Gaussian 09 GINC-KIMIK2034 CBGUSER 000140607 EM64L-G09RevD.01 13-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 72.0642 0 1 AuxInfo=1/0/N:6,5,4,3,2,1/rA:18CCCCCCHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4;s1;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16730.inp" -scrdir="/scratch/" chk=000140607.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 000140607 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 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 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 (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 4 4 4 5 5 5 6 6 6 2 3 4 7 3 5 8 9 10 6 11 12 13 14 15 16 17 18 1.4836 1.4835 1.5194 1.0827 1.5006 1.4836 1.082 1.0836 1.0834 1.5193 1.0964 1.0962 1.0948 1.0954 1.0946 1.095 1.0949 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 3 4 1 1 3 3 5 1 1 2 2 9 1 1 1 6 6 11 2 2 2 13 13 14 4 4 4 16 16 17 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 7 4 7 7 5 8 5 8 8 9 10 9 10 10 6 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 117.946 120.3571 117.9601 116.7385 113.3724 118.2083 119.689 119.1746 118.0503 112.5987 118.8361 117.9208 117.5826 118.6225 113.9058 111.6646 108.4665 111.1753 108.7092 109.5835 107.0974 110.1079 112.6531 110.1017 107.9605 107.9552 107.9149 111.0588 110.8213 110.4613 107.812 108.2209 108.3607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 4 4 7 7 4 4 7 7 2 2 2 3 3 3 7 7 7 5 5 8 8 1 1 1 3 3 3 8 8 8 1 1 1 11 11 11 12 12 12 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 2 2 2 2 4 4 4 4 4 4 4 4 4 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 8 5 8 9 10 9 10 6 11 12 6 11 12 6 11 12 9 10 9 10 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 142.7908 -1.0876 -3.4249 -147.3033 1.2605 -143.3571 141.6438 -2.9738 -108.8042 131.4247 13.9237 -178.662 61.5669 -55.9341 39.6811 -80.09 162.409 -143.5939 0.1067 -0.8282 142.8724 -85.9091 34.6629 155.1724 -154.9385 -34.3665 86.143 60.4004 -179.0276 -58.5181 -59.6166 60.1928 -179.7018 60.0114 179.8208 -60.0738 176.7511 -63.4395 56.6659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 108 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 18 18 18 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= 1830 NPrTT= 8940 LenC2= 1811 LenP2D= 6855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 3.23D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00508 0.00982 0.02073 0.02203 0.02669 0.03218 0.03585 0.03884 0.04172 0.04939 0.05566 0.05654 0.05823 0.05934 0.08446 0.09050 0.09865 0.10621 0.12275 0.14798 0.15777 0.15999 0.16000 0.16001 0.16028 0.16101 0.17290 0.17741 0.22000 0.26374 0.28296 0.30013 0.30684 0.31671 0.34089 0.34121 0.34215 0.34252 0.34260 0.34288 0.34325 0.34706 0.35553 0.35577 0.35708 0.36261 0.37091 RFO step: Lambda=-2.25394398D-07. 1 2 3 0.00251831 0.00000347 0.00000000 0.00000392 0.00000280 0.00000280 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 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2.90609 2.90963 2.88350 2.07705 2.91184 2.87769 2.07582 2.07000 2.06932 2.92203 2.09604 2.09597 2.09140 2.09083 2.09120 2.09045 2.08970 2.08970 2.10646 2.00836 2.10429 2.01789 1.99505 2.11265 2.00738 2.09926 2.01068 1.99973 2.05442 2.06859 2.06627 2.05442 1.99296 1.96626 1.91239 1.90487 1.91210 1.91115 1.85366 1.94279 1.93584 1.94357 1.87827 1.88382 1.87665 1.93651 1.93356 1.94555 1.87818 1.88106 1.88647 2.45526 -0.07096 -0.05315 -2.57937 