Gaussian 09 GINC-KIMIK2033 CBGUSER 000141346 EM64L-G09RevD.01 14-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 120.107 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8,9,10)/CRV:1.3,2.3/rA:22CCCCCCCCC3C3HHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1s2;s3s4;s5;s6s9;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18468.inp" -scrdir="/scratch/" chk=000141346.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 000141346 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R24 R25 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 2 5 7 11 6 7 12 4 5 8 13 6 8 14 9 15 10 16 17 18 19 20 10 21 22 1.5255 1.5489 1.5105 1.0829 1.5488 1.5106 1.0829 1.5255 1.549 1.5106 1.083 1.549 1.5107 1.0829 1.5337 1.0939 1.5336 1.0939 1.0854 1.0814 1.0815 1.0854 1.3487 1.081 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 A46 A47 A48 2 2 5 5 7 1 1 6 6 7 4 4 5 5 8 3 3 6 6 8 1 1 1 3 3 9 2 2 2 4 4 10 1 1 2 2 17 3 3 4 4 19 5 5 10 6 6 9 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 5 11 7 11 11 6 12 7 12 12 5 13 8 13 13 6 14 8 14 14 3 9 15 9 15 15 4 10 16 10 16 16 17 18 17 18 18 19 20 19 20 20 10 21 21 9 22 22 109.6963 117.9131 125.389 113.2276 118.3368 109.6963 117.9088 125.3874 113.2315 118.3369 109.6946 117.9146 125.3826 113.2273 118.3425 109.6949 117.9144 125.3771 113.2352 118.3399 103.8591 109.8521 110.9866 109.8488 110.9772 111.0869 103.8555 109.856 110.9774 109.8545 110.975 111.0919 117.1071 120.1449 117.1029 120.1436 112.5629 120.1424 117.106 120.1457 117.109 112.5618 113.4542 122.6568 123.889 113.4507 122.6598 123.8895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 5 5 11 11 2 2 2 7 7 7 11 11 11 5 5 11 11 1 1 1 7 7 7 12 12 12 6 6 12 12 5 5 13 13 4 4 4 8 8 8 13 13 13 5 5 13 13 3 3 3 8 8 8 14 14 14 6 6 14 14 1 1 3 3 15 15 2 2 4 4 16 16 5 5 21 21 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 2 2 2 2 5 5 5 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 6 12 6 12 3 9 15 3 9 15 3 9 15 17 18 17 18 4 10 16 4 10 16 4 10 16 17 18 17 18 6 14 6 14 1 9 15 1 9 15 1 9 15 19 20 19 20 2 10 16 2 10 16 2 10 16 19 20 19 20 10 21 10 21 10 21 9 22 9 22 9 22 6 22 6 22 -0.0021 131.5814 -131.584 -0.0005 -62.8049 54.6398 177.8828 -129.007 -11.5622 111.6808 71.1996 -171.3556 -48.1127 -158.9443 -16.2209 -0.0827 142.6407 62.809 -54.6424 -177.888 129.0058 11.5545 -111.6912 -71.1929 171.3558 48.1101 158.9396 16.225 0.0691 -142.6455 0.0069 -131.586 131.588 -0.0049 62.799 -54.6481 -177.8824 129.0027 11.5556 -111.6786 -71.2058 171.3471 48.1129 16.2199 158.9352 -142.6385 0.0768 -62.8128 54.6395 177.8826 -129.01 -11.5576 111.6855 71.1991 -171.3485 -48.1055 -16.2145 -158.9402 142.6451 -0.0806 -56.8168 123.1746 56.8294 -123.1792 179.9992 -0.0094 56.8261 -123.1808 -56.8211 123.172 -179.9955 -0.0025 -0.0037 -179.9967 -179.9949 0.0121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3528 LenP2D= 13276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.51D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00943 0.00992 0.01276 0.01516 0.01608 0.01687 0.01689 0.01779 0.02133 0.02767 0.02998 0.03010 0.03030 0.04189 0.04278 0.04740 0.04748 0.05093 0.06042 0.06589 0.07233 0.07851 0.08395 0.09269 0.10183 0.10543 0.10832 0.11797 0.12136 0.12447 0.15147 0.15913 0.16000 0.16043 0.19419 0.19506 0.20598 0.21434 0.21686 0.25931 0.26263 0.26328 0.27017 0.27371 0.29938 0.30401 0.31309 0.34369 0.34478 0.35288 0.35353 0.35596 0.35639 0.35643 0.35649 0.35820 0.35838 0.35870 0.36045 0.51228 RFO step: Lambda=-3.06907918D-06. 1 2 0.00076232 0.00000058 0.00000100 0.00000084 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A43 A44 A45 A46 A47 A48 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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.90521 2.95561 2.90782 2.07098 2.95563 2.90783 2.07100 2.90520 2.95562 2.90782 2.07098 2.95563 2.90783 2.07100 2.87012 2.08486 2.86983 2.08487 2.07044 2.06634 2.06633 2.07044 2.57525 2.06992 2.06991 1.92319 2.08287 2.14172 2.00355 2.05640 1.92311 2.08281 2.14172 2.00369 2.05630 1.92320 2.08288 2.14172 2.00354 2.05640 1.92311 2.08282 2.14172 2.00368 2.05632 1.79697 1.90672 1.94363 1.90671 1.94363 1.95911 1.79705 1.90678 1.94353 1.90678 1.94353 1.95912 2.04139 2.07493 2.04137 2.07493 1.99926 2.07493 2.04139 2.07492 2.04137 1.99927 1.99642 2.12236 2.16441 1.99644 2.12237 2.16438 0.00004 2.37366 -2.37353 0.00010 -1.09062 0.93424 3.10813 -2.25384 -0.22898 1.94492 1.32066 -2.93767 -0.76377 -2.74055 -0.22042 -0.04414 2.47600 1.09061 -0.93439 -3.10827 2.25377 0.22877 -1.94511 -1.32064 2.93755 0.76367 2.74063 0.22054 0.04406 -2.47602 -0.00003 -2.37364 2.37353 -0.00008 1.09062 -0.93424 -3.10813 2.25384 0.22898 -1.94491 -1.32067 2.93766 0.76377 0.22040 2.74055 -2.47600 0.04414 -1.09061 0.93439 3.10827 -2.25378 -0.22878 1.94510 1.32063 -2.93755 -0.76368 -0.22054 -2.74062 2.47602 -0.04407 -0.97679 2.16481 0.97678 -2.16480 3.14159 0.00000 0.97686 -2.16472 -0.97687 2.16473 3.14159 0.00001 0.00001 3.14159 3.14159 -0.00001 -0.00029 0.00005 -0.00015 -0.00018 0.00006 -0.00016 -0.00018 -0.00029 0.00005 -0.00015 -0.00018 0.00006 -0.00015 -0.00019 -0.00013 -0.00007 -0.00013 -0.00007 -0.00021 -0.00021 -0.00021 -0.00021 0.00021 -0.00016 -0.00016 0.00000 0.00006 0.00015 -0.00014 0.00000 0.00000 0.00006 0.00015 -0.00014 0.00000 0.00000 0.00006 0.00015 -0.00014 0.00000 0.00000 0.00006 0.00015 -0.00014 0.00000 0.00002 0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00002 0.00002 -0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00013 -0.00001 -0.00013 0.00019 -0.00013 -0.00001 -0.00013 -0.00001 0.00019 -0.00006 0.00006 0.00001 -0.00007 0.00006 0.00001 0.00000 -0.00016 0.00016 0.00000 0.00002 0.00007 0.00004 -0.00003 0.00001 -0.00001 -0.00004 0.00001 -0.00002 -0.00008 0.00007 -0.00011 0.00004 -0.00002 -0.00007 -0.00004 0.00003 -0.00001 0.00001 0.00004 -0.00001 0.00002 0.00008 -0.00007 0.00011 -0.00004 0.00000 0.00016 -0.00016 0.00000 -0.00002 -0.00006 -0.00004 0.00003 -0.00001 0.00001 0.00004 -0.00001 0.00002 -0.00007 0.00008 -0.00004 0.00011 0.00002 0.00007 0.00004 -0.00003 0.00001 -0.00001 -0.00004 0.00001 -0.00002 0.00007 -0.00008 0.00004 -0.00011 -0.00003 -0.00003 0.00003 0.00003 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00008 0.00018 -0.00004 0.00008 0.00018 -0.00004 -0.00013 0.00008 0.00018 -0.00004 0.00008 0.00018 -0.00004 -0.00010 -0.00003 -0.00010 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00006 -0.00003 -0.00003 -0.00003 0.00015 -0.00017 0.00012 -0.00009 -0.00003 0.00015 -0.00017 0.00012 -0.00009 -0.00003 0.00015 -0.00017 0.00012 -0.00009 -0.00003 0.00015 -0.00017 0.00012 -0.00009 -0.00009 0.00007 -0.00011 0.00008 -0.00011 0.00014 -0.00009 0.00008 -0.00011 0.00007 -0.00011 0.00014 -0.00003 -0.00018 -0.00003 -0.00018 0.00029 -0.00018 -0.00003 -0.00018 -0.00003 0.00029 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00032 -0.00033 0.00000 -0.00009 -0.00002 0.00014 -0.00013 -0.00005 0.00010 0.00024 0.00031 0.00047 0.00003 0.00028 -0.00030 -0.00005 0.00009 0.00002 -0.00014 0.00013 0.00006 -0.00010 -0.00023 -0.00031 -0.00046 -0.00003 -0.00028 0.00030 0.00005 0.00000 -0.00032 0.00032 0.00000 0.00009 0.00002 -0.00014 0.00013 0.00005 -0.00010 -0.00023 -0.00031 -0.00047 -0.00028 -0.00003 0.00005 0.00030 -0.00009 -0.00002 0.00014 -0.00013 -0.00006 0.00010 0.00023 0.00031 0.00046 0.00028 0.00003 -0.00005 -0.00030 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00133 0.00006 -0.00027 -0.00052 0.00007 -0.00028 -0.00052 -0.00133 0.00006 -0.00027 -0.00052 0.00007 -0.00028 -0.00052 -0.00051 -0.00016 -0.00050 -0.00016 -0.00063 -0.00055 -0.00055 -0.00063 0.00055 -0.00046 -0.00046 -0.00013 0.00024 0.00086 -0.00133 0.00077 -0.00013 0.00024 0.00085 -0.00133 0.00078 -0.00013 0.00023 0.00086 -0.00132 0.00077 -0.00013 0.00023 0.00086 -0.00132 0.00076 0.00032 0.00021 -0.00031 0.00021 -0.00031 -0.00008 0.00032 0.00021 -0.00031 0.00022 -0.00031 -0.00008 -0.00060 -0.00097 -0.00060 -0.00098 0.00207 -0.00097 -0.00060 -0.00098 -0.00060 0.00206 -0.00040 0.00031 0.00009 -0.00041 0.00031 0.00010 -0.00001 -0.00202 0.00200 -0.00001 -0.00003 0.00046 0.00029 -0.00032 0.00018 0.00001 -0.00123 -0.00073 -0.00090 -0.00109 0.00046 -0.00063 0.00092 0.00004 -0.00046 -0.00029 0.00033 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-0.00115 -0.00062 -0.00116 -0.00063 0.00236 -0.00042 0.00034 0.00008 -0.00043 0.00034 0.00009 -0.00001 -0.00169 0.00168 -0.00001 -0.00012 0.00045 0.00043 -0.00044 0.00012 0.00011 -0.00099 -0.00042 -0.00043 -0.00106 0.00074 -0.00093 0.00086 0.00013 -0.00044 -0.00043 0.00046 -0.00012 -0.00011 0.00100 0.00043 0.00044 0.00106 -0.00072 0.00094 -0.00085 0.00000 0.00168 -0.00168 0.00000 0.00013 -0.00044 -0.00043 0.00045 -0.00012 -0.00011 0.00099 0.00043 0.00043 -0.00073 0.00106 -0.00086 0.00093 -0.00013 0.00044 0.00044 -0.00045 0.00012 0.00011 -0.00100 -0.00043 -0.00043 0.00072 -0.00106 0.00085 -0.00093 -0.00028 -0.00029 0.00029 0.00029 0.00001 0.00000 0.00029 0.00028 -0.00028 -0.00029 