Gaussian 09 GINC-KIMIK2069 CBGUSER 000033069 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1097 0 1 AuxInfo=1/0/N:9,6,10,5,11,7,8,4,3,2,1/rA:31NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s1s6;s1;s3;s8;s2s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1239.inp" -scrdir="/scratch/" chk=000033069.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 000033069 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 14 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 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 2 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 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 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 R30 R31 1 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 4 7 8 11 30 31 4 5 9 12 13 14 6 15 16 7 17 18 19 20 10 21 22 23 24 25 11 26 27 28 29 1.4706 1.469 1.4628 1.4579 1.0195 1.0195 1.538 1.5326 1.5276 1.0988 1.0975 1.0986 1.525 1.0962 1.0974 1.5285 1.096 1.0976 1.0979 1.094 1.5275 1.0979 1.0978 1.095 1.0951 1.0953 1.5314 1.0959 1.0991 1.0954 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 A59 A60 4 4 7 11 11 30 4 4 4 5 5 9 1 1 1 3 3 13 3 3 3 6 6 15 5 5 5 7 7 17 1 1 1 6 6 19 1 1 1 10 10 21 3 3 3 23 23 24 8 8 8 11 11 26 2 2 2 10 10 28 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 8 8 30 31 31 5 9 12 9 12 12 3 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 6 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 111.1947 110.4832 110.4651 109.5168 109.5129 105.8345 110.5895 110.7806 108.4665 110.6717 108.3846 107.8476 111.2027 109.4228 110.6075 108.2876 110.0495 107.1541 110.5047 110.3149 110.0382 109.6771 109.2515 106.9828 111.3407 109.6195 109.4647 109.7462 109.6407 106.9258 111.0769 110.9926 111.5757 109.6614 105.8755 107.4694 112.5438 111.109 109.3829 109.3091 107.576 106.6902 110.7558 110.7495 111.353 107.8233 108.0083 108.0161 114.3997 111.2982 107.2372 110.455 108.1093 104.7824 111.9496 108.9455 108.0598 109.9425 110.6471 107.1518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D80 D81 D82 D83 D84 D85 D86 D87 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 30 30 30 31 31 31 5 5 5 9 9 9 12 12 12 4 4 4 9 9 9 12 12 12 4 4 4 5 5 5 12 12 12 3 3 3 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 1 1 1 21 21 21 22 22 22 8 8 8 26 26 26 27 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 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 3 13 14 3 13 14 6 19 20 6 19 20 10 21 22 10 21 22 10 28 29 10 28 29 1 13 14 1 13 14 1 13 14 6 15 16 6 15 16 6 15 16 23 24 25 23 24 25 23 24 25 7 17 18 7 17 18 7 17 18 1 19 20 1 19 20 1 19 20 11 26 27 11 26 27 11 26 27 2 28 29 2 28 29 2 28 29 -59.3827 -178.9645 63.2148 177.5815 57.9997 -59.8211 59.1733 -63.11 177.0553 -177.7805 59.9362 -59.8985 -172.9526 64.0891 -53.4382 63.5881 -59.3702 -176.8975 58.0356 179.8475 -64.0562 -57.6059 64.206 -179.6977 56.0203 176.2757 -66.8985 179.1062 -60.6383 56.1875 -62.708 57.5474 174.3732 -52.5878 -174.0402 68.1492 -175.7369 62.8107 -54.9999 66.1902 -55.2622 -173.0728 58.9183 178.4964 -61.2899 -178.0433 -58.4652 61.7485 -59.6432 59.9349 -179.8514 52.8642 174.4891 -68.5233 174.6932 -63.682 53.3057 -68.3408 53.2841 170.2717 -56.0904 66.9619 -177.3777 -177.6415 -54.5892 61.0712 65.1945 -171.7532 -56.0928 58.5789 -67.487 178.4535 -177.4603 56.4738 -57.5857 -61.98 171.9541 57.8946 -179.4402 59.3217 -58.8406 -52.9363 -174.1744 67.6633 61.1737 -60.0644 -178.2267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 27786 LenC2= 5402 LenP2D= 18442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.23D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00349 0.00399 0.00497 0.00594 0.00607 0.00872 0.00998 0.01719 0.02286 0.02535 0.03132 0.03471 0.03781 0.03894 0.04193 0.04380 0.04508 0.04586 0.04897 0.04929 0.05180 0.05445 0.05492 0.05559 0.05589 0.05660 0.05950 0.06140 0.07221 0.08033 0.08065 0.08569 0.09080 0.09196 0.09288 0.09430 0.09678 0.09966 0.12284 0.12409 0.13134 0.13221 0.14224 0.15173 0.15975 0.15992 0.16001 0.16070 0.16391 0.16942 0.19044 0.20361 0.21683 0.22477 0.25393 0.27460 0.28353 0.28988 0.29264 0.29600 0.29827 0.30851 0.33164 0.33822 0.33832 0.33871 0.33920 0.33938 0.33957 0.33972 0.34046 0.34108 0.34134 0.34163 0.34200 0.34217 0.34245 0.34268 0.34414 0.34544 0.34881 0.35547 0.37730 0.39855 0.44407 0.44482 RFO step: Lambda=-1.01742066D-07. 