Gaussian 09 GINC-KIMIK2124 CBGUSER 000008125 EM64L-G09RevD.01 16-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 96.0856 0 1 AuxInfo=1/0/N:8,6,7,4,5,2,3,1/CRV:1.3,3.3/rA:24CCCCCCC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6797.inp" -scrdir="/scratch/" chk=000008125.chk nprocshared=8 mem=31GB #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 000008125 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 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 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 R19 R20 R21 R22 R23 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 2 3 9 10 4 11 12 5 13 14 6 15 16 7 17 18 19 20 21 8 22 23 24 1.5302 1.5318 1.097 1.0972 1.5292 1.0966 1.0966 1.5307 1.0976 1.0978 1.5205 1.0962 1.0963 1.5009 1.0963 1.0968 1.0946 1.0946 1.0946 1.3376 1.087 1.0844 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 9 1 1 1 4 4 11 1 1 1 5 5 13 2 2 2 6 6 15 3 3 3 7 7 17 4 4 4 19 19 20 5 5 8 7 7 23 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 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 3 9 10 9 10 10 4 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 19 20 21 20 21 21 8 22 22 23 24 24 113.4429 109.3971 109.0684 109.1427 108.8154 106.7564 111.1863 109.5711 109.4388 109.8577 109.5267 107.172 113.3701 109.0366 108.7517 109.6309 109.2465 106.5772 111.5263 109.8313 109.9003 109.2343 109.0198 107.2252 111.165 109.6731 109.5874 108.7522 110.658 106.9037 110.9824 111.0048 110.262 108.3132 108.0917 108.0814 124.0004 117.3607 118.6353 120.4237 121.5612 118.0151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3 3 3 9 9 9 10 10 10 2 2 2 9 9 9 10 10 10 1 1 1 11 11 11 12 12 12 1 1 1 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 17 17 18 18 5 5 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 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 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 4 11 12 4 11 12 4 11 12 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 19 20 21 19 20 21 19 20 21 8 22 8 22 8 22 23 24 23 24 177.0767 -61.2925 55.9498 -60.8088 60.822 178.0643 55.6212 177.2521 -65.5057 -176.9794 60.5913 -55.2493 60.7647 -61.6645 -177.5051 -55.3824 -177.8116 66.3477 -178.4528 60.3014 -57.4308 60.0836 -61.1622 -178.8944 -57.3775 -178.6232 63.6445 177.1246 -62.5757 54.4876 -60.7765 59.5232 176.5865 55.6714 175.9711 -66.9656 -60.1649 60.348 -179.9077 61.4276 -178.0595 -58.3152 178.301 -61.1861 58.5582 -118.9245 61.779 120.2326 -59.064 3.0926 -176.2039 -179.6535 0.3988 -0.3654 179.6869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 144 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 24 24 24 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= 3240 NPrTT= 15792 LenC2= 3043 LenP2D= 10613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.68D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00302 0.00366 0.00377 0.00443 0.00502 0.01711 0.02892 0.03063 0.03457 0.03475 0.03511 0.03551 0.04106 0.04783 0.04811 0.04845 0.04949 0.05471 0.05539 0.05617 0.08347 0.08450 0.08457 0.08501 0.09293 0.12247 0.12279 0.12286 0.12300 0.12911 0.15783 0.15992 0.16001 0.16004 0.16020 0.16339 0.21447 0.21885 0.21905 0.21940 0.22152 0.24851 0.29076 0.29418 0.29565 0.29790 0.31837 0.33107 0.33896 0.33961 0.33986 0.34016 0.34056 0.34062 0.34076 0.34087 0.34102 0.34234 0.34287 0.34368 0.35033 0.35407 0.35525 0.38682 0.60552 RFO step: Lambda=-6.72709230D-08. 