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 2.90375 2.95576 2.90773 2.07042 2.95578 2.90773 2.07044 2.90375 2.95576 2.90773 2.07042 2.95578 2.90773 2.07044 2.86951 2.08467 2.86923 2.08468 2.06977 2.06574 2.06574 2.06977 2.57573 2.06943 2.06943 1.92304 2.08326 2.14241 2.00234 2.05708 1.92295 2.08319 2.14240 2.00249 2.05699 1.92304 2.08326 2.14241 2.00234 2.05708 1.92295 2.08320 2.14240 2.00248 2.05700 1.79720 1.90700 1.94321 1.90700 1.94321 1.95917 1.79728 1.90707 1.94311 1.90707 1.94311 1.95918 2.04076 2.07379 2.04074 2.07377 2.00162 2.07379 2.04076 2.07376 2.04074 2.00163 1.99600 2.12270 2.16449 1.99601 2.12271 2.16447 0.00003 2.37197 -2.37185 0.00009 -1.09074 0.93468 3.10857 -2.25428 -0.22885 1.94503 1.31967 -2.93809 -0.76420 -2.74161 -0.21968 -0.04507 2.47686 1.09074 -0.93483 -3.10870 2.25423 0.22866 -1.94521 -1.31963 2.93798 0.76411 2.74169 0.21982 0.04500 -2.47687 -0.00003 -2.37196 2.37185 -0.00008 1.09074 -0.93468 -3.10856 2.25428 0.22886 -1.94502 -1.31967 2.93809 0.76420 0.21967 2.74161 -2.47686 0.04507 -1.09074 0.93483 3.10870 -2.25423 -0.22866 1.94521 1.31963 -2.93798 -0.76411 -0.21982 -2.74169 2.47686 -0.04500 -0.97707 2.16452 0.97707 -2.16452 3.14159 0.00000 0.97715 -2.16444 -0.97715 2.16444 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000294 0.000094 0.003604 0.000762 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.957186e-06 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 R24 R25 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 2 5 7 11 6 7 12 4 5 8 13 6 8 14 9 15 10 16 17 18 19 20 10 21 22 1.5374 1.564 1.5388 1.0959 1.5641 1.5388 1.0959 1.5374 1.564 1.5387 1.0959 1.5641 1.5388 1.0959 1.5188 1.1033 1.5186 1.1033 1.0956 1.0935 1.0935 1.0956 1.3628 1.0954 1.0953 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 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 A43 A44 A45 A46 A47 A48 2 2 5 5 7 1 1 6 6 7 4 4 5 5 8 3 3 6 6 8 1 1 1 3 3 9 2 2 2 4 4 10 1 1 2 2 17 3 3 4 4 19 5 5 10 6 6 9 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 5 11 7 11 11 6 12 7 12 12 5 13 8 13 13 6 14 8 14 14 3 9 15 9 15 15 4 10 16 10 16 16 17 18 17 18 18 19 20 19 20 20 10 21 21 9 22 22 110.1909 119.3397 122.7116 114.7949 117.8229 110.1861 119.336 122.7117 114.8032 117.8172 110.191 119.3401 122.7118 114.7943 117.8232 110.1862 119.3365 122.7115 114.8021 117.8183 102.9589 109.2469 111.3618 109.2467 111.3615 112.249 102.9631 109.2506 111.3559 109.2504 111.3558 112.2494 116.963 118.885 116.9617 118.8845 114.5494 118.8849 116.9629 118.884 116.9618 114.5497 114.3862 121.6025 124.0113 114.3873 121.603 124.0097 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 5 5 11 11 2 2 2 7 7 7 11 11 11 5 5 11 11 1 1 1 7 7 7 12 12 12 6 6 12 12 5 5 13 13 4 4 4 8 8 8 13 13 13 5 5 13 13 3 3 3 8 8 8 14 14 14 6 6 14 14 1 1 3 3 15 15 2 2 4 4 16 16 5 5 21 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 2 2 2 2 5 5 5 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 12 6 12 3 9 15 3 9 15 3 9 15 17 18 17 18 4 10 16 4 10 16 4 10 16 17 18 17 18 6 14 6 14 1 9 15 1 9 15 1 9 15 19 20 19 20 2 10 16 2 10 16 2 10 16 19 20 19 20 10 21 10 21 10 21 9 22 9 22 9 22 6 22 6 0.0022 136.001 -135.9932 0.0056 -62.488 53.5279 178.0829 -129.1354 -13.1195 111.4354 75.6682 -168.3159 -43.7609 -157.022 -12.6289 -2.5289 141.8643 62.4871 -53.5367 -178.0908 129.1315 13.1076 -111.4465 -75.667 168.3092 43.7551 157.0263 12.6361 2.5245 -141.8657 -0.0019 -135.9997 135.9932 -0.0046 62.4879 -53.5282 -178.0828 129.1354 13.1194 -111.4352 -75.6685 168.3154 43.7608 12.6282 157.0217 -141.8644 2.5291 -62.4874 53.5367 178.0905 -129.1319 -13.1079 111.446 75.6665 -168.3094 -43.7556 -12.6359 -157.0262 141.8654 -2.5249 -55.9659 124.0344 55.9655 -124.0342 179.9996 -0.0001 55.9699 -124.0295 -55.9704 124.0302 -180.0 0.0005 0.0003 179.9997 180.0 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:9,10,7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8,9,10)/CRV:1.3,2.3/rA:22CCCCCCCCC3C3HHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1s2;s3s4;s5;s6s9;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.525455 0.000000 2.438800 2.876588 0.000000 2.876504 2.438700 1.525456 0.000000 1.548904 2.513722 1.548956 2.513739 0.000000 2.513647 1.548814 2.513776 1.548995 2.569493 0.000000 1.510533 1.510597 3.730922 3.730867 2.718591 2.718548 0.000000 3.730927 3.730912 1.510622 1.510702 2.718638 2.718676 4.772000 0.000000 2.522829 2.902066 2.522820 2.902093 1.533670 2.411938 2.964258 2.964120 