Gaussian 09 GINC-KIMIK2105 CBGUSER 000005413 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 110.09230000000001 1 1 AuxInfo=1/0/N:6,7,8,9,2,3,4,5,1/E:(1,2,3,4)(5,6,7,8)/CRV:9.4/rA:29N4CCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32416.inp" -scrdir="/scratch/" chk=000005413.chk nprocshared=8 mem=21GB #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 000005413 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 14 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 4 5 6 10 11 7 12 13 8 14 15 9 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.522 1.5219 1.5219 1.5219 1.5131 1.0936 1.0926 1.5131 1.0936 1.0926 1.5131 1.0926 1.0936 1.5131 1.0926 1.0935 1.0979 1.0918 1.092 1.0979 1.0917 1.092 1.0979 1.0921 1.0917 1.0979 1.092 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 4 1 1 1 6 6 10 1 1 1 7 7 12 1 1 1 8 8 14 1 1 1 9 9 16 2 2 2 18 18 19 3 3 3 21 21 22 4 4 4 24 24 25 5 5 5 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 4 5 4 5 5 6 10 11 10 11 11 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 109.4758 109.4623 109.4765 109.47 109.4649 109.4778 109.2273 108.7211 110.7781 106.4807 113.5978 107.8382 109.2222 108.7278 110.7849 106.4733 113.5987 107.8362 109.2268 110.7893 108.7312 113.5935 106.4734 107.8288 109.2272 110.7831 108.7229 113.5975 106.4728 107.8394 107.6171 114.4125 114.4281 104.9397 104.7348 109.7687 107.618 114.4185 114.4314 104.942 104.7235 109.7658 107.6246 114.428 114.411 104.7272 104.9397 109.7699 107.6194 114.4248 114.4145 104.7387 104.9409 109.7635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 10 10 10 11 11 11 1 1 1 12 12 12 13 13 13 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 10 11 6 10 11 6 10 11 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 18 19 20 18 19 20 18 19 20 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 59.9911 175.8038 -65.8676 -60.0048 55.8079 174.1365 179.9893 -64.198 54.1306 60.005 175.8099 -65.8559 179.9962 -64.1989 54.1353 -60.0003 55.8046 174.1388 -179.996 -54.1353 64.1946 60.0046 -174.1347 -55.8048 -59.9909 65.8697 -175.8004 59.9939 -174.1444 -55.8104 179.9989 -54.1395 64.1946 -60.0024 65.8592 -175.8067 -179.5932 -63.4143 64.4729 63.1699 179.3488 -52.7639 -55.3748 60.8042 -171.3086 -179.5929 -63.407 64.4848 63.169 179.3549 -52.7533 -55.3688 60.817 -171.2911 179.6032 -64.4675 63.4201 55.3736 171.3029 -60.8095 -63.1523 52.777 -179.3354 179.5955 -64.4662 63.4125 55.3709 171.3092 -60.8121 -63.1699 52.7683 -179.353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 174 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= 4465 NPrTT= 21570 LenC2= 4416 LenP2D= 15652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.04D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00230 0.00268 0.00592 0.00593 0.00593 0.00864 0.03366 0.03366 0.03367 0.03980 0.04696 0.04696 0.04801 0.04816 0.04816 0.04817 0.04847 0.05143 0.05202 0.05202 0.05202 0.05987 0.05987 0.05987 0.06009 0.08655 0.08807 0.08807 0.08807 0.12086 0.12513 0.12514 0.12514 0.14664 0.15466 0.15648 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16162 0.16626 0.22020 0.22020 0.22021 0.26334 0.30177 0.30183 0.30185 0.31039 0.31042 0.31045 0.31432 0.33404 0.33911 0.33914 0.33918 0.34314 0.34398 0.34401 0.34404 0.34510 0.34513 0.34515 0.34572 0.34577 0.34579 0.34585 0.34611 0.34613 0.34620 0.34777 0.35227 0.41010 RFO step: Lambda=-1.68693473D-07. 1 2 3 0.00183954 0.00000269 0.00000000 0.00000256 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.93626 2.93626 2.93626 2.93625 2.89813 2.08280 2.08352 2.89813 2.08280 2.08352 2.89813 2.08352 2.08280 2.89813 2.08352 2.08280 2.08704 2.08334 2.08296 2.08704 2.08334 2.08296 2.08704 2.08296 2.08334 2.08704 2.08296 2.08334 1.93670 1.89769 1.89770 1.89769 1.89770 1.93668 2.01865 1.84796 1.85151 1.92397 1.93298 1.88193 2.01867 1.84796 1.85151 1.92396 1.93298 1.88192 2.01865 1.85151 1.84796 1.93298 1.92397 1.88193 2.01865 1.85151 1.84796 1.93298 1.92397 1.88193 1.87537 1.97633 1.97694 1.86446 1.86119 1.90237 1.87536 1.97635 1.97694 1.86445 1.86118 1.90236 1.87536 1.97694 1.97634 1.86119 1.86445 1.90237 1.87536 1.97694 1.97634 1.86119 1.86445 1.90237 0.95421 3.09025 -1.19609 -1.13213 1.00391 3.00075 3.04057 -1.10658 0.89026 0.95431 3.09034 -1.19600 3.04066 -1.10650 0.89034 -1.13205 1.00399 3.00082 -3.04062 -0.89031 1.10653 1.13206 -3.00081 -1.00397 -0.95427 1.19603 -3.09031 1.13206 -3.00081 -1.00397 -3.04060 -0.89030 1.10655 -0.95427 1.19604 -3.09031 -3.13434 -1.07972 1.09791 1.05372 3.10834 -0.99722 -1.02754 1.02708 -3.07847 -3.13428 -1.07967 1.09797 1.05378 3.10839 -0.99715 -1.02747 1.02715 -3.07840 3.13434 -1.09791 1.07972 1.02754 3.07847 -1.02708 -1.05372 0.99721 -3.10834 3.13430 -1.09795 1.07968 1.02749 3.07843 -1.02712 -1.05377 0.99717 -3.10838 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00001 0.00003 0.00004 