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.02D-15 1.67D-09 XBig12= 1.76D+02 8.47D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.02D-15 1.67D-09 XBig12= 2.64D+01 1.17D+00. 57 vectors produced by pass 2 Test12= 3.02D-15 1.67D-09 XBig12= 9.32D-02 1.05D-01. 57 vectors produced by pass 3 Test12= 3.02D-15 1.67D-09 XBig12= 2.09D-05 9.21D-04. 20 vectors produced by pass 4 Test12= 3.02D-15 1.67D-09 XBig12= 2.28D-09 8.16D-06. 2 vectors produced by pass 5 Test12= 3.02D-15 1.67D-09 XBig12= 7.09D-14 4.38D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 250 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.269 9.623 63.880 -0.327 -0.084 60.940 193.070 30.489 103.013 -1.070 -0.403 90.767 (Enter /mnt/data/applications/G09/g09/l716.exe) PT355.900S 2018-04-15T12:35:31.000+02:00 -9.92078 -9.91531 -9.90562 -9.90130 -9.88164 -9.88160 -9.87646 -0.74916 -0.69412 -0.62339 -0.61261 -0.61163 -0.50331 -0.44726 -0.40745 -0.40594 -0.39020 -0.37982 -0.36695 -0.34013 -0.32808 -0.31408 -0.30073 -0.28829 -0.28301 -0.22491 -0.21509 -0.01780 -0.00719 0.08938 0.10605 0.11769 0.12664 0.12826 0.14018 0.15664 0.16672 0.16751 0.17141 0.17876 0.18314 0.21452 0.21624 0.21776 0.23869 0.25343 0.25427 0.26856 0.29266 0.29858 0.30341 0.30396 0.33065 0.33674 0.35970 0.37623 0.38753 0.39937 0.42524 0.42802 0.43755 0.46690 0.49639 0.50449 0.53881 0.58586 0.64207 0.67382 0.83651 0.86262 0.88663 0.93801 0.95515 0.98110 0.99959 1.05560 1.08706 1.09991 1.11896 1.14324 1.15373 1.17524 1.18999 1.27030 1.28505 1.30209 1.37506 22.35620 22.53725 22.63384 22.63710 22.65630 22.67861 22.74849 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C C H H H H H H H H H H H H 0.245387 -0.695597 -0.695711 -0.710924 -0.271702 0.145107 -0.622874 0.208313 0.224177 0.210989 0.224168 0.211086 0.208353 0.202981 0.218052 0.217925 0.223500 0.228375 0.228395 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 C C C C C C C 0.245387 -0.052117 -0.052104 -0.071965 -0.048202 0.145107 -0.166105 0.00000 -2.15664115e-01 3.93845143e-02 -4.81616972e-03 1.09268586e+02 9.62319328e+00 6.38795537e+01 -3.27319013e-01 -8.42836608e-02 6.09401091e+01 -19.0651 -6.3072 -0.0006 0.0003 0.0004 16.0052 45.1035 140.2670 184.0108 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 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 44.1643 140.2540 184.0080 245.3520 253.8543 290.9800 298.0768 315.4270 370.4109 372.0390 387.9241 557.6428 613.0250 744.1424 870.9106 883.7036 887.3008 919.5809 930.9627 942.9922 999.7962 1019.4518 1024.4442 1095.5025 1192.8552 1208.6861 1265.4835 1317.7971 1370.7817 1373.8139 1400.0898 1439.9446 1453.5594 1463.2480 1463.7226 1476.0006 1477.0398 1493.3290 1997.5547 2968.3768 2971.0993 2979.5043 3057.4960 3062.5886 3067.5444 3072.6874 3074.1149 3076.0099 3080.9653 3082.3925 3164.3917 2.5624 3.0712 1.0220 1.0342 1.0472 2.1522 2.6172 1.8955 2.7517 2.0388 2.4879 3.5825 1.8029 3.8350 1.3549 2.1865 1.1878 1.7237 1.5727 1.2024 1.4815 1.3956 1.4294 1.7340 2.1655 2.9308 3.0748 1.7386 1.1932 1.2047 1.2056 1.3512 1.0497 1.0472 1.0473 1.0532 1.0606 1.0679 9.9935 1.0346 1.0348 1.0354 1.0880 1.1001 1.0988 1.0603 1.1007 1.0993 1.0992 1.0991 1.1130 0.0029 0.0356 0.0204 0.0367 0.0398 0.1074 0.1370 0.1111 0.2224 0.1663 0.2206 0.6564 0.3992 1.2512 0.6055 1.0061 0.5510 0.8588 0.8031 0.6299 0.8725 0.8546 0.8839 1.2261 1.8155 2.5227 2.9012 1.7789 1.3210 1.3396 1.3923 1.6506 1.3067 1.3211 1.3220 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