0.000000 2.902063 2.522773 2.902139 2.522899 2.412031 1.533620 2.964223 2.964200 1.348749 0.000000 1.082919 2.246416 2.792099 3.415961 2.212432 3.379252 2.237697 4.238790 3.484784 3.945691 0.000000 2.246386 1.082943 3.416043 2.791982 3.379302 2.212416 2.237774 4.238771 3.945705 3.484768 2.539293 0.000000 2.792185 3.416178 1.082967 2.246472 2.212510 3.379459 4.238826 2.237879 3.484814 3.945821 2.715800 3.718075 0.000000 3.416024 2.792084 2.246380 1.082855 3.379314 2.212556 4.238749 2.237833 3.945682 3.484820 3.717935 2.715700 2.539393 0.000000 2.192999 3.473234 2.192927 3.473179 1.093859 3.662697 3.378691 3.378620 2.180787 3.342116 2.506487 4.284603 2.506407 4.284551 0.000000 3.473121 2.192821 3.473215 2.192952 3.662726 1.093883 3.378625 3.378695 3.342109 2.180823 4.284494 2.506324 4.284684 2.506449 4.755374 0.000000 2.225708 2.225717 4.593484 4.593391 3.636902 3.636809 1.085357 5.724640 4.027923 4.027857 2.519127 2.519133 4.932207 4.932091 4.159757 4.159579 0.000000 2.256497 2.256540 4.190435 4.190407 2.984529 2.984485 1.081401 5.056169 2.701566 2.701524 3.129313 3.129390 4.865911 4.865854 3.582701 3.582682 1.802256 0.000000 4.190363 4.190350 2.256618 2.256727 2.984515 2.984557 5.056093 1.081484 2.701286 2.701384 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94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.17423 0.81422 0.73023 0.50689 0.87811 0.91258 0.85834 0.06524 0.20485 0.07134 1.17423 0.81422 0.73023 0.50690 0.87812 0.91271 0.85820 0.06527 0.20617 0.07005 1.17423 0.81422 0.73023 0.50696 0.87808 0.91254 0.85833 0.06526 0.20481 0.07136 1.17423 0.81422 0.73023 0.50695 0.87805 0.91270 0.85821 0.06530 0.20618 0.07006 1.17433 0.81410 0.72902 0.60030 0.84588 0.85590 0.92390 0.06174 0.01070 0.18512 1.17433 0.81410 0.72903 0.60027 0.84589 0.85600 0.92382 0.06174 0.01077 0.18498 1.17418 0.81430 0.73114 0.60759 0.87052 0.94568 0.88691 0.11392 0.23244 0.16521 1.17418 0.81430 0.73113 0.60766 0.87049 0.94562 0.88688 0.11392 0.23239 0.16525 1.17444 0.81407 0.75306 0.51371 0.76094 0.90186 0.92891 0.25160 0.11597 0.05092 1.17444 0.81407 0.75307 0.51368 0.76095 0.90096 0.92983 0.25160 0.11346 0.05344 0.52274 0.23179 0.52273 0.23179 0.52272 0.23184 0.52276 0.23172 0.52289 0.24248 0.52288 0.24250 0.51770 0.24646 0.51605 0.24162 0.51602 0.24169 0.51768 0.24650 0.52143 0.24185 0.52144 0.24183 -0.0001 0.4954 -0.0045 0.4954 -61.0518 -55.8437 -59.1149 -0.0005 -0.0005 -0.0277 -2.3817 2.8264 -0.4448 -0.0005 -0.0005 -0.0277 -0.0014 -4.3487 0.0219 0.0009 5.3049 -0.0476 0.0002 -1.0242 0.0194 -0.0003 -754.4251 -342.8661 -336.1445 -0.0028 -0.0013 -0.0027 0.1974 -0.0007 -0.1380 -183.0160 -209.4383 -106.6043 -0.2248 0.0016 -0.0002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:9,10,7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8,9,10)/CRV:1.3,2.3/rA:22CCCCCCCCC3C3HHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1s2;s3s4;s5;s6s9;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.537373 0.000000 2.447366 2.890212 0.000000 2.890210 2.447452 1.537367 0.000000 1.564042 2.543536 1.564044 2.543535 0.000000 2.543469 1.564050 2.543466 1.564052 2.616908 0.000000 1.538752 1.538759 3.746054 3.746111 2.723081 2.723095 0.000000 3.746053 3.746109 1.538750 1.538755 2.723083 2.723091 4.766414 0.000000 2.513780 2.900692 2.513778 2.900691 1.518803 2.423317 2.916265 2.916264 0.000000 2.900691 2.513720 2.900685 2.513717 2.423435 1.518649 2.916279 2.916269 1.362762 0.000000 1.095918 2.283779 2.863556 3.494964 2.254976 3.452304 2.267810 4.332876 3.494571 3.971192 0.000000 2.283742 1.095924 3.495029 2.863747 3.452380 2.255089 2.267756 4.333037 3.971221 3.494541 2.611284 0.000000 2.863551 3.494968 1.095916 2.283777 2.254971 3.452304 4.332875 2.267810 3.494565 3.971186 2.859770 3.872740 0.000000 3.495019 2.863732 2.283745 1.095927 3.452378 2.255079 4.333025 2.267768 3.971219 3.494533 3.872725 2.860098 2.611295 0.000000 2.218218 3.511940 2.218217 3.511935 1.103261 3.719627 3.395599 3.395596 2.189257 3.371052 2.540084 4.363928 2.540072 4.363925 0.000000 3.511852 2.218155 3.511847 2.218155 3.719635 1.103265 3.395617 3.395609 3.370956 2.189130 4.363827 2.540105 4.363827 2.540090 4.821899 0.000000 2.257652 2.257643 4.632277 4.632334 3.653829 3.653842 1.095631 5.750180 3.987968 3.987969 2.547409 2.547298 5.060362 5.060520 4.184376 4.184380 0.000000 2.277924 2.277925 4.154313 4.154364 2.944538 2.944553 1.093458 4.970070 2.596786 2.596837 3.156623 3.156583 4.905856 4.905996 3.563054 3.563111 