1 2 3 0.00138975 0.00000302 0.00000000 0.00000301 0.00000103 0.00000103 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 R30 R31 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 A56 A57 A58 A59 A60 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 D80 D81 D82 D83 D84 D85 D86 D87 2.80502 2.80379 2.80917 2.79258 1.93745 1.93821 2.92160 2.92649 2.91514 2.09679 2.09223 2.12676 2.91834 2.09266 2.09991 2.91376 2.09259 2.09254 2.12508 2.08701 2.92000 2.12130 2.09474 2.09082 2.08992 2.09282 2.93448 2.09560 2.09788 2.09409 2.08671 1.93824 1.94764 1.97152 1.98875 1.98980 1.94358 1.91199 1.93612 1.86971 1.95155 1.88616 1.90580 1.95624 1.88781 1.94233 1.91296 1.89252 1.86998 1.93515 1.92166 1.89940 1.93065 1.90986 1.86554 1.93361 1.92983 1.91371 1.90929 1.89722 1.87909 1.93645 1.93401 1.90151 1.90576 1.91468 1.87022 1.98736 1.94176 1.86978 1.90711 1.89172 1.86086 1.94622 1.93700 1.93558 1.88127 1.88193 1.87917 1.97848 1.93354 1.88553 1.90577 1.90557 1.85028 2.01473 1.88910 1.89693 1.90282 1.90251 1.85083 -1.03724 3.13509 1.08547 3.02932 0.91846 -1.13116 1.02799 -1.09212 3.13763 -3.05173 1.11135 -0.94209 -2.88292 1.23592 -0.79161 1.20183 -0.96251 -2.99005 1.18886 -2.95695 -0.95420 -1.06871 1.06866 3.07141 0.97914 3.07540 -1.17189 -3.14125 -1.04498 0.99092 -1.06272 1.03355 3.06945 -0.92753 -3.06986 1.17395 -3.08127 1.05960 -0.97978 1.10394 -1.03838 -3.07776 1.02932 3.12700 -1.06823 -3.11383 -1.01615 1.07180 -1.02738 1.07030 -3.12493 0.94171 3.06152 -1.15236 3.07881 -1.08456 0.98474 -1.15355 0.96626 3.03557 -0.98486 1.15174 -3.08671 -3.11672 -0.98012 1.06462 1.11903 -3.02755 -0.98281 1.03201 -1.11748 -3.13706 -3.06825 1.06544 -0.95413 -1.04687 3.08683 1.06725 3.13806 1.00802 -1.00502 -0.98042 -3.11047 1.15968 1.03526 -1.09478 -3.10783 0.00003 -0.00001 -0.00003 0.00007 0.00003 0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 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 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00005 -0.00001 -0.00001 -0.00002 0.00010 0.00013 -0.00004 -0.00011 0.00016 0.00002 0.00004 -0.00001 0.00004 0.00005 -0.00002 0.00009 0.00006 0.00005 0.00002 0.00006 0.00002 0.00001 0.00007 0.00005 0.00006 0.00000 0.00002 0.00005 0.00012 0.00004 0.00002 -0.00010 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0.00001 0.00002 0.00002 -0.00006 -0.00015 -0.00011 -0.00031 -0.00023 -0.00038 0.00029 -0.00016 0.00003 0.00001 -0.00002 -0.00014 0.00000 -0.00004 -0.00008 -0.00006 0.00012 0.00006 0.00000 -0.00006 0.00019 -0.00019 0.00005 0.00002 0.00018 0.00007 -0.00004 -0.00026 0.00004 0.00001 0.00011 -0.00003 0.00001 -0.00001 -0.00011 0.00003 -0.00018 0.00007 -0.00005 0.00013 0.00000 0.00004 -0.00003 -0.00003 -0.00006 -0.00001 0.00005 0.00009 -0.00018 0.00004 -0.00003 -0.00007 0.00018 0.00008 0.00009 0.00008 -0.00006 -0.00003 -0.00020 0.00013 0.00006 0.00016 0.00015 0.00037 0.00047 0.00047 -0.00004 -0.00007 -0.00010 -0.00038 -0.00042 -0.00044 0.00035 0.00026 0.00021 0.00064 0.00056 0.00050 0.00319 0.00327 0.00343 0.00423 0.00432 0.00448 -0.00015 -0.00024 -0.00013 -0.00005 -0.00014 -0.00003 -0.00030 -0.00039 -0.00028 0.00045 0.00074 0.00064 0.00045 0.00074 0.00064 0.00063 0.00092 0.00082 -0.00071 -0.00076 -0.00071 -0.00045 -0.00050 -0.00046 -0.00056 -0.00061 -0.00056 -0.00055 -0.00072 -0.00069 -0.00077 -0.00093 -0.00090 -0.00082 -0.00099 -0.00096 0.00021 0.00024 0.00020 0.00019 0.00021 0.00018 0.00030 0.00032 0.00029 0.00089 0.00108 0.00098 0.00095 0.00114 0.00104 0.00107 0.00126 0.00116 0.00142 0.00127 0.00125 0.00129 0.00115 0.00112 0.00144 0.00130 0.00127 2.80509 2.80377 2.80910 2.79271 1.93752 1.93831 2.92150 2.92642 2.91531 2.09681 2.09222 2.12677 2.91838 2.09269 2.09983 2.91376 2.09264 2.09252 2.12512 2.08705 2.91988 2.12135 2.09472 2.09084 2.08992 2.09280 2.93460 2.09559 2.09790 2.09411 2.08672 1.93818 1.94748 1.97141 1.98845 1.98958 1.94320 1.91227 1.93595 1.86974 1.95156 1.88615 1.90566 1.95624 1.88777 1.94225 1.91290 1.89264 1.87005 1.93515 1.92159 1.89959 1.93046 1.90991 1.86556 1.93379 1.92989 1.91366 1.90903 1.89726 1.87910 1.93656 1.93399 1.90152 1.90575 1.91456 1.87024 1.98718 1.94182 1.86973 1.90723 1.89172 1.86090 1.94619 1.93697 1.93552 1.88126 1.88198 1.87926 1.97831 1.93358 1.88551 1.90569 1.90575 1.85036 2.01482 1.88918 1.89687 1.90279 1.90231 1.85096 -1.03718 3.13525 1.08562 3.02969 0.91893 -1.13070 1.02795 -1.09220 3.13752 -3.05211 1.11093 -0.94254 -2.88257 1.23618 -0.79141 1.20247 -0.96196 -2.98955 1.19205 -2.95368 -0.95077 -1.06448 1.07297 3.07589 0.97898 3.07516 -1.17202 -3.14130 -1.04512 0.99089 -1.06302 1.03316 3.06917 -0.92708 -3.06911 1.17459 -3.08082 1.06034 -0.97914 1.10457 -1.03746 -3.07694 1.02861 3.12624 -1.06895 -3.11428 -1.01665 1.07135 -1.02794 1.06969 -3.12549 0.94116 3.06081 -1.15305 3.07804 -1.08549 0.98384 -1.15437 0.96528 3.03461 -0.98465 1.15198 -3.08650 -3.11653 -0.97990 1.06480 1.11933 -3.02723 -0.98253 1.03290 -1.11640 -3.13608 -3.06730 1.06659 -0.95309 -1.04580 3.08809 1.06841 3.13948 1.00929 -1.00378 -0.97913 -3.10932 1.16079 1.03670 -1.09348 -3.10656 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000013 0.009061 0.001390 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.218973e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 4 7 8 11 30 31 4 5 9 12 13 14 6 15 16 7 17 18 19 20 10 21 22 23 24 25 11 26 27 28 29 1.4844 1.4837 1.4865 1.4778 1.0253 1.0257 1.546 1.5486 1.5426 1.1096 1.1072 1.1254 1.5443 1.1074 1.1112 1.5419 1.1074 1.1073 1.1245 1.1044 1.5452 1.1225 1.1085 1.1064 1.1059 1.1075 1.5529 1.1089 1.1102 1.1081 1.1042 -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 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 A56 A57 A58 A59 A60 4 4 7 11 11 30 4 4 4 5 5 9 1 1 1 3 3 13 3 3 3 6 6 15 5 5 5 7 7 17 1 1 1 6 6 19 1 1 1 10 10 21 3 3 3 23 23 24 8 8 8 11 11 26 2 2 2 10 10 28 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 8 8 30 31 31 5 9 12 9 12 12 3 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 6 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 111.0528 111.5913 112.96 113.9471 114.0074 111.3587 109.5487 110.9313 107.1267 111.8157 108.0693 109.1942 112.0841 108.1633 111.2875 109.6044 108.4334 107.142 110.876 110.1027 108.8274 110.6182 109.4267 106.8876 110.7876 110.5709 109.6474 109.3944 108.7026 107.6637 110.9506 110.8108 108.9485 109.1922 109.7028 107.1555 113.8671 111.2545 107.1305 109.2692 108.3875 106.6194 111.5099 110.9821 110.9003 107.7887 107.8268 107.6687 113.3588 110.7836 108.0332 109.1924 109.1812 106.0134 115.4354 108.2376 108.6863 109.0235 109.0059 106.0447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D79 D80 D81 D82 D83 D84 D85 D86 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 30 30 30 31 31 31 5 5 5 9 9 9 12 12 12 4 4 4 9 9 9 12 12 12 4 4 4 5 5 5 12 12 12 3 3 3 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 1 1 1 21 21 21 22 22 22 8 8 8 26 26 26 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 10 10 10 10 10 10 10 10 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 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 3 13 14 3 13 14 6 19 20 6 19 20 10 21 22 10 21 22 10 28 29 10 28 29 1 13 14 1 13 14 1 13 14 6 15 16 6 15 16 6 15 16 23 24 25 23 24 25 23 24 25 7 17 18 7 17 18 7 17 18 1 19 20 1 19 20 1 19 20 11 26 27 11 26 27 11 26 27 2 28 29 2 28 29 2 28 -59.4293 179.6275 62.1926 173.5672 52.624 -64.8109 58.8994 -62.5739 179.7727 -174.8513 63.6754 -53.978 -165.1793 70.8131 -45.3561 68.8596 -55.148 -171.3172 68.1168 -169.4209 -54.6718 -61.2328 61.2295 175.9786 56.1004 176.2076 -67.1442 -179.9801 -59.8729 56.7753 -60.8892 59.2181 175.8663 -53.1438 -175.8898 67.2625 -176.5435 60.7104 -56.1373 63.2512 -59.4949 -176.3426 58.9757 179.1639 -61.2052 -178.4094 -58.2212 61.4097 -58.8643 61.3239 -179.0452 53.9559 175.4124 -66.0252 176.4028 -62.1407 56.4217 -66.0936 55.3628 173.9253 -56.4283 65.9898 -176.8552 -178.5747 -56.1565 60.9984 64.1159 -173.4659 -56.311 59.1296 -64.0271 -179.7404 -175.7979 61.0454 -54.6679 -59.981 176.8623 61.149 179.7978 57.7553 -57.5836 -56.1741 -178.2166 66.4446 59.316 -62.7265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 136.1097 AuxInfo=1/0/N:9,6,10,5,11,7,8,4,3,2,1/rA:31NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s1s6;s1;s3;s8;s2s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.375418 0.000000 2.482808 6.615336 0.000000 1.470631 5.749835 1.538016 0.000000 2.923290 6.839472 1.532608 2.524337 0.000000 2.471706 5.670637 2.512382 2.900753 1.525039 0.000000 1.468975 4.682334 2.911137 2.425432 2.521674 1.528549 0.000000 1.462812 3.854239 3.782266 2.410012 4.292861 3.771013 2.408387 0.000000 3.828467 8.032186 1.527551 2.523092 2.516983 3.866033 4.307315 4.932945 0.000000 2.487218 2.477867 4.964534 3.783517 5.252828 4.332403 2.953138 1.527465 6.270095 0.000000 3.034658 1.457907 5.266838 4.342121 5.656291 4.668797 3.630499 2.571190 6.637282 1.531417 0.000000 2.738987 6.353381 1.098781 2.154853 2.149059 2.783761 3.310959 4.070704 2.137655 5.066389 5.039866 0.000000 2.107294 5.879878 2.151585 1.097497 3.462822 3.888986 3.373876 2.637518 2.746571 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15938 0.83083 0.83151 0.76344 0.92922 0.90866 1.18770 0.07096 0.02573 0.34074 1.15941 0.83098 0.85016 0.75480 0.94066 0.94097 1.17928 0.18977 0.13437 0.50756 1.17429 0.81413 0.72514 0.52882 0.86590 0.86328 0.90420 -0.02006 0.03031 0.14498 1.17431 0.81412 0.73287 0.62699 0.82785 0.89369 0.92745 0.05570 0.15713 0.19551 1.17426 