1 2 3 0.00196781 0.00000370 0.00000000 0.00000160 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.92000 2.92021 2.09854 2.09800 2.92170 2.09828 2.09787 2.93435 2.09764 2.09443 2.91774 2.09621 2.09626 2.86102 2.10030 2.09298 2.09100 2.09106 2.08934 2.56467 2.08345 2.07120 2.07394 1.97714 1.90756 1.90766 1.90593 1.90769 1.85380 1.97723 1.90817 1.90942 1.90559 1.90573 1.85362 1.96964 1.90829 1.91556 1.90617 1.90422 1.85650 1.97205 1.90438 1.90492 1.91234 1.91208 1.85434 1.96956 1.88775 1.91496 1.90824 1.91782 1.86217 1.93711 1.93705 1.94726 1.87730 1.88132 1.88096 2.19204 2.01664 2.07448 2.12514 2.12020 2.03785 -3.13667 -1.00720 1.01595 -1.00727 1.12220 -3.13783 1.01477 -3.13895 -1.11579 3.13506 1.00991 -1.02025 1.00475 -1.12040 3.13263 -1.01640 -3.14155 1.11148 3.13701 1.00514 -1.01425 1.00611 -1.12576 3.13803 -1.01355 3.13776 1.11837 -3.08417 -0.97084 1.05414 -0.95782 1.15551 -3.10269 1.06477 -3.10509 -1.08010 -1.04636 1.04028 3.13831 1.08104 -3.11550 -1.01748 3.10892 -1.08762 1.01041 -2.13379 0.99962 2.04775 -1.10201 0.00949 -3.14028 3.13655 -0.00490 0.00337 -3.13807 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00008 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00004 0.00001 0.00000 0.00001 -0.00005 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00004 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00006 -0.00003 0.00006 0.00008 0.00003 0.00001 0.00002 -0.00016 0.00004 0.00012 0.00001 0.00002 0.00002 0.00009 0.00006 0.00002 0.00004 0.00004 0.00004 0.00011 0.00003 0.00004 0.00002 -0.00008 0.00002 -0.00002 0.00009 -0.00005 0.00005 -0.00027 0.00013 -0.00006 0.00009 0.00004 0.00010 0.00006 0.00000 -0.00008 0.00004 0.00005 -0.00007 -0.00010 0.00014 0.00004 -0.00008 -0.00007 0.00009 -0.00007 0.00031 0.00011 -0.00020 -0.00004 -0.00012 0.00011 0.00002 -0.00013 0.00008 -0.00004 -0.00004 0.00000 0.00004 -0.00004 -0.00013 0.00007 0.00006 -0.00014 -0.00012 0.00004 -0.00006 -0.00004 0.00012 0.00000 0.00002 0.00018 0.00253 0.00245 0.00258 0.00249 0.00241 0.00253 0.00241 0.00233 0.00246 0.00108 0.00116 0.00095 0.00104 0.00111 0.00090 0.00085 0.00092 0.00071 -0.00061 -0.00069 -0.00060 -0.00055 -0.00063 -0.00054 -0.00059 -0.00066 -0.00057 -0.00041 -0.00022 -0.00034 -0.00036 -0.00017 -0.00029 -0.00033 -0.00014 -0.00027 -0.00288 -0.00260 -0.00309 -0.00281 -0.00281 -0.00254 0.00040 0.00047 0.00012 0.00019 0.00010 0.00000 -0.00005 -0.00005 0.00001 -0.00003 -0.00001 -0.00022 0.00000 -0.00006 -0.00001 -0.00002 -0.00001 0.00006 0.00001 0.00002 -0.00003 -0.00001 0.00000 -0.00016 0.00000 -0.00003 -0.00002 -0.00005 -0.00006 0.00002 -0.00002 0.00013 -0.00001 0.00009 -0.00008 0.00006 -0.00011 0.00003 0.00001 -0.00005 -0.00009 -0.00004 -0.00005 0.00016 0.00007 0.00007 -0.00014 -0.00003 -0.00003 0.00007 0.00004 0.00015 -0.00002 -0.00003 -0.00002 -0.00004 -0.00003 -0.00012 -0.00003 0.00003 -0.00002 0.00006 0.00008 -0.00005 0.00006 0.00000 -0.00004 -0.00006 0.00011 0.00031 0.00017 0.00017 0.00021 0.00007 0.00007 0.00017 0.00003 0.00003 -0.00052 -0.00036 -0.00037 -0.00040 -0.00024 -0.00025 -0.00044 -0.00028 -0.00029 -0.00023 -0.00015 -0.00010 -0.00011 -0.00003 0.00001 -0.00008 0.00001 0.00005 -0.00104 -0.00099 -0.00106 -0.00122 -0.00117 -0.00124 -0.00107 -0.00103 -0.00110 0.00042 0.00030 0.00041 0.00028 0.00016 0.00027 0.00035 0.00023 0.00034 -0.00167 -0.00107 -0.00172 -0.00112 -0.00164 -0.00104 0.00076 -0.00010 0.00015 -0.00071 0.00004 -0.00003 0.00001 0.00003 0.00004 -0.00002 0.00001 -0.00037 0.00004 0.00006 0.00000 0.00000 0.00001 0.00015 0.00007 0.00005 0.00001 0.00003 0.00004 -0.00005 0.00003 0.00001 0.00000 -0.00013 -0.00003 0.00000 0.00007 0.00008 0.00003 -0.00018 0.00005 0.00000 -0.00003 0.00007 0.00011 0.00001 -0.00009 -0.00012 -0.00002 0.00021 0.00000 -0.00003 0.00000 0.00001 -0.00011 0.00000 0.00013 0.00008 0.00028 0.00008 -0.00022 -0.00008 -0.00015 -0.00001 -0.00001 -0.00010 0.00007 0.00002 0.00005 -0.00005 0.00010 -0.00004 -0.00017 0.00001 0.00017 0.00018 0.00006 0.00022 0.00015 0.00003 0.00019 0.00017 0.00005 0.00021 0.00201 0.00209 0.00220 0.00209 0.00217 0.00228 0.00197 0.00205 0.00217 0.00085 0.00101 0.00084 0.00092 0.00108 0.00091 0.00077 0.00093 0.00076 -0.00165 -0.00168 -0.00166 -0.00177 -0.00180 -0.00178 -0.00166 -0.00169 -0.00167 0.00001 0.00008 0.00007 -0.00008 -0.00001 -0.00003 0.00002 0.00008 0.00007 -0.00455 -0.00368 -0.00481 -0.00394 -0.00445 -0.00358 0.00116 0.00038 0.00026 -0.00052 2.92003 2.92019 2.09854 2.09803 2.92174 2.09826 2.09788 2.93398 2.09768 