1.841620 0.000000 4.154307 4.154354 2.277921 2.277916 2.944537 2.944538 4.970062 1.093457 2.596780 2.596816 4.905855 4.905997 3.156622 3.156586 3.563052 3.563091 6.029907 4.931570 0.000000 4.632275 4.632333 2.257649 2.257641 3.653828 3.653839 5.750179 1.095630 3.987964 3.987959 5.060361 5.060535 2.547409 2.547317 4.184369 4.184372 6.685143 6.029914 1.841622 0.000000 3.375844 3.921089 3.375841 3.921087 2.291312 3.467313 3.650949 3.650945 1.095352 2.174126 4.280809 5.008337 4.280800 5.008336 2.512071 4.334672 4.657220 3.096459 3.096453 4.657213 0.000000 3.921089 3.375759 3.921085 3.375760 3.467431 2.291175 3.650964 3.650960 2.174108 1.095350 5.008318 4.280740 5.008314 4.280736 4.334770 2.511934 4.657218 3.096529 3.096513 4.657213 2.588119 0.000000 2.4629101 1.4285652 1.4282419 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= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3528 LenP2D= 13238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.57D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -387.428196279275 -387.481113384637 -0.052917105363 -387.604438082083 -0.123324697446 -387.604772332880 -0.000334250797 -387.606372534185 -0.001600201305 -387.606391436696 -0.000018902510 -387.606391797731 -0.000000361036 -387.606362596517 0.000029201215 -387.606362812728 -0.000000216212 -387.606362808129 0.000000004599 -387.606362817189 -0.000000009060 -387.606362817844 -0.000000000655 -387.606362817942 -0.000000000098 -387.606362817952 -0.000000000010 -387.606362818 14 3.859097968398e+02 -1.974078201136e+03 6.631640493709e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31118393. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.22279242e-05 1.94905429e-01 -1.75408754e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.010355718 0.005191492 -0.005640738 0.010293883 0.005298900 0.005527186 -0.010342570 0.005184738 -0.005616153 -0.010298967 0.005164377 0.005490577 0.000021635 -0.017985956 -0.004220914 0.000049780 -0.017959459 0.004505780 -0.011665289 -0.009974970 0.000101750 0.011626322 -0.009964530 0.000092445 -0.000017823 0.014619846 -0.008925743 0.000008546 0.014820966 0.008682868 -0.003104290 0.007175325 -0.005321777 -0.003127603 0.007250068 0.005205485 0.003106576 0.007145171 -0.005305843 0.003132233 0.007301032 0.005233945 -0.000007807 -0.000244767 -0.006794809 0.000002238 -0.000140604 0.006782185 -0.005232477 0.004841579 -0.000045225 0.001405478 -0.009386490 0.000080398 -0.001419926 -0.009327400 0.000084542 0.005211797 0.004834423 -0.000037344 0.000005197 -0.006977694 -0.006996747 -0.000002652 -0.006866048 0.007118131 0.017985956 0.007100985 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -387.612127540241 -387.612176553075 -0.000049012833 -387.612174846651 0.000001706424 -387.612179104357 -0.000004257706 -387.611844311577 0.000334792780 -387.611844718776 -0.000000407200 -387.611844715643 0.000000003133 -387.611844734586 -0.000000018943 -387.611844735350 -0.000000000764 -387.611844735747 -0.000000000397 -387.611844735764 -0.000000000017 -387.611844735776 -0.000000000012 -387.611844736 12 3.854865502420e+02 -1.968027740798e+03 6.604277185644e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31118149. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.906783 -9.906766 -9.897283 -9.897261 -9.897180 -9.897175 -9.892969 -9.892464 -9.886696 -9.886691 -0.813334 -0.758582 -0.699332 -0.667559 -0.601870 -0.514392 -0.509942 -0.506742 -0.503181 -0.468228 -0.434366 -0.411821 -0.407030 -0.390124 -0.380545 -0.341362 -0.333072 -0.308528 -0.307599 -0.300533 -0.299854 -0.241174 -0.226608 -0.224721 -0.222720 -0.212022 -0.019971 0.078181 0.090221 0.098599 0.109275 0.118395 0.121622 0.123417 0.133091 0.137538 0.141312 0.142789 0.153847 0.169875 0.172953 0.195605 0.201248 0.212857 0.222236 0.241770 0.244643 0.272208 0.276316 0.277691 0.290392 0.298381 0.301174 0.311499 0.319310 0.349125 0.351541 0.353846 0.365388 0.385574 0.386906 0.394403 0.394457 0.413940 0.414185 0.430633 0.448099 0.448221 0.482079 0.483713 0.486762 0.505174 0.514917 0.538586 0.557646 0.564106 0.593186 0.603022 0.618975 0.650003 0.664834 0.737485 0.737968 0.902108 0.906069 0.954300 0.965464 0.996095 1.033138 1.038131 1.078833 1.083531 1.115181 1.132070 1.175438 1.207862 1.211979 1.220637 1.261182 1.265256 1.275443 1.313009 1.412481 1.568645 22.386593 22.547259 22.554514 22.610244 22.617227 22.645378 22.658658 22.665520 22.668892 22.729079 15.958207 15.959982 15.957486 15.959909 15.957209 