Gaussian 09 GINC-KIMIK2158 CBGUSER 000012243 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 72.0642 0 1 AuxInfo=1/0/N:4,5,6,1,3,2/E:(2,3)/CRV:5.3,6.3/rA:18CC3C3CCCHHHHHHHHHHHH/rB:;s1s2;s1;s2;s2;s1;s1;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17108.inp" -scrdir="/scratch/" chk=000012243.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000012243 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 1 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 3 4 7 8 3 5 6 9 10 11 12 13 14 15 16 17 18 1.5016 1.5204 1.0968 1.0946 1.3465 1.5024 1.5056 1.0892 1.0947 1.0954 1.0951 1.0947 1.0946 1.0949 1.0919 1.0951 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 3 3 5 1 1 2 1 1 1 10 10 11 2 2 2 13 13 14 2 2 2 16 16 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 7 8 7 8 8 5 6 6 2 9 9 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 111.3596 108.2968 111.8165 109.2436 110.3917 105.516 125.1403 120.444 114.4136 127.7911 114.6682 117.5383 110.1238 111.2108 111.4539 107.8995 107.9074 108.1104 110.381 110.4725 111.5812 108.7056 107.7957 107.7979 114.6836 109.8833 109.7895 107.8055 106.3841 108.0487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 7 8 8 3 3 3 7 7 7 8 8 8 5 5 6 6 3 3 3 6 6 6 3 3 3 5 5 5 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 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 2 9 2 9 2 9 10 11 12 10 11 12 10 11 12 1 9 1 9 13 14 15 13 14 15 16 17 18 16 17 18 -90.0069 89.4116 149.8573 -30.7242 34.0178 -146.5636 -177.9336 -58.3745 62.3408 -58.3584 61.2007 -178.084 57.2393 176.7983 -62.4863 -179.997 0.5989 0.575 -178.8291 120.7734 -118.9689 0.9343 -59.7682 60.4895 -179.6073 8.5254 -113.0819 128.2147 -170.9609 67.4318 -51.2716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 108 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= 1809 LenP2D= 6770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 2.28D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00128 0.00446 0.00626 0.01369 0.01668 0.02895 0.04281 0.05595 0.05660 0.05676 0.06978 0.07075 0.07240 0.07309 0.09250 0.12911 0.15336 0.15932 0.16001 0.16005 0.16026 0.16037 0.16059 0.16097 0.16188 0.16889 0.20935 0.22275 0.24539 0.29709 0.31197 0.32280 0.33157 0.33597 0.34037 0.34168 0.34204 0.34233 0.34261 0.34266 0.34287 0.34411 0.34559 0.34876 0.35862 0.37590 0.61585 RFO step: Lambda=-2.57368298D-08. 1 2 0.00137647 0.00000088 0.00000068 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.86509 2.93240 2.09827 2.08865 2.57928 2.87596 2.87084 2.08391 2.08996 2.09031 2.08800 2.09505 2.09517 2.08625 2.08261 2.09489 2.09453 1.95841 1.90431 1.94067 1.89292 1.90948 1.85455 2.10724 2.17826 1.99768 2.24349 1.99415 2.04547 1.93973 1.93569 1.93361 1.88292 1.89043 1.87932 1.93844 1.93879 1.95105 1.85931 1.88617 1.88654 1.97567 1.93052 1.92939 1.88129 1.88369 1.85862 -2.11650 1.01126 2.06844 -1.08699 0.02852 -3.12690 -3.09654 -1.00198 1.08400 -0.99169 1.10287 -3.09433 1.02413 3.11868 -1.07851 3.13373 0.00632 -0.01110 -3.13851 2.10589 -2.11122 -0.00231 -1.03279 1.03329 -3.14098 0.03679 -2.07654 2.15240 -3.10785 1.06200 -0.99225 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00006 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00014 0.00002 -0.00008 0.00000 0.00004 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00021 