0.00001 0.00003 0.00004 0.00003 0.00001 0.00004 0.00003 0.00001 -0.00003 0.00002 0.00002 0.00002 0.00002 -0.00003 0.00003 0.00002 -0.00002 -0.00004 -0.00001 0.00001 0.00003 0.00002 -0.00001 -0.00004 -0.00001 0.00001 0.00004 -0.00002 0.00001 -0.00001 -0.00004 0.00001 0.00004 -0.00002 0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00010 -0.00010 -0.00010 -0.00010 0.00001 0.00001 -0.00010 0.00001 0.00001 -0.00010 0.00001 -0.00010 0.00001 0.00001 -0.00010 0.00001 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 -0.00032 0.00016 0.00016 0.00016 0.00016 -0.00034 -0.00038 0.00001 -0.00007 0.00015 0.00010 0.00022 -0.00037 0.00000 -0.00007 0.00015 0.00010 0.00022 -0.00038 -0.00007 0.00000 0.00010 0.00015 0.00022 -0.00038 -0.00007 0.00001 0.00010 0.00015 0.00022 0.00019 -0.00003 0.00010 -0.00010 -0.00024 0.00006 0.00019 -0.00003 0.00010 -0.00010 -0.00024 0.00006 0.00019 0.00010 -0.00003 -0.00024 -0.00010 0.00006 0.00019 0.00010 -0.00003 -0.00024 -0.00010 0.00006 0.00035 0.00030 0.00052 0.00025 0.00020 0.00042 0.00046 0.00041 0.00063 0.00035 0.00030 0.00052 0.00046 0.00041 0.00063 0.00024 0.00019 0.00041 -0.00046 -0.00063 -0.00041 -0.00026 -0.00043 -0.00021 -0.00036 -0.00053 -0.00031 -0.00025 -0.00042 -0.00020 -0.00044 -0.00061 -0.00039 -0.00034 -0.00052 -0.00029 -0.00274 -0.00276 -0.00263 -0.00260 -0.00261 -0.00248 -0.00302 -0.00304 -0.00291 -0.00275 -0.00277 -0.00264 -0.00261 -0.00263 -0.00249 -0.00304 -0.00305 -0.00292 0.00273 0.00262 0.00275 0.00302 0.00291 0.00304 0.00258 0.00247 0.00260 0.00274 0.00263 0.00276 0.00303 0.00292 0.00305 0.00260 0.00249 0.00262 0.00005 0.00005 0.00007 0.00007 -0.00011 -0.00004 0.00010 -0.00011 -0.00004 0.00010 -0.00010 0.00010 -0.00004 -0.00010 0.00010 -0.00004 0.00008 0.00003 0.00010 0.00008 0.00003 0.00010 0.00008 0.00010 0.00002 0.00008 0.00010 0.00002 -0.00035 0.00016 0.00015 0.00017 0.00015 -0.00029 0.00031 0.00036 -0.00008 -0.00035 -0.00025 0.00003 0.00029 0.00036 -0.00007 -0.00036 -0.00024 0.00004 0.00034 -0.00008 0.00036 -0.00025 -0.00037 0.00002 0.00033 -0.00007 0.00035 -0.00025 -0.00037 0.00002 -0.00026 0.00014 0.00000 0.00004 0.00002 0.00005 -0.00026 0.00014 -0.00001 0.00005 0.00002 0.00005 -0.00026 0.00000 0.00015 0.00002 0.00004 0.00005 -0.00026 0.00000 0.00014 0.00002 0.00004 0.00005 0.00017 0.00019 0.00035 0.00007 0.00009 0.00025 0.00024 0.00025 0.00042 0.00014 0.00015 0.00032 0.00023 0.00024 0.00041 0.00007 0.00008 0.00025 -0.00022 -0.00038 -0.00023 0.00001 -0.00015 0.00000 -0.00010 -0.00027 -0.00012 -0.00003 -0.00019 -0.00004 -0.00028 -0.00043 -0.00028 -0.00015 -0.00031 -0.00016 -0.00108 -0.00112 -0.00094 -0.00151 -0.00154 -0.00136 -0.00116 -0.00120 -0.00102 -0.00110 -0.00113 -0.00096 -0.00152 -0.00155 -0.00137 -0.00118 -0.00121 -0.00103 0.00109 0.00094 0.00112 0.00114 0.00099 0.00118 0.00151 0.00136 0.00155 0.00112 0.00097 0.00116 0.00117 0.00102 0.00121 0.00154 0.00139 0.00157 -0.00004 -0.00005 -0.00003 -0.00003 -0.00010 -0.00003 0.00000 -0.00010 -0.00003 0.00000 -0.00010 0.00000 -0.00003 -0.00010 0.00000 -0.00003 0.00011 0.00003 0.00007 0.00011 0.00003 0.00007 0.00011 0.00007 0.00003 0.00011 0.00007 0.00003 -0.00068 0.00032 0.00032 0.00033 0.00031 -0.00063 -0.00007 0.00037 -0.00015 -0.00021 -0.00015 0.00025 -0.00008 0.00037 -0.00014 -0.00021 -0.00014 0.00026 -0.00005 -0.00015 0.00036 -0.00015 -0.00022 0.00024 -0.00005 -0.00014 0.00036 -0.00015 -0.00022 0.00024 -0.00007 0.00011 0.00010 -0.00006 -0.00022 0.00010 -0.00007 0.00011 0.00009 -0.00006 -0.00022 0.00010 -0.00006 0.00010 0.00011 -0.00022 -0.00006 0.00011 -0.00007 0.00010 0.00011 -0.00022 -0.00006 0.00011 0.00052 0.00049 0.00087 0.00032 0.00028 0.00067 0.00070 0.00066 0.00105 0.00049 0.00045 0.00084 0.00069 0.00065 0.00104 0.00031 0.00027 0.00066 -0.00068 -0.00101 -0.00064 -0.00025 -0.00059 -0.00021 -0.00046 -0.00080 -0.00043 -0.00027 -0.00060 -0.00023 -0.00072 -0.00105 -0.00067 -0.00049 -0.00082 -0.00045 -0.00383 -0.00388 -0.00357 -0.00410 -0.00416 -0.00384 -0.00419 -0.00424 -0.00393 -0.00385 -0.00390 -0.00360 -0.00412 -0.00417 -0.00386 -0.00421 -0.00426 -0.00396 0.00382 0.00356 0.00387 0.00416 0.00390 0.00422 0.00410 0.00383 0.00415 0.00386 0.00360 0.00392 0.00420 0.00394 0.00426 0.00413 0.00387 0.00419 2.93622 2.93621 2.93623 2.93622 2.89803 2.08277 2.08352 2.89803 2.08277 2.08352 2.89804 2.08352 2.08277 2.89803 2.08352 2.08277 2.08715 2.08337 2.08303 2.08715 2.08337 2.08303 2.08715 2.08303 2.08337 2.08715 2.08303 2.08337 1.93602 1.89802 1.89802 1.89802 1.89801 1.93605 2.01858 1.84833 1.85137 1.92376 1.93283 1.88218 2.01859 1.84833 1.85137 1.92375 1.93284 1.88218 2.01860 1.85137 1.84833 1.93283 1.92375 1.88217 2.01860 1.85137 1.84832 1.93284 1.92375 1.88217 1.87530 1.97644 1.97704 1.86440 1.86097 1.90247 1.87529 1.97646 1.97703 1.86439 1.86097 1.90247 1.87530 1.97704 1.97645 1.86096 1.86439 1.90247 1.87530 