Gaussian 09 GINC-KIMIK2025 CBGUSER 000139677 EM64L-G09RevD.01 15-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:6,7,8,9,10,4,5,3,1,2/E:(1,2,3)/CRV:5.3,7.3/rA:28CCCCC3CCCCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s1;s2;s2;s2;s4;s5s9;s1;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31708.inp" -scrdir="/scratch/" chk=000139677.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 000139677 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 12 12 12 12 12 12 12 12 12 12 1 1 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 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 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 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 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 R26 R27 R28 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 2 3 5 11 6 7 8 4 12 13 9 14 15 10 16 17 18 19 20 21 22 23 24 25 10 26 27 28 1.5289 1.5396 1.508 1.0996 1.5376 1.5376 1.5374 1.5264 1.0932 1.0961 1.5299 1.096 1.0977 1.3405 1.0849 1.0944 1.0971 1.0958 1.0937 1.0945 1.0978 1.0958 1.0967 1.0948 1.499 1.0965 1.096 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 A53 A54 2 2 2 3 3 5 1 1 1 6 6 7 1 1 1 4 4 12 3 3 3 9 9 14 1 1 10 2 2 2 17 17 18 2 2 2 20 20 21 2 2 2 23 23 24 4 4 4 10 10 26 5 5 9 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 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 3 5 11 5 11 11 6 7 8 7 8 8 4 12 13 12 13 13 9 14 15 14 15 15 10 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 10 26 27 26 27 27 9 28 28 110.0465 110.8849 109.1121 112.3296 107.8832 106.4316 109.6988 109.7007 109.7007 109.2381 109.2449 109.2412 111.3352 113.3284 110.2616 106.8585 107.8044 106.9873 111.1448 110.2303 109.3286 109.6988 109.5633 106.7729 123.3056 120.0145 116.5963 113.133 110.5118 111.5382 105.7134 108.6154 106.9872 113.4555 113.1707 109.6443 108.4134 105.3644 106.2645 111.2719 110.7038 112.7358 107.315 108.2524 106.2884 113.0115 109.7999 108.9569 108.4136 109.4232 107.0626 123.2549 119.2601 117.4648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 3 3 3 5 5 5 11 11 11 2 2 2 5 5 5 11 11 11 2 2 3 3 11 11 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 1 1 1 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 1 1 16 16 4 4 26 26 27 27 1 1 1 1 1 1 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 2 2 2 2 2 2 2 2 2 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 9 9 9 9 9 9 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 6 7 8 6 7 8 6 7 8 4 12 13 4 12 13 4 12 13 10 16 10 16 10 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 9 14 15 9 14 15 9 14 15 10 26 27 10 26 27 10 26 27 9 28 9 28 5 28 5 28 5 28 178.1824 -61.822 58.1785 -56.9204 63.0752 -176.9243 59.9929 179.9885 -60.011 167.2493 46.7511 -73.1401 43.1853 -77.3128 162.796 -73.806 165.6959 45.8047 -137.107 46.3324 -13.5099 169.9294 104.3452 -72.2155 73.6777 -168.0105 -49.1284 -46.5996 71.7123 -169.4056 -166.0409 -47.729 71.1531 71.5324 -52.5397 -170.9803 -168.1914 67.7365 -50.7042 -48.7479 -172.82 68.7394 53.7765 173.0234 -68.0642 -66.5038 52.7431 171.6555 174.0568 -66.6963 52.2161 -58.9757 179.1739 62.097 65.2594 -56.591 -173.6679 179.9649 58.1145 -58.9624 43.3572 -77.8175 165.2205 165.5166 44.3418 -72.6202 -77.5776 161.2477 44.2857 -1.5703 -179.8937 175.0993 -3.2241 -13.6737 164.6779 108.2827 -73.3657 -135.2745 43.077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 4656 NPrTT= 22842 LenC2= 4552 LenP2D= 16166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.85D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00281 0.00305 0.00452 0.00517 0.00592 0.01277 0.01311 0.01765 0.03031 0.03115 0.03897 0.04271 0.04672 0.04902 0.05047 0.05162 0.05318 0.05339 0.05368 0.05504 0.05511 0.05536 0.05652 0.05864 0.05977 0.06372 0.07862 0.08104 0.08273 0.09296 0.10180 0.12012 0.14428 0.14791 0.15567 0.15803 0.15913 0.15971 0.16000 0.16000 0.16000 0.16017 0.16029 0.16034 0.16261 0.17261 0.19428 0.20760 0.21506 0.27635 0.28510 0.28649 0.28799 0.29166 0.29969 0.31392 0.32053 0.33130 0.33714 0.33865 0.33950 0.34024 0.34056 0.34070 0.34135 0.34141 0.34151 0.34172 0.34278 0.34321 0.34393 0.34410 0.34711 0.35186 0.35619 0.37030 0.57527 RFO step: Lambda=-4.11897918D-08. 1 2 0.00035792 0.00000010 0.00000011 0.00000007 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 R26 R27 R28 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 A49 A50 A51 A52 A53 A54 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 D77 D78 D79 2.99221 2.93553 2.88305 2.10933 2.93899 2.93264 2.93555 2.92285 2.09495 2.08913 2.92209 2.09217 2.09543 2.56943 2.07624 2.08765 2.09070 2.09204 2.08904 2.08865 2.09129 2.09246 2.09110 2.08719 2.86923 2.10028 2.09506 2.07827 1.98860 1.96607 1.83246 1.92154 1.87060 1.87646 1.91115 1.94604 1.91562 1.90307 1.88087 1.90589 1.94561 1.91409 1.92111 1.89827 1.91407 1.86896 1.93798 1.92546 1.90339 1.92407 1.90435 1.86698 2.17260 2.04523 2.06526 1.95984 1.92478 1.93730 1.87269 1.88358 1.88268 1.94925 1.94300 1.92473 1.88102 1.87798 1.88528 1.94108 1.92380 1.95247 1.88170 1.88574 1.87633 1.94110 1.92097 1.92632 