0.00003 0.00015 -0.00010 0.00006 0.00008 -0.00008 0.00014 -0.00006 0.00025 -0.00020 -0.00006 0.00006 -0.00013 -0.00005 0.00002 0.00006 0.00004 0.00006 -0.00005 -0.00004 0.00003 0.00000 0.00000 0.00003 0.00002 -0.00006 0.00001 -0.00002 0.00003 -0.00140 -0.00151 -0.00116 -0.00127 -0.00136 -0.00147 0.00071 0.00070 0.00063 0.00055 0.00054 0.00047 0.00062 0.00061 0.00054 -0.00019 -0.00008 -0.00035 -0.00024 0.00112 0.00116 0.00111 0.00126 0.00131 0.00125 0.00125 0.00120 0.00119 0.00110 0.00105 0.00104 -0.00001 -0.00005 0.00000 0.00005 0.00000 -0.00004 0.00008 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00003 0.00001 -0.00002 0.00006 -0.00008 0.00002 0.00001 -0.00006 0.00005 -0.00006 0.00003 0.00005 -0.00001 -0.00002 0.00000 0.00000 -0.00005 0.00004 0.00002 0.00002 -0.00002 -0.00003 -0.00003 0.00010 -0.00005 0.00002 -0.00001 -0.00037 -0.00015 -0.00041 -0.00019 -0.00039 -0.00017 0.00020 0.00018 0.00023 0.00024 0.00021 0.00027 0.00024 0.00021 0.00027 0.00014 -0.00008 0.00006 -0.00016 0.00051 0.00050 0.00046 0.00058 0.00057 0.00053 0.00013 0.00024 0.00021 0.00006 0.00016 0.00013 -0.00007 0.00009 0.00002 -0.00002 0.00000 0.00000 0.00005 0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00023 0.00005 0.00013 -0.00007 0.00006 0.00006 -0.00002 0.00006 -0.00004 0.00026 -0.00026 -0.00001 0.00000 -0.00009 0.00000 0.00001 0.00004 0.00004 0.00006 -0.00010 0.00000 0.00005 0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00004 -0.00001 0.00002 -0.00177 -0.00165 -0.00157 -0.00146 -0.00176 -0.00164 0.00092 0.00088 0.00087 0.00079 0.00075 0.00074 0.00087 0.00083 0.00082 -0.00005 -0.00016 -0.00029 -0.00040 0.00163 0.00166 0.00157 0.00184 0.00188 0.00178 0.00138 0.00144 0.00140 0.00115 0.00121 0.00117 2.86501 2.93249 2.09829 2.08863 2.57928 2.87595 2.87089 2.08395 2.08995 2.09031 2.08799 2.09503 2.09517 2.08626 2.08261 2.09489 2.09454 1.95818 1.90436 1.94079 1.89285 1.90954 1.85461 2.10722 2.17832 1.99763 2.24375 1.99389 2.04547 1.93973 1.93560 1.93361 1.88294 1.89047 1.87936 1.93850 1.93869 1.95105 1.85936 1.88618 1.88652 1.97567 1.93051 1.92942 1.88125 1.88368 1.85865 -2.11826 1.00961 2.06687 -1.08844 0.02677 -3.12854 -3.09562 -1.00111 1.08487 -0.99089 1.10362 -3.09359 1.02500 3.11951 -1.07770 3.13368 0.00615 -0.01139 -3.13891 2.10751 -2.10956 -0.00074 -1.03094 1.03517 -3.13920 0.03818 -2.07510 2.15379 -3.10670 1.06321 -0.99108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000012 0.004362 0.001376 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.866882e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 3 4 7 8 3 5 6 9 10 11 12 13 14 15 16 17 18 1.5161 1.5518 1.1104 1.1053 1.3649 1.5219 1.5192 1.1028 1.106 1.1061 1.1049 1.1087 1.1087 1.104 1.1021 1.1086 1.1084 -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 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 3 3 3 4 4 7 3 3 5 1 1 2 1 1 1 10 10 11 2 2 2 13 13 14 2 2 2 16 16 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 7 8 7 8 8 5 6 6 2 9 9 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 112.2086 109.1089 111.192 108.4562 109.4049 106.2578 120.7361 124.8052 114.4585 128.5424 114.2562 117.197 111.1384 110.9068 110.7879 107.8835 108.3139 107.677 111.0644 111.0846 111.7871 106.5306 108.0696 108.0909 113.1977 110.6107 110.5456 107.7902 107.9273 106.4913 -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 = 0.0|-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 4 4 7 7 8 8 3 3 3 7 7 7 8 8 8 5 5 6 6 3 3 3 6 6 6 3 3 3 5 5 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 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 2 9 2 9 2 9 10 11 12 10 11 12 10 11 12 1 9 1 9 13 14 15 13 14 15 16 17 18 16 17 -121.2664 57.9411 118.5127 -62.2798 1.6343 -179.1582 -177.4185 -57.4095 62.1089 -56.8195 63.1896 -177.2921 58.6784 178.6874 -61.7943 179.5496 0.362 -0.6358 -179.8234 120.6584 -120.9641 -0.1322 -59.1743 59.2032 -179.9649 2.1082 -118.977 123.3232 -178.0669 60.8479 -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:4,5,6,1,3,2/E:(2,3)/CRV:5.3,6.3/rA:18CC3C3CCCHHHHHHHHHHHH/rB:;s1s2;s1;s2;s2;s1;s1;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.558424 0.000000 1.501559 1.346473 0.000000 1.520442 3.381499 2.495893 0.000000 3.954579 1.502422 2.529630 4.710635 0.000000 3.031551 1.505586 2.476723 3.663964 2.528625 0.000000 1.096759 3.356632 2.119335 2.147982 4.611772 4.007388 0.000000 1.094616 2.800744 2.162066 2.160957 4.274970 2.773828 1.744524 0.000000 2.192331 2.086995 1.089224 3.042339 2.727543 3.457140 2.363090 3.045460 0.000000 2.157625 4.352795 3.443532 1.094683 5.742858 4.451966 2.472452 2.481789 3.975659 0.000000 2.171825 3.747176 2.751435 1.095409 4.859265 4.340987 2.507310 3.077239 2.922634 1.770692 0.000000 2.174593 3.249488 2.785936 1.095065 4.533819 3.215572 3.070833 2.534998 3.506521 1.770503 1.773370 0.000000 4.576699 2.145032 3.238829 5.517542 1.094685 2.792067 5.181281 4.696386 3.490451 6.489693 5.784003 5.349456 0.000000 4.570781 2.146125 3.230289 5.035062 1.094613 2.798923 5.347978 4.906402 3.469237 6.091514 5.129024 4.651440 1.779069 0.000000 4.182924 2.160155 2.681496 4.948582 1.094919 3.477907 4.635596 4.706179 2.420395 5.998196 4.886388 4.952997 1.769129 1.769096 0.000000 2.619013 2.198171 2.653986 3.075169 3.493743 1.091862 3.640594 2.136253 3.735708 3.674657 3.945517 2.594576 3.833756 3.766318 4.336078 0.000000 3.693990 2.141887 3.146529 4.562206 2.845343 1.095142 4.537172 3.227285 4.064655 5.263435 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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 1.17423 0.81425 0.72768 0.61475 0.88007 0.92474 0.88828 0.11809 0.18422 0.12435 1.17444 0.81412 0.75713 0.34065 0.90806 0.88423 0.77115 -0.07188 -0.16921 0.19551 1.17441 0.81408 0.74943 0.48736 0.89856 0.91878 0.78634 0.04886 0.19520 0.25193 1.17424 0.81437 0.72925 0.66224 0.90785 0.92325 0.88661 0.18986 0.23798 0.14924 1.17419 0.81430 0.72734 0.71013 0.89667 0.92417 0.92256 0.17441 0.23049 0.21612 1.17418 0.81428 0.72567 0.71636 0.93509 0.88816 0.92170 0.25520 0.15572 0.22195 0.51876 0.27132 0.51904 0.26506 0.52283 0.25466 0.51636 0.27073 0.51488 0.26461 0.51519 0.26252 0.51260 0.26855 0.51315 0.26746 0.51463 0.25564 0.51758 0.24104 0.51281 0.26431 0.51322 0.26964 -0.1568 0.2257 -0.0309 0.2765 -37.8675 -38.2199 -40.4465 -0.4117 0.8384 0.2230 0.9771 0.6248 -1.6019 -0.4117 0.8384 0.2230 -3.1161 -7.4386 1.9307 0.1383 -1.2370 2.8595 -1.9136 0.5876 0.7551 -0.0686 -736.9803 -223.7580 -116.7919 -3.5513 1.9354 0.0893 -1.0665 3.9001 -0.8613 -159.8046 -139.1503 -55.7225 0.4728 1.0122 -4.7005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:4,5,6,1,3,2/E:(2,3)/CRV:5.3,6.3/rA:18CC3C3CCCHHHHHHHHHHHH/rB:;s1s2;s1;s2;s2;s1;s1;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.596239 0.000000 1.516139 1.364899 0.000000 1.551760 3.676496 2.546601 0.000000 3.968855 1.521890 2.510453 4.895223 0.000000 3.177350 1.519181 2.556941 4.308776 2.557064 0.000000 1.110359 3.280724 2.152622 2.175269 4.547807 3.903090 0.000000 1.105268 2.766555 2.175278 2.183859 4.277434 2.767998 1.772475 0.000000 2.210988 2.110659 1.102756 2.841312 2.666896 3.528590 2.563511 3.123395 0.000000 2.206556 4.611845 3.506588 1.105959 5.919122 5.043816 2.506774 2.530820 3.850650 0.000000 2.203759 4.057022 2.797086 1.106143 5.036872 4.986407 2.544823 3.108311 2.642276 1.788306 0.000000 2.201330 3.671113 2.831246 1.104923 4.817440 4.167167 3.101443 2.545033 3.210332 1.792194 1.785121 0.000000 4.628005 2.181309 3.246238 5.749770 1.108651 2.831182 5.051469 4.830277 3.446515 6.717795 5.929692 5.764810 0.000000 4.626153 2.181612 3.248223 5.356006 1.108716 2.831740 5.364956 4.835655 3.446398 6.393893 5.538943 5.050831 1.777028 0.000000 4.146428 2.186818 2.633392 4.908851 1.103996 3.515010 4.611019 4.707246 2.312776 5.974705 4.803434 4.922354 1.790860 1.791155 0.000000 2.778073 2.200329 2.734764 3.876295 3.524792 1.102068 3.498057 2.037460 3.825741 4.414903 4.731437 3.782108 3.855515 3.840253 4.369692 0.000000 3.923018 2.173135 3.269147 5.224576 2.836290 1.108571 4.431861 3.485777 4.160783 5.912682 5.870174 5.202779 2.659888 3.209221 3.843545 1.786066 0.000000 3.960507 2.172166 3.291267 4.830656 2.804782 1.108379 4.824606 3.539422 4.174215 5.590828 5.511982 4.439525 3.159103 2.625836 3.821121 1.787468 1.776239 0.000000 6.4018565 1.8108488 1.5541985 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 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 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= 1804 LenP2D= 6692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 2.25D-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 -235.261917866143 -235.333665506075 -0.071747639931 -235.472606298362 -0.138940792287 -235.470555439817 0.002050858545 -235.474738043436 -0.004182603619 -235.474830895927 -0.000092852491 -235.474833121292 -0.000002225364 -235.474970584451 -0.000137463160 -235.474970662453 -0.000000078002 -235.474970662858 -0.000000000405 -235.474970666995 -0.000000004137 -235.474970667063 -0.000000000068 -235.474970667091 -0.000000000027 -235.474970667090 0.000000000001 -235.474970667 14 2.344495195487e+02 -1.019969257087e+03 3.128025082938e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7328338. IVT= 41266 IEndB= 41266 NGot= 2818572288 MDV= 2812156788 LenX= 2812156788 LenY= 2812149291 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. -6.16817103e-02 8.87778158e-02 -1.21692972e-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 -0.003986578 -0.003010609 0.005667137 0.001897956 0.014745526 -0.000717357 -0.000030052 -0.015235116 0.003714933 0.009005568 0.003188275 -0.004547997 0.006075005 -0.007618103 0.000847444 -0.002771970 0.003511032 -0.001487164 0.004233435 -0.004498274 0.003684130 -0.001249933 0.006884802 0.002900883 -0.000588751 -0.008867977 -0.001198038 0.008265999 0.002729170 -0.000127094 0.000137833 -0.004750973 -0.004120370 -0.003355844 0.003703375 -0.003944746 -0.007375933 0.002874366 