15.957818 15.954005 15.957301 15.956804 15.957390 1.327516 1.470434 1.574956 1.475167 1.418853 1.373962 1.396319 1.425324 1.308066 0.888098 0.916215 1.345414 1.125776 1.174060 1.112177 1.172828 1.117708 1.274655 1.195087 1.162923 1.246809 1.333467 1.372675 1.417918 1.312946 1.227810 1.394497 1.474282 1.089338 1.269069 1.200829 1.115600 1.100642 1.054391 1.136322 1.105332 1.539203 1.273380 1.369786 1.299862 1.314470 1.289162 1.100931 0.923278 1.381758 1.488059 1.201033 1.586509 0.990930 1.525021 1.070040 1.373179 1.704050 1.539338 1.213457 1.472198 1.454166 1.417733 1.619130 1.958768 1.688174 1.775055 1.484240 1.836861 2.532377 2.408235 2.018647 2.469954 1.949080 2.855195 1.928777 2.117732 1.561702 1.844144 1.935635 2.155221 2.334273 1.657011 1.494706 1.579975 3.106480 2.313977 1.731338 2.936083 2.910422 2.910968 2.995967 3.089301 3.137775 2.918847 3.116307 3.230463 2.884958 2.769404 2.758443 2.703472 2.785119 2.697836 2.676258 2.726515 2.640760 2.733508 2.836609 3.077829 57.421862 57.402052 57.429854 57.403874 57.385836 57.381997 57.399026 57.387785 57.383183 57.376654 3.854865502420D+02 PT399.300S 2017-07-14T21:02:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C C C C C H H H H H H H H H H H H -0.216028 -0.216094 -0.216027 -0.216123 -0.200984 -0.200924 -0.541886 -0.541822 -0.265483 -0.265491 0.245465 0.245479 0.245440 0.245511 0.234626 0.234614 0.235841 0.242330 0.242289 0.235821 0.236714 0.236732 0.00000 -9.89717 -9.89297 -9.89246 -9.88670 -9.88669 -0.81333 -0.75858 -0.69933 -0.66756 -0.60187 -0.51439 -0.50994 -0.50674 -0.50318 -0.46823 -0.43437 -0.41182 -0.40703 -0.39012 -0.38054 -0.34136 -0.33307 -0.30853 -0.30760 -0.30053 -0.29985 -0.24117 -0.22661 -0.22472 -0.22272 -0.21202 -0.01997 0.07818 0.09022 0.09860 0.10927 0.11839 0.12162 0.12342 0.13309 0.13754 0.14131 0.14279 0.15385 0.16988 0.17295 0.19560 0.20125 0.21286 0.22224 0.24177 0.24464 0.27221 0.27632 0.27769 0.29039 0.29838 0.30117 0.31150 0.31931 0.34913 0.35154 0.35385 0.36539 0.38557 0.38691 0.39440 0.39446 0.41394 0.41419 0.43063 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0.25051 0.51831 0.25051 0.51357 0.25422 0.51064 0.25074 0.51064 0.25074 0.51357 0.25421 0.51549 0.25151 0.51549 0.25149 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 C C C C C C C C C C H H H H H H H H H H H H -0.212203 -0.212257 -0.212203 -0.212255 -0.196522 -0.196439 -0.530059 -0.530060 -0.263770 -0.263778 0.239878 0.239883 0.239878 0.239882 0.231174 0.231173 0.232218 0.238613 0.238613 0.232220 0.233000 0.233014 0.00000 -2.76868345e-06 1.73297535e-01 -1.51407194e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.4405 -0.0038 0.4405 -61.6490 -56.1620 -58.7167 -0.0001 -0.0001 -0.0217 -2.8064 2.6805 0.1258 -0.0001 -0.0001 -0.0217 -0.0004 -6.4882 0.0252 0.0000 5.5120 -0.0472 0.0000 -1.1230 0.0354 0.0000 -765.5578 -342.7801 -342.1258 -0.0015 -0.0021 -0.0016 0.1943 -0.0042 -0.1831 -183.1302 -211.3575 -106.7977 -0.2376 -0.0012 -0.0008 0 -387.6118447 4.114E-9 2.125E-4 -2.0864741,1.992919,0.093555,-0.0000554,-0.0000483,-0.0161411 C01 [X(C10H12)] -0.0000028 0.1732975 -0.0015141 @ -0.000375003 -0.000056000 0.000424666 -0.000377836 -0.000064853 -0.000422412 0.000372961 -0.000056226 0.000421638 0.000375917 -0.000062529 -0.000417990 0.000000594 0.000144353 0.000063194 0.000000409 0.000138943 -0.000067322 -0.000461195 -0.000037198 0.000000841 0.000461991 -0.000037050 0.000001183 0.000000168 -0.000055643 -0.000489746 -0.000001292 -0.000054735 0.000486496 0.000187115 -0.000167588 0.000014150 0.000187648 -0.000171690 -0.000006475 -0.000186478 -0.000166827 0.000014371 -0.000186371 -0.000172786 -0.000008000 -0.000000220 0.000010584 0.000066572 -0.000000055 0.000003016 -0.000067411 0.000292108 0.000092899 0.000000033 0.000277106 0.000188605 -0.000002432 -0.000276482 0.000188003 -0.000002716 -0.000291271 0.000093007 0.000000095 -0.000000091 0.000124480 0.000107145 0.000000276 0.000119232 -0.000115881 120.107 AuxInfo=1/0/N:9,10,7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8,9,10)/CRV:1.3,2.3/rA:22CCCCCCCCC3C3HHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1s2;s3s4;s5;s6s9;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000141346 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.107 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8,9,10)/CRV:1.3,2.3/rA:22CCCCCCCCC3C3HHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1s2;s3s4;s5;s6s9;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21369.inp" -scrdir="/scratch/" chk=000141346-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000141346 