1.91162 1.91603 1.84542 2.15565 2.08119 2.04631 2.96388 -1.21168 0.90250 -1.11427 0.99335 3.10754 0.92250 3.03013 -1.13887 3.01261 0.90931 -1.14257 0.78446 -1.31885 2.91246 -1.25142 2.92846 0.87658 -2.48826 0.66835 -0.24770 2.90891 1.78451 -1.34206 1.11523 -3.08039 -0.99491 -1.01829 1.06928 -3.12843 -3.08504 -0.99747 1.08801 1.08223 -1.02130 -3.11368 -3.08861 1.09105 -1.00133 -1.03761 -3.14114 1.04966 0.93980 3.02585 -1.17067 -1.14027 0.94578 3.03245 3.07798 -1.11916 0.96751 -1.09003 3.05463 1.00898 1.02254 -1.11599 3.12154 3.06110 0.92257 -1.12308 0.78277 -1.33901 2.91380 2.92211 0.80032 -1.23005 -1.31566 2.84574 0.81537 -0.02346 3.12724 3.10296 -0.02953 -0.24759 2.88507 1.87964 -1.27089 -2.38457 0.74808 0.00001 -0.00002 -0.00005 -0.00002 -0.00002 0.00000 0.00000 -0.00006 -0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00005 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00004 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00004 0.00003 0.00002 0.00000 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00004 0.00002 0.00002 0.00002 0.00000 0.00001 0.00002 0.00002 -0.00008 0.00001 -0.00001 0.00006 0.00001 0.00001 0.00002 0.00002 -0.00007 -0.00004 0.00006 0.00001 0.00010 0.00006 -0.00008 -0.00002 -0.00006 -0.00001 0.00005 -0.00012 0.00004 -0.00002 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00005 0.00000 0.00001 -0.00002 0.00005 -0.00002 -0.00003 0.00004 -0.00003 -0.00002 0.00002 0.00004 -0.00004 -0.00001 -0.00001 0.00001 0.00004 0.00002 -0.00005 0.00004 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00027 0.00025 0.00023 0.00030 0.00028 0.00026 0.00030 0.00029 0.00026 -0.00026 -0.00034 -0.00032 -0.00026 -0.00034 -0.00032 -0.00031 -0.00039 -0.00037 0.00022 0.00025 0.00017 0.00020 0.00023 0.00026 0.00076 0.00073 0.00074 0.00074 0.00071 0.00072 0.00071 0.00069 0.00070 0.00051 0.00043 0.00048 0.00053 0.00045 0.00050 0.00058 0.00050 0.00055 0.00020 0.00023 0.00023 0.00019 0.00021 0.00021 0.00019 0.00021 0.00022 0.00026 0.00034 0.00038 0.00039 0.00047 0.00050 0.00034 0.00042 0.00045 -0.00012 -0.00020 -0.00017 -0.00025 -0.00033 -0.00030 -0.00023 -0.00031 -0.00028 -0.00003 0.00001 -0.00007 -0.00002 0.00000 -0.00004 0.00007 0.00003 0.00006 0.00002 0.00007 -0.00008 -0.00017 -0.00005 -0.00003 0.00002 0.00003 -0.00013 -0.00005 -0.00001 0.00000 -0.00002 -0.00009 -0.00008 -0.00002 -0.00001 -0.00007 -0.00001 -0.00006 -0.00004 -0.00008 -0.00002 -0.00006 -0.00004 -0.00011 -0.00006 0.00001 -0.00003 0.00002 -0.00004 -0.00019 0.00009 0.00008 0.00003 -0.00015 0.00003 0.00002 -0.00004 0.00006 0.00008 0.00004 -0.00009 0.00008 -0.00003 -0.00003 0.00003 0.00009 -0.00012 -0.00005 -0.00001 0.00001 0.00007 -0.00009 0.00004 0.00005 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00002 -0.00002 0.00000 -0.00008 0.00006 0.00001 0.00002 -0.00011 0.00004 -0.00001 0.00001 0.00005 0.00015 0.00009 -0.00008 0.00000 -0.00011 -0.00006 0.00006 -0.00001 -0.00005 -0.00048 -0.00061 -0.00047 -0.00037 -0.00050 -0.00037 -0.00046 -0.00060 -0.00046 0.00016 0.00023 0.00020 0.00012 0.00019 0.00016 -0.00001 0.00006 0.00003 -0.00023 -0.00023 -0.00016 -0.00017 0.00000 -0.00001 -0.00051 -0.00049 -0.00049 -0.00043 -0.00040 -0.00041 -0.00054 -0.00051 -0.00052 -0.00051 -0.00042 -0.00042 -0.00071 -0.00061 -0.00061 -0.00061 -0.00051 -0.00052 0.00024 0.00016 0.00019 0.00037 0.00030 0.00032 0.00034 0.00027 0.00029 0.00036 0.00039 0.00040 0.00025 0.00028 0.00029 0.00025 0.00028 0.00029 -0.00064 -0.00080 -0.00073 -0.00073 -0.00089 -0.00082 -0.00064 -0.00080 -0.00073 -0.00021 -0.00015 -0.00021 -0.00014 0.00061 0.00055 0.00082 0.00076 0.00069 0.00062 0.00007 -0.00006 -0.00018 -0.00004 -0.00004 0.00002 0.00004 -0.00013 -0.00006 0.00002 0.00003 0.00001 -0.00009 -0.00006 -0.00001 0.00000 -0.00005 0.00000 -0.00005 -0.00002 -0.00005 -0.00001 -0.00005 -0.00002 -0.00010 -0.00005 0.00002 -0.00001 -0.00006 -0.00003 -0.00020 0.00015 0.00009 0.00004 -0.00013 0.00006 -0.00005 -0.00008 0.00012 0.00009 0.00014 -0.00002 0.00000 -0.00005 -0.00009 0.00002 0.00014 -0.00023 -0.00002 -0.00003 0.00006 0.00008 -0.00009 0.00004 0.00005 -0.00003 0.00001 0.00007 0.00001 -0.00002 -0.00004 0.00007 -0.00003 -0.00003 -0.00004 0.00003 -0.00001 0.00004 -0.00007 0.00000 -0.00003 -0.00001 0.00006 0.00018 0.00011 -0.00012 0.00003 -0.00015 -0.00007 0.00007 -0.00001 -0.00006 -0.00020 -0.00035 -0.00024 -0.00007 -0.00022 -0.00011 -0.00016 -0.00031 -0.00020 -0.00010 -0.00011 -0.00012 -0.00014 -0.00014 -0.00016 -0.00032 -0.00032 -0.00034 -0.00001 0.00002 0.00001 0.00004 0.00022 0.00025 0.00025 0.00024 0.00025 0.00031 0.00031 0.00031 0.00018 0.00018 0.00018 0.00000 0.00002 0.00006 -0.00018 -0.00016 -0.00011 -0.00003 -0.00001 0.00004 0.00044 0.00039 0.00042 0.00056 0.00050 0.00053 0.00054 0.00048 0.00051 0.00062 0.00073 0.00077 0.00065 0.00075 0.00080 0.00059 0.00070 0.00074 -0.00076 -0.00100 -0.00090 -0.00098 -0.00122 -0.00113 -0.00086 -0.00110 -0.00101 -0.00025 -0.00014 -0.00028 -0.00017 0.00061 0.00050 0.00089 0.00079 0.00075 0.00064 2.99228 2.93547 2.88288 2.10928 2.93896 2.93266 2.93560 2.92273 2.09490 2.08915 2.92212 2.09218 2.09534 