0.003627375 -0.005152596 0.003296299 -0.006234165 -0.000005860 -0.006625441 -0.000127397 0.006555884 0.000153712 0.001973048 -0.005992519 0.005192235 0.005123423 -0.005661643 0.004327702 -0.005034045 0.015235116 0.005284405 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -235.479633725781 -235.479655904126 -0.000022178345 -235.479655886927 0.000000017198 -235.479655927079 -0.000000040152 -235.479655936405 -0.000000009326 -235.479655936899 -0.000000000494 -235.479655936910 -0.000000000012 -235.479655936911 0.000000000000 -235.479655937 8 2.340865998501e+02 -1.008984210878e+03 3.075279920435e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7326730. IVT= 41266 IEndB= 41266 NGot= 2818572288 MDV= 2812156788 LenX= 2812156788 LenY= 2812149291 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. (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 -9.900094 -9.889481 -9.882857 -9.882641 -9.881363 -9.878182 -0.728214 -0.681289 -0.616155 -0.600720 -0.533959 -0.454214 -0.407699 -0.389820 -0.375608 -0.364409 -0.341072 -0.331952 -0.320051 -0.312873 -0.306281 -0.286999 -0.273484 -0.192779 0.000724 0.094205 0.100645 0.117224 0.121242 0.130232 0.146070 0.156240 0.161939 0.179265 0.185356 0.189510 0.192979 0.202384 0.207385 0.231771 0.233987 0.247812 0.258749 0.276395 0.286495 0.302341 0.335328 0.340192 0.355634 0.369451 0.384214 0.391041 0.437021 0.451038 0.465400 0.489902 0.509313 0.528845 0.620824 0.682212 0.736256 0.872128 0.883059 0.939069 0.971306 1.010701 1.027858 1.037016 1.068754 1.090116 1.098592 1.112174 1.125400 1.168435 1.189691 1.318298 1.331984 1.368875 22.396512 22.566660 22.612100 22.653837 22.660814 22.748362 15.958308 15.958401 15.956322 15.956599 15.956624 15.958088 1.431697 1.370623 1.351059 1.440714 1.394313 1.237275 0.977112 1.003001 0.910950 1.003794 1.077772 1.002552 1.135105 1.151447 1.192456 1.162860 1.285191 1.171037 1.401553 1.058929 0.957682 1.020817 1.048949 0.970232 1.055353 0.925767 0.867773 1.113241 0.919041 0.985735 1.084675 1.202849 1.008869 1.163436 1.282754 1.308170 1.225045 1.349713 1.435700 1.281832 1.348584 1.246640 1.668028 1.578063 2.330540 1.806721 1.961489 1.612796 1.730926 1.660151 2.617538 1.856371 3.181156 2.117359 2.093327 3.081593 3.036151 3.083014 3.030632 3.106293 2.539026 2.725371 2.557268 2.579549 2.581278 2.576530 2.621710 2.495078 2.575583 2.624460 2.664206 2.764018 57.409189 57.409556 57.383378 57.394134 57.386114 57.394281 2.340865998501D+02 PT586.500S 2017-04-17T01:40:23.000+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 -0.450664 0.395804 -0.324954 -0.674873 -0.790400 -0.808303 0.209919 0.215899 0.222505 0.212906 0.220507 0.222290 0.218851 0.219389 0.229734 0.241374 0.222877 0.217140 0.00000 -9.87818 -0.72821 -0.68129 -0.61615 -0.60072 -0.53396 -0.45421 -0.40770 -0.38982 -0.37561 -0.36441 -0.34107 -0.33195 -0.32005 -0.31287 -0.30628 -0.28700 -0.27348 -0.19278 0.00072 0.09420 0.10064 0.11722 0.12124 0.13023 0.14607 0.15624 0.16194 0.17927 0.18536 0.18951 0.19298 0.20238 0.20739 0.23177 0.23399 0.24781 0.25875 0.27639 0.28649 0.30234 0.33533 0.34019 0.35563 0.36945 0.38421 0.39104 0.43702 0.45104 0.46540 0.48990 0.50931 0.52885 0.62082 0.68221 0.73626 0.87213 0.88306 0.93907 0.97131 1.01070 1.02786 1.03702 1.06875 1.09012 1.09859 1.11217 1.12540 1.16844 1.18969 1.31830 