0.81421 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2.0732 -1.6347 8.0568 -4.2670 -39.7782 -19.5552 -1.1386 2.5177 -6.3129 -2730.3628 -537.2769 -304.3477 -65.2928 -195.9712 -5.7876 -7.2622 -15.9885 -1.1911 -513.2050 -569.4169 -140.6880 -22.7805 0.1948 -15.4563 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 0 0 136.1097 AuxInfo=1/0/N:9,6,10,5,11,7,8,4,3,2,1/rA:31NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s1s6;s1;s3;s8;s2s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.466983 0.000000 2.513791 6.628170 0.000000 1.484350 5.781793 1.546045 0.000000 2.942611 6.968397 1.548630 2.527999 0.000000 2.492956 5.868653 2.547084 2.920211 1.544319 0.000000 1.483704 4.944010 2.950355 2.446825 2.540187 1.541897 0.000000 1.486549 3.926904 3.837234 2.457046 4.357412 3.835479 2.476280 0.000000 3.870601 8.016364 1.542625 2.544405 2.559985 3.924202 4.365315 4.998872 0.000000 2.540921 2.562489 5.027591 3.838927 5.367639 4.463286 3.116033 1.545196 6.337672 0.000000 3.085817 1.477771 5.252460 4.332789 5.729073 4.803778 3.815961 2.588768 6.597694 1.552857 0.000000 2.739752 6.240020 1.109574 2.152152 2.166873 2.791663 3.320002 4.074372 2.176312 5.044075 4.932638 0.000000 2.110376 5.787469 2.182819 1.107158 3.491091 3.921516 3.393891 2.626718 2.783767 3.991328 4.311429 2.473253 0.000000 2.163993 6.501723 2.181105 1.125434 2.813564 3.347400 2.747240 2.780259 2.747252 4.274561 5.074928 3.080534 1.796361 0.000000 3.940233 7.707171 2.191670 3.494585 1.107386 2.194459 3.506041 5.395526 2.817420 6.328357 6.531680 2.499762 4.340939 3.828950 0.000000 3.374169 7.611043 2.178027 2.814750 1.111227 2.182038 2.830026 4.605897 2.762537 5.735822 6.349247 3.082552 3.826830 2.638004 1.782153 0.000000 3.443674 6.472544 3.512224 3.915749 2.193832 1.107353 2.176613 4.643611 4.741909 5.129039 5.559184 3.816046 4.962990 4.152701 2.557892 2.498364 0.000000 2.764745 5.438827 2.836968 3.341517 2.181982 1.107327 2.167621 4.112161 4.271903 4.504874 4.478890 2.627555 4.159611 4.041732 2.507297 3.096143 1.787885 0.000000 2.156745 5.724107 3.374300 2.742584 2.830999 2.186794 1.124544 2.787361 4.555714 3.595612 4.611428 4.024439 3.738734 2.562096 3.847084 2.662078 2.485664 3.095014 0.000000 2.117840 4.260998 3.949271 3.398120 3.496630 2.178385 1.104400 2.673961 5.417690 2.718034 3.383087 4.132667 4.213705 3.749243 4.344734 3.837269 2.515215 2.474086 1.793589 0.000000 2.163282 4.743564 4.271642 2.828865 4.628297 4.189508 2.727534 1.122543 5.286770 2.189191 3.546258 4.750435 3.123281 2.688949 5.724566 4.608124 4.843001 4.708864 2.565016 2.979986 0.000000 2.099833 4.198556 3.995388 2.557041 4.858647 4.591854 3.401556 1.108487 4.942862 2.167250 2.818014 4.150211 2.237958 2.945961 5.856933 5.143589 5.509094 4.780627 3.725513 3.711377 1.789031 0.000000 4.188655 8.069067 2.203512 2.804587 3.529158 4.744102 4.990202 5.121646 1.106413 6.473239 6.630997 2.528362 2.587272 3.098418 3.825605 3.792489 5.660415 4.971411 5.240209 5.998742 5.480104 4.822873 0.000000 4.699237 8.710399 2.196493 3.512580 2.809007 4.258709 5.019425 5.946016 1.105937 7.200615 7.344408 2.536075 3.795644 3.771524 2.613531 3.094760 4.956484 4.493394 5.266948 6.036855 6.281497 5.941357 1.787427 0.000000 4.191410 8.553125 2.196614 2.813648 2.833734 4.237937 4.539243 5.185219 1.107471 6.621848 7.114528 3.104514 3.164504 2.549420 3.203702 2.579028 4.918844 4.822856 4.451963 5.639182 5.236324 5.183475 1.789101 1.786915 0.000000 2.853236 2.799106 5.317242 4.272123 5.335390 4.204551 2.861298 2.198512 6.714941 1.108945 2.184795 5.393008 4.669772 4.615864 6.267793 5.649002 4.655320 4.302537 3.270527 2.140148 2.542870 3.097721 7.015404 7.511942 6.943026 0.000000 3.469042 2.822495 5.930158 4.606959 6.343537 5.503816 4.082282 2.163824 7.136827 1.110152 2.185545 6.001022 4.617622 4.898276 7.342989 6.617011 6.135486 5.604993 4.372442 3.691171 2.459245 2.481975 7.184360 8.065270 7.343857 1.772406 0.000000 3.402920 2.106368 5.338102 4.366878 6.090131 5.400757 4.454505 2.812172 6.525165 2.182007 1.108145 4.959151 4.062922 5.150713 6.885683 6.725135 6.276922 5.068773 5.220317 4.237878 3.813155 2.587047 6.373136 7.307464 7.087484 3.095123 2.526496 0.000000 2.727224 2.109210 4.594087 3.960708 4.988304 4.036109 3.343291 2.809037 6.005963 2.178890 1.104237 4.145763 4.067181 4.838422 5.682432 5.735650 4.817629 3.542252 4.316326 2.974432 3.846238 3.145631 6.124537 6.637407 6.619837 2.549073 3.092456 1.767408 0.000000 4.701625 1.025253 6.857063 6.114527 6.972114 5.713359 4.868844 4.313959 8.322327 2.902243 2.113025 6.494770 6.291052 6.799841 7.665718 7.603618 6.160918 5.269276 