Gaussian 09 GINC-KIMIK2073 CBGUSER 000102884 EM64L-G09RevD.01 30-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 154.10179999999997 0 1 AuxInfo=1/0/N:10,11,12,6,5,7,4,9,8,3,2,1/E:(1,2,3)/CRV:8.3,11.1/rA:29OO1NCCCCCC3CCCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s1;s1s2s4;s8;s8;s8;s4;s5;s5;s6;s6;s7;s7;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25924.inp" -scrdir="/scratch/" chk=000102884.chk nprocshared=4 mem=3GB #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 000102884 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 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 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 R29 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 11 11 12 12 12 8 9 9 4 7 20 5 9 13 6 14 15 7 16 17 18 19 10 11 12 21 22 23 24 25 26 27 28 29 1.4312 1.3635 1.2235 1.4627 1.4598 1.0184 1.5251 1.4925 1.0958 1.5209 1.095 1.0967 1.5144 1.0938 1.097 1.0963 1.0932 1.5281 1.5272 1.5279 1.0963 1.0966 1.0928 1.0961 1.096 1.0949 1.0928 1.0965 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 8 4 4 7 3 3 3 5 5 9 4 4 4 6 6 14 5 5 5 7 7 16 3 3 3 6 6 18 1 1 1 10 10 11 1 1 2 8 8 8 21 21 22 8 8 8 24 24 25 8 8 8 27 27 28 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 7 20 20 5 9 13 9 13 13 6 14 15 14 15 15 7 16 17 16 17 17 6 18 19 18 19 19 10 11 12 11 12 12 2 4 4 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 115.436 106.4637 111.1621 111.1189 106.32 106.6142 110.5186 112.2966 111.5615 109.3792 104.6447 114.627 109.5142 110.7653 109.2638 107.9281 103.2537 112.3007 109.9325 112.6279 110.4446 108.2333 102.6306 110.5123 111.6927 110.9532 112.1721 108.802 108.551 107.5258 108.5751 110.6008 110.8893 110.592 126.42 109.5273 124.0527 110.9698 110.4124 114.5321 107.8182 107.1458 105.6123 110.7494 110.7404 111.8839 106.3897 108.4331 108.449 114.5359 110.4339 110.9117 105.7226 107.0558 107.8366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 7 7 7 20 20 20 4 4 4 20 20 20 3 3 3 9 9 9 13 13 13 3 3 5 5 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 1 1 1 11 11 11 12 12 12 1 1 1 10 10 10 12 12 12 1 1 1 10 10 10 11 11 11 1 1 1 1 1 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 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 11 12 2 4 5 9 13 5 9 13 6 18 19 6 18 19 6 14 15 6 14 15 6 14 15 1 2 1 2 1 2 7 16 17 7 16 17 7 16 17 3 18 19 3 18 19 3 18 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 60.0106 179.6923 -60.6231 -0.0146 179.9686 -23.6949 -143.6896 97.5334 -144.8448 95.1605 -23.6165 39.3926 -78.9746 159.7485 160.5701 42.2029 -79.074 -1.4987 -123.0257 115.5268 114.7374 -6.7896 -128.2372 -122.0564 116.4165 -5.031 179.468 -0.5483 63.4091 -116.6072 -61.0134 118.9703 24.8266 146.4161 -93.0223 148.8621 -89.5484 31.0132 -92.3709 29.2186 149.7802 -39.2958 78.7603 -159.3199 -160.6644 -42.6083 79.3115 78.1939 -163.75 -41.8302 44.9174 164.4083 -76.5465 -72.824 46.6669 165.712 164.1082 -76.4009 42.6442 58.8752 -58.9071 179.9771 177.2431 59.4608 -61.6551 -59.5169 -177.2991 61.585 75.4722 -165.3217 -45.8313 -43.7041 75.502 -165.0076 -166.7769 -47.5709 71.9195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 174 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 29 29 29 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= 5671 NPrTT= 28269 LenC2= 5389 LenP2D= 18358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.13D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00214 0.00372 0.00387 0.00405 0.00717 0.00926 0.01471 0.02704 0.03287 0.03374 0.04045 0.04717 0.05033 0.05123 0.05419 0.05531 0.05563 0.05582 0.05626 0.05698 0.05748 0.05808 0.05905 0.06250 0.06601 0.06828 0.06891 0.07027 0.07259 0.08402 0.08660 0.09251 0.09977 0.11882 0.14161 0.15486 0.15961 0.16001 0.16008 0.16015 0.16040 0.16075 0.16086 0.16449 0.16887 0.19090 0.20717 0.21615 0.24619 0.25983 0.26240 0.27701 0.29112 0.29474 0.30186 0.30834 0.31860 0.33758 0.34009 0.34050 0.34086 0.34098 0.34105 0.34123 0.34144 0.34180 0.34229 0.34293 0.34362 0.34530 0.34583 0.34796 0.35142 0.35254 0.37265 0.39414 0.45840 0.50010 0.54923 0.92502 RFO step: Lambda=-9.38886834D-06. 1 2 3 0.00164275 0.00000130 0.00000000 0.00034990 0.00034990 0.00034990 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 R29 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 A55 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 2.89900 2.62111 2.37454 2.78912 2.83254 1.94066 2.94143 2.92613 2.09325 2.92845 2.08098 2.08789 2.93760 2.08485 2.09017 2.09338 2.09225 2.91259 2.90572 2.91216 2.08745 2.08908 2.08082 2.08531 2.08569 2.08795 2.08084 2.08909 2.08705 2.12306 1.92339 1.96534 1.98309 1.81243 1.96039 1.95494 1.95790 1.92324 1.85703 1.79306 1.95713 1.89701 1.99219 1.92590 1.89549 1.80086 1.96431 1.92012 1.96352 1.92792 1.88667 1.84108 1.91951 1.94630 1.92956 1.94773 1.88025 1.90474 1.77934 1.90361 1.94882 1.96763 1.94952 2.18696 1.92643 2.16945 1.92821 1.90813 1.93990 1.88600 1.90351 1.89703 1.93080 1.93134 1.91829 1.89159 1.89558 1.89539 1.93950 1.90763 1.92871 1.89624 1.90394 1.88677 1.07407 3.13726 -1.08242 -0.00210 3.11218 0.38270 -1.73669 2.45767 2.61680 0.49742 -1.59141 0.01958 -2.06148 2.13695 -2.20473 1.99739 -0.08737 -0.63048 -2.77725 1.41016 1.49056 -0.65620 -2.75197 -2.72708 1.40934 -0.68643 -3.13462 -0.02001 1.11467 -2.05391 -0.98965 2.12496 0.63756 2.75851 -1.41962 2.76065 -1.40159 0.70347 -1.38239 0.73857 2.84362 -0.41453 1.65985 -2.53096 -2.53602 -0.46164 1.63073 1.63717 -2.57163 -0.47926 0.94579 3.01914 -1.16985 -1.00786 1.06549 -3.12350 3.06382 -1.14601 0.94818 1.04155 -1.05513 3.13475 3.07299 0.97630 -1.11700 -0.98887 -3.08556 1.10433 1.15856 -3.03199 -0.95769 -0.96011 1.13252 -3.07636 3.11194 -1.07861 