2.56937 2.07623 2.08765 2.09065 2.09204 2.08899 2.08863 2.09124 2.09245 2.09106 2.08717 2.86913 2.10023 2.09509 2.07826 1.98853 1.96604 1.83226 1.92169 1.87069 1.87650 1.91102 1.94609 1.91556 1.90299 1.88099 1.90598 1.94575 1.91407 1.92111 1.89822 1.91398 1.86898 1.93812 1.92523 1.90337 1.92404 1.90441 1.86706 2.17251 2.04527 2.06531 1.95981 1.92479 1.93737 1.87270 1.88356 1.88264 1.94932 1.94296 1.92470 1.88098 1.87801 1.88528 1.94112 1.92373 1.95247 1.88168 1.88574 1.87639 1.94128 1.92108 1.92619 1.91166 1.91589 1.84535 2.15572 2.08118 2.04625 2.96367 -1.21204 0.90226 -1.11435 0.99313 3.10743 0.92235 3.02982 -1.13907 3.01252 0.90921 -1.14269 0.78432 -1.31899 2.91230 -1.25174 2.92814 0.87624 -2.48827 0.66837 -0.24769 2.90895 1.78474 -1.34181 1.11548 -3.08014 -0.99466 -1.01798 1.06958 -3.12812 -3.08486 -0.99730 1.08819 1.08223 -1.02128 -3.11361 -3.08879 1.09089 -1.00145 -1.03764 -3.14115 1.04970 0.94024 3.02624 -1.17025 -1.13971 0.94628 3.03298 3.07852 -1.11867 0.96803 -1.08940 3.05536 1.00976 1.02318 -1.11524 3.12234 3.06169 0.92326 -1.12234 0.78202 -1.34000 2.91290 2.92113 0.79911 -1.23118 -1.31653 2.84464 0.81436 -0.02371 3.12710 3.10268 -0.02970 -0.24697 2.88557 1.88053 -1.27011 -2.38382 0.74872 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000011 0.001660 0.000358 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.055723e-08 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 R26 R27 R28 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 2 3 5 11 6 7 8 4 12 13 9 14 15 10 16 17 18 19 20 21 22 23 24 25 10 26 27 28 1.5834 1.5534 1.5256 1.1162 1.5552 1.5519 1.5534 1.5467 1.1086 1.1055 1.5463 1.1071 1.1089 1.3597 1.0987 1.1047 1.1064 1.1071 1.1055 1.1053 1.1067 1.1073 1.1066 1.1045 1.5183 1.1114 1.1087 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A49 A50 A51 A52 A53 A54 2 2 2 3 3 5 1 1 1 6 6 7 1 1 1 4 4 12 3 3 3 9 9 14 1 1 10 2 2 2 17 17 18 2 2 2 20 20 21 2 2 2 23 23 24 4 4 4 10 10 26 5 5 9 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 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 3 5 11 5 11 11 6 7 8 7 8 8 4 12 13 12 13 13 9 14 15 14 15 15 10 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 10 26 27 26 27 27 9 28 28 113.9381 112.6473 104.9924 110.0961 107.1774 107.5135 109.5007 111.4997 109.7569 109.0377 107.7659 109.1996 111.4751 109.6695 110.0715 108.763 109.6683 107.0832 111.0382 110.3207 109.0563 110.2413 109.1115 106.97 124.4808 117.183 118.3308 112.2908 110.2818 110.9993 107.2972 107.921 107.8696 111.6836 111.3256 110.279 107.7744 107.6002 108.0187 111.2158 110.2258 111.8683 107.8137 108.045 107.5056 111.2169 110.0637 110.3699 109.528 109.7805 105.7346 123.5097 119.2435 117.2449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3 3 3 5 5 5 11 11 11 2 2 2 5 5 5 11 11 11 2 2 3 3 11 11 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 1 1 1 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 1 1 16 16 4 4 26 26 27 1 1 1 1 1 1 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 2 2 2 2 2 2 2 2 2 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 9 9 9 9 9 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 7 8 6 7 8 6 7 8 4 12 13 4 12 13 4 12 13 10 16 10 16 10 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 9 14 15 9 14 15 9 14 15 10 26 27 10 26 27 10 26 27 9 28 9 28 5 28 5 28 5 169.8177 -69.4243 51.7096 -63.8432 56.9148 178.0487 52.8556 173.6135 -65.2525 172.6101 52.0998 -65.4645 44.946 -75.5643 166.8715 -71.7013 167.7884 50.2242 -142.5669 38.2935 -14.1921 166.6683 102.2451 -76.8945 63.898 -176.4931 -57.0041 -58.3438 61.2651 -179.2458 -176.7598 -57.1509 62.3381 62.0075 -58.516 -178.4007 -176.964 62.5125 -57.3722 -59.4507 -179.9741 60.1412 53.8465 173.3682 -67.0743 -65.3327 54.1891 173.7466 176.3553 -64.1229 55.4345 -62.4539 175.0174 57.8104 58.5869 -63.9417 178.8513 175.3879 52.8592 -64.3478 44.8496 -76.7195 166.9487 167.4243 45.8552 -70.4766 -75.382 163.049 46.7171 -1.3442 179.1776 177.7863 -1.6919 -14.1857 165.3022 107.6953 -72.8168 -136.6259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 120.107 AuxInfo=1/0/N:6,7,8,9,10,4,5,3,1,2/E:(1,2,3)/CRV:5.3,7.3/rA:28CCCCC3CCCCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s1;s2;s2;s2;s4;s5s9;s1;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.528866 0.000000 1.539638 2.514292 0.000000 2.531875 3.863544 1.526391 0.000000 1.507993 2.501054 2.531554 2.862315 0.000000 2.507248 1.537567 3.873361 5.031780 2.921474 0.000000 2.507328 1.537629 2.973319 4.257881 2.985751 2.507270 0.000000 2.507169 1.537434 2.934189 4.411753 3.851461 2.507216 2.507210 0.000000 2.990739 4.285805 2.520926 1.529864 2.499532 5.233355 4.387142 5.246144 0.000000 2.508173 3.663240 2.860772 2.525950 1.340489 4.241628 3.828759 4.932067 1.498998 0.000000 1.099633 2.155812 2.149294 2.864348 2.102705 2.732251 3.460963 2.732357 3.523214 3.079236 0.000000 2.213286 2.707006 1.093206 2.119628 2.969495 4.173657 2.566408 3.149231 2.760150 3.161132 3.078291 0.000000 2.177360 2.869364 1.096137 2.134143 3.457542 4.242209 3.532832 2.691554 3.453686 3.894701 2.397057 1.759774 0.000000 3.484589 4.664509 