1.97703 1.97645 1.86096 1.86439 1.90247 0.95473 3.09073 -1.19522 -1.13181 1.00420 3.00142 3.04127 -1.10592 0.89131 0.95481 3.09079 -1.19517 3.04134 -1.10585 0.89137 -1.13173 1.00425 3.00148 -3.04129 -0.89132 1.10589 1.13182 -3.00140 -1.00418 -0.95473 1.19523 -3.09073 1.13179 -3.00142 -1.00420 -3.04132 -0.89134 1.10587 -0.95477 1.19521 -3.09076 -3.13817 -1.08360 1.09434 1.04962 3.10418 -1.00106 -1.03172 1.02284 -3.08240 -3.13814 -1.08357 1.09438 1.04966 3.10422 -1.00101 -1.03168 1.02288 -3.08235 3.13816 -1.09436 1.08359 1.03170 3.08237 -1.02286 -1.04963 1.00105 -3.10419 3.13816 -1.09435 1.08360 1.03170 3.08237 -1.02286 -1.04963 1.00104 -3.10419 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000016 0.005281 0.001840 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.740307e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 4 5 6 10 11 7 12 13 8 14 15 9 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.5538 1.5538 1.5538 1.5538 1.5336 1.1022 1.1026 1.5336 1.1022 1.1026 1.5336 1.1026 1.1022 1.5336 1.1026 1.1022 1.1044 1.1025 1.1023 1.1044 1.1025 1.1023 1.1044 1.1023 1.1025 1.1044 1.1023 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 4 1 1 1 6 6 10 1 1 1 7 7 12 1 1 1 8 8 14 1 1 1 9 9 16 2 2 2 18 18 19 3 3 3 21 21 22 4 4 4 24 24 25 5 5 5 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 4 5 4 5 5 6 10 11 10 11 11 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 110.9647 108.7298 108.7303 108.7295 108.7302 110.9636 115.6602 105.8803 106.084 110.2354 110.7516 107.8264 115.6612 105.8802 106.0838 110.2348 110.7517 107.8262 115.6601 106.0839 105.8804 110.7516 110.2354 107.8265 115.6602 106.0838 105.8805 110.7517 110.2352 107.8265 107.4505 113.2354 113.2703 106.8255 106.6381 108.9977 107.4503 113.2365 113.2702 106.8249 106.638 108.9975 107.4504 113.2703 113.2357 106.6381 106.8254 108.9976 107.4503 113.2701 113.236 106.6382 106.8253 108.9976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 10 10 10 11 11 11 1 1 1 12 12 12 13 13 13 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 10 11 6 10 11 6 10 11 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 18 19 20 18 19 20 18 19 20 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 54.6724 177.0582 -68.5312 -64.866 57.5198 171.9304 174.2119 -63.4022 51.0084 54.6782 177.0637 -68.526 174.2167 -63.3978 51.0125 -64.8614 57.5241 171.9344 -174.2145 -51.0111 63.3997 64.8625 -171.934 -57.5233 -54.6759 68.5276 -177.0617 64.8625 -171.9339 -57.5231 -174.2138 -51.0102 63.4006 -54.6758 68.5278 -177.0614 -179.5845 -61.8636 62.9055 60.3737 178.0946 -57.1363 -58.8735 58.8474 -176.3835 -179.5811 -61.8604 62.9092 60.3771 178.0978 -57.1326 -58.8696 58.8511 -176.3793 179.5843 -62.9058 61.8634 58.8735 176.3834 -58.8474 -60.374 57.136 -178.0949 179.5819 -62.9081 61.8611 58.8711 176.381 -58.8498 -60.3763 57.1336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 110.09230000000001 AuxInfo=1/0/N:6,7,8,9,2,3,4,5,1/E:(1,2,3,4)(5,6,7,8)/CRV:9.4/rA:29N4CCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.521999 0.000000 1.521906 2.485408 0.000000 1.521880 2.485180 2.485223 0.000000 1.521928 2.485436 2.485183 2.485361 0.000000 2.474422 1.513106 2.904948 2.904817 3.819595 0.000000 2.474237 2.904945 1.513068 3.819340 2.904643 3.499260 0.000000 2.474332 3.819453 2.904876 1.513123 2.904894 4.285690 4.285647 0.000000 2.474321 2.904950 3.819364 2.905005 1.513054 4.285857 4.285406 3.499252 0.000000 2.140294 1.093588 3.429585 2.669472 2.739398 2.103397 3.913713 4.075225 2.542406 0.000000 2.165658 1.092590 2.783108 3.443702 2.688251 2.192451 2.591450 4.629414 3.208648 1.766839 0.000000 2.140328 3.429698 1.093627 2.739292 2.669559 3.913800 2.103296 2.542355 4.075276 4.254097 3.747932 0.000000 2.165692 2.783104 1.092630 2.688170 3.443800 2.591410 2.192459 3.208772 4.629442 3.747850 3.228815 1.766880 0.000000 2.165725 2.688133 3.443851 1.092630 2.783254 3.208702 4.629402 2.192446 2.591714 2.407162 3.680677 3.757853 3.680777 0.000000 2.140320 2.739197 2.669664 1.093588 3.429625 2.542254 4.075329 2.103318 3.913845 3.045350 3.757685 3.045561 2.407364 1.766767 0.000000 2.165658 3.443963 2.688090 2.783069 1.092590 4.629533 3.208546 2.591376 2.192402 3.757839 3.680834 2.407204 3.680698 3.228948 3.747846 0.000000 2.140226 2.669788 2.739088 3.429515 1.093549 4.075431 2.541976 3.913659 2.103222 3.045655 2.407416 3.045318 3.757630 3.747960 4.254020 1.766821 0.000000 3.416739 2.121397 3.889672 3.894218 4.600639 1.097864 4.214223 5.330556 4.879149 2.418837 2.473413 4.939452 3.590425 4.006807 3.546518 5.512924 4.710968 0.000000 2.802456 2.201576 2.619770 3.358840 4.205639 1.091760 3.094555 4.514812 4.975215 3.057225 2.605367 3.631236 2.030192 3.934383 2.861174 4.877037 4.361097 1.736448 0.000000 2.811224 2.201920 3.372575 2.629579 4.211754 1.091962 4.297025 4.010345 4.512418 2.449837 3.119107 4.221884 