2.09449 2.91774 2.09621 2.09627 2.86116 2.10038 2.09303 2.09101 2.09110 2.08938 2.56462 2.08348 2.07121 2.07394 1.97701 1.90752 1.90766 1.90600 1.90777 1.85383 1.97705 1.90822 1.90942 1.90556 1.90580 1.85373 1.96965 1.90820 1.91544 1.90615 1.90444 1.85651 1.97202 1.90438 1.90493 1.91223 1.91208 1.85447 1.96964 1.88804 1.91503 1.90802 1.91774 1.86202 1.93710 1.93704 1.94716 1.87737 1.88134 1.88101 2.19199 2.01674 2.07444 2.12497 2.12020 2.03802 -3.13649 -1.00715 1.01617 -1.00712 1.12223 -3.13764 1.01494 -3.13890 -1.11558 3.13707 1.01200 -1.01805 1.00684 -1.11823 3.13491 -1.01442 -3.13950 1.11364 3.13786 1.00615 -1.01341 1.00703 -1.12468 3.13894 -1.01278 3.13869 1.11913 -3.08582 -0.97252 1.05248 -0.95959 1.15371 -3.10447 1.06311 -3.10678 -1.08177 -1.04635 1.04036 3.13837 1.08096 -3.11552 -1.01751 3.10894 -1.08753 1.01048 -2.13834 0.99595 2.04295 -1.10595 0.00503 3.13932 3.13771 -0.00452 0.00364 -3.13859 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000015 0.008452 0.001967 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.511863e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 2 3 9 10 4 11 12 5 13 14 6 15 16 7 17 18 19 20 21 8 22 23 24 1.5452 1.5453 1.1105 1.1102 1.5461 1.1104 1.1101 1.5528 1.11 1.1083 1.544 1.1093 1.1093 1.514 1.1114 1.1076 1.1065 1.1065 1.1056 1.3572 1.1025 1.096 1.0975 -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 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 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 9 1 1 1 4 4 11 1 1 1 5 5 13 2 2 2 6 6 15 3 3 3 7 7 17 4 4 4 19 19 20 5 5 8 7 7 23 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 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 3 9 10 9 10 10 4 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 19 20 21 20 21 21 8 22 22 23 24 24 113.2818 109.2949 109.301 109.2018 109.3028 106.2148 113.2869 109.3298 109.4019 109.1822 109.1904 106.2048 112.8523 109.3371 109.7535 109.2153 109.104 106.3698 112.9901 109.1131 109.1437 109.569 109.5541 106.2457 112.8475 108.1603 109.7189 109.3341 109.883 106.6946 110.9882 110.9849 111.5696 107.5614 107.7916 107.7711 125.5947 115.5449 118.8588 121.7615 121.4783 116.7602 -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|-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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3 3 3 9 9 9 10 10 10 2 2 2 9 9 9 10 10 10 1 1 1 11 11 11 12 12 12 1 1 1 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 17 17 18 18 5 5 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 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 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 4 11 12 4 11 12 4 11 12 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 19 20 21 19 20 21 19 20 21 8 22 8 22 8 22 23 24 23 -179.7178 -57.7085 58.2099 -57.7121 64.2972 -179.7844 58.1423 -179.8484 -63.9301 179.6258 57.8636 -58.4561 57.5682 -64.194 179.4863 -58.2352 -179.9974 63.6829 179.7375 57.5905 -58.1125 57.6458 -64.5012 179.7958 -58.0723 179.7807 64.0777 -176.7097 -55.6251 60.3979 -54.8788 66.2058 -177.7712 61.007 -177.9084 -61.8855 -59.9521 59.6036 179.8116 61.939 -178.5052 -58.2972 178.1282 -62.316 57.892 -122.2574 57.2742 117.3276 -63.1407 0.5435 180.0751 179.7109 -0.2807 0.1934 -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|-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 0 0 0 0 0 0 96.0856 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0.000000 2.582048 1.546096 3.964957 0.000000 2.581261 3.966942 1.552792 5.163263 0.000000 3.960694 2.576641 5.157937 1.544001 6.506725 0.000000 3.931066 5.135604 2.555177 6.478495 1.513985 7.711790 0.000000 4.991700 6.204270 3.660733 7.529623 2.554595 8.766505 1.357166 0.000000 1.110499 2.180558 2.179452 2.809363 2.802834 4.247723 4.196191 5.351975 0.000000 1.110212 2.180425 2.180548 2.812715 2.809583 4.252654 4.235049 5.077284 1.776041 0.000000 2.180910 1.110363 2.809237 2.179784 4.254771 2.800848 5.242503 6.420182 