2.165172 1.095972 3.905321 5.959514 4.895528 5.003950 2.161476 3.449878 3.828697 2.430314 2.456194 0.000000 2.782289 4.236222 2.154977 1.097688 3.139781 5.222216 4.944608 4.686576 2.161025 2.920061 2.679397 3.031736 2.448963 1.760800 0.000000 2.255651 2.794215 3.534445 3.932324 1.084946 2.616203 3.290236 4.241122 3.456710 2.067911 2.639624 3.928438 4.386345 4.985494 4.106223 0.000000 2.904331 2.209988 4.307937 5.288200 2.739284 1.094418 2.689649 3.475231 5.167991 3.961080 3.277949 4.515392 4.893244 6.261753 5.539777 2.112379 0.000000 3.458583 2.179419 4.675608 5.960351 3.979409 1.097092 2.850526 2.656130 6.228752 5.276871 3.675224 4.851891 4.911769 6.820674 6.189909 3.649414 1.746914 0.000000 2.686758 2.191331 4.134002 5.146340 3.135215 1.095782 3.469996 2.859335 5.449349 4.464899 2.455368 4.679190 4.382738 6.123415 5.102642 2.784496 1.778797 1.762611 0.000000 2.890572 2.213416 2.759640 4.042882 3.542704 3.480489 1.093691 2.709529 4.324990 4.136054 3.874521 2.027910 3.212520 4.453083 4.866066 4.087405 3.763201 3.784054 4.356816 0.000000 2.736989 2.210558 3.284978 4.272747 2.620788 2.852751 1.094488 3.484674 4.012270 3.265600 3.760749 2.856446 4.092110 4.967685 5.007872 2.815016 2.607798 3.359087 3.799298 1.774904 0.000000 3.456432 2.168984 4.006973 5.343252 3.915481 2.664463 1.097823 2.812802 5.469816 4.827313 4.292667 3.575797 4.433535 5.955080 6.003275 4.004321 2.830189 2.575167 3.726218 1.742881 1.753899 0.000000 2.716943 2.187908 3.223477 4.534970 4.118724 2.816084 3.472924 1.095815 5.513601 5.223460 2.483212 3.740607 2.774494 5.158792 4.551615 4.483509 3.866990 3.037142 2.733846 3.721872 4.348720 3.829460 0.000000 3.465802 2.181423 3.969671 5.470554 4.666185 2.696468 2.809910 1.096685 6.224453 5.806091 3.705296 4.028208 3.739958 6.039704 5.778983 4.886641 3.658711 2.378372 3.160864 3.080383 3.842834 2.672525 1.766034 0.000000 2.852313 2.205267 2.670466 4.149919 4.251508 3.480645 2.723643 1.094762 5.134524 5.118646 3.209746 2.683898 2.222329 4.519461 4.552261 4.846218 4.347749 3.660098 3.887427 2.466657 3.727740 3.130688 1.775046 1.753482 0.000000 3.584091 4.634066 2.912575 2.163186 3.119198 5.687386 4.368578 5.589004 1.096537 2.118442 4.319073 2.722868 3.859456 2.400542 3.050068 4.032112 5.564954 6.600033 6.081627 4.132680 3.910034 5.409771 6.031028 6.493086 5.347385 0.000000 3.881461 5.270763 3.448409 2.152008 3.274732 6.113276 5.462361 6.207540 1.096013 2.130944 4.208898 3.789113 4.256283 2.566462 2.384826 4.111682 6.006710 7.150173 6.206611 5.420296 5.045743 6.540691 6.361629 7.216498 6.108936 1.763209 0.000000 3.487388 4.507146 3.941567 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0.03994 -0.00184 0.01826 0.00255 0.02677 -0.02704 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.17428 0.81401 0.72509 0.59327 0.87989 0.86537 0.90339 0.02764 -0.01815 0.14241 1.17435 0.81402 0.72930 0.45083 0.86478 0.85928 0.85882 -0.00103 -0.08428 -0.08000 1.17423 0.81418 0.72104 0.63587 0.87331 0.89440 0.91748 0.07978 0.17539 0.19790 1.17425 0.81421 0.72200 0.62478 0.87693 0.88661 0.91292 0.09587 0.14773 0.20467 1.17439 0.81402 0.75123 0.50072 0.92289 0.91203 0.77463 0.02335 0.11858 0.23534 1.17423 0.81422 0.72528 0.70736 0.90930 0.89950 0.91242 0.23092 0.18198 0.23714 1.17422 0.81422 0.72399 0.71138 0.92336 0.92676 0.87276 0.24010 0.25384 0.14499 1.17423 0.81423 0.72525 0.70928 0.91054 0.89161 0.91886 0.22298 0.17455 0.24481 1.17423 0.81423 0.72746 0.61874 0.90777 0.87198 0.91570 0.17688 0.04343 0.18444 1.17441 0.81411 0.74844 0.53071 0.91819 0.91098 0.77366 0.07150 0.06963 0.23941 0.51925 0.26149 0.52145 0.25911 0.52176 0.25828 0.52028 0.27213 0.51921 0.27366 0.52352 0.25209 0.51728 0.26000 0.51532 0.26833 0.51582 0.26648 0.51778 0.26812 0.51461 0.23977 0.51528 0.27274 0.51591 0.27033 0.51535 0.27246 0.51767 0.24974 0.51635 0.27089 0.51775 0.26999 0.52274 0.27288 0.0592 0.3280 -0.0102 0.3335 -63.2257 -63.4136 -64.7223 0.4035 0.8001 0.0436 0.5615 0.3736 -0.9351 0.4035 0.8001 0.0436 17.6657 -8.4848 -5.4913 7.3159 -3.1670 1.7159 4.1040 1.8900 0.3150 -0.3828 -1396.9929 -521.1401 -283.0921 -11.0069 -10.5596 -9.8579 1.3465 4.8088 -0.4368 -331.1829 -288.4334 -139.7986 -1.9391 0.8952 0.8019 0 0 0 0 0 0 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:6,7,8,9,10,4,5,3,1,2/E:(1,2,3)/CRV:5.3,7.3/rA:28CCCCC3CCCCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s1;s2;s2;s2;s4;s5s9;s1;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.583412 0.000000 1.553415 2.629892 0.000000 2.562151 3.990848 1.546706 0.000000 1.525645 2.587503 2.523748 2.862747 0.000000 2.563223 1.555249 3.966244 5.123763 3.090011 0.000000 2.591662 1.551887 3.225193 4.551900 3.058323 2.530161 0.000000 2.565783 1.553428 3.013618 4.498925 3.937355 2.511234 2.531222 0.000000 3.061792 4.461795 2.549614 1.546302 2.536445 5.434423 4.696406 5.373267 0.000000 2.554428 3.799009 2.866734 2.528975 1.359686 4.445646 4.016726 5.041891 1.518331 0.000000 1.116208 2.160450 2.164067 2.871269 2.144398 2.668587 3.507118 2.779763 3.586125 3.133554 0.000000 2.191211 2.815674 1.108602 2.173561 2.898810 4.295755 2.842855 