0.99569 -0.00008 -0.00014 0.00005 -0.00022 0.00006 -0.00006 -0.00009 0.00009 0.00000 -0.00004 -0.00002 0.00002 -0.00024 0.00000 0.00002 0.00003 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00007 0.00002 -0.00004 0.00003 -0.00004 -0.00006 0.00009 0.00012 -0.00004 -0.00006 0.00000 -0.00004 0.00005 -0.00004 0.00005 -0.00001 -0.00004 -0.00001 0.00003 -0.00005 0.00008 -0.00002 -0.00003 0.00012 -0.00002 0.00004 -0.00004 -0.00006 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00004 -0.00013 -0.00008 -0.00001 -0.00010 -0.00005 0.00013 0.00004 0.00004 0.00014 0.00005 0.00005 -0.00006 0.00001 0.00002 -0.00009 -0.00002 -0.00002 -0.00012 -0.00005 -0.00004 -0.00005 -0.00010 -0.00004 -0.00009 -0.00001 -0.00006 0.00014 0.00006 0.00005 0.00008 0.00000 -0.00001 0.00007 -0.00001 -0.00002 -0.00015 -0.00001 -0.00008 -0.00010 0.00005 -0.00003 -0.00009 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00007 0.00038 -0.00014 -0.00006 -0.00019 -0.00016 -0.00009 -0.00007 0.00007 -0.00002 0.00004 0.00002 -0.00034 0.00005 0.00000 0.00003 0.00003 0.00004 -0.00004 -0.00007 0.00001 -0.00001 -0.00004 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 -0.00055 -0.00230 0.00042 0.00053 -0.00094 0.00030 0.00032 0.00042 0.00014 -0.00028 -0.00030 0.00043 -0.00030 0.00049 -0.00024 -0.00011 -0.00131 0.00048 0.00019 0.00074 -0.00027 0.00003 -0.00201 0.00048 0.00073 -0.00004 0.00096 -0.00012 0.00001 -0.00016 -0.00001 -0.00003 0.00016 0.00001 -0.00014 -0.00018 0.00027 -0.00008 0.00002 -0.00002 -0.00001 0.00004 0.00005 -0.00004 -0.00001 -0.00007 0.00009 0.00000 0.00003 -0.00007 -0.00008 -0.00003 0.00014 0.00003 0.00002 -0.00098 -0.00109 -0.00117 0.00107 0.00090 -0.00100 -0.00101 -0.00118 -0.00113 -0.00114 -0.00132 0.00073 0.00167 0.00103 0.00112 0.00206 0.00142 0.00145 0.00082 0.00089 0.00152 0.00090 0.00096 0.00152 0.00089 0.00096 -0.00042 -0.00057 0.00037 0.00021 0.00017 0.00001 -0.00096 -0.00071 -0.00014 -0.00038 -0.00012 0.00044 -0.00037 -0.00012 0.00044 -0.00025 -0.00080 -0.00038 -0.00034 -0.00090 -0.00047 -0.00073 -0.00128 -0.00086 -0.00002 -0.00006 0.00000 0.00019 0.00015 0.00021 0.00007 0.00003 0.00009 -0.00015 -0.00023 -0.00022 -0.00025 -0.00033 -0.00032 -0.00005 -0.00013 -0.00012 -0.00046 -0.00038 -0.00042 -0.00056 -0.00048 -0.00052 -0.00066 -0.00058 -0.00062 -0.00020 -0.00041 0.00014 0.00001 -0.00003 0.00018 0.00037 0.00003 -0.00010 0.00015 -0.00003 -0.00001 0.00023 -0.00003 -0.00001 -0.00002 -0.00007 -0.00002 0.00003 0.00008 -0.00001 0.00000 0.00005 0.00002 0.00001 0.00001 0.00003 0.00002 -0.00001 0.00052 -0.00027 -0.00014 -0.00035 0.00017 -0.00037 0.00023 -0.00001 -0.00010 0.00008 -0.00040 0.00001 0.00028 -0.00002 0.00019 -0.00006 -0.00027 -0.00021 0.00037 -0.00005 0.00046 -0.00026 0.00011 0.00026 -0.00042 0.00053 -0.00033 -0.00013 -0.00006 0.00020 0.00009 0.00005 -0.00020 -0.00004 0.00012 0.00019 -0.00030 0.00008 0.00001 0.00001 0.00002 -0.00004 -0.00009 0.00004 0.00002 0.00006 -0.00010 -0.00001 -0.00003 0.00009 0.00006 0.00005 -0.00015 -0.00004 -0.00003 0.00114 0.00127 0.00136 -0.00061 -0.00036 -0.00015 -0.00005 -0.00005 -0.00094 -0.00084 -0.00084 0.00082 -0.00001 0.00025 0.00150 0.00067 0.00093 -0.00056 -0.00029 -0.00042 -0.00090 -0.00063 -0.00076 -0.00088 -0.00061 -0.00073 0.00171 0.00197 0.00174 0.00200 0.00182 0.00208 0.00089 0.00054 0.00033 0.00063 0.00028 0.00007 0.00069 0.00035 0.00013 -0.00114 -0.00048 -0.00051 -0.00069 -0.00003 -0.00006 -0.00065 0.00001 -0.00002 0.00003 0.00011 0.00002 -0.00020 -0.00012 -0.00021 -0.00002 0.00005 -0.00004 0.00033 0.00041 0.00039 0.00039 0.00047 0.00045 0.00013 0.00021 0.00019 0.00057 0.00048 0.00051 0.00070 0.00062 0.00065 0.00084 0.00075 0.00078 -0.00013 -0.00003 0.00000 0.00003 0.00000 0.00002 0.00014 -0.00005 -0.00003 -0.00005 0.00001 0.00001 -0.00007 0.00002 -0.00001 0.00001 -0.00004 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00007 -0.00037 -0.00026 0.00019 -0.00021 0.00021 -0.00012 -0.00011 0.00004 0.00004 0.00003 -0.00003 0.00008 -0.00007 -0.00005 -0.00021 -0.00008 0.00015 0.00005 0.00004 0.00003 0.00011 0.00009 -0.00025 -0.00004 0.00006 0.00003 -0.00005 0.00003 0.00008 0.00002 -0.00004 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00016 0.00017 0.00019 0.00046 0.00055 -0.00143 -0.00129 -0.00135 -0.00213 -0.00199 -0.00204 0.00167 0.00161 0.00167 0.00244 0.00238 0.00244 0.00057 0.00043 0.00050 0.00037 0.00023 0.00030 0.00027 0.00013 0.00020 0.00175 0.00185 0.00173 0.00183 0.00191 0.00201 0.00034 0.00023 0.00033 0.00045 0.00034 0.00044 0.00039 0.00028 0.00038 -0.00121 -0.00106 -0.00101 -0.00102 -0.00087 -0.00082 -0.00113 -0.00098 -0.00093 0.00001 0.00004 0.00002 -0.00001 0.00003 0.00000 0.00005 0.00008 0.00006 0.00018 0.00018 0.00017 0.00014 0.00014 0.00013 0.00008 0.00007 0.00007 0.00011 0.00010 0.00009 0.00014 0.00014 0.00013 0.00018 0.00017 0.00016 2.89887 2.62108 2.37454 2.78915 2.83253 1.94068 2.94157 2.92609 2.09322 2.92840 2.08099 2.08791 2.93753 2.08487 2.09016 2.09339 2.09220 2.91261 2.90571 2.91217 2.08744 2.08907 2.08083 2.08532 2.08568 2.08795 2.08083 2.08909 2.08705 2.12303 1.92332 1.96497 1.98283 1.81263 1.96017 1.95515 1.95777 1.92313 1.85707 1.79310 1.95717 1.89697 1.99227 1.92583 1.89544 1.80065 1.96423 1.92027 1.96357 1.92797 1.88670 1.84118 1.91961 1.94605 1.92952 1.94778 1.88028 1.90468 1.77938 1.90369 1.94884 1.96759 1.94949 2.18696 1.92645 2.16944 1.92821 1.90816 1.93989 1.88601 1.90351 1.89700 1.93080 1.93135 1.91828 1.89158 1.89557 1.89539 1.93952 1.90761 1.92873 1.89623 1.90393 1.88676 1.07423 3.13744 -1.08222 -0.00164 3.11274 0.38126 -1.73798 2.45633 2.61467 0.49543 -1.59345 0.02126 -2.05987 2.13862 -2.20230 1.99976 -0.08493 -0.62992 -2.77682 1.41066 1.49093 -0.65597 -2.75168 -2.72681 1.40947 -0.68623 -3.13287 -0.01816 1.11640 -2.05208 -0.98774 2.12697 0.63790 2.75875 -1.41929 2.76110 -1.40124 0.70391 -1.38200 0.73885 2.84400 -0.41574 1.65879 -2.53198 -2.53704 -0.46250 1.62992 1.63604 -2.57261 -0.48019 0.94579 3.01918 -1.16984 -1.00787 1.06552 -3.12350 3.06387 -1.14593 0.94824 1.04173 -1.05495 3.13492 3.07313 0.97644 -1.11687 -0.98880 -3.08548 1.10439 1.15867 -3.03189 -0.95760 -0.95997 1.13266 -3.07624 3.11212 -1.07844 0.99585 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000244 0.000055 0.005750 0.001643 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.298360e-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 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 11 11 12 12 12 8 9 9 4 7 20 5 9 13 6 14 15 7 16 17 18 19 10 11 12 21 22 23 24 25 26 27 28 29 1.5341 1.387 1.2566 1.4759 1.4989 1.027 1.5565 1.5484 1.1077 1.5497 1.1012 1.1049 1.5545 1.1033 1.1061 1.1078 1.1072 1.5413 1.5376 1.541 1.1046 1.1055 1.1011 1.1035 1.1037 1.1049 1.1011 1.1055 1.1044 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 8 4 4 7 3 3 3 5 5 9 4 4 4 6 6 14 5 5 5 7 7 16 3 3 3 6 6 18 1 1 1 10 10 11 1 1 2 8 8 8 21 21 22 8 8 8 24 24 25 8 8 8 27 27 28 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 7 20 20 5 9 13 9 13 13 6 14 15 14 15 15 7 16 17 16 17 17 6 18 19 18 19 19 10 11 12 11 12 12 2 4 4 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 121.6422 110.2024 112.6059 113.6224 103.8447 112.3219 112.0097 112.1792 110.1935 106.3999 102.7347 112.1355 108.6904 114.1442 110.346 108.6038 103.1815 112.5466 110.0146 112.5012 110.4617 108.0981 105.486 109.9801 111.5146 110.5555 111.5965 107.7303 109.1333 101.9488 109.0687 111.6593 112.737 111.6991 125.3037 110.3761 124.3004 110.4781 109.3277 111.1483 108.0598 109.0632 108.692 110.6265 110.6576 109.9099 108.3801 108.6087 108.5976 111.1254 109.2994 110.5069 108.6464 109.0877 108.104 -DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 9 8 8 7 7 7 20 20 20 4 4 4 20 20 20 3 3 3 9 9 9 13 13 13 3 3 5 5 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 1 1 1 11 11 11 12 12 12 1 1 1 10 10 10 12 12 12 1 1 1 10 10 10 11 11 1 1 1 1 1 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 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 10 11 12 2 4 5 9 13 5 9 13 6 18 19 6 18 19 6 14 15 6 14 15 6 14 15 1 2 1 2 1 2 7 16 17 7 16 17 7 16 17 3 18 19 3 18 19 3 18 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 61.5398 179.752 -62.0179 -0.1202 178.3149 21.9269 -99.5049 140.8143 149.9317 28.5 -91.1809 1.1219 -118.1141 122.4379 -126.322 114.442 -5.006 -36.1241 -159.1247 80.7964 85.403 -37.5976 -157.6765 -156.25 80.7494 -39.3295 -179.6005 -1.1465 63.8658 -117.6802 -56.7027 121.7513 36.5295 158.0512 -81.3382 158.1733 -80.305 40.3057 -79.205 42.3167 162.9273 -23.7508 95.1026 -145.0136 -145.3032 -26.4498 93.4341 93.803 -147.3436 -27.4597 54.1895 172.9839 -67.0277 -57.7462 61.0481 -178.9635 175.5439 -65.6617 54.3267 59.6766 -60.4545 179.6081 176.0691 55.938 -63.9994 -56.6582 -176.7893 63.2732 66.3807 -173.7202 -54.8716 -55.0103 64.8888 -176.2627 178.301 -61.7998 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 154.10179999999997 AuxInfo=1/0/N:10,11,12,6,5,7,4,9,8,3,2,1/E:(1,2,3)/CRV:8.3,11.1/rA:29OO1NCCCCCC3CCCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s1;s1s2s4;s8;s8;s8;s4;s5;s5;s6;s6;s7;s7;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310179 0.000000 3.580333 2.624727 0.000000 2.333921 2.402018 1.462738 0.000000 2.899045 3.449207 2.391507 1.525112 0.000000 4.196397 4.023424 2.321949 2.410788 1.520880 0.000000 4.582970 3.914118 1.459830 2.341166 2.379637 1.514428 0.000000 1.431185 2.722052 4.732506 3.663497 4.223933 5.424146 5.832393 0.000000 1.363487 1.223506 2.369746 1.492527 2.506161 3.450055 3.540791 2.362976 0.000000 2.403097 2.792522 5.013248 4.195465 4.511145 5.424575 5.993585 1.528079 2.845422 0.000000 2.386843 4.218370 5.961433 4.702438 4.997950 6.356101 6.934077 1.527200 3.654770 2.511892 0.000000 2.403333 2.804200 5.026406 4.198912 5.168238 6.275053 6.342561 1.527925 2.851626 2.516859 2.511633 0.000000 2.603338 3.093433 2.112851 1.095835 2.180643 3.184766 2.915504 3.954464 2.124597 4.813005 4.802992 4.315856 0.000000 2.630365 3.492284 3.195053 2.217382 1.094996 2.166326 3.300878 3.756312 2.580418 3.841039 4.404416 4.942383 2.935335 0.000000 3.405307 4.354299 3.096998 2.155506 1.096720 2.148596 2.888527 4.784074 3.283748 5.285853 5.308312 5.734056 2.295995 1.772327 0.000000 5.048428 5.101813 3.293249 3.328527 2.184514 1.093834 2.182807 6.304045 4.453621 6.313183 7.088656 7.244462 3.922784 2.730923 2.355200 0.000000 4.357268 3.883324 2.720451 2.932855 2.157304 1.096974 2.158107 5.386701 3.560662 5.080987 6.401858 6.279141 3.899564 2.348266 3.012165 1.775020 0.000000 5.063437 4.681510 2.110562 2.751731 2.781091 2.163957 1.096269 6.406764 4.152692 6.767771 7.392188 6.874191 2.931451 3.833905 2.880807 2.441787 3.060658 0.000000 5.451319 4.410639 2.122748 3.296171 3.346559 2.176757 1.093230 6.599768 4.298115 6.587921 7.795219 7.039689 3.926961 4.143252 3.920644 2.679093 2.422315 1.780307 0.000000 4.065141 3.022126 1.018424 2.062127 3.228046 3.223498 2.059038 5.170439 2.878648 5.620694 6.404114 5.194921 2.252363 4.091768 3.743503 4.092192 3.701288 2.323738 2.558382 0.000000 2.562418 3.174936 4.951883 4.094618 4.032885 4.883267 5.697325 2.176236 3.004798 1.096317 2.875397 3.460352 4.819805 3.183418 4.803162 5.665307 4.472973 6.489815 6.294073 5.709963 0.000000 3.343787 3.770616 6.095770 5.278462 5.562871 6.479451 7.083172 2.169436 3.908289 1.096606 2.660003 2.903934 5.845987 4.825219 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S 