2.920882 2.804912 1.999047 4.923727 4.702400 1.734220 1.786269 0.000000 3.416611 3.889663 2.121402 4.600430 3.894103 4.214170 1.097899 4.879008 5.330336 4.939376 3.590451 2.418737 2.473406 5.512826 4.710872 4.006716 3.546284 4.910806 3.564402 4.974703 0.000000 2.802245 2.619743 2.201532 4.205432 3.358524 3.094677 1.091655 4.975038 4.514365 3.631151 2.030159 3.057107 2.605470 4.876921 4.361138 3.934078 2.860677 3.564614 2.701969 4.067443 1.736420 0.000000 2.811220 3.372880 2.201994 4.211624 2.629496 4.297296 1.092050 4.512168 4.010182 4.222095 2.921260 2.449733 3.119212 4.923784 4.702424 2.804789 1.998929 4.975037 4.067541 5.085228 1.734185 1.786223 0.000000 3.416753 4.600554 3.894311 2.121553 3.889757 4.879012 5.330563 1.097924 4.214414 4.710821 5.512864 3.546625 4.006888 2.473523 2.418761 3.590505 4.939437 5.885307 5.163611 4.374012 5.885321 5.977056 5.605162 0.000000 2.811156 4.211655 2.629596 2.202008 3.372515 4.512207 4.010317 1.092055 4.297038 4.702275 4.923668 1.999090 2.804963 3.119197 2.449863 2.920803 4.221717 5.605143 4.475311 4.322219 4.374010 4.823012 4.322137 1.734252 0.000000 2.802403 4.205596 3.358927 2.201557 2.619746 4.975144 4.514790 1.091738 3.094480 4.360987 4.877012 2.861281 3.934466 2.605339 3.057133 2.030243 3.631175 5.977078 5.269203 4.823052 5.163665 5.269051 4.475301 1.736478 1.786339 0.000000 3.416730 3.894477 4.600447 3.889797 2.121442 5.330824 4.878725 4.214244 1.097946 3.546807 4.006901 4.710798 5.512867 3.590797 4.939560 2.473410 2.418730 5.885553 5.977238 5.605438 5.885060 5.163160 4.373795 4.911088 4.974760 3.564430 0.000000 2.811061 2.629568 4.211449 3.372615 2.201881 4.010464 4.511799 4.297045 1.092021 1.999182 2.804683 4.702212 4.923577 2.921166 4.221924 3.119090 2.449655 4.374110 4.823075 4.322422 5.604780 4.474741 4.321989 4.974974 5.085025 4.067288 1.734376 0.000000 2.802365 3.358819 4.205529 2.619868 2.201532 4.514866 4.974896 3.094620 1.091731 2.861028 3.934196 4.361131 4.877052 2.030478 3.631312 2.605374 3.057064 5.163621 5.269213 4.475445 5.976923 5.268786 4.822936 3.564764 4.067442 2.701746 1.736503 1.786236 0.000000 1.6433318 1.2659072 1.2658197 -10.03567 -10.03567 -10.03567 -10.03566 -1.09010 -0.87951 -0.87150 -0.87149 -0.81646 -0.75067 -0.75066 -0.72789 -0.67003 -0.64673 -0.61640 -0.61639 -0.59100 -0.57590 -0.54037 -0.54036 -0.51254 -0.50174 -0.50172 -0.49652 -0.49573 -0.48355 -0.48354 -0.47547 -0.46976 -0.46012 -0.46011 -0.44871 -0.10155 -0.08777 -0.06742 -0.06741 -0.06734 -0.06655 -0.06417 -0.06414 -0.03944 -0.03881 -0.00859 -0.00835 -0.00834 -0.00024 0.01476 0.01477 0.01803 0.03018 0.03018 0.03378 0.04657 0.04657 0.05598 0.05887 0.08408 0.08842 0.09353 0.09354 0.11714 0.11907 0.16794 0.16796 0.16840 0.17704 0.17704 0.19707 0.19836 0.20782 0.20783 0.21576 0.24257 0.25457 0.29489 0.29491 0.31721 0.33400 0.33401 0.34300 0.38212 0.39833 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0.38295 1.16052 0.67473 -0.33606 -0.12650 0.16119 0.27979 1.08258 -0.01131 0.32505 -0.96316 -0.86971 0.02391 0.52565 -0.38751 0.02116 -0.48993 0.99021 -0.76845 0.21510 0.95929 -0.01404 0.34036 1.19204 0.07098 -1.51767 -0.70740 0.31597 0.40439 -1.09650 0.27932 -0.38221 0.48991 0.91263 0.26794 -0.05112 -0.01679 -0.05818 0.03189 0.10647 0.03316 -0.07289 -0.07601 0.00653 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15946 0.83078 0.83257 0.76930 1.00160 1.00050 1.00051 0.16279 0.14391 0.14394 1.17430 0.81411 0.73690 0.61964 0.88448 0.95209 0.80648 0.11281 0.13900 0.08226 1.17430 0.81411 0.73689 0.61963 0.88454 0.95207 0.80648 0.11289 0.13897 0.08222 1.17430 0.81411 0.73688 0.61963 0.88454 0.80649 0.95208 0.11283 0.08224 0.13903 1.17430 0.81411 0.73690 0.61960 0.88453 0.80651 0.95210 0.11283 0.08225 0.13897 1.17412 0.81435 0.72026 0.71053 0.91928 0.88621 0.95167 0.18362 0.13360 0.24991 1.17412 0.81435 0.72026 0.71053 0.91931 0.88617 0.95168 0.18365 0.13358 0.24996 1.17412 0.81435 0.72025 0.71057 0.91926 0.95166 0.88618 0.18362 0.24995 0.13361 1.17412 0.81435 0.72026 0.71055 0.91930 0.95165 0.88618 0.18364 0.24993 0.13357 0.51588 0.21685 0.51517 0.20495 0.51586 0.21687 0.51515 0.20496 0.51515 0.20496 0.51587 0.21684 0.51516 0.20494 0.51589 0.21682 0.50644 0.21982 0.51513 0.23252 0.51414 0.23209 0.50643 0.21984 0.51517 0.23244 0.51411 0.23214 0.50642 0.21985 0.51411 0.23216 0.51514 0.23250 0.50641 0.21988 0.51412 0.23214 0.51514 0.23250 -0.0004 -0.0001 0.0000 0.0004 -46.7956 -48.4386 -48.4404 0.0004 -0.0007 -0.0008 1.0959 -0.5470 -0.5489 0.0004 -0.0007 -0.0008 -0.0004 -0.0013 -0.0007 3.0229 -0.0011 0.0025 -3.0238 -0.0002 -0.0008 6.1501 -717.9673 -467.4147 -467.3565 0.0041 -0.0100 -0.0069 1.6860 -0.0031 -1.6902 -185.1180 -185.1143 -157.6865 0.0002 -0.0001 -0.0051 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 0 110.09230000000001 