3.230811 2.765738 3.110115 3.081175 0.000000 2.194086 2.925184 1.105518 2.183002 3.473572 4.258887 3.713947 2.712362 3.504561 3.927905 2.432555 1.780793 0.000000 3.522404 4.812574 2.192576 1.107130 3.926774 6.067622 5.260744 5.088288 2.191203 3.478072 3.826964 2.540902 2.482251 0.000000 2.776985 4.296575 2.177564 1.108853 3.103911 5.199846 5.154465 4.742825 2.177927 2.898011 2.641481 3.087383 2.537663 1.780989 0.000000 2.250832 2.793564 3.523989 3.951575 1.098699 2.747389 3.185328 4.283480 3.518452 2.115129 2.683746 3.836221 4.395705 5.023464 4.093263 0.000000 2.862591 2.223208 4.356797 5.314781 2.800329 1.104738 2.788515 3.499555 5.314328 4.093303 3.074032 4.632675 4.876385 6.334316 5.406255 2.101674 0.000000 3.533343 2.199023 4.801023 6.081483 4.111095 1.106353 2.782638 2.724204 6.422942 5.447921 3.680214 4.992463 4.980716 6.965239 6.214990 3.713383 1.780807 0.000000 2.787276 2.208705 4.190845 5.212170 3.431146 1.107058 3.506433 2.778907 5.679742 4.764052 2.422525 4.762527 4.333482 6.165524 5.056332 3.148565 1.788486 1.789206 0.000000 2.874012 2.213177 2.932800 4.249214 3.439435 3.510295 1.105470 2.789669 4.462764 4.119154 3.883448 2.225128 3.380621 4.761429 5.026117 3.845403 3.828841 3.789338 4.381617 0.000000 2.840429 2.208511 3.615592 4.681714 2.709334 2.807385 1.105265 3.508245 4.462817 3.544433 3.802700 3.227589 4.344523 5.475113 5.296816 2.628064 2.612569 3.179184 3.821420 1.785960 0.000000 3.554505 2.196255 4.220703 5.614832 4.066731 2.749604 1.106662 2.774489 5.802480 5.082468 4.335811 3.820285 4.548550 6.286749 6.187158 4.016524 3.087446 2.541023 3.779378 1.785105 1.789698 0.000000 2.769156 2.210011 3.232177 4.537274 4.218309 2.807403 3.508077 1.107283 5.585121 5.318915 2.529980 3.760405 2.719878 5.125050 4.529653 4.586078 3.838790 3.135861 2.619031 3.798242 4.379142 3.810756 0.000000 3.532671 2.196859 4.075812 5.582680 4.768153 2.698668 2.807546 1.106564 6.382065 5.940236 3.743490 4.153794 3.780537 6.159873 5.843051 4.932269 3.723040 2.440593 3.057203 3.182873 3.819922 2.594543 1.788922 0.000000 2.886461 2.216120 2.740278 4.243523 4.283930 3.494710 2.760520 1.104492 5.225718 5.176014 3.273568 2.739076 2.262294 4.618163 4.653323 4.832030 4.384536 3.725960 3.824306 2.560990 3.792292 3.084510 1.789875 1.783158 0.000000 3.665343 4.845071 2.940405 2.192143 3.174372 5.958555 4.743212 5.726321 1.111423 2.160728 4.392808 2.725565 3.887132 2.448948 3.086621 4.104489 5.833628 6.855211 6.363564 4.309190 4.474813 5.817030 6.104489 6.676190 5.425275 0.000000 3.972919 5.452763 3.503554 2.193996 3.329367 6.305282 5.769655 6.352809 1.108660 2.161893 4.295700 3.823680 4.346850 2.607293 2.439871 4.200943 6.119626 7.339051 6.440138 5.570066 5.479261 6.875309 6.453098 7.385800 6.230308 1.769938 0.000000 3.540775 4.639236 3.958928 3.524797 2.125856 5.072025 4.699554 5.993805 2.245817 1.099772 4.068191 4.108425 5.026771 4.394352 3.824813 2.418529 4.504620 6.041008 5.422739 4.874906 4.010761 5.701640 6.300237 6.823544 6.185003 2.678815 2.508897 0.000000 2.2920820 0.8845264 0.7695093 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= 136 136 136 136 136 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 4656 NPrTT= 22842 LenC2= 4536 LenP2D= 16065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.07D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 136 136 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -390.965816934332 -391.055892368710 -0.090075434378 -391.272410889584 -0.216518520874 -391.271572212419 0.000838677165 -391.276797475761 -0.005225263343 -391.277276126425 -0.000478650664 -391.277288444328 -0.000012317903 -391.277122932094 0.000165512234 -391.277123253240 -0.000000321146 -391.277123268481 -0.000000015241 -391.277123323075 -0.000000054594 -391.277123328768 -0.000000005693 -391.277123329099 -0.000000000331 -391.277123329115 -0.000000000016 -391.277123329125 -0.000000000010 -391.277123329 15 3.896492179201e+02 -2.053064508626e+03 6.991244842045e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 939524096 MDV= 896049785 LenX= 896049785 LenY= 896030848 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.32764428e-02 1.29045869e-01 -4.02104427e-03 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 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008618234 0.001549111 0.005891796 -0.009781122 -0.001352823 0.004157981 0.011803546 0.003950120 -0.008817440 0.002522573 -0.000230612 -0.002134334 0.001161580 0.000927102 -0.003625459 -0.009018374 -0.000748883 0.000619234 -0.012504060 -0.002856460 0.007499724 -0.006421147 0.000752697 0.000483701 0.003631528 0.000958654 0.000581070 0.010055340 -0.000165675 0.000317495 -0.004085434 0.003208817 -0.008626356 -0.004965842 -0.003171047 0.007001298 -0.004984477 0.004493273 -0.001682688 0.003752054 0.006102371 0.002035905 0.001357901 -0.000659859 -0.006969790 -0.008600238 -0.004523828 -0.001591542 0.004142016 -0.004782762 0.001452403 -0.006494195 0.001328239 0.001571427 0.001609597 -0.000439537 -0.007234046 0.003989672 0.005536276 0.001523999 0.006014488 -0.004579721 -0.000857725 -0.007139166 -0.001563309 0.001689450 