1.13229 0.85932 0.94315 0.89729 1.01778 1.20468 1.24220 0.14876 0.37449 0.44017 1.13248 0.85916 0.97419 0.84491 1.31583 1.05736 1.02875 0.41840 0.26321 0.31445 1.15940 0.83086 0.84381 0.76391 0.92458 0.97112 1.15180 0.10824 0.15972 0.34420 1.17425 0.81398 0.72933 0.62658 0.85981 0.85404 0.93418 0.02861 0.05981 0.23256 1.17424 0.81420 0.72829 0.60087 0.89607 0.88187 0.91127 0.14190 0.13278 0.17837 1.17424 0.81424 0.72869 0.59151 0.88005 0.89144 0.91705 0.13836 0.14140 0.16517 1.17429 0.81424 0.73618 0.59581 0.85509 0.87171 0.93000 0.09808 0.13531 0.20799 1.17443 0.81401 0.75355 0.39506 0.72410 0.91067 0.89121 -0.01313 -0.00368 -0.00048 1.17454 0.81382 0.80923 0.19540 0.89207 0.80999 0.78272 -0.02400 0.11904 0.12148 1.17419 0.81426 0.72501 0.69375 0.93139 0.94665 0.85991 0.22953 0.25291 0.12817 1.17421 0.81423 0.72726 0.69496 0.90703 0.89677 0.92674 0.19538 0.17844 0.22048 1.17419 0.81426 0.72487 0.69225 0.92643 0.89224 0.91954 0.22490 0.16658 0.22098 0.52086 0.21917 0.51734 0.23826 0.51911 0.25690 0.51843 0.26071 0.51652 0.25169 0.52393 0.29568 0.52156 0.24065 0.51497 0.23596 0.51284 0.26884 0.51433 0.26779 0.51027 0.20899 0.51308 0.26044 0.51313 0.26070 0.51294 0.27322 0.51048 0.21013 0.51415 0.26912 0.51290 0.26699 0.1085 1.8393 -1.6431 2.4688 -64.0320 -76.8181 -72.2569 1.0248 -3.5065 4.7669 7.0036 -5.7824 -1.2212 1.0248 -3.5065 4.7669 7.8915 -1.9774 -4.8553 6.8218 -2.8459 -3.1532 7.3370 -3.6692 -6.3400 4.1908 -2455.5685 -506.0840 -316.8803 -13.4213 -11.3529 -4.6291 4.5239 3.0526 -5.4675 -500.8733 -475.6356 -136.2563 2.7510 -10.1754 -3.9870 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 0 154.10179999999997 AuxInfo=1/0/N:10,11,12,6,5,7,4,9,8,3,2,1/E:(1,2,3)/CRV:8.3,11.1/rA:29OO1NCCCCCC3CCCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s1;s1s2s4;s8;s8;s8;s4;s5;s5;s6;s6;s7;s7;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348878 0.000000 3.717991 2.836176 0.000000 2.411873 2.483852 1.475937 0.000000 2.996034 3.554476 2.387610 1.556540 0.000000 3.951215 3.708653 2.430541 2.426464 1.549668 0.000000 4.506759 3.594794 1.498914 2.439901 2.432416 1.554512 0.000000 1.534083 2.931463 5.056829 3.880825 4.439140 5.213821 5.800270 0.000000 1.387032 1.256552 2.512390 1.548442 2.576862 3.187017 3.370630 2.551438 0.000000 2.505778 3.083520 5.459140 4.488337 4.803863 5.164668 5.870843 1.541278 3.087351 0.000000 2.386315 4.372161 6.099665 4.740868 5.013442 6.019874 6.816411 1.537641 3.723831 2.547411 0.000000 2.504584 3.092186 5.436419 4.464404 5.419193 6.174186 6.425752 1.541047 3.090008 2.566397 2.547820 0.000000 2.607242 3.157355 2.151925 1.107698 2.200035 3.382747 3.327875 4.069888 2.143178 4.999050 4.715468 4.486741 0.000000 2.614176 3.778487 3.351089 2.219728 1.101207 2.238339 3.415915 3.910614 2.704071 4.246836 4.246516 5.110799 2.705718 0.000000 3.820936 4.505678 2.791763 2.178477 1.104866 2.193810 2.830723 5.311111 3.486190 5.820729 5.712947 6.238725 2.398043 1.791559 0.000000 4.883740 4.799343 3.346097 3.402356 2.220302 1.103256 2.224043 6.128987 4.251331 6.009438 6.794820 7.188132 4.239978 2.752211 2.470844 0.000000 3.751863 3.337143 2.973403 2.840586 2.190469 1.106070 2.200464 4.769156 3.037710 4.429568 5.672152 5.787281 3.898718 2.480938 3.091712 1.788494 0.000000 5.417255 4.642863 2.146771 3.171739 2.984350 2.202936 1.107768 6.787990 4.341162 6.931767 7.715258 7.408083 3.844020 4.032154 2.983022 2.412077 3.064175 0.000000 5.001701 3.617830 2.165596 3.215687 3.352998 2.215694 1.107169 6.114206 3.762614 5.967067 7.281190 6.651250 4.176152 4.214059 3.893999 2.812292 2.399326 1.788853 0.000000 3.909662 2.455293 1.026952 2.097206 3.270262 3.194869 2.129554 5.053513 2.570883 5.411392 6.265387 5.179987 2.686734 4.119985 3.786524 4.163806 3.479574 2.831791 2.319770 0.000000 2.706276 3.540134 5.494944 4.482279 4.427767 4.716695 5.675084 2.187923 3.322157 1.104628 2.785854 3.520070 5.081252 3.728567 5.431885 5.417812 3.937171 6.691397 5.826095 5.623996 0.000000 3.463825 4.031616 6.535512 5.567194 5.886918 6.242899 6.956466 2.173826 4.135994 1.105494 2.794864 2.854845 6.016447 5.270851 6.887388 7.055213 5.463659 8.025047 7.000906 6.430688 1.788704 0.000000 2.820228 2.460056 5.042985 4.338026 4.811169 4.913993 5.406457 2.193766 2.882970 1.101124 3.508849 2.791830 4.989872 4.478303 5.884121 5.820525 4.107226 6.505153 5.327060 4.842312 1.796445 1.792993 0.000000 2.605662 4.723594 6.135908 4.736029 5.117374 6.322035 7.014158 2.185755 3.936858 3.506647 1.103501 2.778850 4.452941 4.429908 5.650949 7.101886 6.154166 7.828614 7.591280 6.334703 3.783693 3.817421 4.353446 0.000000 2.613190 4.722765 6.157418 4.760162 4.679098 5.663839 6.673910 2.186298 3.941175 2.773214 1.103698 3.507626 4.827450 3.750546 5.341728 6.300663 5.317102 7.526568 7.190033 6.474209 2.554412 3.115331 3.788174 1.789955 0.000000 3.380780 5.107053 7.091317 5.778761 6.074323 6.997695 7.796221 2.177671 4.642845 2.826761 1.104896 2.821369 5.772816 5.287287 6.803527 7.768300 6.552647 8.732620 8.182661 7.176805 3.178809 2.622379 3.832148 1.793501 1.793536 0.000000 2.813013 2.465298 5.009357 4.304084 5.417820 5.959492 5.996845 2.193279 2.878123 2.796493 3.508826 1.101131 4.466238 5.298044 6.289189 7.024562 5.539636 7.002291 6.077333 4.573667 3.796474 3.191868 2.569722 3.789193 4.353747 3.830865 0.000000 3.463359 4.032209 6.512760 5.546006 6.423609 7.138832 7.450321 2.173262 4.135348 2.848000 2.801115 1.105499 5.577152 6.023765 7.262756 8.129232 6.661342 8.457389 7.615853 6.222983 3.861279 2.691933 3.174036 3.133697 3.819575 2.622582 1.792491 0.000000 2.710523 3.563373 5.468457 4.452062 5.510683 6.463730 6.627676 2.187930 3.336341 3.520541 2.781332 1.104421 4.202748 5.261296 6.177312 