1.33198 1.36887 22.39651 22.56666 22.61210 22.65384 22.66081 22.74836 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 -9.90009 -9.88948 -9.88286 -9.88264 -9.88136 -9.87818 -0.72821 -0.68129 -0.61615 -0.60072 -0.53396 -0.45421 -0.40770 -0.38982 -0.37561 -0.36441 -0.34107 -0.33195 -0.32005 -0.31287 -0.30628 -0.28700 -0.27348 -0.19278 0.00072 0.09420 0.10064 0.11722 0.12124 0.13023 0.14607 0.15624 0.16194 0.17927 0.18536 0.18951 0.19298 0.20238 0.20739 0.23177 0.23399 0.24781 0.25875 0.27639 0.28649 0.30234 0.33533 0.34019 0.35563 0.36945 0.38421 0.39104 0.43702 0.45104 0.46540 0.48990 0.50931 0.52885 0.62082 0.68221 0.73626 0.87213 0.88306 0.93907 0.97131 1.01070 1.02786 1.03702 1.06875 1.09012 1.09859 1.11217 1.12540 1.16844 1.18969 1.31830 1.33198 1.36887 22.39651 22.56666 22.61210 22.65384 22.66081 22.74836 -0.00025 0.60046 0.00060 -0.00496 0.00021 -0.00204 -0.04964 -0.08153 -0.00189 -0.00629 -0.07527 -0.02170 0.00835 -0.00039 0.00544 -0.00849 0.01438 0.00020 0.00160 -0.00658 0.00227 -0.00075 0.00949 -0.00028 -0.00077 -0.04762 0.02791 0.03202 -0.03023 0.03618 0.01028 0.00653 0.00533 0.01753 -0.00199 -0.00840 0.00885 0.00618 0.01080 -0.01035 0.01291 0.00687 0.00658 -0.01814 -0.00697 -0.00301 0.01311 -0.00572 -0.03917 0.01237 -0.00046 0.00720 -0.04135 -0.04360 0.02595 -0.00250 0.02628 0.00046 0.02288 -0.00232 -0.00836 0.01114 -0.05051 0.08687 -0.06235 0.05748 -0.00469 0.04857 -0.00929 0.00269 0.00639 0.00091 -0.02340 -0.00584 -0.02475 -0.02825 0.00886 -0.03746 -0.45073 -0.81124 -0.11361 -0.74450 -1.26127 0.29098 -0.00014 0.43389 0.00047 -0.00349 0.00018 -0.00139 -0.06219 -0.10241 -0.00239 -0.00785 -0.09543 -0.02774 0.01078 -0.00061 0.00696 -0.01091 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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 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 1.17428 0.81426 0.72556 0.63357 0.86499 0.91733 0.88287 0.09945 0.18022 0.13439 1.17449 0.81413 0.75692 0.36639 0.90211 0.86970 0.76801 -0.05361 -0.16318 0.18723 1.17446 0.81411 0.75064 0.49684 0.89544 0.90144 0.78373 0.02768 0.18634 0.25656 1.17428 0.81440 0.72723 0.67579 0.89021 0.91705 0.88595 0.18100 0.23106 0.17344 1.17424 0.81432 0.72600 0.72201 0.89421 0.91072 0.91246 0.18832 0.22083 0.21843 1.17422 0.81431 0.72386 0.72549 0.92709 0.88096 0.91490 0.25043 0.16187 0.21477 0.51117 0.28535 0.51587 0.28129 0.51630 0.27643 0.51141 0.27546 0.51121 0.27798 0.51050 0.26860 0.50785 0.27780 0.50801 0.27743 0.51164 0.26174 0.51289 0.26173 0.50744 0.27324 0.50790 0.27457 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 -0.426933 0.377817 -0.287246 -0.670410 -0.781528 -0.787901 0.203474 0.202843 0.207271 0.213129 0.210815 0.220902 0.214349 0.214568 0.226621 0.225382 0.219318 0.217531 0.00000 -6.96675010e-02 8.91923976e-02 9.58244436e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1771 0.2267 0.0244 0.2887 -37.7468 -38.2283 -40.6265 -0.4606 0.6295 0.4550 1.1204 0.6389 -1.7593 -0.4606 0.6295 0.4550 -3.7275 -9.3174 4.0772 -0.0254 -0.9611 3.3721 -1.8765 -0.7660 0.3659 0.0136 -819.5857 -228.9603 -117.1726 21.5648 18.5554 22.4205 -20.4150 18.5156 -24.8216 -175.5675 -153.4434 -57.7081 -8.6145 7.0668 4.5656 0 -235.4796559 3.943E-9 1.208E-5 0.8329828,0.4750244,-1.3080073,-0.3424081,0.4679942,0.3383033 C01 [X(C6H12)] -0.0696675 