AuxInfo=1/0/N:6,7,8,9,2,3,4,5,1/E:(1,2,3,4)(5,6,7,8)/CRV:9.4/rA:29N4CCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.553803 0.000000 1.553802 2.560516 0.000000 1.553800 2.525685 2.525681 0.000000 1.553799 2.525692 2.525691 2.560494 0.000000 2.613447 1.533625 3.064443 3.119230 3.937671 0.000000 2.613460 3.064514 1.533625 3.937675 3.119207 3.556068 0.000000 2.613443 3.937668 3.119186 1.533625 3.064445 4.582338 4.582293 0.000000 2.613442 3.119200 3.937671 3.064445 1.533624 4.582330 4.582329 3.556041 0.000000 2.136890 1.102172 3.480779 2.675182 2.726757 2.176253 4.084774 4.090782 2.725821 0.000000 2.139898 1.102551 2.817016 3.454810 2.624317 2.183084 2.744662 4.726452 3.316459 1.781693 0.000000 2.136888 3.480781 1.102172 2.726701 2.675224 4.084691 2.176245 2.725753 4.090807 4.258749 3.759434 0.000000 2.139894 2.816967 1.102550 2.624332 3.454815 2.744527 2.183085 3.316499 4.726454 3.759370 3.282569 1.781691 0.000000 2.139894 2.624327 3.454810 1.102551 2.816958 3.316542 4.726471 2.183084 2.744538 2.301564 3.595683 3.738556 3.595705 0.000000 2.136888 2.726726 2.675206 1.102172 3.480764 2.725826 4.090816 2.176253 4.084697 3.032564 3.738587 3.032577 2.301601 1.781695 0.000000 2.139892 3.454817 2.624326 2.816958 1.102551 4.726453 3.316476 2.744538 2.183084 3.738599 3.595699 2.301607 3.595704 3.282521 3.759379 0.000000 2.136887 2.675220 2.726741 3.480765 1.102172 4.090795 2.725813 4.084697 2.176249 3.032650 2.301593 3.032638 3.738584 3.759378 4.258744 1.781694 0.000000 3.530230 2.141867 4.060187 4.082919 4.665238 1.104414 4.299022 5.589356 5.121408 2.479304 2.477328 5.113240 3.795836 4.076657 3.732150 5.567950 4.679117 0.000000 2.937120 2.213920 2.792502 3.593873 4.306800 1.102454 3.047604 4.890220 5.235431 3.116282 2.564071 3.842731 2.281578 4.064472 3.086390 4.952121 4.332233 1.772005 0.000000 2.945320 2.214196 3.481885 2.864542 4.373216 1.102257 4.311322 4.292785 4.877499 2.546032 3.120993 4.353388 2.955129 2.982508 2.200099 5.064338 4.763377 1.769694 1.794864 0.000000 3.530236 4.060219 2.141863 4.665224 4.082929 4.298946 1.104414 5.121370 5.589370 5.113285 3.795946 2.479314 2.477299 5.567948 4.679101 4.076643 3.732183 5.054592 3.573967 4.971930 0.000000 2.937129 2.792574 2.213935 4.306844 3.593797 3.047664 1.102455 5.235436 4.890163 3.842808 2.281670 3.116287 2.564112 4.952171 4.332323 4.064370 3.086275 3.574102 2.473839 3.974205 1.772000 0.000000 2.945363 3.482044 2.214196 4.373221 2.864546 4.311402 1.102257 4.877423 4.292816 4.353579 2.955374 2.546000 3.120991 5.064374 4.763398 2.982413 2.200155 4.972109 3.974195 5.112800 1.769693 1.794861 0.000000 3.530225 4.665230 4.082887 2.141865 4.060175 5.121428 5.589323 1.104414 4.298963 4.679085 5.567943 3.732088 4.076631 2.477326 2.479304 3.795837 5.113234 6.088989 5.498757 4.609393 6.088939 6.181218 5.954028 0.000000 2.945318 4.373204 2.864490 2.214196 3.481920 4.877470 4.292723 1.102257 4.311329 4.763358 5.064343 2.200032 2.982440 3.120993 2.546030 2.955187 4.353432 5.954067 4.940209 4.650746 4.609316 5.077914 4.650679 1.769694 0.000000 2.937120 4.306818 3.593813 2.213925 2.792507 5.235459 4.890154 1.102454 3.047611 4.332264 4.952129 3.086289 4.064420 2.564077 3.116286 2.281568 3.842733 6.181221 5.607771 5.077955 5.498682 5.607725 4.940137 1.772005 1.794863 0.000000 3.530223 4.082917 4.665232 4.060162 2.141863 5.589364 5.121411 4.298937 1.104414 3.732183 4.076615 4.679115 5.567945 3.795825 5.113224 2.477310 2.479314 6.088997 6.181201 5.954102 6.089007 5.498678 4.609408 5.054549 4.971969 3.573984 0.000000 2.945333 2.864523 4.373218 3.481949 2.214193 4.292799 4.877486 4.311354 1.102257 2.200140 2.982388 4.763390 5.064348 2.955224 4.353461 3.120991 2.546009 4.609387 5.077933 4.650824 5.954093 4.940173 4.650823 4.972025 5.112781 3.974196 1.769695 0.000000 2.937106 3.593799 4.306811 2.792490 2.213928 4.890176 5.235442 3.047613 1.102455 3.086294 4.064361 4.332269 4.952128 2.281539 3.842712 2.564096 3.116285 5.498684 5.607733 4.940200 6.181222 5.607725 5.077964 3.574016 3.974182 2.473836 1.772003 1.794863 0.000000 1.5901406 1.1442313 1.1442200 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= 129 130 130 130 130 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 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= 4465 NPrTT= 21570 LenC2= 4398 LenP2D= 15490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.13D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 130 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -370.573779730869 -370.649641790936 -0.075862060067 -370.814298393826 -0.164656602890 -370.819218696660 -0.004920302834 -370.822431165502 -0.003212468842 -370.822457494654 -0.000026329152 -370.822459365120 -0.000001870466 -370.823098834901 -0.000639469782 -370.823099462307 -0.000000627405 -370.823099472234 -0.000000009927 -370.823099475420 -0.000000003186 -370.823099476144 -0.000000000725 -370.823099476150 -0.000000000005 -370.823099476150 0.000000000000 -370.823099476 14 3.693905737881e+02 -1.938272415342e+03 6.518942730292e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451978. IVT= 71128 IEndB= 71128 NGot= 2818572288 MDV= 2782244291 LenX= 2782244291 LenY= 2782226950 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.52274383e-04 -4.38600197e-05 -3.94183366e-06 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 7 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 -0.000011243 -0.000027805 0.000013603 0.000449919 -0.018890361 0.004284664 0.000435973 0.018902699 -0.004335959 -0.000378798 -0.004343925 -0.018922399 -0.000437516 0.004295305 0.018919412 -0.020733467 -0.003281163 0.013633945 -0.020704173 0.003374141 -0.013717306 0.020715316 -0.013673231 -0.003340699 0.020747451 0.013667582 0.003346324 0.005955140 0.002771480 0.001765789 -0.001520131 0.003783286 -0.002402899 0.005947901 -0.002786590 -0.001740951 -0.001504573 -0.003761921 0.002416098 0.001505788 0.002427986 0.003770035 -0.005970137 -0.001754201 0.002771202 0.001514472 -0.002410526 -0.003786501 -0.005971796 0.001783357 -0.002777260 -0.003308677 -0.000394151 0.004594446 -0.003420076 -0.000261748 -0.005187161 0.003739520 -0.003384706 -0.001434416 -0.003303446 0.000384818 -0.004575357 -0.003466161 0.000253457 0.005238217 0.003721369 0.003330525 0.001434749 0.003284335 -0.004565725 -0.000377546 -0.003712510 0.001438321 -0.003331773 0.003431984 0.005198506 -0.000265286 0.003275243 0.004549459 0.000393884 -0.003718838 -0.001422223 0.003354928 0.003437132 -0.005202646 0.000258220 0.020747451 0.007336568 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -370.844579357275 -370.844611910165 -0.000032552890 -370.844611806341 0.000000103825 -370.844611980101 -0.000000173760 -370.844611984235 -0.000000004134 -370.844611984832 -0.000000000597 -370.844611984835 -0.000000000003 -370.844611985 7 3.687390769180e+02 -1.907319633233e+03 6.369501593979e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451978. IVT= 71128 IEndB= 71128 NGot= 2818572288 MDV= 2782244291 LenX= 2782244291 LenY= 2782226950 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 -14.269384 -10.102086 -10.102083 -10.102083 -10.102065 -10.040451 -10.040447 -10.040446 -10.040446 -1.066864 -0.865446 -0.860521 -0.860521 -0.812195 -0.745557 -0.745556 -0.721338 -0.667551 -0.631451 -0.601959 -0.601958 -0.576224 -0.563442 -0.536405 -0.536404 -0.503300 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15955 0.83076 0.83094 0.80439 0.98760 0.98629 0.98629 0.18817 0.16722 0.16722 1.17438 0.81411 0.73725 0.63221 0.88081 0.94979 0.77975 0.10609 0.13662 0.08384 1.17438 0.81411 0.73725 0.63221 0.88088 0.94977 0.77970 0.10614 0.13659 0.08381 1.17438 0.81411 0.73725 0.63221 0.88085 0.77971 0.94979 0.10611 0.08382 0.13661 1.17438 0.81411 0.73725 0.63221 0.88083 0.77974 0.94977 0.10612 0.08383 0.13659 1.17418 0.81438 0.72102 0.71646 0.89503 0.89014 0.94708 0.16158 0.14926 0.23398 1.17418 0.81438 0.72102 0.71646 0.89505 0.89012 0.94708 0.16159 0.14924 0.23398 1.17418 0.81438 0.72102 0.71646 0.89503 0.94708 0.89014 0.16157 0.23399 0.14926 1.17418 0.81438 0.72102 0.71646 0.89505 0.94708 0.89012 0.16160 0.23398 0.14924 0.51274 0.23028 0.51298 0.22601 0.51274 0.23028 0.51298 0.22601 0.51298 0.22601 0.51274 0.23028 0.51298 0.22601 0.51274 0.23027 0.50259 0.22775 0.50969 0.24727 0.50941 0.24623 0.50259 0.22775 0.50969 0.24728 0.50941 0.24622 0.50259 0.22775 0.50941 0.24623 0.50969 0.24727 0.50259 0.22775 0.50941 0.24622 0.50969 0.24727 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 N 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 -0.108426 -0.294838 -0.294837 -0.294840 -0.294841 -0.703104 -0.703106 -0.703105 -0.703107 0.256984 0.261004 0.256983 0.261007 0.261005 0.256983 0.261006 0.256987 0.269659 0.243034 0.244367 0.269658 0.243034 0.244371 0.269659 0.244368 0.243034 0.269658 0.244371 0.243034 1.00000 -1.31559382e-05 4.32668558e-06 -2.09235507e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.0001 0.0001 -45.1231 -48.4791 -48.4789 -0.0002 0.0004 -0.0001 2.2373 -1.1187 -1.1185 -0.0002 0.0004 -0.0001 0.0008 -0.0016 0.0013 3.6329 -0.0014 0.0026 -3.6325 0.0016 -0.0002 8.6270 -808.6891 -479.0738 -479.0829 0.0139 -0.0212 0.0081 5.6188 -0.0140 -5.6157 -201.3375 -201.3384 -162.3824 0.0002 -0.0042 0.0027 0 -370.844612 6.194E-9 2.28E-5 1.6633562,-0.8317544,-0.8316018,-0.0001659,0.0002682,-0.0000467 C01 [X(C8H20N1)] 0.0000006 -0.0000074 0.0000073 @ -0.000000107 -0.000000080 -0.000000001 0.000011797 -0.000013652 -0.000043563 0.000011578 0.000014399 0.000043133 -0.000012169 0.000042327 -0.000014437 -0.000012489 -0.000042538 0.000013864 0.000026033 0.000033934 -0.000030900 0.000026759 -0.000034250 0.000031201 -0.000025612 0.000029786 0.000033735 -0.000025679 -0.000030007 -0.000033473 -0.000031165 -0.000023901 0.000021161 -0.000018458 