7.474326 6.255592 7.518543 6.981531 5.253912 4.353429 3.863734 3.796750 2.555205 3.784452 3.162168 1.796554 1.789040 0.000000 1.9057693 0.5080362 0.4790387 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= 152 152 152 152 152 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5671 NPrTT= 28269 LenC2= 5381 LenP2D= 18288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.17D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -557.251224354102 -557.371686077624 -0.120461723522 -557.463401826071 -0.091715748447 -556.797811906931 0.665589919140 -557.536070704376 -0.738258797445 -557.594511513948 -0.058440809573 -557.602959549407 -0.008448035459 -557.603203735822 -0.000244186414 -557.603228929979 -0.000025194157 -557.603287829314 -0.000058899335 -557.603287526277 0.000000303037 -557.603288032110 -0.000000505833 -557.603288077633 -0.000000045524 -557.603288094412 -0.000000016778 -557.603288095172 -0.000000000760 -557.603288095184 -0.000000000013 -557.603288095184 0.000000000000 -557.603288095 17 5.558995564835e+02 -2.862236642664e+03 9.683660726147e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 402653184 MDV= 331333501 LenX= 331333501 LenY= 331309344 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.27061246e-02 7.23636816e-01 -6.46463687e-01 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 8 8 7 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 0.011976595 0.019957424 -0.016458897 -0.008561363 -0.029180412 0.019846588 0.012035847 -0.006461808 -0.002060452 -0.002786073 -0.012788344 -0.000440224 0.002449450 0.020959424 -0.004019217 0.008585936 0.005385646 0.011059128 0.011371144 -0.004997856 0.004623959 -0.035781199 -0.013306508 0.017143093 0.015864608 0.009537831 -0.015122655 -0.008874748 0.001477468 0.016563062 0.005771790 0.006693451 -0.005752967 -0.013043441 -0.011822940 -0.005002834 -0.005827785 0.006180397 -0.010083258 -0.006075441 0.000932803 -0.001516932 -0.001868588 0.004733193 -0.003500004 0.004752573 0.004362738 0.000990826 0.000851911 -0.002630714 0.004689133 0.011694527 0.006813214 -0.008447970 0.005065927 -0.004580959 0.003155389 -0.002055290 -0.011964421 -0.000631441 0.001641042 0.006774509 0.001205324 -0.006606059 0.003482944 0.000581243 0.003864702 -0.004305582 -0.003208348 -0.000635776 -0.001466000 -0.006397889 0.001754904 0.005144246 0.003866146 -0.003549219 -0.002880638 0.002678994 0.005311314 -0.000007013 0.004033994 -0.006900250 0.002229679 -0.000857946 -0.000427037 0.001728229 -0.006935844 0.035781199 0.009394365 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -557.634605122135 -557.634734260318 -0.000129138183 -557.634733957409 0.000000302909 -557.634735011889 -0.000001054481 -557.634720388368 0.000014623522 -557.634719888618 0.000000499750 -557.634720626848 -0.000000738230 -557.634720655400 -0.000000028552 -557.634720667702 -0.000000012302 -557.634720667891 -0.000000000189 -557.634720667907 -0.000000000016 -557.634720667924 -0.000000000017 -557.634720668 12 5.548448804618e+02 -2.828967048416e+03 9.523101566027e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 402653184 MDV= 331333501 LenX= 331333501 LenY= 331309344 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= 11935 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 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 V V V V V V V V V V -18.796706 -18.755692 -13.969029 -10.018783 -9.975984 -9.935285 -9.911126 -9.897692 -9.892590 -9.891555 -9.888492 -9.887966 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1.005023 1.010690 1.028176 1.054045 1.058986 1.075161 1.110100 1.118639 1.131158 1.134461 1.169322 1.176536 1.187786 1.201853 1.229255 1.244040 1.265151 1.273344 1.330190 1.389194 1.563032 1.707178 1.772513 22.393046 22.480638 22.522223 22.610131 22.624019 22.628393 22.632548 22.644058 22.668535 31.523076 41.546982 41.556035 29.115442 29.116927 22.049076 15.956749 15.962721 15.957901 15.959797 15.957530 15.958034 15.955586 15.955752 15.955776 2.480044 2.780336 1.674059 1.515408 1.557781 1.529513 1.362418 1.347108 1.705205 1.459145 1.521010 1.368093 1.373816 1.119190 1.733229 1.324229 1.114551 1.283805 1.303514 1.359507 1.309091 1.118989 1.218905 1.411767 1.219907 1.254021 1.288029 1.425368 1.321501 1.392620 1.409211 1.808980 2.318258 2.376369 1.736174 2.257269 2.323957 1.197678 1.156091 1.217602 1.135222 1.141448 1.180837 1.137743 1.201951 1.177846 1.591462 1.249056 1.313680 0.974409 0.901711 1.054754 1.141334 1.265044 1.781184 1.256440 1.386423 1.344099 1.362484 1.414285 1.450000 1.466549 1.793833 1.789995 1.655057 1.263770 1.330606 1.208743 1.338432 1.577243 1.308079 1.236853 1.655314 2.001654 1.834327 1.381721 2.325484 2.498380 1.400725 2.336157 2.182647 2.319433 2.135283 2.764403 2.188146 2.151566 1.876169 2.449715 2.046593 2.163627 1.753391 2.110770 2.020564 2.180098 2.403473 2.469210 2.584786 2.634993 2.927628 2.618710 2.853640 2.875890 2.917804 2.981082 3.111230 2.966885 2.911847 3.008983 3.047731 2.660114 2.816901 2.690069 2.641173 2.696198 2.704801 2.631133 2.618696 2.693619 2.716252 2.669569 2.813058 2.922481 2.773136 2.665485 2.752723 3.316936 2.807528 3.584065 5.196220 5.337147 57.409762 57.416012 57.409452 57.404975 57.397520 57.370075 57.395126 57.395627 57.370336 80.073178 105.847010 105.841249 5.548448804618D+02 PT5134.300S 2017-07-30T11:22:59.000+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 29 O O N 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 -0.260128 -0.208739 -0.257650 -0.313134 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0.43149 0.44064 0.45227 0.45828 0.49628 0.50899 0.51318 0.52538 0.57209 0.59557 0.61599 0.64554 0.69551 0.72344 0.78517 0.82849 0.82907 0.85633 0.87312 