5.641054 4.017368 5.043512 4.801289 8.500950 8.959168 8.835674 2.732392 3.275492 2.990872 2.427086 0.000000 5.089949 1.025656 7.358724 6.365069 7.759588 6.694937 5.629525 4.281223 8.694673 2.853706 2.114025 7.037330 6.288136 6.994268 8.560490 8.327317 7.293252 6.355300 6.289872 4.951714 4.968192 4.449132 8.686463 9.457410 9.171796 3.163853 2.699221 2.462172 2.997434 1.693835 0.000000 2.0425050 0.4904335 0.4568272 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= 148 148 148 148 148 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 27786 LenC2= 5390 LenP2D= 18332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.35D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -463.486979357981 -463.572416321751 -0.085436963770 -463.781866010660 -0.209449688909 -463.783219564833 -0.001353554173 -463.786209794267 -0.002990229434 -463.786244034214 -0.000034239947 -463.786251922123 -0.000007887908 -463.786488911884 -0.000236989761 -463.786489193584 -0.000000281700 -463.786489227612 -0.000000034028 -463.786489277120 -0.000000049508 -463.786489278258 -0.000000001138 -463.786489278296 -0.000000000038 -463.786489278313 -0.000000000017 -463.786489278 14 4.619767862295e+02 -2.420709188270e+03 8.232778931124e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942787. IVT= 87912 IEndB= 87912 NGot= 402653184 MDV= 338431798 LenX= 338431798 LenY= 338408857 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.59087426e-01 -6.27245857e-02 -9.19816044e-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 30 31 7 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 1 1 1 0.002992376 0.000479780 0.004012587 0.012688375 0.003757686 0.003163381 -0.006161659 -0.001828957 -0.004209381 -0.001842366 0.006061508 0.014386808 0.002093680 0.000862078 0.002754987 -0.002806997 0.002959646 -0.000456841 -0.004091893 0.010636801 0.012845626 0.009581591 -0.000779891 0.006943931 -0.000027929 -0.002453253 0.001732842 -0.000443054 -0.008760492 -0.003981283 -0.008682277 0.001675386 -0.000433585 0.005192066 0.000932735 0.005102191 0.003583522 -0.005473251 0.001981118 -0.007098715 -0.002100564 -0.014068636 -0.006024293 0.002445887 0.003731809 -0.003723688 -0.002160183 -0.007400425 0.000793372 0.006904915 -0.004009189 0.003556435 -0.000134953 0.005462985 -0.004043582 -0.001208047 -0.015278725 0.008907966 -0.002158062 -0.000547464 -0.003178888 -0.002257601 -0.015329778 -0.002430328 -0.006001039 0.003885837 -0.000705175 -0.007450737 0.002691232 -0.005481619 0.002858607 0.003162802 -0.002622996 -0.000811655 -0.006906249 -0.000453042 0.007940046 -0.001562971 0.005744282 -0.004733487 -0.003632885 -0.000866330 -0.005994689 0.003712153 -0.005943592 0.001119585 0.002705900 0.000333433 0.012899652 0.000422824 0.011161324 -0.007227454 -0.000881599 0.015329778 0.005805056 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -463.795181508557 -463.795245889561 -0.000064381004 -463.795246108168 -0.000000218607 -463.795278097773 -0.000031989605 -463.795278297786 -0.000000200012 -463.795278336238 -0.000000038452 -463.795278378483 -0.000000042245 -463.795278380595 -0.000000002112 -463.795278380625 -0.000000000030 -463.795278380624 0.000000000001 -463.795278381 10 4.612744134805e+02 -2.401199068957e+03 8.140499854450e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942787. IVT= 87912 IEndB= 87912 NGot= 402653184 MDV= 338431798 LenX= 338431798 LenY= 338408857 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= 11325 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 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 -13.978808 -13.960248 -9.911797 -9.909088 -9.907391 -9.903400 -9.892630 -9.885394 -9.884201 -9.883731 -9.878126 -0.833060 -0.784679 -0.724964 -0.684169 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-0.32290 -0.13490 0.16223 -0.15910 0.05176 0.09615 -0.29415 -0.02098 0.09720 -0.05670 -0.09755 0.16328 0.11391 0.15621 -0.09871 -0.00241 -0.09475 0.10882 0.03868 -0.04835 -0.46693 -0.01589 0.32615 -0.01168 -0.02194 -0.00229 -0.01245 -0.00613 -0.00267 0.03399 0.00185 -0.00944 -0.05545 0.01175 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 H 1S 2S 31 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15941 0.83085 0.82966 0.77091 0.92300 0.90632 1.17800 0.08682 0.04530 0.34768 1.15931 0.83120 0.83537 0.74211 0.91426 0.93661 1.22319 0.17653 0.14422 0.58550 1.17433 0.81414 0.72449 0.54087 0.86229 0.85634 0.89536 -0.01870 0.02855 0.14395 1.17436 0.81415 0.73131 0.63757 0.82658 0.88166 0.91375 0.06821 0.15228 0.18914 1.17431 0.81423 0.72395 0.61853 0.87737 0.87011 0.90549 0.14008 0.10892 0.19104 1.17429 0.81421 0.72336 