0.02952 -2.48912 2.55025 0.03161 -1.46275 2.68706 0.66405 -2.70478 1.44503 -0.57798 1.05013 -1.08325 -3.10625 -2.47906 0.03575 0.03089 2.54570 -1.47568 0.61514 2.70443 -2.71649 -0.62568 1.46362 1.05304 -3.13933 -1.05003 -1.05179 1.03327 3.13476 1.08175 -3.11638 -1.01489 3.10815 -1.08997 1.01152 -0.00004 -0.00001 -0.00009 0.00005 0.00002 0.00004 0.00007 0.00002 0.00003 0.00001 0.00000 0.00003 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00006 -0.00003 0.00009 -0.00007 0.00003 0.00002 0.00005 -0.00001 -0.00006 0.00004 0.00000 0.00003 0.00001 -0.00004 -0.00003 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00004 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00003 0.00007 0.00001 0.00002 -0.00005 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00005 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00035 -0.00021 0.00009 0.00002 -0.00016 -0.00007 0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00009 0.00005 0.00002 0.00003 0.00004 0.00001 -0.00004 0.00038 0.00017 -0.00003 -0.00030 0.00030 0.00024 0.00034 -0.00014 -0.00046 0.00013 0.00006 0.00024 -0.00009 -0.00018 -0.00012 -0.00002 0.00009 -0.00007 0.00006 0.00007 -0.00003 0.00011 -0.00001 -0.00002 -0.00007 0.00001 -0.00005 0.00010 -0.00013 -0.00001 0.00009 0.00000 -0.00055 -0.00053 -0.00051 -0.00049 -0.00031 -0.00025 -0.00069 -0.00063 0.00335 0.00354 0.00342 0.00323 0.00342 0.00330 0.00355 0.00374 0.00362 0.00026 0.00015 -0.00033 -0.00044 -0.00015 -0.00011 -0.00003 -0.00044 -0.00041 -0.00033 0.00005 0.00009 0.00017 0.00063 0.00065 0.00064 0.00048 0.00049 0.00048 0.00055 0.00057 0.00055 -0.00021 0.00005 -0.00043 0.00007 0.00008 0.00015 0.00016 0.00003 0.00006 0.00009 0.00002 0.00002 -0.00011 -0.00003 -0.00003 -0.00003 -0.00010 0.00002 -0.00002 0.00043 -0.00026 0.00079 -0.00058 0.00047 -0.00017 -0.00006 0.00039 -0.00040 0.00047 -0.00019 0.00016 0.00005 -0.00025 -0.00009 -0.00010 -0.00040 0.00025 0.00020 0.00017 -0.00021 0.00023 -0.00015 -0.00003 0.00011 0.00006 0.00002 -0.00010 0.00023 -0.00004 -0.00011 -0.00002 0.00054 0.00084 0.00101 0.00132 0.00016 0.00021 -0.00012 -0.00007 0.00119 0.00101 0.00110 0.00123 0.00105 0.00114 0.00106 0.00088 0.00096 0.00108 0.00092 0.00082 0.00066 -0.00002 -0.00005 0.00008 -0.00025 -0.00027 -0.00014 -0.00025 -0.00028 -0.00015 0.00031 0.00021 0.00028 0.00029 0.00019 0.00026 0.00074 0.00065 0.00072 -0.00056 -0.00016 -0.00034 0.00009 -0.00008 0.00009 0.00017 0.00003 0.00007 0.00006 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00007 0.00003 -0.00006 0.00081 -0.00009 0.00075 -0.00088 0.00077 0.00008 0.00027 0.00024 -0.00086 0.00059 -0.00014 0.00039 -0.00003 -0.00043 -0.00022 -0.00012 -0.00031 0.00018 0.00026 0.00023 -0.00023 0.00034 -0.00016 -0.00005 0.00003 0.00007 -0.00003 0.00001 0.00010 -0.00005 -0.00002 -0.00002 -0.00001 0.00032 0.00050 0.00083 -0.00014 -0.00004 -0.00082 -0.00071 0.00454 0.00455 0.00452 0.00447 0.00448 0.00444 0.00460 0.00461 0.00457 0.00135 0.00108 0.00049 0.00022 -0.00018 -0.00016 0.00005 -0.00069 -0.00068 -0.00047 -0.00020 -0.00019 0.00002 0.00095 0.00087 0.00092 0.00077 0.00069 0.00074 0.00130 0.00122 0.00127 2.90553 2.90947 2.88316 2.07713 2.91176 2.87777 2.07599 2.07003 2.06940 2.92209 2.09604 2.09600 2.09139 2.09084 2.09120 2.09046 2.08963 2.08974 2.10640 2.00917 2.10420 2.01864 1.99417 2.11342 2.00746 2.09953 2.01092 1.99887 2.05501 2.06845 2.06666 2.05439 1.99252 1.96604 1.91227 1.90456 1.91228 