0.000002333 -0.000023675 -0.000031255 0.000024019 -0.000020928 -0.000018221 -0.000002307 0.000023684 0.000017797 0.000023007 0.000001644 0.000031330 -0.000021346 -0.000023952 0.000017950 -0.000023147 -0.000001712 0.000031080 0.000021538 0.000023855 -0.000004151 -0.000020564 0.000033014 -0.000024865 0.000002235 0.000007215 0.000013625 -0.000027001 -0.000019217 -0.000003808 0.000020726 -0.000033295 -0.000024889 -0.000002214 -0.000007123 0.000013979 0.000027095 0.000019403 0.000004186 -0.000032873 -0.000020740 -0.000013334 0.000018774 -0.000026783 0.000024880 -0.000007700 0.000002106 0.000003938 0.000032834 0.000020926 -0.000013580 -0.000019170 0.000027036 0.000024850 0.000007739 -0.000002179 110.09230000000001 AuxInfo=1/0/N:6,7,8,9,2,3,4,5,1/E:(1,2,3,4)(5,6,7,8)/CRV:9.4/rA:29N4CCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000005413 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H20N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 110.09230000000001 1 1 AuxInfo=1/0/N:6,7,8,9,2,3,4,5,1/E:(1,2,3,4)(5,6,7,8)/CRV:9.4/rA:29N4CCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-808.inp" -scrdir="/scratch/" chk=000005413-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005413 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 14 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 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 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 (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| 0.000084 0.000050 0.023610 0.008420 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.321830e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 530.7858058542 130 296 130 37 37 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 0 110.09230000000001 AuxInfo=1/0/N:6,7,8,9,2,3,4,5,1/E:(1,2,3,4)(5,6,7,8)/CRV:9.4/rA:29N4CCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.553804 0.000000 1.553802 2.560517 0.000000 1.553800 2.525686 2.525681 0.000000 1.553798 2.525692 2.525690 2.560495 0.000000 2.613447 1.533625 3.064442 3.119229 3.937671 0.000000 2.613460 3.064514 1.533625 3.937675 3.119206 3.556068 0.000000 2.613442 3.937669 3.119186 1.533624 3.064445 4.582337 4.582292 0.000000 2.613441 3.119200 3.937671 3.064444 1.533624 4.582329 4.582328 3.556040 0.000000 2.136890 1.102172 3.480779 2.675182 2.726757 2.176253 4.084773 4.090781 2.725821 0.000000 2.139898 1.102551 2.817016 3.454810 2.624317 2.183083 2.744662 4.726452 3.316459 1.781693 0.000000 2.136888 3.480781 1.102173 2.726702 2.675224 4.084691 2.176245 2.725753 4.090807 4.258749 3.759434 0.000000 2.139895 2.816968 1.102550 2.624333 3.454815 2.744527 2.183084 3.316500 4.726454 3.759370 3.282569 1.781691 0.000000 2.139894 2.624327 3.454810 1.102551 2.816958 3.316541 4.726471 2.183083 2.744538 2.301564 3.595683 3.738556 3.595705 0.000000 2.136888 2.726726 2.675206 1.102172 3.480765 2.725825 4.090817 2.176253 4.084696 3.032564 3.738587 3.032577 2.301602 1.781694 0.000000 2.139891 3.454817 2.624326 2.816958 1.102551 4.726453 3.316476 2.744538 2.183084 3.738598 3.595699 2.301608 3.595704 3.282521 3.759379 0.000000 2.136887 2.675219 2.726741 3.480765 1.102171 4.090795 2.725813 4.084697 2.176248 3.032649 2.301593 3.032638 3.738585 3.759378 4.258744 1.781694 0.000000 3.530231 2.141867 4.060187 4.082919 4.665238 1.104414 4.299022 5.589356 5.121408 2.479305 2.477328 5.113240 3.795836 4.076657 3.732150 5.567950 4.679117 0.000000 2.937120 2.213920 2.792502 3.593873 4.306799 1.102453 3.047604 4.890220 5.235431 3.116282 2.564070 3.842731 2.281578 4.064471 3.086390 4.952121 4.332233 1.772005 0.000000 2.945319 2.214196 3.481885 2.864541 4.373216 1.102257 4.311322 4.292785 4.877498 2.546032 3.120992 4.353388 2.955129 2.982507 2.200098 5.064337 4.763376 1.769694 1.794863 0.000000 3.530235 4.060218 2.141862 4.665224 4.082928 4.298945 1.104414 5.121370 5.589369 5.113284 3.795946 2.479313 2.477298 5.567948 4.679100 4.076642 3.732183 5.054592 3.573967 4.971929 0.000000 2.937129 2.792573 2.213934 4.306844 3.593796 3.047664 1.102455 5.235436 4.890162 3.842807 2.281670 3.116287 2.564112 4.952171 4.332323 4.064370 3.086275 3.574101 2.473839 3.974205 1.772000 0.000000 2.945364 3.482044 2.214196 4.373222 2.864547 4.311402 1.102256 4.877423 4.292816 4.353579 2.955374 2.545999 3.120991 5.064374 4.763399 2.982414 2.200156 4.972109 3.974196 5.112800 1.769692 1.794861 0.000000 3.530225 4.665231 4.082887 2.141865 4.060176 5.121428 5.589323 1.104415 4.298963 4.679085 5.567943 3.732089 4.076632 2.477326 2.479304 3.795837 5.113234 6.088990 5.498757 4.609393 6.088939 6.181218 5.954029 0.000000 2.945318 4.373205 2.864490 2.214196 3.481919 4.877469 4.292723 1.102258 4.311329 4.763357 5.064343 2.200032 2.982440 3.120993 2.546030 2.955187 4.353431 5.954067 4.940209 4.650745 4.609315 5.077914 4.650679 1.769694 0.000000 2.937119 4.306818 3.593813 