0.62708 0.86320 0.88988 0.90672 0.07702 0.15878 0.17589 1.17434 0.81421 0.73091 0.62555 0.92374 0.82003 0.88371 0.14983 0.07142 0.16408 1.17436 0.81419 0.73216 0.62121 0.83578 0.88372 0.90166 0.04288 0.14040 0.18127 1.17426 0.81431 0.72347 0.71200 0.88355 0.90373 0.91599 0.17321 0.20836 0.23308 1.17434 0.81415 0.72673 0.61856 0.86637 0.90443 0.87791 0.14478 0.18481 0.10803 1.17435 0.81433 0.73137 0.60621 0.81422 0.92496 0.87932 0.09482 0.24028 0.10484 0.51497 0.27008 0.51739 0.27411 0.50921 0.33053 0.51542 0.27406 0.51230 0.30285 0.51371 0.29649 0.51219 0.28147 0.50999 0.32089 0.51940 0.27193 0.51144 0.30756 0.51558 0.28703 0.51088 0.27695 0.51076 0.27289 0.51012 0.28298 0.51481 0.28971 0.51265 0.29610 0.51555 0.28788 0.51345 0.24895 0.50405 0.23633 0.50438 0.23941 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 30 31 N 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 H H H -0.077959 -0.548293 -0.021623 -0.389008 -0.424040 -0.410435 -0.357815 -0.327615 -0.741954 -0.420102 -0.384715 0.214950 0.208498 0.160254 0.210522 0.184853 0.189802 0.206343 0.169124 0.208669 0.180998 0.197389 0.212171 0.216346 0.206906 0.195478 0.191248 0.196574 0.237598 0.259622 0.256214 0.00000 -1.92000226e-01 2.85814565e-02 -7.73417378e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4880 0.0726 -1.9658 2.0268 -69.9453 -67.2730 -75.2517 -0.1509 -7.7856 -0.4629 0.8781 3.5503 -4.4284 -0.1509 -7.7856 -0.4629 17.3672 1.6665 -1.2820 10.9556 2.9847 -29.5670 -21.0415 -0.2606 4.6661 -1.5380 -2596.0962 -548.1038 -363.0679 -5.1744 -144.4584 15.9221 5.5827 -32.5521 12.1298 -509.1779 -592.8299 -149.3635 3.9604 5.2415 -3.2174 0 -463.7952784 6.298E-9 2.707E-5 0.6528197,2.6395765,-3.2923962,-0.1121536,-5.7884319,-0.3441314 C01 [X(C9H20N2)] -0.1920002 0.0285815 -0.7734174 @ 0.000051635 0.000036131 0.000020876 0.000079979 -0.000028951 0.000121170 0.000047016 0.000036211 -0.000042387 -0.000061102 -0.000041397 0.000040138 -0.000009236 -0.000019455 -0.000013868 -0.000000785 -0.000015264 0.000022337 -0.000000723 0.000022128 0.000017517 0.000019471 -0.000014062 0.000016425 -0.000035575 -0.000023141 -0.000003340 0.000009257 -0.000013221 -0.000038486 -0.000090331 -0.000043222 -0.000018689 -0.000003290 0.000003089 0.000007348 0.000005657 0.000005536 -0.000009339 0.000000561 0.000003001 -0.000022236 0.000007570 0.000014285 0.000008527 0.000011205 0.000016874 0.000019667 0.000019608 0.000002751 -0.000016498 -0.000006884 -0.000006289 -0.000001858 -0.000005142 0.000001382 -0.000020540 0.000018119 -0.000002449 0.000008180 -0.000006916 -0.000001645 -0.000024009 -0.000016857 0.000011691 0.000001649 0.000002781 0.000006050 -0.000004525 0.000004296 0.000006362 -0.000000110 0.000007572 0.000015927 -0.000004760 -0.000005247 0.000003441 0.000017176 -0.000029189 -0.000004459 -0.000003061 0.000003556 0.000000976 0.000017423 -0.000001275 0.000012885 -0.000022991 -0.000016142 0.000016653 -0.000003054 0.000000409 -0.000001820 -0.000068682 136.1097 AuxInfo=1/0/N:9,6,10,5,11,7,8,4,3,2,1/rA:31NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s1s6;s1;s3;s8;s2s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000033069 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1097 0 1 AuxInfo=1/0/N:9,6,10,5,11,7,8,4,3,2,1/rA:31NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s1s6;s1;s3;s8;s2s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4080.inp" -scrdir="/scratch/" chk=000033069-Freq.chk nprocshared=4 mem=3GB #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 000033069 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 14 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 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 2 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 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 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| 0.000301 0.000088 0.114581 0.031061 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.106849e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 662.0793823883 150 344 150 44 44 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 31 31 31 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 0 0 136.1097 AuxInfo=1/0/N:9,6,10,5,11,7,8,4,3,2,1/rA:31NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s1s6;s1;s3;s8;s2s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.466983 0.000000 2.513791 6.628170 0.000000 1.484350 5.781793 1.546045 0.000000 2.942611 6.968396 1.548631 2.528000 0.000000 2.492957 5.868653 2.547085 2.920212 1.544319 0.000000 1.483704 4.944009 2.950355 2.446826 2.540187 1.541898 0.000000 1.486549 3.926904 3.837234 2.457046 