1.91141 1.85389 1.94255 1.93618 1.94342 1.87822 1.88386 1.87672 1.93648 1.93357 1.94565 1.87813 1.88104 1.88646 2.45525 -0.07065 -0.05265 -2.57854 0.02938 -2.48916 2.54944 0.03090 -1.45820 2.69161 0.66857 -2.70031 1.44951 -0.57353 1.05473 -1.07864 -3.10168 -2.47771 0.03683 0.03137 2.54592 -1.47585 0.61498 2.70448 -2.71718 -0.62635 1.46315 1.05284 -3.13952 -1.05001 -1.05085 1.03413 3.13568 1.08251 -3.11569 -1.01414 3.10945 -1.08875 1.01279 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000029 0.008452 0.002519 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.790961e-07 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 4 4 4 5 5 5 6 6 6 2 3 4 7 3 5 8 9 10 6 11 12 13 14 15 16 17 18 1.5378 1.5397 1.5259 1.0991 1.5409 1.5228 1.0985 1.0954 1.095 1.5463 1.1092 1.1091 1.1067 1.1064 1.1066 1.1062 1.1058 1.1058 -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 = 0.0|-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 A31 A32 A33 2 2 3 3 4 1 1 3 3 5 1 1 2 2 9 1 1 1 6 6 11 2 2 2 13 13 14 4 4 4 16 16 17 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 7 4 7 7 5 8 5 8 8 9 10 9 10 10 6 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 120.6912 115.0707 120.567 115.6166 114.3078 121.0459 115.0143 120.2788 115.2035 114.576 117.7095 118.5215 118.3885 117.7093 114.1881 112.6581 109.5719 109.1408 109.5555 109.5009 106.2068 111.3134 110.9156 111.3586 107.6171 107.9352 107.5242 110.9537 110.785 111.4715 107.6118 107.7769 108.0869 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 4 4 7 7 4 4 7 7 2 2 2 3 3 3 7 7 7 5 5 8 8 1 1 1 3 3 3 8 8 8 1 1 1 11 11 11 12 12 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 2 2 2 2 4 4 4 4 4 4 4 4 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 5 8 5 8 9 10 9 10 6 11 12 6 11 12 6 11 12 9 10 9 10 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 140.6761 -4.066 -3.045 -147.7871 1.6917 -142.6161 146.1187 1.8109 -83.8093 153.9571 38.0475 -154.9725 82.7938 -33.1157 60.1681 -62.0655 -177.9751 -142.0397 2.0485 1.7697 145.8579 -84.55 35.2449 154.9526 -155.6436 -35.8486 83.859 60.3348 -179.8702 -60.1626 -60.2633 59.2019 179.6084 61.9795 -178.5553 -58.1487 178.0839 -62.4509 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:6,5,4,3,2,1/rA:18CCCCCCHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4;s1;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.483565 0.000000 1.483500 1.500624 0.000000 1.519350 2.573337 2.573473 0.000000 2.546137 1.483608 2.573621 3.833755 0.000000 2.514135 3.550680 3.887758 1.519257 4.482149 0.000000 1.082697 2.235343 2.195064 2.187651 2.758174 2.668357 0.000000 2.227525 1.082020 2.224797 2.761042 2.146068 3.720023 3.134037 0.000000 2.219329 2.220749 1.083553 2.746806 3.468667 4.234303 3.080831 2.511198 0.000000 2.209039 2.232353 1.083444 3.476536 2.764385 4.678898 2.478470 3.107663 1.816425 0.000000 2.136801 3.341562 2.840019 1.096433 4.639277 2.139847 2.643082 3.604845 2.777823 3.610203 0.000000 2.171054 2.641415 2.842197 1.096248 4.021123 2.150901 3.076998 2.386951 2.730745 3.890278 1.763710 0.000000 3.022281 2.125174 3.453950 4.077864 1.094763 4.383036 3.132737 2.493867 4.317472 3.770861 5.025758 4.233191 0.000000 2.711504 2.157072 2.739698 4.168467 1.095434 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2.236114 1.098479 2.241098 2.800298 2.217432 3.430039 3.122560 0.000000 2.266959 2.275784 1.095397 2.846109 3.558434 4.284708 3.144911 2.529815 0.000000 