2.537857 3.096524 0.000000 2.181681 1.110146 2.814207 2.179729 4.262381 2.804243 5.277984 6.197501 3.097184 2.536272 1.775762 0.000000 2.180852 2.810459 1.110024 4.252099 2.185835 5.273670 2.764502 4.016632 2.535801 3.096392 2.581132 3.138192 0.000000 2.184966 2.820944 1.108326 4.264502 2.183131 5.289729 2.809596 3.628429 3.097981 2.539037 3.142421 2.598806 1.775952 0.000000 2.805297 2.178073 4.246636 1.109266 5.271283 2.182138 6.636406 7.766720 2.575191 3.130672 2.534503 3.093168 4.439261 4.791390 0.000000 2.809877 2.178491 4.252788 1.109293 5.281644 2.181965 6.667941 7.587446 3.132241 2.583932 3.093589 2.532095 4.786266 4.455979 1.774679 0.000000 2.773372 4.219694 2.173073 5.237685 1.111433 6.644505 2.154446 3.243370 2.533547 3.092456 4.420093 4.764611 2.539461 3.088527 5.108641 5.414053 0.000000 2.834056 4.273789 2.190524 5.308667 1.107559 6.711104 2.158569 2.681340 3.158584 2.608672 4.805141 4.465408 3.101966 2.528894 5.482603 5.192586 1.780229 0.000000 4.283258 2.844894 5.315775 2.198218 6.722855 1.106512 7.823285 8.960731 4.469774 4.816575 2.616067 3.169604 5.197124 5.510392 2.547265 3.108402 6.806533 7.095702 0.000000 4.284111 2.842139 5.317345 2.198199 6.728293 1.106543 7.846787 8.801394 4.813030 4.477043 3.159986 2.616732 5.494404 5.215518 3.108582 2.549485 7.037908 6.870471 1.785407 0.000000 4.780694 3.540396 6.098220 2.204884 7.360460 1.105629 8.640165 9.688010 4.936655 4.941059 3.818811 3.819705 6.263845 6.278997 2.532158 2.529391 7.418803 7.491478 1.787292 1.787084 0.000000 4.297904 5.331960 2.866748 6.733795 2.224242 7.865198 1.102513 2.121747 4.469864 4.837050 5.205379 5.528577 2.624767 3.199046 6.838747 7.090519 2.589199 3.121666 7.820914 8.039536 8.832829 0.000000 5.962912 7.095290 4.546970 8.480017 3.550288 9.657080 2.146901 1.096034 6.317867 6.121538 7.211784 7.045300 4.727684 4.448314 8.726827 8.593114 4.164259 3.774219 9.784435 9.660848 10.614805 2.466465 0.000000 5.122796 6.391937 3.988226 7.608680 2.826909 8.894150 2.145202 1.097482 5.537993 4.966763 6.783730 6.329920 4.590639 3.868586 7.887797 7.505464 3.554578 2.495485 9.218098 8.888078 9.759219 3.111148 1.867878 0.000000 9.9493710 0.5110627 0.5041192 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= 110 110 110 110 110 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3240 NPrTT= 15792 LenC2= 3025 LenP2D= 10538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.87D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -313.706344892718 -313.798082345809 -0.091737453090 -313.966923662648 -0.168841316839 -313.966618140928 0.000305521720 -313.967704431536 -0.001086290609 -313.967854937488 -0.000150505951 -313.967857563707 -0.000002626220 -313.967877301190 -0.000019737482 -313.967877341575 -0.000000040385 -313.967877356787 -0.000000015213 -313.967877361173 -0.000000004385 -313.967877361260 -0.000000000087 -313.967877361266 -0.000000000006 -313.967877361271 -0.000000000005 -313.967877361 14 3.125929951313e+02 -1.442590728879e+03 4.583741844753e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21053917. IVT= 57798 IEndB= 57798 NGot= 4160749568 MDV= 4140666815 LenX= 4140666815 LenY= 4140653830 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.97722296e-01 7.34268132e-02 7.27289047e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003979367 -0.002940120 0.001952986 -0.003594771 0.008388041 -0.003297703 0.006250800 0.000141020 -0.000170823 0.000448874 -0.005097660 0.002453066 -0.001601761 -0.003127218 0.003076600 0.006382291 0.001678775 -0.001036845 0.006888538 0.008066524 0.001351870 -0.011604984 -0.005545417 -0.005510872 0.001030786 0.007602594 0.003456277 0.000059713 0.002854580 -0.007730928 0.001250953 -0.002776182 0.007571315 -0.000313042 -0.007437800 -0.003413427 -0.000520208 -0.002684253 0.007425554 -0.001522773 -0.006036405 -0.003037195 -0.000628091 0.007432185 0.003096734 -0.002311288 0.003106540 -0.007042277 0.002370485 0.008043046 0.004590828 -0.001421704 