0.89185 0.91552 0.93212 0.94461 0.96349 0.97229 1.00502 1.01069 1.02818 1.05404 1.05899 1.07516 1.11010 1.11864 1.13116 1.13446 1.16932 1.17654 1.18779 1.20185 1.22925 1.24404 1.26515 1.27334 1.33019 1.38919 1.56303 1.70718 1.77251 22.39305 22.48064 22.52222 22.61013 22.62402 22.62839 22.63255 22.64406 22.66854 31.52308 41.54698 41.55604 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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|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|V|V|V|V|V|V|V|V|V|V -18.79671 -18.75569 -13.96903 -10.01878 -9.97598 -9.93528 -9.91113 -9.89769 -9.89259 -9.89156 -9.88849 -9.88797 -0.99631 -0.92330 -0.82734 -0.74135 -0.68736 -0.66484 -0.62907 -0.62824 -0.57769 -0.52399 -0.52087 -0.46896 -0.45338 -0.44356 -0.41118 -0.40944 -0.40664 -0.38237 -0.37723 -0.36841 -0.35585 -0.34909 -0.34251 -0.33646 -0.32592 -0.32440 -0.31069 -0.30837 -0.30008 -0.29751 -0.29058 -0.28162 -0.25262 -0.21873 -0.16030 -0.04229 0.04427 0.07064 0.09091 0.10182 0.11061 0.11153 0.11622 0.12069 0.12202 0.12516 0.13933 0.14863 0.15004 0.15798 0.16485 0.16585 0.16975 0.17630 0.18450 0.19827 0.20075 0.20624 0.20768 0.22473 0.23095 0.23766 0.24975 0.26056 0.27007 0.27574 0.27906 0.28070 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S 1.13241 0.85926 0.94768 0.91380 0.99328 1.19537 1.22324 0.18402 0.39136 0.45036 1.13252 0.85917 0.97262 0.86023 1.29079 1.04687 1.04260 0.45031 0.27058 0.34185 1.15934 0.83104 0.83200 0.75483 0.96683 0.93832 1.14152 0.18777 0.13312 0.37252 1.17438 0.81402 0.73115 0.62531 0.81815 0.84752 0.92695 0.02778 0.04169 0.21426 1.17431 0.81422 0.72750 0.63426 0.90498 0.86811 0.88122 0.18885 0.13789 0.12462 1.17431 0.81428 0.72650 0.61647 0.88999 0.87698 0.88996 0.17409 0.14249 0.14009 1.17437 0.81431 0.73432 0.61220 0.88550 0.87532 0.85333 0.14311 0.14676 0.16141 1.17462 0.81395 0.75718 0.44149 0.67611 0.90707 0.87155 0.01978 -0.00017 0.00603 1.17471 0.81387 0.81103 0.27059 0.85288 0.79978 0.76628 0.03921 0.10555 0.12569 1.17423 0.81430 0.72493 0.70074 0.92898 0.94105 0.85025 0.21277 0.24076 0.12073 1.17424 0.81425 0.72712 0.69650 0.90546 0.88416 0.92487 0.18862 0.16316 0.22206 1.17422 0.81430 0.72484 0.69990 0.91834 0.88508 0.91730 0.20338 0.16163 0.20797 0.51331 0.22613 0.51278 0.24340 0.51389 0.25891 0.51450 0.25814 0.51471 0.26527 0.51760 0.26880 0.51649 0.27138 0.50054 0.21873 0.50925 0.27187 0.50864 0.27924 0.50707 0.22670 0.50939 0.26068 0.50959 0.26356 0.50862 0.28700 0.50712 0.22750 0.50859 0.28034 0.50915 0.26923 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 29 O O N 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 -0.290769 -0.267546 -0.317281 -0.221205 -0.455951 -0.445149 -0.400648 0.332391 0.240406 -0.708742 -0.700432 -0.706974 0.260556 0.243813 0.227200 0.227353 0.220028 0.213597 0.212133 0.280729 0.218887 0.212118 0.266236 0.229931 0.226853 0.204387 0.265382 0.211076 0.221622 0.00000 -7.20352789e-01 6.49763785e-01 2.89419531e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8310 1.6515 0.7356 2.5732 -67.6544 -75.4954 -74.9504 1.9105 2.7799 0.9699 5.0456 -2.7953 -2.2503 1.9105 2.7799 0.9699 -25.5357 -3.9679 13.9921 4.6444 2.2851 21.5667 -8.5568 0.0472 2.7427 -5.1400 -2470.5121 -520.1272 -387.0180 15.1240 81.7008 -18.8866 1.9652 69.3950 -12.2092 -500.9944 -510.8161 -153.1517 -19.3636 16.4046 5.9541 0 -557.6347207 5.137E-9 1.097E-4 3.7513097,-2.0782717,-1.673038,1.4204291,2.0667556,0.7210631 C01 [X(C9H17N1O2)] -0.7203528 0.6497638 0.2894195 @ 0.000032095 -0.000078006 0.000056034 -0.000053896 -0.000115666 -0.000090986 -0.000265215 -0.000175706 0.000125653 0.000305087 -0.000017131 0.000010231 0.000233410 -0.000067996 -0.000189730 -0.000240179 -0.000394213 0.000140064 0.000061901 0.000482342 -0.000327994 0.000037811 0.000020122 -0.000036782 -0.000121037 0.000092498 0.000062926 -0.000005011 0.000009555 -0.000000123 0.000010316 -0.000015143 -0.000006625 0.000009472 0.000013317 0.000003613 -0.000101287 0.000073049 0.000034834 0.000033706 0.000019682 -0.000032276 0.000016421 0.000003900 -0.000014093 -0.000008354 -0.000015314 0.000058869 -0.000030104 0.000023718 0.000008740 0.000071869 0.000027086 0.000090498 0.000107365 0.000027811 -0.000018896 -0.000116533 0.000115579 0.000138958 -0.000000522 -0.000005073 -0.000003856 0.000003192 -0.000001341 0.000004160 0.000003885 -0.000007991 -0.000008041 0.000000259 0.000004138 -0.000000027 0.000001402 -0.000000136 0.000000365 0.000004588 -0.000002298 -0.000006228 0.000002598 -0.000004568 0.000005643 0.000004344 0.000002147 -0.000002101 0.000002419 -0.000014361 -0.000002828 154.10179999999997 AuxInfo=1/0/N:10,11,12,6,5,7,4,9,8,3,2,1/E:(1,2,3)/CRV:8.3,11.1/rA:29OO1NCCCCCC3CCCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s1;s1s2s4;s8;s8;s8;s4;s5;s5;s6;s6;s7;s7;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000102884 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:10,11,12,6,5,7,4,9,8,3,2,1/E:(1,2,3)/CRV:8.3,11.1/rA:29OO1NCCCCCC3CCCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s1;s1s2s4;s8;s8;s8;s4;s5;s5;s6;s6;s7;s7;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31063.inp" -scrdir="/scratch/" chk=000102884-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 000102884 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 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 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| 0.000500 0.000124 0.147916 0.032107 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.243937e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 764.1772572068 154 356 154 47 47 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 29 29 29 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 