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000512 0.000213 0.005568 0.001812 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.630112e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 534.5016103310 124 288 124 36 36 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 22 22 22 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 0 120.107 AuxInfo=1/0/N:9,10,7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8,9,10)/CRV:1.3,2.3/rA:22CCCCCCCCC3C3HHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1s2;s3s4;s5;s6s9;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.537374 0.000000 2.447366 2.890212 0.000000 2.890210 2.447452 1.537368 0.000000 1.564042 2.543537 1.564044 2.543535 0.000000 2.543469 1.564050 2.543466 1.564051 2.616908 0.000000 1.538752 1.538758 3.746053 3.746111 2.723081 2.723094 0.000000 3.746053 3.746110 1.538751 1.538755 2.723084 2.723090 4.766414 0.000000 2.513779 2.900692 2.513778 2.900691 1.518803 2.423317 2.916265 2.916264 0.000000 2.900691 2.513720 2.900685 2.513717 2.423435 1.518649 2.916279 2.916270 1.362762 0.000000 1.095918 2.283779 2.863555 3.494965 2.254976 3.452304 2.267810 4.332877 3.494571 3.971193 0.000000 2.283743 1.095924 3.495029 2.863748 3.452379 2.255089 2.267756 4.333037 3.971221 3.494541 2.611285 0.000000 2.863551 3.494968 1.095916 2.283777 2.254971 3.452304 4.332874 2.267811 3.494565 3.971186 2.859770 3.872740 0.000000 3.495019 2.863732 2.283746 1.095927 3.452378 2.255079 4.333024 2.267768 3.971219 3.494534 3.872726 2.860098 2.611296 0.000000 2.218218 3.511940 2.218216 3.511935 1.103260 3.719626 3.395598 3.395596 2.189257 3.371052 2.540083 4.363927 2.540071 4.363925 0.000000 3.511851 2.218155 3.511847 2.218154 3.719635 1.103265 3.395616 3.395608 3.370956 2.189129 4.363827 2.540104 4.363827 2.540091 4.821898 0.000000 2.257653 2.257643 4.632277 4.632334 3.653829 3.653842 1.095632 5.750180 3.987968 3.987970 2.547408 2.547298 5.060362 5.060520 4.184375 4.184379 0.000000 2.277924 2.277925 4.154312 4.154365 2.944537 2.944553 1.093458 4.970070 2.596786 2.596837 3.156622 3.156583 4.905856 4.905996 3.563053 3.563111 1.841620 0.000000 4.154306 4.154354 2.277921 2.277915 2.944537 2.944538 4.970061 1.093457 2.596779 2.596815 4.905855 4.905997 3.156621 3.156586 3.563051 3.563091 6.029907 4.931570 0.000000 4.632275 4.632333 2.257649 2.257641 3.653829 3.653838 5.750179 1.095630 3.987964 3.987959 5.060362 5.060535 2.547409 2.547317 4.184369 4.184372 6.685143 6.029914 1.841622 0.000000 3.375844 3.921090 3.375841 3.921087 2.291313 3.467313 3.650949 3.650945 1.095352 2.174126 4.280809 5.008338 4.280800 5.008337 2.512072 4.334671 4.657221 3.096460 3.096453 4.657213 0.000000 3.921089 3.375759 3.921086 3.375759 3.467431 2.291175 3.650964 3.650960 2.174108 1.095349 5.008318 4.280740 5.008314 4.280737 4.334770 2.511934 4.657219 3.096529 3.096513 4.657213 2.588119 0.000000 C10H12 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 0 120.107 AuxInfo=1/0/N:9,10,7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8,9,10)/CRV:1.3,2.3/rA:22CCCCCCCCC3C3HHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1s2;s3s4;s5;s6s9;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.4629098 1.4285651 1.4282419 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= 3570 NPrTT= 18012 LenC2= 3528 LenP2D= 13238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.57D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -387.444098747704 -387.492997291786 -0.048898544082 -387.610438810900 -0.117441519114 -387.610546791857 -0.000107980958 -387.612159845096 -0.001613053239 -387.612180493319 -0.000020648223 -387.612181415428 -0.000000922109 -387.611844980725 0.000336434702 -387.611845368252 -0.000000387527 -387.611845252039 0.000000116213 -387.611845408701 -0.000000156662 -387.611845409664 -0.000000000962 -387.611845409990 -0.000000000326 -387.611845409993 -0.000000000003 -387.611845409989 0.000000000004 -387.611845410 15 3.854865451532e+02 -1.968027700541e+03 6.604276996465e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31118357. IVT= 66418 IEndB= 66418 NGot= 939524096 MDV= 909422554 LenX= 909422554 LenY= 909406737 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31122010. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.59D-15 1.45D-09 XBig12= 1.34D+02 7.04D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.59D-15 1.45D-09 XBig12= 3.76D+01 2.19D+00. 