0.001272260 -0.006443781 0.001599361 -0.002664961 0.006765268 0.000209235 -0.006693107 -0.003205946 0.007960788 0.001414059 -0.001555260 0.001115227 -0.002283245 0.009627303 -0.007541516 -0.004462829 -0.000753987 -0.000527543 0.001749571 -0.008168757 0.011604984 0.004779320 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -313.972058894083 -313.972095242796 -0.000036348713 -313.972095269622 -0.000000026826 -313.972201048463 -0.000105778842 -313.972201037771 0.000000010693 -313.972201098090 -0.000000060320 -313.972201115694 -0.000000017603 -313.972201117102 -0.000000001408 -313.972201117112 -0.000000000011 -313.972201117112 0.000000000000 -313.972201117 10 3.121077439490e+02 -1.431841843522e+03 4.532884315671e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21052084. IVT= 57798 IEndB= 57798 NGot= 4160749568 MDV= 4140666815 LenX= 4140666815 LenY= 4140653830 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= 6328 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.900152 -9.892266 -9.888053 -9.886232 -9.885688 -9.885620 -9.884162 -9.877667 -0.729485 -0.706931 -0.671266 -0.625650 -0.571043 -0.520233 -0.510097 -0.489135 -0.424602 -0.407452 -0.388007 -0.373941 -0.371973 -0.351078 -0.338518 -0.328657 -0.308560 -0.302189 -0.290793 -0.279942 -0.278352 -0.271158 -0.266263 -0.217199 -0.017280 0.087698 0.090994 0.104514 0.112646 0.123155 0.126441 0.145547 0.148031 0.156279 0.161365 0.165954 0.177414 0.182253 0.183251 0.190434 0.195048 0.208500 0.211201 0.228951 0.237468 0.243373 0.251363 0.260558 0.280157 0.287249 0.298397 0.307471 0.310729 0.315928 0.329579 0.340534 0.343810 0.371024 0.376450 0.383646 0.405096 0.423659 0.445160 0.448772 0.488387 0.493688 0.505845 0.514660 0.542681 0.569542 0.598905 0.703843 0.734168 0.837523 0.868353 0.892795 0.946255 0.961413 0.989455 0.996156 1.005018 1.012961 1.063217 1.078028 1.085948 1.103487 1.146979 1.159059 1.164338 1.174772 1.189718 1.214019 1.251621 1.334531 1.378171 1.497429 22.415147 22.512572 22.578688 22.621013 22.655248 22.675896 22.684882 22.696481 15.957240 15.957602 15.958380 15.958974 15.957037 15.958238 15.958301 15.957746 1.347480 1.391992 1.431738 1.442520 1.446169 1.391763 1.156034 1.234642 0.851617 0.935546 0.975392 1.126709 1.019474 1.072364 1.121254 1.169711 1.171084 1.115342 1.155565 1.111644 1.148264 1.016959 1.421903 1.135188 1.311886 0.951336 0.995319 0.931725 1.068174 1.030199 1.061364 1.188422 1.139923 0.952439 1.087736 1.228144 0.985745 0.918909 1.214328 1.149186 1.077576 1.203965 1.211569 1.166491 1.279234 1.538877 1.428132 1.304750 1.234545 1.249049 1.155762 1.078310 1.259504 1.452874 1.336562 1.509884 1.491062 1.674815 1.485921 1.978827 1.471942 2.181298 1.840135 2.217082 2.159824 1.782524 2.645105 1.509205 2.219066 1.617231 2.906310 1.776795 2.138883 3.075404 3.051906 2.993269 3.058568 3.106042 2.866482 2.639971 3.075206 3.019230 2.564796 2.531617 2.575957 2.574062 2.573768 2.538971 2.562626 2.656227 2.564085 2.699777 2.639383 2.743643 2.734760 2.775682 57.400167 57.412144 57.413794 57.405925 57.391364 57.379708 57.370598 57.392481 3.121077439490D+02 PT440.200S 2017-04-16T02:13:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C C C C H H H H H H H H H H H H H H H H -0.373405 -0.363807 -0.385751 -0.364965 -0.466560 -0.702362 -0.047237 -0.610169 0.195613 0.193821 0.196062 0.193406 0.200820 0.212951 0.201309 0.200426 0.206032 0.205896 0.211929 0.212032 0.217100 0.224640 0.217025 0.225193 0.00000 -9.88562 -9.88416 -9.87767 -0.72948 -0.70693 -0.67127 -0.62565 -0.57104 -0.52023 -0.51010 -0.48913 -0.42460 -0.40745 -0.38801 -0.37394 -0.37197 -0.35108 -0.33852 -0.32866 -0.30856 -0.30219 -0.29079 -0.27994 -0.27835 -0.27116 -0.26626 -0.21720 -0.01728 0.08770 0.09099 0.10451 0.11265 0.12316 0.12644 0.14555 0.14803 0.15628 0.16136 0.16595 0.17741 0.18225 0.18325 0.19043 0.19505 0.20850 0.21120 0.22895 0.23747 0.24337 0.25136 0.26056 0.28016 0.28725 0.29840 0.30747 0.31073 0.31593 0.32958 0.34053 