0.0891924 0.0095824 @ -0.000019620 -0.000003143 0.000021845 -0.000004636 -0.000029210 -0.000026782 0.000014746 0.000047115 -0.000002962 0.000002278 -0.000009623 -0.000025399 -0.000008774 0.000011086 0.000016996 -0.000020153 0.000006076 0.000016128 0.000007684 0.000000292 -0.000000859 0.000003503 -0.000005423 -0.000008058 0.000015681 -0.000013259 0.000005532 0.000001943 -0.000003689 -0.000000523 -0.000005321 -0.000001645 -0.000000742 0.000001043 0.000000639 0.000001418 0.000001528 0.000001135 -0.000000567 0.000011444 -0.000005305 -0.000000429 -0.000000382 -0.000006371 0.000007712 -0.000005466 0.000004829 -0.000000417 0.000003832 0.000003971 0.000000806 0.000000668 0.000002524 -0.000003701 72.0642 AuxInfo=1/0/N:4,5,6,1,3,2/E:(2,3)/CRV:5.3,6.3/rA:18CC3C3CCCHHHHHHHHHHHH/rB:;s1s2;s1;s2;s2;s1;s1;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000012243 EM64L-G09RevD.01 17-Apr-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:4,5,6,1,3,2/E:(2,3)/CRV:5.3,6.3/rA:18CC3C3CCCHHHHHHHHHHHH/rB:;s1s2;s1;s2;s2;s1;s1;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8070.inp" -scrdir="/scratch/" chk=000012243-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000012243 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| 0.000082 0.000025 0.013545 0.004802 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.132212e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 231.8899552612 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:4,5,6,1,3,2/E:(2,3)/CRV:5.3,6.3/rA:18CC3C3CCCHHHHHHHHHHHH/rB:;s1s2;s1;s2;s2;s1;s1;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.596238 0.000000 1.516139 1.364899 0.000000 1.551761 3.676496 2.546601 0.000000 3.968855 1.521891 2.510453 4.895223 0.000000 3.177350 1.519181 2.556942 4.308776 2.557064 0.000000 1.110359 3.280724 2.152622 2.175269 4.547807 3.903090 0.000000 1.105268 2.766555 2.175278 2.183859 4.277435 2.767998 1.772476 0.000000 2.210989 2.110659 1.102756 2.841313 2.666896 3.528590 2.563511 3.123396 0.000000 2.206556 4.611845 3.506588 1.105959 5.919122 5.043815 2.506773 2.530820 3.850650 0.000000 2.203759 4.057021 2.797086 1.106143 5.036872 4.986407 2.544822 3.108311 2.642276 1.788305 0.000000 2.201330 3.671112 2.831246 1.104923 4.817440 4.167167 3.101443 2.545033 3.210332 1.792194 1.785120 0.000000 4.628005 2.181310 3.246238 5.749771 1.108651 2.831182 5.051469 4.830278 3.446515 6.717795 5.929692 5.764810 0.000000 4.626153 2.181612 3.248223 5.356006 1.108716 2.831740 5.364956 4.835656 3.446398 6.393892 5.538943 5.050831 1.777028 0.000000 4.146428 2.186818 2.633392 4.908852 1.103997 3.515010 4.611019 4.707247 2.312775 5.974705 4.803434 4.922354 1.790861 1.791155 0.000000 2.778073 2.200329 2.734764 3.876295 3.524792 1.102068 3.498057 2.037460 3.825742 4.414902 4.731437 3.782108 3.855515 3.840253 4.369692 0.000000 3.923017 2.173135 3.269147 5.224576 2.836291 1.108570 4.431860 3.485777 4.160783 5.912681 5.870173 5.202779 2.659889 3.209222 3.843546 1.786066 0.000000 3.960506 2.172166 3.291267 4.830656 2.804782 1.108379 4.824606 3.539422 4.174215 5.590828 5.511982 4.439524 3.159104 2.625836 3.821121 1.787468 1.776239 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:4,5,6,1,3,2/E:(2,3)/CRV:5.3,6.3/rA:18CC3C3CCCHHHHHHHHHHHH/rB:;s1s2;s1;s2;s2;s1;s1;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 