4.357411 3.835480 2.476280 0.000000 3.870601 8.016364 1.542625 2.544405 2.559986 3.924202 4.365315 4.998872 0.000000 2.540921 2.562489 5.027591 3.838928 5.367639 4.463287 3.116033 1.545197 6.337672 0.000000 3.085818 1.477771 5.252460 4.332789 5.729073 4.803779 3.815961 2.588768 6.597693 1.552858 0.000000 2.739752 6.240020 1.109573 2.152152 2.166873 2.791662 3.320001 4.074371 2.176312 5.044075 4.932638 0.000000 2.110376 5.787469 2.182819 1.107159 3.491091 3.921516 3.393891 2.626717 2.783768 3.991328 4.311429 2.473254 0.000000 2.163992 6.501723 2.181104 1.125433 2.813563 3.347400 2.747240 2.780259 2.747251 4.274562 5.074928 3.080533 1.796362 0.000000 3.940233 7.707170 2.191670 3.494585 1.107386 2.194459 3.506041 5.395525 2.817420 6.328357 6.531679 2.499761 4.340939 3.828949 0.000000 3.374168 7.611043 2.178027 2.814750 1.111227 2.182037 2.830026 4.605897 2.762537 5.735822 6.349247 3.082551 3.826831 2.638003 1.782153 0.000000 3.443674 6.472545 3.512224 3.915750 2.193831 1.107352 2.176614 4.643611 4.741908 5.129039 5.559185 3.816045 4.962990 4.152701 2.557891 2.498364 0.000000 2.764746 5.438827 2.836968 3.341517 2.181982 1.107327 2.167621 4.112161 4.271903 4.504874 4.478890 2.627554 4.159611 4.041732 2.507296 3.096143 1.787885 0.000000 2.156745 5.724107 3.374300 2.742584 2.830998 2.186793 1.124544 2.787361 4.555714 3.595612 4.611428 4.024438 3.738734 2.562097 3.847083 2.662078 2.485663 3.095014 0.000000 2.117840 4.260998 3.949272 3.398120 3.496630 2.178386 1.104400 2.673961 5.417691 2.718034 3.383087 4.132667 4.213706 3.749242 4.344734 3.837268 2.515216 2.474086 1.793588 0.000000 2.163281 4.743564 4.271642 2.828865 4.628297 4.189509 2.727534 1.122543 5.286770 2.189191 3.546258 4.750435 3.123281 2.688949 5.724566 4.608124 4.843002 4.708864 2.565017 2.979986 0.000000 2.099833 4.198555 3.995388 2.557041 4.858647 4.591855 3.401556 1.108487 4.942863 2.167249 2.818014 4.150211 2.237958 2.945962 5.856933 5.143588 5.509094 4.780627 3.725513 3.711377 1.789031 0.000000 4.188655 8.069067 2.203512 2.804587 3.529158 4.744102 4.990203 5.121646 1.106413 6.473239 6.630997 2.528362 2.587272 3.098418 3.825605 3.792489 5.660414 4.971411 5.240209 5.998742 5.480104 4.822874 0.000000 4.699237 8.710398 2.196492 3.512580 2.809007 4.258709 5.019425 5.946015 1.105937 7.200615 7.344407 2.536075 3.795644 3.771523 2.613531 3.094760 4.956483 4.493393 5.266947 6.036855 6.281497 5.941357 1.787427 0.000000 4.191409 8.553124 2.196613 2.813648 2.833734 4.237937 4.539243 5.185218 1.107470 6.621848 7.114528 3.104513 3.164504 2.549419 3.203701 2.579028 4.918843 4.822855 4.451963 5.639182 5.236323 5.183475 1.789100 1.786914 0.000000 2.853235 2.799106 5.317242 4.272123 5.335390 4.204551 2.861298 2.198512 6.714940 1.108945 2.184796 5.393007 4.669772 4.615864 6.267792 5.649001 4.655320 4.302537 3.270526 2.140147 2.542870 3.097721 7.015404 7.511941 6.943026 0.000000 3.469041 2.822495 5.930158 4.606959 6.343537 5.503816 4.082282 2.163824 7.136826 1.110152 2.185546 6.001022 4.617622 4.898276 7.342988 6.617010 6.135486 5.604993 4.372442 3.691171 2.459244 2.481974 7.184360 8.065269 7.343856 1.772407 0.000000 3.402920 2.106368 5.338102 4.366878 6.090131 5.400758 4.454505 2.812172 6.525165 2.182007 1.108145 4.959151 4.062921 5.150713 6.885682 6.725134 6.276922 5.068773 5.220318 4.237878 3.813156 2.587047 6.373136 7.307463 7.087483 3.095124 2.526497 0.000000 2.727225 2.109210 4.594087 3.960708 4.988304 4.036109 3.343291 2.809037 6.005964 2.178890 1.104237 4.145763 4.067181 4.838422 5.682432 5.735649 4.817629 3.542252 4.316326 2.974432 3.846239 3.145631 6.124538 6.637407 6.619836 2.549072 3.092456 1.767409 0.000000 4.701625 1.025253 6.857063 6.114527 6.972114 5.713359 4.868844 4.313959 8.322327 2.902243 2.113026 6.494771 6.291052 6.799841 7.665718 7.603618 6.160919 5.269277 5.641054 4.017368 5.043513 4.801288 8.500950 8.959168 8.835674 2.732393 3.275493 2.990872 2.427086 0.000000 5.089949 1.025655 7.358725 6.365069 7.759587 6.694938 5.629524 4.281224 8.694673 2.853706 2.114025 7.037330 6.288136 6.994269 8.560489 8.327317 7.293252 6.355300 6.289872 4.951714 4.968193 4.449132 8.686463 9.457410 9.171796 3.163853 2.699221 2.462173 2.997433 1.693834 0.000000 C9H20N2 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 0 0 136.1097 AuxInfo=1/0/N:9,6,10,5,11,7,8,4,3,2,1/rA:31NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s1s6;s1;s3;s8;s2s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0425044 0.4904335 0.4568272 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= 27786 LenC2= 5390 LenP2D= 