2.275953 2.267727 1.095040 3.566257 2.839271 4.822156 2.538137 3.140400 1.839010 0.000000 2.166219 3.538310 3.112406 1.109177 4.809197 2.183890 2.576184 3.801498 3.175875 3.843950 0.000000 2.160639 2.795926 2.769686 1.109142 4.260259 2.183158 3.111934 2.556335 2.568343 3.812343 1.774035 0.000000 3.151086 2.183781 3.554459 4.220514 1.106722 4.282305 3.185167 2.591331 4.427826 3.857955 5.153743 4.580496 0.000000 2.815816 2.178546 2.805498 4.275264 1.106418 4.798393 2.573217 3.125687 3.847788 2.611045 4.938617 4.769452 1.786111 0.000000 3.556840 2.184268 3.137576 4.823445 1.106618 5.373074 3.820017 2.590920 3.867613 3.200823 5.680240 4.936402 1.789894 1.784967 0.000000 2.829530 3.871678 4.356982 2.199563 4.591429 1.106218 2.702321 4.113851 4.872566 5.042151 2.548673 3.108893 4.372597 4.751860 5.641823 0.000000 2.818524 3.194760 4.111081 2.197122 3.999840 1.105819 3.213073 2.986179 4.492817 5.010885 3.107670 2.548195 3.665750 4.565569 4.878382 1.785160 0.000000 3.519327 4.404290 4.814093 2.205806 5.473881 1.105824 3.889328 4.238164 4.955701 5.727728 2.531669 2.529592 5.318233 5.892357 6.381274 1.787045 1.790243 0.000000 5.9748957 2.1568570 1.7541767 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= 84 84 84 84 84 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 1830 NPrTT= 8940 LenC2= 1809 LenP2D= 6814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 3.34D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 84 84 84 84 84 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -235.243193162520 -235.310660618470 -0.067467455950 -235.451926570295 -0.141265951825 -235.451995637036 -0.000069066741 -235.452817195002 -0.000821557966 -235.452821193545 -0.000003998542 -235.452822027749 -0.000000834205 -235.452831060907 -0.000009033158 -235.452831151979 -0.000000091071 -235.452831150757 0.000000001222 -235.452831153842 -0.000000003085 -235.452831153876 -0.000000000034 -235.452831153882 -0.000000000005 -235.452831154 13 2.346454181532e+02 -1.034142148770e+03 3.197252596967e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7328684. IVT= 40762 IEndB= 40762 NGot= 939524096 MDV= 933109100 LenX= 933109100 LenY= 933101603 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.44911072e-02 3.70825857e-02 1.82184701e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.043184512 -0.000842063 0.004334444 -0.018080692 0.015470324 0.002495129 -0.017150461 -0.030447959 0.001799100 0.001322661 -0.004056298 -0.009771118 -0.014794163 0.010748993 -0.000100429 0.004470871 0.004256934 0.002370298 -0.002049455 0.007511886 -0.007655501 0.007189328 -0.001147706 0.008979532 0.002867221 -0.007163996 0.003141394 -0.006942538 -0.002300431 -0.003947905 0.004779700 -0.007877960 -0.000447318 -0.003018678 -0.001848414 0.006413996 0.000200534 0.008683943 -0.000370747 -0.000493868 -0.001329462 -0.006101037 -0.009221302 0.001370177 0.001573448 0.001683191 0.000484179 -0.006785124 -0.001638246 0.007071769 0.001818272 0.007691386 0.001416085 0.002253564 0.043184512 0.009698067 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -235.463127196045 -235.463172113135 -0.000044917091 -235.463171454399 0.000000658736 -235.463172947059 -0.000001492659 -235.463276596735 -0.000103649676 -235.463276666979 -0.000000070245 -235.463276665951 0.000000001028 -235.463276674649 -0.000000008698 -235.463276674765 -0.000000000116 -235.463276674775 -0.000000000011 -235.463276674779 -0.000000000004 -235.463276675 11 2.341019164227e+02 -1.024332412563e+03 3.151656736908e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7327779. IVT= 40762 IEndB= 40762 NGot= 939524096 MDV= 933109100 LenX= 933109100 LenY= 933101603 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= 3570 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 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 -9.897265 -9.894508 -9.888736 -9.885609 -9.880776 -9.876369 -0.774712 -0.677930 -0.629900 -0.558309 -0.508944 -0.493299 -0.412469 -0.408286 -0.375291 -0.356298 -0.347630 -0.328133 -0.320254 -0.301507 -0.293974 -0.283145 -0.231643 -0.223877 0.089230 0.095906 0.100194 0.112054 0.122816 0.127296 0.135314 0.141346 0.168329 0.172127 0.181657 0.191184 0.193196 0.204011 0.215588 0.237361 0.254642 0.266860 0.270142 0.283159 0.296569 0.302689 0.303105 0.331169 0.341658 0.362079 0.374633 0.417648 0.426080 0.454290 0.467400 0.482201 0.509219 0.526543 0.532887 0.616797 0.723550 0.869975 0.892336 0.940209 0.971253 0.981825 1.038560 1.062646 1.076464 1.088886 1.097945 1.117739 1.143488 1.184773 1.199436 1.249297 1.317299 1.392387 22.427891 22.551139 22.616424 22.638965 22.659149 22.676187 15.959045 15.958347 15.958787 15.957682 15.957559 15.957857 1.424332 1.367305 1.380343 1.396168 1.297047 1.154560 1.031907 1.059166 0.960462 0.978366 1.011103 1.069458 1.161617 1.127323 1.107563 1.150129 1.316141 1.308692 1.053172 1.033022 1.105860 1.067270 1.140408 1.055044 1.178312 1.116031 0.923245 1.065297 0.971416 0.887034 1.156955 1.226785 0.839400 1.112773 1.157313 1.289577 1.356688 1.410649 1.398891 1.433143 1.342534 1.201254 1.384041 1.823681 1.420605 2.390093 2.761271 2.012258 2.808430 2.088486 2.181821 1.586442 1.767880 1.395183 2.206763 3.030286 3.036780 2.960777 3.076401 3.093502 2.857218 2.566592 2.577721 2.559125 2.606206 2.595802 2.621087 2.701816 2.514813 2.602138 2.730284 2.721852 57.429756 57.408664 57.395987 57.388125 57.373287 57.377162 2.341019164227D+02 PT267.400S 2017-07-13T11:25:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C H H H H H H H H H H H H -0.107511 -0.143026 -0.566422 -0.388280 -0.718875 -0.702842 0.231343 0.244214 0.235541 0.232672 0.200917 0.198868 0.217028 0.208946 0.215221 0.210933 0.216858 0.214415 0.00000 -9.87637 -0.77471 -0.67793 -0.62990 -0.55831 -0.50894 -0.49330 -0.41247 -0.40829 -0.37529 -0.35630 -0.34763 -0.32813 -0.32025 -0.30151 -0.29397 -0.28315 -0.23164 -0.22388 0.08923 0.09591 0.10019 0.11205 0.12282 0.12730 0.13531 0.14135 0.16833 0.17213 0.18166 0.19118 0.19320 0.20401 0.21559 0.23736 0.25464 0.26686 0.27014 0.28316 0.29657 0.30269 0.30311 0.33117 0.34166 0.36208 0.37463 0.41765 0.42608 0.45429 0.46740 0.48220 0.50922 0.52654 0.53289 0.61680 0.72355 0.86998 0.89234 0.94021 0.97125 0.98182 1.03856 1.06265 1.07646 1.08889 1.09794 1.11774 1.14349 1.18477 1.19944 1.24930 1.31730 1.39239 22.42789 22.55114 22.61642 22.63896 22.65915 22.67619 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 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 -9.89727 -9.89451 -9.88874 -9.88561 -9.88078 -9.87637 -0.77471 -0.67793 -0.62990 -0.55831 -0.50894 -0.49330 -0.41247 -0.40829 -0.37529 -0.35630 -0.34763 -0.32813 -0.32025 -0.30151 -0.29397 -0.28315 -0.23164 -0.22388 0.08923 0.09591 0.10019 0.11205 0.12282 0.12730 0.13531 0.14135 0.16833 0.17213 0.18166 0.19118 0.19320 0.20401 0.21559 0.23736 0.25464 0.26686 0.27014 0.28316 0.29657 0.30269 