0.34381 0.37102 0.37645 0.38365 0.40510 0.42366 0.44516 0.44877 0.48839 0.49369 0.50584 0.51466 0.54268 0.56954 0.59890 0.70384 0.73417 0.83752 0.86835 0.89279 0.94626 0.96141 0.98946 0.99616 1.00502 1.01296 1.06322 1.07803 1.08595 1.10349 1.14698 1.15906 1.16434 1.17477 1.18972 1.21402 1.25162 1.33453 1.37817 1.49743 22.41515 22.51257 22.57869 22.62101 22.65525 22.67590 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0.10046 0.51487 1.23540 -0.23084 0.04094 -0.31463 -0.75905 0.34789 1.18323 -0.39218 0.31677 -0.32326 -0.40518 0.32185 0.28321 -0.44117 0.24573 0.44263 -0.20298 0.88327 -1.62393 2.00363 -0.93855 -0.50557 0.33301 -0.53604 -0.64574 -0.10730 0.48477 -0.30079 -0.32424 -0.29794 0.23530 0.10678 0.98798 -0.33204 -0.14518 0.05301 0.35997 0.39154 0.99317 1.98816 -0.22190 1.54898 -1.10725 -1.14691 -1.92066 -0.32037 -0.03231 -0.00291 -0.02109 -0.02782 -0.02906 0.02309 -0.01677 0.08463 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.17431 0.81423 0.72443 0.61623 0.85908 0.88230 0.91026 0.04446 0.14503 0.18964 1.17432 0.81424 0.72510 0.61145 0.85801 0.88189 0.90954 0.03974 0.14862 0.18950 1.17432 0.81424 0.72557 0.61491 0.85010 0.88444 0.91264 0.03961 0.15557 0.20621 1.17431 0.81429 0.72474 0.60605 0.85280 0.88401 0.91183 0.04811 0.14751 0.19081 1.17429 0.81421 0.72650 0.64826 0.86349 0.88696 0.91759 0.07820 0.15215 0.19349 1.17426 0.81436 0.72500 0.68415 0.88465 0.89975 0.91428 0.16938 0.19982 0.22953 1.17452 0.81413 0.76270 0.44546 0.88033 0.76594 0.91303 0.02046 0.17869 0.07823 1.17446 0.81429 0.75417 0.58475 0.90076 0.79381 0.91392 0.17991 0.28517 0.19703 0.51330 0.30094 0.51366 0.29454 0.51339 0.29973 0.51338 0.29698 0.51373 0.29361 0.51342 0.27569 0.51415 0.29136 0.51412 0.29079 0.50988 0.29282 0.51301 0.28201 0.51092 0.27939 0.51089 0.27912 0.51138 0.27335 0.51562 0.27278 0.51329 0.27327 0.51304 0.26993 Mulliken charges: 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 C C C C C C C C H H H H H H H H H H H H H H H H -0.359969 -0.352411 -0.377611 -0.354448 -0.455144 -0.695181 -0.033495 -0.598272 0.185761 0.191804 0.186883 0.189633 0.192664 0.210890 0.194497 0.195085 0.197306 0.204980 0.209681 0.209994 0.215273 0.211606 0.213433 0.217038 0.00000 2.11469817e-01 5.44715845e-02 4.52652859e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5375 0.1385 0.1151 0.5668 -55.6099 -53.9982 -50.6142 1.0592 -0.1228 -0.3266 -2.2025 -0.5908 2.7932 1.0592 -0.1228 -0.3266 -12.6979 2.6936 1.5075 -0.6124 -6.1156 -1.0490 -8.7586 0.3407 1.1580 3.1902 -2886.7119 -166.9729 -121.0331 75.5948 -2.0783 -2.2013 11.7491 0.2833 2.4079 -522.8824 -480.3308 -48.2678 -8.0127 -5.6084 -0.6555 0 -313.9722011 4.738E-9 2.369E-5 -1.6375004,-0.4392086,2.076709,0.7874813,-0.091265,-0.2428209 C01 [X(C8H16)] 0.2114698 0.0544716 0.0452653 @ -0.000022912 0.000036826 -0.000023841 -0.000004820 -0.000050896 0.000024577 -0.000070523 0.000008532 -0.000027792 0.000003581 0.000036672 -0.000011060 0.000111882 -0.000028189 0.000006858 -0.000007980 0.000003226 0.000013753 -0.000041958 -0.000053088 -0.000016787 0.000030207 -0.000014741 -0.000014929 0.000005012 0.000001939 0.000008912 0.000002931 0.000008329 -0.000010006 0.000001744 0.000016252 0.000008969 -0.000001397 -0.000005177 -0.000000816 0.000008328 0.000014257 0.000018190 0.000017624 -0.000022673 0.000004405 0.000004843 0.000008434 0.000020086 -0.000000972 0.000002653 -0.000006027 -0.000033502 0.000012007 0.000000182 0.000005071 -0.000001404 -0.000025835 -0.000007682 0.000014285 0.000019379 -0.000002529 -0.000000005 -0.000003623 -0.000000680 0.000034849 0.000005026 -0.000010100 -0.000022644 0.000002930 0.000002755 -0.000001807 0.000016218 0.000011077 0.000002364 -0.000008770 96.0856 AuxInfo=1/0/N:8,6,7,4,5,2,3,1/CRV:1.3,3.3/rA:24CCCCCCC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000008125 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.0856 0 1 