6.4018556 1.8108487 1.5541984 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= 1804 LenP2D= 6692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 2.25D-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 -235.281813545464 -235.348594198522 -0.066780653058 -235.477494358699 -0.128900160178 -235.474864557750 0.002629800950 -235.479519894971 -0.004655337221 -235.479656644347 -0.000136749377 -235.479658905706 -0.000002261358 -235.479627314014 0.000031591692 -235.479627373420 -0.000000059406 -235.479627373093 0.000000000327 -235.479627378770 -0.000000005677 -235.479627379550 -0.000000000780 -235.479627379585 -0.000000000035 -235.479627379585 0.000000000000 -235.479627380 14 2.340867905892e+02 -1.008984621093e+03 3.075282478635e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7326538. IVT= 41074 IEndB= 41074 NGot= 4160749568 MDV= 4154334260 LenX= 4154334260 LenY= 4154326763 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= 4160749300 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7323664. 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= 1.16D+02 8.63D+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= 3.13D+01 1.84D+00. 54 vectors produced by pass 2 Test12= 2.53D-15 1.75D-09 XBig12= 4.48D-02 3.15D-02. 54 vectors produced by pass 3 Test12= 2.53D-15 1.75D-09 XBig12= 3.89D-06 3.07D-04. 14 vectors produced by pass 4 Test12= 2.53D-15 1.75D-09 XBig12= 1.11D-10 1.42D-06. 2 vectors produced by pass 5 Test12= 2.53D-15 1.75D-09 XBig12= 1.95D-15 5.17D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 232 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.087 4.097 61.626 4.342 1.202 50.652 139.421 14.955 96.204 13.108 4.523 79.674 (Enter /mnt/data/applications/G09/g09/l716.exe) PT195.500S 2017-04-17T01:46:00.000+02:00 -9.90007 -9.88948 -9.88285 -9.88261 -9.88136 -9.87818 -0.72821 -0.68128 -0.61615 -0.60071 -0.53396 -0.45421 -0.40769 -0.38982 -0.37560 -0.36441 -0.34107 -0.33195 -0.32005 -0.31287 -0.30628 -0.28700 -0.27348 -0.19276 0.00073 0.09421 0.10065 0.11724 0.12125 0.13024 0.14608 0.15625 0.16195 0.17928 0.18536 0.18950 0.19299 0.20239 0.20739 0.23178 0.23399 0.24782 0.25875 0.27640 0.28651 0.30236 0.33533 0.34019 0.35565 0.36947 0.38425 0.39107 0.43712 0.45103 0.46545 0.48992 0.50935 0.52891 0.62084 0.68222 0.73625 0.87214 0.88306 0.93908 0.97132 1.01070 1.02787 1.03702 1.06876 1.09012 1.09860 1.11219 1.12540 1.16844 1.18969 1.31832 1.33198 1.36890 22.39653 22.56666 22.61211 22.65384 22.66082 22.74839 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 -0.426821 0.377965 -0.287255 -0.670492 -0.781580 -0.787925 0.203451 0.202829 0.207238 0.213131 0.210832 0.220908 0.214341 0.214560 0.226633 0.225373 0.219296 0.217516 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 C C C C C C -0.020541 0.377965 -0.080018 -0.025621 -0.126046 -0.125739 0.00000 7.67872300e-02 8.11169889e-02 2.08544564e-02 8.80871146e+01 4.09712657e+00 6.16260284e+01 4.34214776e+00 1.20230073e+00 5.06523063e+01 -13.7806 -10.5495 -8.1108 -0.0007 0.0005 0.0005 42.1648 122.1273 142.9261 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 42.0472 122.1201 142.9240 196.1473 207.6034 296.4862 349.2223 397.4109 468.4646 499.4442 740.2779 813.7859 841.3388 908.4658 947.7305 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