0.30311 0.33117 0.34166 0.36208 0.37463 0.41765 0.42608 0.45429 0.46740 0.48220 0.50922 0.52654 0.53289 0.61680 0.72355 0.86998 0.89234 0.94021 0.97125 0.98182 1.03856 1.06265 1.07646 1.08889 1.09794 1.11774 1.14349 1.18477 1.19944 1.24930 1.31730 1.39239 22.42789 22.55114 22.61642 22.63896 22.65915 22.67619 0.00967 0.60036 -0.00509 -0.00288 0.00025 0.00023 -0.07873 -0.01875 0.03120 0.04216 0.03501 -0.06148 0.02466 -0.00521 0.00264 -0.00735 -0.02094 0.00623 0.00317 -0.00341 0.01301 0.01181 -0.00460 -0.00667 -0.01740 -0.01075 0.00425 -0.01903 -0.04930 -0.00126 -0.06178 0.00717 0.01298 0.00073 0.00509 -0.00699 0.01228 0.00098 -0.01426 -0.00933 0.00253 0.00231 -0.00028 -0.00583 -0.01964 0.01087 0.00335 0.01234 -0.01471 0.01970 -0.01160 -0.04673 0.05502 0.00931 0.03041 -0.01222 0.01329 0.01851 0.00305 0.00880 0.06390 0.04935 -0.00726 -0.00853 0.03600 0.05705 0.07947 -0.02524 -0.01715 -0.02707 -0.00895 0.02593 -0.00097 0.01591 -0.00287 -0.02845 -0.01865 -0.01480 -0.89721 -0.42445 -0.13113 0.95833 0.71939 0.81563 0.00708 0.43390 -0.00357 -0.00198 0.00023 0.00022 -0.09875 -0.02360 0.03945 0.05340 0.04463 -0.07830 0.03137 -0.00692 0.00355 -0.00941 -0.02680 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0.94237 -0.13756 -0.09701 0.64052 -0.29817 0.57935 0.50774 -0.67194 0.72314 0.89591 -0.14191 -1.04490 0.20882 -0.64968 0.27302 0.78216 0.28744 0.04329 0.30206 -0.22276 2.09533 -1.25920 -0.34840 -0.38000 -0.83322 0.12097 0.19262 0.07371 -0.06897 -0.08911 -0.00521 -0.09756 0.00687 0.06112 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 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 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 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|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.17429 0.81430 0.73449 0.50300 0.83922 0.89352 0.89825 -0.01416 0.11352 0.14777 1.17428 0.81435 0.73393 0.49626 0.88517 0.84399 0.90123 0.07469 0.04935 0.14191 1.17424 0.81441 0.73083 0.60012 0.90343 0.85131 0.92053 0.18934 0.11476 0.25260 1.17431 0.81426 0.72808 0.61996 0.86629 0.87905 0.90824 0.09034 0.12311 0.18542 1.17426 0.81436 0.72745 0.69514 0.89564 0.90284 0.90786 0.19244 0.19282 0.21425 1.17427 0.81438 0.72598 0.68051 0.90349 0.87846 0.91607 0.20370 0.15643 0.23381 0.51634 0.26560 0.51667 0.26117 0.51344 0.26172 0.51333 0.26004 0.51334 0.28253 0.51391 0.29715 0.51036 0.27234 0.51055 0.28198 0.51016 0.27382 0.51126 0.27919 0.51065 0.27097 0.51128 0.27808 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C H H H H H H H H H H H H -0.104190 -0.115147 -0.551562 -0.389060 -0.717055 -0.687114 0.218061 0.222159 0.224842 0.226627 0.204134 0.188946 0.217300 0.207470 0.216018 0.209553 0.218376 0.210642 0.00000 2.33440419e-02 5.05778018e-02 1.71228505e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0593 0.1286 0.0044 0.1417 -39.6409 -40.0963 -38.2187 -0.4957 0.6700 -0.1935 -0.3223 -0.7776 1.0999 -0.4957 0.6700 -0.1935 -2.6635 -2.8230 0.5137 -1.9584 -2.0401 -0.8764 -1.2276 -1.1449 2.1068 -1.2769 -691.8644 -256.6030 -92.8641 -0.1182 -5.3868 3.3214 1.3302 -7.9317 1.8433 -162.9297 -130.4662 -58.9167 5.4573 -3.1254 2.0446 0 -235.4632767 2.854E-9 5.612E-5 -0.2396194,-0.578137,0.8177565,-0.3685769,0.4981263,-0.1438779 C01 [X(C6H12)] 0.023344 0.0505778 0.0017123 @ -0.000148229 0.000026177 0.000085334 0.000099834 -0.000097485 -0.000161817 0.000102101 0.000037386 0.000126736 0.000001185 -0.000016279 -0.000074365 -0.000078063 0.000058658 0.000037747 -0.000040617 0.000026245 0.000021861 0.000145215 0.000014572 -0.000050712 -0.000008732 0.000074997 0.000058020 -0.000053732 -0.000062653 -0.000017836 -0.000017524 -0.000022999 -0.000024284 -0.000012868 -0.000002050 -0.000016678 -0.000045980 -0.000017106 0.000021753 0.000019380 -0.000004610 0.000003103 0.000000412 0.000010377 -0.000020410 0.000010464 -0.000018659 0.000013146 0.000000270 0.000003061 -0.000008985 0.000008549 -0.000011140 0.000002365 0.000018336 0.000001508 0.000005021 72.0642 AuxInfo=1/0/N:6,5,4,3,2,1/rA:18CCCCCCHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4;s1;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000140607 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 72.0642 0 1 AuxInfo=1/0/N:6,5,4,3,2,1/rA:18CCCCCCHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4;s1;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28658.inp" -scrdir="/scratch/" chk=000140607-Freq.chk nprocshared=4 mem=3GB #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 000140607 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 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 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 (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| 0.000148 0.000054 0.006989 0.002934 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.759977e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 239.6015378793 84 192 84 24 24 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:6,5,4,3,2,1/rA:18CCCCCCHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4;s1;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.537836 0.000000 1.539713 1.540879 0.000000 1.525880 2.662455 2.662442 0.000000 2.664463 1.522807 2.656964 3.961692 0.000000 2.556778 3.438838 3.957080 1.546270 4.421359 0.000000 1.099125 2.237293 2.245472 2.217461 2.806656 2.871043 0.000000 2.236113 1.098479 2.241098 2.800298 2.217433 3.430039 3.122560 0.000000 2.266959 2.275784 1.095397 2.846109 3.558435 4.284708 3.144912 2.529815 0.000000 2.275953 2.267727 1.095039 3.566257 2.839272 4.822156 2.538137 3.140400 1.839009 0.000000 2.166219 3.538309 3.112405 1.109177 4.809197 2.183890 2.576184 3.801497 3.175874 3.843950 0.000000 2.160639 2.795925 2.769687 1.109141 4.260259 2.183158 3.111934 2.556334 2.568344 3.812343 1.774035 0.000000 3.151087 2.183781 3.554459 4.220514 1.106722 4.282305 3.185167 2.591331 4.427827 3.857955 5.153743 4.580496 0.000000 2.815816 2.178546 2.805499 4.275264 1.106418 4.798393 2.573218 3.125687 3.847788 2.611046 4.938617 4.769452 1.786111 0.000000 3.556840 2.184269 3.137576 4.823446 1.106618 5.373074 3.820018 2.590921 3.867613 3.200823 5.680240 4.936403 1.789894 1.784967 0.000000 2.829530 3.871677 4.356982 2.199562 4.591429 1.106218 2.702321 4.113850 4.872566 5.042150 2.548673 3.108892 4.372596 4.751859 5.641823 0.000000 2.818524 3.194760 4.111081 2.197122 3.999840 1.105819 3.213074 2.986178 4.492817 5.010885 3.107670 2.548195 3.665750 4.565569 4.878383 1.785160 0.000000 3.519327 4.404289 4.814093 2.205806 5.473881 1.105824 3.889328 4.238164 4.955701 5.727728 2.531669 2.529591 5.318234 5.892357 6.381274 1.787045 1.790242 0.000000 C6H12 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:6,5,4,3,2,1/rA:18CCCCCCHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4;s1;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 5.9748946 2.1568569 1.7541765 