0.000485570 0.001672695 -0.007255778 -0.006533001 -0.001388198 0.001750631 0.004005615 0.004051258 0.002198811 0.004120806 0.001829287 0.008880724 0.008472211 -0.002119015 -0.000388414 0.004784326 -0.007778174 0.001527923 0.012504060 0.004989143 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -391.286495847412 -391.286506411287 -0.000010563875 -391.286506310947 0.000000100340 -391.286506489122 -0.000000178175 -391.286506493484 -0.000000004362 -391.286506494207 -0.000000000723 -391.286506494197 0.000000000010 -391.286506494221 -0.000000000024 -391.286506494 8 3.890049017737e+02 -2.031222920154e+03 6.885782479835e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 939524096 MDV= 896049785 LenX= 896049785 LenY= 896030848 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 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 V V V V V V V V V -9.907115 -9.894674 -9.889053 -9.887869 -9.885493 -9.884656 -9.881853 -9.874972 -9.874503 -9.871442 -0.755683 -0.719435 -0.658799 -0.648637 -0.607341 -0.606265 -0.551873 -0.527965 -0.473540 -0.449070 -0.430792 -0.394503 -0.388450 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3.029898 3.121926 3.069495 2.677669 2.898831 2.632924 2.678786 2.749283 2.631408 2.631125 2.613667 2.704925 2.631024 2.657770 2.646183 2.727036 2.866461 2.787608 2.713960 2.756351 2.860791 2.954731 57.408322 57.407364 57.410070 57.402024 57.399358 57.397018 57.390627 57.387308 57.381656 57.390494 3.890049017737D+02 PT944.100S 2017-07-15T05:44:07.000+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 25 26 27 28 C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.107207 0.413937 -0.483570 -0.459965 -0.227193 -0.792346 -0.785625 -0.786340 -0.434871 -0.251030 0.219257 0.219440 0.219962 0.207594 0.207130 0.224398 0.222719 0.216354 0.217702 0.214096 0.245618 0.211984 0.213770 0.212190 0.232588 0.212766 0.212266 0.204378 0.00000 -9.88466 -9.88185 -9.87497 -9.87450 -9.87144 -0.75568 -0.71943 -0.65880 -0.64864 -0.60734 -0.60627 -0.55187 -0.52796 -0.47354 -0.44907 -0.43079 -0.39450 -0.38845 -0.38104 -0.36850 -0.35563 -0.34903 -0.33601 -0.33307 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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|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|V|V|V|V|V|V|V|V|V -9.90712 -9.89467 -9.88905 -9.88787 -9.88549 -9.88466 -9.88185 -9.87497 -9.87450 -9.87144 -0.75568 -0.71943 -0.65880 -0.64864 -0.60734 -0.60627 -0.55187 -0.52796 -0.47354 -0.44907 -0.43079 -0.39450 -0.38845 -0.38104 -0.36850 -0.35563 -0.34903 -0.33601 -0.33307 -0.32051 -0.31217 -0.30957 -0.29626 -0.28436 -0.27875 -0.26599 -0.25495 -0.24701 -0.19953 -0.00686 0.08535 0.09663 0.10884 0.11135 0.11628 0.11930 0.13099 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1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.17435 0.81404 0.72259 0.61335 0.86017 0.85705 0.89399 0.01752 -0.02705 0.11529 1.17443 0.81404 0.72637 0.48958 0.84362 0.85022 0.85021 0.03171 -0.05657 -0.04536 1.17428 0.81420 0.72006 0.65101 0.86446 0.88753 0.90766 0.07748 0.18138 0.20090 1.17430 0.81424 0.72139 0.64003 0.86464 0.88549 0.90279 0.09165 0.15599 0.18325 1.17444 0.81407 0.75175 0.51654 0.91665 0.90292 0.76490 0.02848 0.11652 0.24279 1.17427 0.81424 0.72412 0.70901 0.90149 0.89468 0.90284 0.21676 0.18892 0.21603 1.17426 0.81425 0.72310 0.71299 0.91587 0.91927 0.86724 0.21782 0.24624 0.14378 1.17427 0.81425 0.72381 0.71638 0.90418 0.88338 0.91251 0.21919 0.16679 0.24088 1.17428 0.81426 0.72531 0.64111 0.89844 0.86408 0.90656 0.17312 0.05443 0.18452 1.17445 0.81415 0.74869 0.54244 0.91151 0.90077 0.76683 0.05583 0.06431 0.25057 0.51206 0.29695 0.51417 0.28507 0.51774 0.26416 0.51519 0.28261 0.51368 0.28424 0.51793 0.27629 0.51390 0.27060 0.51090 0.27924 0.51127 0.27814 0.51247 0.27721 0.51133 0.25682 0.51096 0.28610 0.51135 0.27972 0.51105 0.28144 0.51356 0.26062 0.51033 0.28046 0.51271 0.27777 0.51638 0.28576 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 25 26 27 28 C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.041285 0.321768 -0.478961 -0.433773 -0.229063 -0.742365 -0.734814 -0.755634 -0.436116 -0.229567 0.190991 0.200764 0.218105 0.202196 0.202083 0.205780 0.215498 0.209860 0.210588 0.210316 0.231845 0.202936 0.208929 0.207507 0.225827 0.209210 0.209516 0.197859 0.00000 1.13914241e-02 1.32538671e-01 -1.54362889e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0290 0.3369 -0.0392 0.3404 -62.5992 -63.8457 -65.2891 0.5116 0.7457 -0.2325 1.3121 0.0656 -1.3778 0.5116 0.7457 -0.2325 16.5181 -9.0070 -8.3277 6.9966 -3.0818 1.6567 3.5593 2.2608 0.1762 -0.3429 -1492.7160 -522.5090 -292.6235 -17.1560 -3.7423 -14.4401 7.9279 11.6125 10.5141 -350.2769 -308.6244 -142.9526 0.6841 4.0534 -2.2009 0 -391.2865065 3.156E-9 1.892E-5 0.9755495,0.0487829,-1.0243324,0.3803462,0.5544146,-0.1728656 C01 [X(C10H18)] 0.0113914 0.1325387 -0.0154363 @ 0.000106830 -0.000028247 0.000007370 -0.000044740 0.000002303 0.000012472 0.000015413 -0.000002440 -0.000015369 -0.000015965 -0.000001512 -0.000030361 0.000003865 0.000009630 -0.000004605 0.000002238 0.000000808 0.000010789 -0.000024948 -0.000001328 0.000026378 -0.000005919 0.000028623 -0.000001733 -0.000046567 -0.000012166 0.000022098 -0.000024243 0.000034211 -0.000002874 -0.000022956 -0.000012537 0.000017400 0.000004226 -0.000005189 -0.000019234 0.000008289 0.000003404 -0.000006908 -0.000018311 0.000001215 0.000013636 -0.000007839 0.000002009 0.000030064 0.000003049 0.000007085 -0.000002654 0.000001672 0.000004623 0.000003723 0.000020489 0.000002939 -0.000004655 -0.000002840 -0.000006697 0.000004734 -0.000001398 -0.000016173 -0.000008754 0.000001599 0.000011681 -0.000002140 0.000023982 0.000002773 -0.000010967 -0.000005165 -0.000003643 0.000004138 0.000020493 -0.000007961 -0.000004807 0.000002732 -0.000009142 -0.000012788 0.000013639 -0.000010402 -0.000024073 -0.000001887 -0.000004252 -0.000012565 -0.000005741 0.000010385 0.000011685 120.107 AuxInfo=1/0/N:6,7,8,9,10,4,5,3,1,2/E:(1,2,3)/CRV:5.3,7.3/rA:28CCCCC3CCCCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s1;s2;s2;s2;s4;s5s9;s1;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000139677 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.107 0 1 AuxInfo=1/0/N:6,7,8,9,10,4,5,3,1,2/E:(1,2,3)/CRV:5.3,7.3/rA:28CCCCC3CCCCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s1;s2;s2;s2;s4;s5s9;s1;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32247.inp" -scrdir="/scratch/" chk=000139677-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 000139677 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 12 12 12 12 12 12 12 12 12 12 1 1 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 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 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 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 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| 0.000124 0.000046 0.024585 0.008115 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.107064e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 562.3532593760 136 312 136 39 39 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 28 28 28 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 0 0 0 0 120.107 AuxInfo=1/0/N:6,7,8,9,10,4,5,3,1,2/E:(1,2,3)/CRV:5.3,7.3/rA:28CCCCC3CCCCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s1;s2;s2;s2;s4;s5s9;s1;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.583411 0.000000 1.553414 2.629892 0.000000 2.562152 3.990849 1.546707 0.000000 1.525646 2.587503 2.523748 2.862748 0.000000 2.563223 1.555248 3.966244 5.123763 3.090010 0.000000 2.591662 1.551886 3.225193 4.551900 3.058323 2.530160 0.000000 2.565783 1.553429 3.013618 4.498926 3.937356 2.511235 2.531222 0.000000 3.061792 4.461794 2.549613 1.546302 2.536445 5.434423 4.696406 5.373267 0.000000 2.554428 3.799008 2.866734 2.528975 1.359686 4.445646 4.016725 5.041891 1.518331 0.000000 1.116208 2.160450 2.164068 2.871270 2.144398 2.668587 3.507118 2.779764 3.586125 3.133554 0.000000 2.191211 2.815674 1.108602 2.173561 2.898810 4.295755 2.842855 3.230812 2.765737 3.110115 3.081175 0.000000 2.194085 2.925184 1.105518 2.183001 3.473572 4.258887 3.713947 2.712362 3.504560 3.927905 2.432555 1.780792 0.000000 3.522404 4.812574 2.192576 1.107130 3.926774 6.067621 5.260744 5.088288 2.191203 3.478071 3.826964 2.540901 2.482250 0.000000 2.776985 4.296575 2.177564 1.108853 3.103912 5.199846 5.154465 4.742826 2.177926 2.898012 2.641481 3.087383 2.537662 1.780989 0.000000 2.250833 2.793564 3.523989 3.951576 1.098699 2.747388 3.185328 4.283481 3.518452 2.115129 2.683746 3.836222 4.395705 5.023464 4.093263 0.000000 2.862591 2.223207 4.356797 5.314782 2.800329 1.104737 2.788515 3.499555 5.314328 4.093303 3.074032 4.632675 4.876384 6.334316 5.406255 2.101674 0.000000 3.533343 2.199023 4.801023 6.081484 4.111095 1.106354 2.782638 2.724204 6.422942 5.447921 3.680214 4.992464 4.980716 6.965238 6.214990 3.713383 1.780806 0.000000 2.787275 2.208705 4.190845 5.212170 3.431145 1.107059 3.506433 2.778907 5.679742 4.764052 2.422524 4.762527 4.333482 6.165524 5.056332 3.148565 1.788486 1.789206 0.000000 2.874012 2.213176 2.932800 4.249214 3.439436 3.510294 1.105470 2.789669 4.462764 4.119153 3.883448 2.225128 3.380621 4.761429 5.026118 3.845403 3.828840 3.789337 4.381617 0.000000 2.840429 2.208510 3.615592 4.681715 2.709334 2.807383 1.105265 3.508245 4.462817 3.544433 3.802700 3.227590 4.344523 5.475113 5.296817 2.628064 2.612568 3.179184 3.821419 1.785960 0.000000 3.554505 2.196254 4.220702 5.614832 4.066731 2.749604 1.106662 2.774489 5.802480 5.082468 4.335811 3.820285 4.548549 6.286748 6.187158 4.016524 3.087445 2.541023 3.779378 1.785104 1.789698 0.000000 2.769156 2.210011 3.232178 4.537275 4.218309 2.807404 3.508077 1.107283 5.585121 5.318915 2.529981 3.760405 2.719878 5.125050 4.529654 4.586079 3.838790 3.135861 2.619031 3.798242 4.379141 3.810756 0.000000 3.532670 2.196859 4.075812 5.582680 4.768153 2.698668 2.807546 1.106564 6.382064 5.940236 3.743490 4.153794 3.780536 6.159873 5.843051 4.932269 3.723039 2.440593 3.057203 3.182872 3.819922 2.594543 1.788921 0.000000 2.886461 2.216120 2.740278 4.243523 4.283931 3.494710 2.760520 1.104492 5.225718 5.176014 