AuxInfo=1/0/N:8,6,7,4,5,2,3,1/CRV:1.3,3.3/rA:24CCCCCCC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4941.inp" -scrdir="/scratch/" chk=000008125-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000008125 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000107 0.000038 0.025210 0.009598 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.393997e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 352.4734739687 112 256 112 32 32 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:8,6,7,4,5,2,3,1/CRV:1.3,3.3/rA:24CCCCCCC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.545196 0.000000 1.545311 2.581317 0.000000 2.582047 1.546096 3.964957 0.000000 2.581261 3.966943 1.552792 5.163263 0.000000 3.960694 2.576641 5.157937 1.544001 6.506726 0.000000 3.931066 5.135604 2.555177 6.478494 1.513984 7.711790 0.000000 4.991700 6.204270 3.660733 7.529622 2.554594 8.766505 1.357166 0.000000 1.110498 2.180557 2.179452 2.809362 2.802835 4.247722 4.196190 5.351975 0.000000 1.110211 2.180425 2.180548 2.812715 2.809583 4.252655 4.235048 5.077283 1.776040 0.000000 2.180910 1.110362 2.809237 2.179784 4.254771 2.800848 5.242502 6.420182 2.537857 3.096523 0.000000 2.181681 1.110145 2.814207 2.179729 4.262381 2.804243 5.277983 6.197500 3.097183 2.536271 1.775761 0.000000 2.180853 2.810459 1.110024 4.252099 2.185836 5.273670 2.764502 4.016632 2.535801 3.096392 2.581132 3.138191 0.000000 2.184966 2.820945 1.108326 4.264502 2.183131 5.289730 2.809595 3.628428 3.097981 2.539037 3.142422 2.598806 1.775952 0.000000 2.805297 2.178073 4.246636 1.109266 5.271284 2.182137 6.636405 7.766720 2.575191 3.130672 2.534502 3.093167 4.439260 4.791391 0.000000 2.809877 2.178491 4.252788 1.109293 5.281644 2.181965 6.667941 7.587446 3.132241 2.583933 3.093588 2.532095 4.786267 4.455980 1.774679 0.000000 2.773372 4.219694 2.173073 5.237685 1.111433 6.644505 2.154445 3.243369 2.533548 3.092455 4.420093 4.764610 2.539461 3.088526 5.108641 5.414053 0.000000 2.834055 4.273789 2.190524 5.308666 1.107559 6.711104 2.158568 2.681340 3.158584 2.608671 4.805141 4.465408 3.101967 2.528894 5.482603 5.192586 1.780229 0.000000 4.283258 2.844893 5.315775 2.198218 6.722855 1.106512 7.823284 8.960730 4.469774 4.816574 2.616067 3.169604 5.197124 5.510392 2.547265 3.108402 6.806533 7.095702 0.000000 4.284112 2.842139 5.317345 2.198199 6.728294 1.106543 7.846787 8.801394 4.813030 4.477043 3.159987 2.616732 5.494404 5.215519 3.108582 2.549485 7.037908 6.870471 1.785407 0.000000 4.780694 3.540395 6.098220 2.204884 7.360460 1.105628 8.640164 9.688009 4.936654 4.941059 3.818811 3.819705 6.263845 6.278997 2.532158 2.529391 7.418803 7.491478 1.787293 1.787084 0.000000 4.297905 5.331960 2.866748 6.733795 2.224242 7.865198 1.102512 2.121747 4.469864 4.837049 5.205379 5.528577 2.624767 3.199046 6.838747 7.090520 2.589200 3.121666 7.820914 8.039537 8.832829 0.000000 5.962912 7.095290 4.546970 8.480017 3.550288 9.657080 2.146902 1.096034 6.317868 6.121537 7.211784 7.045300 4.727685 4.448314 8.726827 8.593115 4.164260 3.774220 9.784435 9.660849 10.614805 2.466464 0.000000 5.122795 6.391937 3.988225 7.608680 2.826909 8.894150 2.145202 1.097482 5.537992 4.966763 6.783729 6.329920 4.590639 3.868586 7.887797 7.505464 3.554578 2.495485 9.218098 8.888078 9.759218 3.111147 1.867878 0.000000 C8H16 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 0 0 0 0 0 96.0856 AuxInfo=1/0/N:8,6,7,4,5,2,3,1/CRV:1.3,3.3/rA:24CCCCCCC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 9.9493713 0.5110627 0.5041192 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= 3240 NPrTT= 15792 LenC2= 3025 LenP2D= 10538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.87D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -313.730031839256 -313.813816532629 -0.083784693373 -313.971320036708 -0.157503504079 -313.971277390489 0.000042646219 -313.971986862410 -0.000709471921 -313.972087515069 -0.000100652660 -313.972091199366 -0.000003684296 -313.972195464405 -0.000104265039 -313.972195485231 -0.000000020826 -313.972195499056 -0.000000013825 -313.972195501851 -0.000000002795 -313.972195503140 -0.000000001288 -313.972195503162 -0.000000000023 -313.972195503165 -0.000000000003 -313.972195503 14 3.121078033461e+02 -1.431841951559e+03 4.532884787410e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21052276. IVT= 57990 IEndB= 57990 NGot= 2818572288 MDV= 2798489343 LenX= 2798489343 LenY= 2798476358 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= 6328 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21050694. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 3.41D-15 1.33D-09 XBig12= 1.07D+02 6.70D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 3.41D-15 1.33D-09 XBig12= 1.92D+01 1.84D+00. 72 vectors produced by pass 2 Test12= 3.41D-15 1.33D-09 XBig12= 5.29D-02 3.01D-02. 70 vectors produced by pass 3 Test12= 3.41D-15 1.33D-09 XBig12= 4.04D-06 2.33D-04. 21 vectors produced by pass 4 Test12= 3.41D-15 1.33D-09 XBig12= 7.85D-11 7.53D-07. 1 vectors produced by pass 5 Test12= 3.41D-15 1.33D-09 XBig12= 2.37D-15 6.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 308 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.932 -2.555 71.815 8.430 2.379 74.101 151.778 -4.549 114.631 22.576 5.133 131.978 (Enter /mnt/data/applications/G09/g09/l716.exe) PT376.100S 2017-04-16T02:14:13.000+02:00 -9.90015 -9.89226 -9.88805 -9.88623 -9.88569 -9.88562 -9.88416 -9.87767 -0.72948 -0.70693 -0.67126 -0.62565 -0.57104 -0.52023 -0.51010 -0.48913 -0.42460 -0.40745 -0.38801 -0.37394 -0.37197 -0.35108 -0.33852 -0.32866 -0.30856 -0.30219 -0.29079 -0.27994 -0.27835 -0.27116 -0.26626 -0.21720 -0.01729 0.08770 0.09100 0.10452 0.11264 0.12316 0.12644 0.14555 0.14803 0.15628 0.16136 0.16595 0.17741 0.18225 0.18325 0.19043 0.19505 0.20850 0.21120 0.22895 0.23746 0.24338 0.25136 0.26055 0.28016 0.28725 0.29840 0.30748 0.31073 0.31593 0.32958 0.34054 0.34382 0.37103 0.37645 0.38365 0.40511 0.42366 0.44518 0.44877 0.48839 0.49368 0.50584 0.51466 0.54268 0.56955 0.59890 0.70385 0.73417 0.83752 0.86835 0.89279 0.94625 0.96141 0.98946 0.99616 1.00502 1.01295 1.06322 1.07803 1.08595 1.10349 1.14698 1.15906 1.16433 1.17477 1.18972 1.21401 1.25162 1.33453 1.37817 1.49743 22.41515 22.51257 22.57869 22.62101 22.65525 22.67590 22.68488 22.69648 1-A. Mulliken charges: 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 C C C C C C C C H H H H H H H H H H H H H H H H -0.359950 -0.352433 -0.377588 -0.354403 -0.455240 -0.695203 -0.033360 -0.598365 0.185762 0.191800 0.186885 0.189639 0.192655 0.210891 0.194487 0.195071 0.197323 0.204976 0.209682 0.209997 0.215277 0.211595 0.213448 0.217053 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C C C C C C 0.017612 0.024092 0.025957 0.035156 -0.052941 -0.060247 0.178235 -0.167864 0.00000 -2.11531073e-01 3.45037388e-02 -6.18053663e-02 1.16932373e+02 -2.55479420e+00 7.18151181e+01 8.42974193e+00 2.37946598e+00 7.41012484e+01 -9.1709 -0.0003 -0.0003 -0.0002 4.9348 21.9513 46.9765 59.1704 77.8954 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.7647 58.4070 77.8741 101.7587 126.1404 138.9557 221.6598 225.4603 272.6410 364.2413 434.6459 459.3094 636.1260 721.7160 736.2615 787.1417 872.5553 885.0469 921.6177 939.5711 967.1097 1003.8965 1005.4734 1025.1691 1043.9521 1067.3984 1079.1342 1114.1520 1173.8265 1198.5593 1225.9839 1244.0671 1271.5270 1276.6439 1286.0834 1289.0533 1295.3644 1319.2422 1345.9927 1353.6645 1388.8908 1423.7544 1457.7643 1462.7562 1465.6070 1473.6898 1476.4542 1481.9137 1488.7365 1657.0390 2950.2273 2952.0491 2955.5417 2965.8441 2970.0916 2972.1113 2987.8661 3001.8358 3014.0679 3029.0228 3044.5464 3068.4771 3070.1526 3070.9604 3088.8404 3192.2091 3.1304 1.8923 2.4665 2.6480 1.7832 2.1877 2.3480 1.1383 3.6813 2.3747 2.2684 2.5584 1.5243 1.0644 1.1063 1.1879 1.2329 1.9124 1.8472 1.3317 1.3156 1.1585 2.3837 3.3056 1.4820 2.4514 2.2307 2.3221 2.0641 1.5866 1.2970 1.3172 1.2215 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