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= 1830 NPrTT= 8940 LenC2= 1809 LenP2D= 6814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 3.34D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 84 84 84 84 84 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -235.276610876942 -235.336984045604 -0.060373168661 -235.462411896004 -0.125427850400 -235.462310972423 0.000100923581 -235.463165711071 -0.000854738648 -235.463194009444 -0.000028298374 -235.463195279332 -0.000001269888 -235.463261193038 -0.000065913706 -235.463261264764 -0.000000071726 -235.463261263047 0.000000001717 -235.463261268103 -0.000000005055 -235.463261268153 -0.000000000051 -235.463261268166 -0.000000000013 -235.463261268 13 2.341019873902e+02 -1.024332485594e+03 3.151656990560e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7327923. IVT= 40906 IEndB= 40906 NGot= 402653184 MDV= 396238044 LenX= 396238044 LenY= 396230547 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= 3570 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7325681. 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 2.53D-15 1.75D-09 XBig12= 5.49D+01 2.27D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 2.53D-15 1.75D-09 XBig12= 3.09D+00 2.98D-01. 54 vectors produced by pass 2 Test12= 2.53D-15 1.75D-09 XBig12= 5.94D-03 1.14D-02. 54 vectors produced by pass 3 Test12= 2.53D-15 1.75D-09 XBig12= 5.51D-07 1.01D-04. 14 vectors produced by pass 4 Test12= 2.53D-15 1.75D-09 XBig12= 1.26D-11 4.81D-07. 2 vectors produced by pass 5 Test12= 2.53D-15 1.75D-09 XBig12= 3.85D-16 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 232 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.388 -0.183 63.281 1.225 0.316 54.884 98.309 -0.495 97.345 3.892 1.591 92.101 (Enter /mnt/data/applications/G09/g09/l716.exe) PT243.800S 2017-07-13T13:42:13.000+02:00 -9.89726 -9.89451 -9.88873 -9.88561 -9.88077 -9.87637 -0.77471 -0.67793 -0.62990 -0.55831 -0.50894 -0.49330 -0.41247 -0.40829 -0.37529 -0.35630 -0.34763 -0.32813 -0.32025 -0.30151 -0.29397 -0.28315 -0.23164 -0.22388 0.08923 0.09591 0.10019 0.11206 0.12282 0.12730 0.13532 0.14135 0.16834 0.17213 0.18166 0.19118 0.19320 0.20401 0.21559 0.23736 0.25464 0.26686 0.27014 0.28316 0.29657 0.30269 0.30311 0.33118 0.34166 0.36208 0.37464 0.41765 0.42608 0.45430 0.46740 0.48220 0.50922 0.52656 0.53288 0.61680 0.72356 0.86998 0.89234 0.94022 0.97126 0.98183 1.03855 1.06265 1.07646 1.08888 1.09795 1.11774 1.14349 1.18477 1.19944 1.24929 1.31731 1.39239 22.42789 22.55114 22.61643 22.63897 22.65915 22.67619 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C H H H H H H H H H H H H -0.104249 -0.115069 -0.551568 -0.389015 -0.717071 -0.687114 0.218072 0.222159 0.224842 0.226621 0.204125 0.188934 0.217295 0.207458 0.216014 0.209550 0.218374 0.210643 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 C C C C C C 0.113823 0.107090 -0.100105 0.004045 -0.076304 -0.048548 0.00000 2.23491959e-02 -5.09799754e-02 -3.05222029e-03 7.13878135e+01 -1.83495079e-01 6.32805488e+01 1.22519285e+00 3.15734411e-01 5.48835762e+01 -18.6407 -4.9722 0.0004 0.0006 0.0007 15.5899 96.5304 151.8104 185.6685 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 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 96.2932 151.7983 185.6542 209.3454 283.8253 345.8541 390.3485 443.8448 733.7312 773.1682 793.1844 856.9741 870.0587 921.3411 992.3953 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