0 154.10179999999997 AuxInfo=1/0/N:10,11,12,6,5,7,4,9,8,3,2,1/E:(1,2,3)/CRV:8.3,11.1/rA:29OO1NCCCCCC3CCCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s1;s1s2s4;s8;s8;s8;s4;s5;s5;s6;s6;s7;s7;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348879 0.000000 3.717992 2.836177 0.000000 2.411873 2.483853 1.475938 0.000000 2.996034 3.554476 2.387611 1.556539 0.000000 3.951215 3.708653 2.430541 2.426464 1.549668 0.000000 4.506759 3.594794 1.498914 2.439902 2.432417 1.554513 0.000000 1.534082 2.931463 5.056829 3.880824 4.439139 5.213820 5.800269 0.000000 1.387032 1.256552 2.512390 1.548442 2.576862 3.187017 3.370630 2.551438 0.000000 2.505778 3.083520 5.459140 4.488337 4.803863 5.164668 5.870843 1.541278 3.087351 0.000000 2.386316 4.372162 6.099666 4.740868 5.013441 6.019875 6.816412 1.537642 3.723832 2.547410 0.000000 2.504584 3.092186 5.436419 4.464404 5.419192 6.174186 6.425752 1.541048 3.090008 2.566396 2.547820 0.000000 2.607242 3.157356 2.151926 1.107698 2.200035 3.382747 3.327876 4.069887 2.143178 4.999050 4.715468 4.486741 0.000000 2.614176 3.778488 3.351089 2.219727 1.101206 2.238339 3.415915 3.910614 2.704070 4.246837 4.246517 5.110799 2.705717 0.000000 3.820936 4.505679 2.791763 2.178476 1.104866 2.193810 2.830723 5.311111 3.486190 5.820730 5.712948 6.238725 2.398043 1.791559 0.000000 4.883740 4.799343 3.346097 3.402356 2.220302 1.103256 2.224044 6.128986 4.251331 6.009438 6.794820 7.188132 4.239978 2.752211 2.470844 0.000000 3.751863 3.337144 2.973403 2.840587 2.190469 1.106070 2.200464 4.769156 3.037710 4.429569 5.672152 5.787281 3.898718 2.480938 3.091711 1.788494 0.000000 5.417255 4.642863 2.146770 3.171740 2.984351 2.202936 1.107769 6.787990 4.341162 6.931768 7.715259 7.408083 3.844021 4.032154 2.983023 2.412078 3.064175 0.000000 5.001701 3.617830 2.165596 3.215688 3.352998 2.215695 1.107168 6.114206 3.762613 5.967067 7.281191 6.651250 4.176152 4.214059 3.893999 2.812292 2.399326 1.788853 0.000000 3.909663 2.455294 1.026952 2.097207 3.270262 3.194869 2.129554 5.053513 2.570883 5.411392 6.265387 5.179988 2.686735 4.119985 3.786524 4.163806 3.479574 2.831790 2.319770 0.000000 2.706277 3.540134 5.494944 4.482279 4.427767 4.716695 5.675084 2.187923 3.322157 1.104629 2.785855 3.520070 5.081252 3.728567 5.431885 5.417812 3.937171 6.691397 5.826095 5.623996 0.000000 3.463825 4.031616 6.535512 5.567194 5.886917 6.242899 6.956465 2.173827 4.135994 1.105493 2.794865 2.854845 6.016447 5.270851 6.887388 7.055212 5.463659 8.025047 7.000905 6.430687 1.788704 0.000000 2.820228 2.460056 5.042986 4.338027 4.811169 4.913993 5.406457 2.193767 2.882970 1.101124 3.508850 2.791831 4.989872 4.478304 5.884122 5.820525 4.107226 6.505154 5.327061 4.842313 1.796445 1.792992 0.000000 2.605662 4.723595 6.135908 4.736028 5.117373 6.322034 7.014158 2.185754 3.936858 3.506646 1.103500 2.778850 4.452941 4.429908 5.650949 7.101886 6.154166 7.828613 7.591279 6.334703 3.783693 3.817421 4.353446 0.000000 2.613190 4.722765 6.157419 4.760162 4.679097 5.663838 6.673910 2.186297 3.941175 2.773214 1.103698 3.507626 4.827450 3.750546 5.341728 6.300662 5.317102 7.526568 7.190033 6.474209 2.554412 3.115331 3.788174 1.789954 0.000000 3.380780 5.107054 7.091317 5.778761 6.074323 6.997695 7.796222 2.177672 4.642846 2.826761 1.104896 2.821369 5.772816 5.287288 6.803528 7.768300 6.552648 8.732620 8.182661 7.176806 3.178809 2.622380 3.832148 1.793501 1.793536 0.000000 2.813012 2.465298 5.009357 4.304084 5.417820 5.959492 5.996845 2.193279 2.878123 2.796492 3.508827 1.101131 4.466238 5.298044 6.289189 7.024562 5.539637 7.002291 6.077332 4.573667 3.796474 3.191868 2.569722 3.789193 4.353747 3.830865 0.000000 3.463358 4.032209 6.512760 5.546006 6.423608 7.138832 7.450321 2.173262 4.135348 2.847999 2.801115 1.105499 5.577152 6.023765 7.262756 8.129231 6.661342 8.457389 7.615852 6.222983 3.861279 2.691933 3.174036 3.133697 3.819575 2.622582 1.792491 0.000000 2.710523 3.563372 5.468457 4.452062 5.510682 6.463730 6.627675 2.187930 3.336341 3.520540 2.781332 1.104420 4.202748 5.261296 6.177312 7.474326 6.255592 7.518543 6.981531 5.253912 4.353429 3.863734 3.796750 2.555206 3.784453 3.162168 1.796554 1.789040 0.000000 C9H17NO2 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 0 154.10179999999997 AuxInfo=1/0/N:10,11,12,6,5,7,4,9,8,3,2,1/E:(1,2,3)/CRV:8.3,11.1/rA:29OO1NCCCCCC3CCCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s1;s1s2s4;s8;s8;s8;s4;s5;s5;s6;s6;s7;s7;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9057690 0.5080362 0.4790387 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= 5671 NPrTT= 28269 LenC2= 5381 LenP2D= 18288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.17D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -557.306149969723 -557.416639540935 -0.110489571212 -557.483604435315 -0.066964894380 -556.907351025375 0.576253409941 -557.582633301646 -0.675282276271 -557.622305597873 -0.039672296226 -557.634234097050 -0.011928499178 -557.634670753784 -0.000436656734 -557.634690438113 -0.000019684328 -557.634740120912 -0.000049682799 -557.634740111454 0.000000009458 -557.634740282728 -0.000000171274 -557.634740356405 -0.000000073677 -557.634740377884 -0.000000021479 -557.634740378833 -0.000000000949 -557.634740378870 -0.000000000037 -557.634740378875 -0.000000000005 -557.634740379 17 5.548447868786e+02 -2.828966923663e+03 9.523101391983e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181804. IVT= 91864 IEndB= 91864 NGot= 939524096 MDV= 868204153 LenX= 868204153 LenY= 868179996 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= 11935 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73098416. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 5.59D-15 1.11D-09 XBig12= 1.10D+02 4.06D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 5.59D-15 1.11D-09 XBig12= 4.37D+01 2.21D+00. 87 vectors produced by pass 2 Test12= 5.59D-15 1.11D-09 XBig12= 3.41D-02 1.91D-02. 87 vectors produced by pass 3 Test12= 5.59D-15 1.11D-09 XBig12= 1.09D-05 3.31D-04. 40 vectors produced by pass 4 Test12= 5.59D-15 1.11D-09 XBig12= 6.56D-10 2.81D-06. 3 vectors produced by pass 5 Test12= 5.59D-15 1.11D-09 XBig12= 3.81D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 391 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.838 -2.297 100.495 1.907 -2.586 93.043 181.827 -7.949 176.697 1.497 -17.450 155.554 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1227.700S 2017-07-30T11:28:40.000+02:00 -18.79670 -18.75569 -13.96905 -10.01877 -9.97598 -9.93529 -9.91113 -9.89770 -9.89260 -9.89155 -9.88849 -9.88797 -0.99631 -0.92329 -0.82735 -0.74134 -0.68736 -0.66484 -0.62907 -0.62824 -0.57769 -0.52399 -0.52087 -0.46897 -0.45338 -0.44356 -0.41118 -0.40944 -0.40664 -0.38237 -0.37723 -0.36841 -0.35585 -0.34909 -0.34251 -0.33646 -0.32592 -0.32440 -0.31069 -0.30836 -0.30008 -0.29751 -0.29058 -0.28161 -0.25262 -0.21873 -0.16031 -0.04228 0.04428 0.07064 0.09091 0.10182 0.11061 0.11153 0.11622 0.12069 0.12202 0.12516 0.13933 0.14864 0.15004 0.15797 0.16484 0.16586 0.16974 0.17630 0.18450 0.19828 0.20075 0.20624 0.20768 0.22473 0.23095 0.23766 0.24975 0.26056 0.27007 0.27574 0.27905 0.28070 0.28961 0.30462 0.30746 0.32203 0.34275 0.34657 0.36633 0.36949 0.37291 0.38043 0.39482 0.40230 0.40399 0.42156 0.43149 0.44064 0.45227 0.45827 0.49629 0.50900 0.51320 0.52538 0.57212 0.59559 0.61598 0.64555 0.69549 0.72344 0.78519 0.82848 0.82906 0.85634 0.87312 0.89186 0.91551 0.93212 0.94461 0.96349 0.97228 1.00503 1.01068 1.02817 1.05404 1.05899 1.07516 1.11010 1.11864 1.13116 1.13446 1.16932 1.17654 1.18779 1.20185 1.22926 1.24404 1.26515 1.27334 1.33019 1.38919 1.56303 1.70719 1.77253 22.39305 22.48064 22.52222 22.61013 22.62402 22.62839 22.63255 22.64406 22.66853 31.52306 41.54699 41.55604 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 29 O O N 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 -0.290813 -0.267586 -0.317251 -0.221251 -0.456090 -0.445143 -0.400649 0.332463 0.240537 -0.708729 -0.700442 -0.707029 0.260549 0.243841 0.227248 0.227365 0.220042 0.213597 0.212135 0.280736 0.218887 0.212101 0.266234 0.229931 0.226843 0.204376 0.265391 0.211084 0.221625 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.290813 -0.267586 -0.036515 0.039298 0.014998 0.002265 0.025082 0.332463 0.240537 -0.011508 -0.039292 -0.008929 0.00000 -7.29971712e-01 6.64667478e-01 2.24026245e-01 1.30837938e+02 -2.29699607e+00 1.00494861e+02 1.90714569e+00 -2.58562944e+00 9.30432883e+01 -14.4294 -4.0818 -0.0004 -0.0004 0.0004 5.3470 29.6531 40.8291 60.0669 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.6809 37.7566 59.9670 106.1948 126.3483 149.3874 172.5001 229.3033 238.0038 242.8385 266.4087 308.1753 318.0588 347.7844 407.4167 437.4044 450.9773 536.1730 573.8596 605.7490 689.0813 725.0281 778.8624 809.4321 833.6041 860.9181 900.1866 914.9458 915.4435 924.2367 948.5900 953.1694 956.2725 1027.4929 1031.9824 1058.3020 1087.2535 1119.1447 1126.7334 1157.7487 1181.2665 1197.8364 1208.3548 1248.5501 1257.3207 1270.5884 1289.0578 1302.7165 1312.8217 1342.7012 1372.3793 1378.1083 1399.9336 1425.7691 1444.9736 1466.0695 1466.7257 1468.7749 1470.9542 1474.8113 1479.4160 1499.5348 1501.4226 1609.1189 2968.1876 2986.2971 2988.5376 2990.1888 2995.0656 2999.9888 3021.5328 3024.0881 3076.8628 3080.1272 3083.6050 3094.6613 3098.4331 3103.2027 3113.8645 3117.4960 3479.2396 2.7098 3.0616 3.1098 3.9931 3.6443 2.4615 1.0650 1.8264 1.2455 1.1166 2.7654 3.6540 2.6118 2.5421 2.6848 2.8567 2.6079 2.6280 2.3209 5.2376 3.2954 3.8144 3.4877 3.3437 3.5710 1.8212 1.7852 2.0009 1.7759 1.7604 2.0895 1.2065 2.4550 1.4290 1.4219 1.7244 1.8328 2.9198 1.6477 2.5803 1.8013 2.2415 1.2790 1.3176 3.0091 3.0373 1.3413 1.3281 1.2597 1.3543 1.2298 1.2326 1.2166 1.2720 1.0468 1.0574 1.0513 1.0848 1.0685 1.0950 1.0529 1.0864 1.0563 9.5030 1.0605 1.0822 1.0364 1.0357 1.0366 1.0714 1.0885 1.0725 1.1013 1.0992 1.0991 1.0991 1.1004 1.1028 1.1001 1.0994 1.0750 0.0013 0.0026 0.0066 0.0265 0.0343 0.0324 0.0187 0.0566 0.0416 0.0388 0.1156 0.2045 0.1557 0.1812 0.2626 0.3220 0.3125 0.4451 0.4503 1.1323 0.9219 1.1814 1.2466 1.2907 1.4620 0.7953 0.8523 0.9869 0.8768 0.8860 1.1078 0.6458 1.3227 0.8889 0.8922 1.1379 1.2765 2.1546 1.2324 2.0377 1.4809 1.8949 1.1003 1.2102 2.8027 2.8890 1.3132 1.3280 1.2791 1.4385 1.3646 1.3793 1.4048 1.5235 1.2878 1.3391 1.3325 1.3788 1.3621 1.4033 1.3577 1.4392 1.4030 14.4972 5.5050 5.6863 5.4537 5.4563 5.4787 5.6813 5.8553 5.7790 6.1427 6.1444 6.1573 6.2019 6.2241 6.2572 6.2845 6.2952 7.6673 2.0624 0.1141 5.5239 0.2228 1.4175 1.5106 0.0381 4.3269 1.5409 0.4049 15.5388 28.8623 1.1015 2.8747 0.8044 1.1316 4.7063 91.7792 21.3635 13.3541 17.0498 40.1879 10.9329 17.7710 3.3456 1.5226 19.0124 2.4753 2.6737 3.8708 7.0517 0.1425 6.2831 0.0106 1.0458 41.7465 68.7637 407.0686 56.9133 5.8886 2.9937 5.9386 0.9897 5.5721 25.5684 14.4288 5.3105 2.3765 5.0308 5.9023 42.3377 39.8425 20.5676 22.7499 0.7272 3.9901 5.1798 10.5071 17.0617 11.3075 3.3272 1.1631 26.1482 142.2271 118.5119 17.9260 20.3675 16.1456 27.7805 14.9508 68.0997 7.6609 52.4782 9.5260 12.7798 61.4442 28.9879 29.5127 4.2946 17.8656 5.4772 8 8 7 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 0.01 0.01 0.06 -0.06 -0.04 0.01 -0.03 -0.08 0.13 -0.01 -0.06 0.06 -0.01 -0.02 -0.04 0.09 0.08 -0.08 0.13 0.11 -0.10 -0.02 0.00 -0.01 -0.02 -0.02 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