3.273569 2.739077 2.262294 4.618162 4.653323 4.832031 4.384536 3.725961 3.824306 2.560990 3.792292 3.084510 1.789875 1.783159 0.000000 3.665344 4.845071 2.940405 2.192143 3.174372 5.958554 4.743212 5.726321 1.111423 2.160727 4.392808 2.725565 3.887132 2.448948 3.086621 4.104489 5.833627 6.855211 6.363564 4.309191 4.474813 5.817029 6.104489 6.676189 5.425275 0.000000 3.972920 5.452763 3.503554 2.193996 3.329367 6.305281 5.769655 6.352809 1.108659 2.161893 4.295700 3.823679 4.346849 2.607293 2.439871 4.200944 6.119626 7.339051 6.440138 5.570066 5.479262 6.875308 6.453098 7.385800 6.230308 1.769937 0.000000 3.540775 4.639236 3.958928 3.524797 2.125856 5.072024 4.699554 5.993806 2.245817 1.099772 4.068191 4.108425 5.026771 4.394352 3.824814 2.418529 4.504621 6.041008 5.422739 4.874906 4.010761 5.701640 6.300237 6.823544 6.185003 2.678814 2.508897 0.000000 C10H18 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 0 0 0 0 120.107 AuxInfo=1/0/N:6,7,8,9,10,4,5,3,1,2/E:(1,2,3)/CRV:5.3,7.3/rA:28CCCCC3CCCCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s1;s2;s2;s2;s4;s5s9;s1;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2920819 0.8845264 0.7695093 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= 4656 NPrTT= 22842 LenC2= 4536 LenP2D= 16065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.07D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 136 136 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -390.996831719814 -391.082188415291 -0.085356695477 -391.283038028495 -0.200849613204 -391.280918643004 0.002119385490 -391.286108468422 -0.005189825417 -391.286396626544 -0.000288158122 -391.286406398725 -0.000009772181 -391.286512250430 -0.000105851705 -391.286512438489 -0.000000188059 -391.286512463589 -0.000000025100 -391.286512493308 -0.000000029719 -391.286512493832 -0.000000000525 -391.286512493996 -0.000000000164 -391.286512494005 -0.000000000009 -391.286512494002 0.000000000003 -391.286512494 15 3.890048457149e+02 -2.031222745283e+03 6.885781276982e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760152. IVT= 75958 IEndB= 75958 NGot= 939524096 MDV= 896049553 LenX= 896049553 LenY= 896030616 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= 9316 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44692280. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.35D-15 1.15D-09 XBig12= 1.45D+02 8.03D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.35D-15 1.15D-09 XBig12= 3.37D+01 2.44D+00. 84 vectors produced by pass 2 Test12= 4.35D-15 1.15D-09 XBig12= 7.02D-02 2.69D-02. 84 vectors produced by pass 3 Test12= 4.35D-15 1.15D-09 XBig12= 8.64D-06 3.25D-04. 32 vectors produced by pass 4 Test12= 4.35D-15 1.15D-09 XBig12= 4.13D-10 1.46D-06. 3 vectors produced by pass 5 Test12= 4.35D-15 1.15D-09 XBig12= 1.05D-14 8.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 371 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.549 -1.300 98.638 4.993 -0.587 86.109 200.546 -3.030 155.740 14.810 -1.203 146.808 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1055.100S 2017-07-15T05:48:40.000+02:00 -9.90711 -9.89467 -9.88905 -9.88788 -9.88549 -9.88466 -9.88185 -9.87498 -9.87450 -9.87144 -0.75568 -0.71944 -0.65880 -0.64864 -0.60734 -0.60626 -0.55187 -0.52797 -0.47354 -0.44907 -0.43080 -0.39450 -0.38845 -0.38104 -0.36850 -0.35563 -0.34903 -0.33601 -0.33307 -0.32051 -0.31217 -0.30957 -0.29626 -0.28436 -0.27875 -0.26599 -0.25495 -0.24701 -0.19954 -0.00687 0.08535 0.09663 0.10884 0.11135 0.11628 0.11929 0.13099 0.13348 0.13745 0.15253 0.15642 0.15963 0.16324 0.17461 0.18128 0.18255 0.19083 0.19517 0.19649 0.21369 0.22149 0.22792 0.23210 0.23380 0.24430 0.26012 0.27501 0.28602 0.29460 0.30007 0.31240 0.32644 0.32765 0.33719 0.34081 0.35687 0.37238 0.38429 0.38507 0.39383 0.39839 0.41624 0.42390 0.44359 0.44568 0.47061 0.49634 0.50158 0.51050 0.53741 0.55110 0.55695 0.58721 0.59812 0.64932 0.68466 0.70127 0.76756 0.77966 0.87142 0.89862 0.93799 0.95914 0.97199 0.97700 0.98153 1.01988 1.04941 1.06650 1.08550 1.09923 1.11354 1.12633 1.13509 1.15583 1.16245 1.17121 1.21806 1.25451 1.26832 1.29446 1.31164 1.33319 1.36700 1.41634 1.52636 22.41482 22.53991 22.57777 22.64201 22.65546 22.65651 22.67997 22.68605 22.70811 22.74707 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 25 26 27 28 C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.041074 0.321754 -0.479007 -0.433745 -0.229223 -0.742438 -0.734810 -0.755714 -0.436139 -0.229547 0.190960 0.200753 0.218089 0.202190 0.202079 0.205837 0.215514 0.209879 0.210606 0.210326 0.231828 0.202965 0.208946 0.207526 0.225842 0.209221 0.209525 0.197855 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 0.149886 0.321754 -0.060164 -0.029475 -0.023386 -0.106440 -0.089691 -0.113400 -0.017392 -0.031691 0.00000 1.53056598e-02 1.32899045e-01 -4.13722475e-03 1.27548500e+02 -1.29977520e+00 9.86380983e+01 4.99329603e+00 -5.87217703e-01 8.61092558e+01 -15.7999 -2.2301 -0.0004 0.0005 0.0008 12.0915 71.3215 77.8899 182.0397 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 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