18332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.35D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -463.515264057513 -463.593617379970 -0.078353322456 -463.791185653086 -0.197568273116 -463.791874400788 -0.000688747702 -463.795116407730 -0.003242006942 -463.795152435471 -0.000036027742 -463.795160733288 -0.000008297817 -463.795299256950 -0.000138523661 -463.795299551130 -0.000000294181 -463.795299592734 -0.000000041603 -463.795299642269 -0.000000049535 -463.795299643292 -0.000000001023 -463.795299643350 -0.000000000058 -463.795299643359 -0.000000000009 -463.795299643 14 4.612743706907e+02 -2.401199053176e+03 8.140500004535e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943043. IVT= 88168 IEndB= 88168 NGot= 402653184 MDV= 338431542 LenX= 338431542 LenY= 338408601 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= 11325 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65863827. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 4.86D-15 1.04D-09 XBig12= 9.60D+01 1.56D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 4.86D-15 1.04D-09 XBig12= 4.44D+00 2.42D-01. 93 vectors produced by pass 2 Test12= 4.86D-15 1.04D-09 XBig12= 8.99D-03 7.98D-03. 93 vectors produced by pass 3 Test12= 4.86D-15 1.04D-09 XBig12= 1.12D-06 1.11D-04. 35 vectors produced by pass 4 Test12= 4.86D-15 1.04D-09 XBig12= 3.80D-11 5.89D-07. 3 vectors produced by pass 5 Test12= 4.86D-15 1.04D-09 XBig12= 1.44D-15 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 410 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.866 -1.272 105.749 -2.846 -0.955 94.351 173.703 0.210 169.346 -0.198 -1.118 159.886 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1184.600S Tue May 2 23:05:16 2017 -13.97881 -13.96024 -9.91179 -9.90909 -9.90739 -9.90340 -9.89263 -9.88540 -9.88420 -9.88373 -9.87813 -0.83306 -0.78468 -0.72497 -0.68417 -0.67137 -0.60893 -0.59258 -0.55179 -0.53773 -0.50175 -0.48375 -0.44257 -0.42686 -0.40927 -0.40242 -0.38934 -0.38016 -0.36866 -0.36147 -0.35059 -0.33757 -0.32929 -0.32113 -0.32075 -0.31037 -0.29256 -0.28805 -0.28069 -0.27133 -0.26083 -0.25906 -0.16654 -0.15292 0.06885 0.08458 0.09055 0.09469 0.10436 0.11893 0.12429 0.12785 0.13044 0.13893 0.14314 0.14856 0.15133 0.16284 0.16770 0.17409 0.17889 0.18492 0.19095 0.19396 0.19553 0.19839 0.20744 0.21273 0.22388 0.23114 0.23540 0.24364 0.25276 0.25617 0.26298 0.27720 0.28673 0.29890 0.31378 0.31684 0.32922 0.33767 0.34737 0.35917 0.37061 0.37597 0.38891 0.39348 0.40079 0.41495 0.42982 0.43881 0.46253 0.47419 0.48677 0.49828 0.51375 0.52494 0.53172 0.54257 0.57861 0.60125 0.63756 0.67444 0.71303 0.75690 0.83595 0.85465 0.87343 0.89369 0.90981 0.92181 0.95725 0.96486 0.97212 0.98061 0.99219 1.01388 1.02695 1.05193 1.06546 1.07551 1.09401 1.10319 1.11915 1.14063 1.15610 1.16925 1.19570 1.20938 1.22162 1.23380 1.25011 1.29016 1.32939 1.42857 1.48099 1.48442 1.59400 22.47626 22.53721 22.58172 22.60476 22.63808 22.64808 22.67401 22.68694 22.69304 31.47958 31.56429 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 30 31 N 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 H H H -0.077944 -0.548309 -0.021441 -0.389277 -0.424176 -0.410501 -0.357613 -0.327656 -0.741968 -0.419967 -0.384655 0.214925 0.208536 0.160288 0.210534 0.184889 0.189822 0.206365 0.169093 0.208610 0.181018 0.197395 0.212170 0.216366 0.206911 0.195423 0.191223 0.196537 0.237575 0.259615 0.256211 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C C C C C -0.077944 -0.032482 0.193484 -0.020453 -0.028754 -0.014314 0.020090 0.050757 -0.106521 -0.033321 0.049457 0.00000 1.91632993e-01 1.09385599e-01 7.66258199e-01 1.29866248e+02 -1.27227469e+00 1.05748847e+02 -2.84553106e+00 -9.55386765e-01 9.43513150e+01 -18.5188 -6.7182 -0.0004 -0.0004 -0.0003 10.7062 36.5817 54.4077 79.2101 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 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|A|A|A|A|A|A 28.0647 54.3269 79.1427 137.4533 161.0854 201.5645 206.2409 250.9349 267.6453 282.5763 293.1383 343.0947 367.5637 417.2769 428.5486 438.9982 522.3831 566.4741 605.1009 737.6630 770.5698 811.7894 846.0574 862.7240 889.8280 902.2052 919.3486 966.0537 971.7421 993.7913 1015.2043 1048.4983 1066.0158 1086.6827 1094.1496 1105.6736 1124.6806 1142.2512 1156.8645 1160.8138 1206.0539 1220.9802 1255.4387 1270.2618 1273.2545 1282.1783 1295.8324 1309.8537 1318.5599 1325.1416 1339.8378 1345.5075 1349.8180 1355.7388 1365.5198 1382.4863 1393.7498 1455.3845 1456.9084 1458.6641 1464.3301 1468.2579 1475.0244 1475.9327 1477.3889 1480.2972 1642.8159 2800.2641 2811.2232 2832.8152 2955.3465 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