66 vectors produced by pass 2 Test12= 4.59D-15 1.45D-09 XBig12= 1.39D-01 8.69D-02. 66 vectors produced by pass 3 Test12= 4.59D-15 1.45D-09 XBig12= 5.83D-05 1.29D-03. 38 vectors produced by pass 4 Test12= 4.59D-15 1.45D-09 XBig12= 7.35D-09 1.25D-05. 3 vectors produced by pass 5 Test12= 4.59D-15 1.45D-09 XBig12= 2.07D-13 7.21D-08. 1 vectors produced by pass 6 Test12= 4.59D-15 1.45D-09 XBig12= 2.18D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 306 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.044 0.000 85.050 0.000 0.003 89.843 151.598 0.000 144.263 0.000 0.025 184.150 (Enter /mnt/data/applications/G09/g09/l716.exe) PT732.500S 2017-07-14T21:06:00.000+02:00 -9.90678 -9.90677 -9.89728 -9.89726 -9.89718 -9.89718 -9.89297 -9.89246 -9.88670 -9.88669 -0.81333 -0.75858 -0.69933 -0.66756 -0.60187 -0.51439 -0.50994 -0.50674 -0.50318 -0.46823 -0.43437 -0.41182 -0.40703 -0.39012 -0.38054 -0.34136 -0.33307 -0.30853 -0.30760 -0.30053 -0.29985 -0.24117 -0.22661 -0.22472 -0.22272 -0.21202 -0.01997 0.07818 0.09022 0.09860 0.10927 0.11839 0.12162 0.12342 0.13309 0.13754 0.14131 0.14279 0.15385 0.16988 0.17295 0.19560 0.20125 0.21286 0.22224 0.24177 0.24464 0.27221 0.27632 0.27769 0.29039 0.29838 0.30117 0.31150 0.31931 0.34913 0.35154 0.35385 0.36539 0.38557 0.38691 0.39440 0.39446 0.41394 0.41419 0.43063 0.44810 0.44822 0.48208 0.48371 0.48676 0.50517 0.51492 0.53859 0.55765 0.56411 0.59319 0.60302 0.61897 0.65000 0.66483 0.73748 0.73797 0.90211 0.90607 0.95430 0.96546 0.99610 1.03314 1.03813 1.07883 1.08353 1.11518 1.13207 1.17544 1.20786 1.21198 1.22064 1.26118 1.26526 1.27544 1.31301 1.41248 1.56865 22.38659 22.54726 22.55451 22.61024 22.61723 22.64538 22.65866 22.66552 22.66889 22.72908 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 C C C C C C C C C C H H H H H H H H H H H H -0.212218 -0.212247 -0.212218 -0.212245 -0.196508 -0.196443 -0.530057 -0.530058 -0.263770 -0.263781 0.239881 0.239880 0.239882 0.239879 0.231171 0.231176 0.232218 0.238613 0.238613 0.232220 0.232999 0.233014 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C 0.027663 0.027633 0.027664 0.027634 0.034663 0.034732 -0.059226 -0.059225 -0.030771 -0.030767 0.00000 1.89984746e-06 -1.73303952e-01 1.13117507e-04 9.90442127e+01 -8.82669147e-08 8.50497166e+01 -2.53598234e-05 2.98989125e-03 8.98431307e+01 -0.0005 -0.0003 -0.0002 20.2619 30.2586 32.8380 267.5615 286.1117 298.1292 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 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 267.5615 286.1070 298.1275 338.5898 433.1171 479.4240 494.4101 596.7421 620.5676 633.1411 715.0937 718.3582 758.9360 785.4130 790.9565 817.0260 856.1690 887.8970 908.5816 934.6931 942.2518 946.8500 966.8527 1008.0596 1019.5937 1042.3567 1052.6607 1054.8969 1059.1430 1080.8863 1085.6097 1086.5736 1104.9256 1125.8340 1174.0397 1189.3280 1200.6594 1219.1684 1257.0581 1269.2837 1272.1185 1296.1467 1324.7970 1366.2182 1368.3857 1436.9123 1446.2893 1624.7094 3040.1601 3043.9337 3089.9340 3090.6577 3107.7413 3110.8367 3123.4144 3126.5443 3128.8999 3158.9367 3194.1848 3195.0506 2.8237 3.1973 2.7223 2.3697 4.0908 3.5688 2.2459 4.3948 4.5555 2.6222 2.0808 1.7294 2.8027 1.8815 2.1368 1.9854 1.5912 3.1322 1.9427 2.7008 2.8568 1.3631 2.2135 1.3612 2.5705 2.6707 1.2996 1.1866 1.2909 1.2662 1.3501 1.2901 1.5850 1.1052 1.5544 1.4075 1.4634 1.3450 2.4874 1.6468 1.4426 1.2860 2.0672 1.8102 1.7194 1.2113 1.3124 5.9868 1.0869 1.0877 1.0566 1.0564 1.0881 1.0881 1.0948 1.0866 1.0954 1.1052 1.1136 1.1134 0.1191 0.1542 0.1426 0.1601 0.4521 0.4833 0.3235 0.9221 1.0336 0.6193 0.6269 0.5258 0.9511 0.6838 0.7876 0.7809 0.6872 1.4549 0.9449 1.3902 1.4944 0.7200 1.2192 0.8150 1.5744 1.7097 0.8485 0.7780 0.8532 0.8716 0.9375 0.8974 1.1401 0.8254 1.2623 1.1730 1.2429 1.1779 2.3158 1.5632 1.3755 1.2729 2.1376 1.9908 1.8969 1.4736 1.6174 9.3110 5.9187 5.9380 5.9436 5.9455 6.1919 6.2042 6.2926 6.2581 6.3183 6.4980 6.6943 6.6964 0.2531 0.0534 0.0000 7.2360 0.0000 0.7192 0.5151 9.6772 0.8120 0.0000 17.0518 32.8099 0.0000 22.1217 0.9616 5.2321 34.0461 13.3115 3.0579 1.9871 2.4252 0.0000 0.3189 0.0000 0.0000 10.0240 0.1967 0.0000 35.0647 0.0000 0.0105 4.7785 2.6199 0.0139 0.5720 0.9737 0.3250 0.0000 11.4041 8.0358 0.0000 1.9621 0.1426 5.6555 0.6566 22.0395 2.7016 0.6517 70.7574 0.8343 47.1505 3.6303 0.0002 35.6977 14.8907 13.0532 48.2990 23.2845 5.2807 21.4368 6 6 6 6 6 6 6 6 6 6 1 1 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