2.213925 2.792507 5.235458 4.890153 1.102455 3.047610 4.332263 4.952129 3.086289 4.064420 2.564077 3.116286 2.281568 3.842732 6.181221 5.607770 5.077955 5.498681 5.607725 4.940137 1.772005 1.794863 0.000000 3.530223 4.082917 4.665232 4.060162 2.141863 5.589364 5.121410 4.298937 1.104415 3.732183 4.076615 4.679115 5.567945 3.795826 5.113224 2.477309 2.479314 6.088997 6.181201 5.954102 6.089006 5.498678 4.609408 5.054550 4.971969 3.573984 0.000000 2.945333 2.864523 4.373218 3.481949 2.214194 4.292798 4.877485 4.311354 1.102257 2.200140 2.982388 4.763390 5.064348 2.955225 4.353461 3.120991 2.546008 4.609388 5.077933 4.650823 5.954093 4.940172 4.650824 4.972025 5.112781 3.974195 1.769695 0.000000 2.937106 3.593799 4.306811 2.792490 2.213928 4.890176 5.235441 3.047613 1.102454 3.086293 4.064361 4.332269 4.952128 2.281539 3.842712 2.564096 3.116285 5.498684 5.607733 4.940200 6.181221 5.607724 5.077964 3.574016 3.974182 2.473835 1.772003 1.794863 0.000000 C8H20N(1+) 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 0 110.09230000000001 AuxInfo=1/0/N:6,7,8,9,2,3,4,5,1/E:(1,2,3,4)(5,6,7,8)/CRV:9.4/rA:29N4CCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5901407 1.1442315 1.1442203 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= 4465 NPrTT= 21570 LenC2= 4398 LenP2D= 15490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.13D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 130 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -370.601135801906 -370.662828796968 -0.061692995062 -370.830726476465 -0.167897679498 -370.840911839398 -0.010185362933 -370.844490937898 -0.003579098500 -370.844519549705 -0.000028611807 -370.844732674079 -0.000213124374 -370.844733467802 -0.000000793723 -370.844733447684 0.000000020118 -370.844733510934 -0.000000063250 -370.844733513343 -0.000000002409 -370.844733513607 -0.000000000264 -370.844733513613 -0.000000000006 -370.844733514 13 3.687387665068e+02 -1.907319403498e+03 6.369500976229e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37452202. IVT= 71352 IEndB= 71352 NGot= 2818572288 MDV= 2782244067 LenX= 2782244067 LenY= 2782226726 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= 8515 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= 2818571864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37391619. 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= 8515 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= 3.82D-15 1.11D-09 XBig12= 7.37D+01 2.31D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 3.82D-15 1.11D-09 XBig12= 3.06D+00 3.29D-01. 87 vectors produced by pass 2 Test12= 3.82D-15 1.11D-09 XBig12= 3.05D-03 8.26D-03. 87 vectors produced by pass 3 Test12= 3.82D-15 1.11D-09 XBig12= 3.23D-07 8.16D-05. 26 vectors produced by pass 4 Test12= 3.82D-15 1.11D-09 XBig12= 5.30D-12 2.65D-07. 3 vectors produced by pass 5 Test12= 3.82D-15 1.11D-09 XBig12= 2.83D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 377 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.186 0.000 87.458 0.000 0.000 87.458 141.173 0.000 137.966 0.000 0.000 137.966 (Enter /mnt/data/applications/G09/g09/l716.exe) PT754.900S 2017-04-14T04:12:49.000+02:00 -14.26938 -10.10209 -10.10208 -10.10208 -10.10207 -10.04046 -10.04045 -10.04045 -10.04045 -1.06686 -0.86546 -0.86052 -0.86052 -0.81220 -0.74555 -0.74555 -0.72134 -0.66755 -0.63146 -0.60196 -0.60196 -0.57623 -0.56345 -0.53641 -0.53640 -0.50330 -0.50007 -0.50007 -0.50002 -0.49366 -0.48315 -0.47707 -0.47707 -0.46950 -0.45748 -0.45748 -0.45360 -0.11448 -0.08627 -0.07887 -0.07421 -0.07421 -0.06674 -0.06552 -0.06552 -0.03561 -0.02363 -0.02070 -0.00946 -0.00946 -0.00139 0.00682 0.00682 0.02296 0.02297 0.02425 0.02529 0.04995 0.04995 0.05244 0.05405 0.07492 0.07774 0.08888 0.08888 0.10319 0.12217 0.14951 0.14951 0.15364 0.17250 0.17250 0.17924 0.18501 0.19640 0.19640 0.19695 0.21988 0.23577 0.27684 0.27684 0.29706 0.32073 0.32611 0.32611 0.37270 0.40111 0.43676 0.43676 0.57135 0.60265 0.60265 0.60431 0.75293 0.76053 0.76054 0.79914 0.82139 0.84170 0.84170 0.84582 0.89559 0.91093 0.91304 0.92326 0.92326 0.95726 0.98708 0.99468 0.99468 1.01729 1.01730 1.07766 1.09256 1.12622 1.12623 1.14421 1.20828 1.20829 1.23949 1.41897 22.29505 22.40070 22.40070 22.41866 22.47979 22.47979 22.49138 22.49411 31.30774 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 N 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 -0.108300 -0.294892 -0.294892 -0.294894 -0.294897 -0.703190 -0.703193 -0.703192 -0.703194 0.256998 0.261014 0.256996 0.261017 0.261014 0.256996 0.261016 0.257002 0.269688 0.243063 0.244395 0.269687 0.243062 0.244399 0.269688 0.244396 0.243063 0.269687 0.244399 0.243062 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N C C C C C C C C -0.108300 0.223120 0.223121 0.223117 0.223121 0.053956 0.053956 0.053955 0.053955 1.00000 -4.99412963e-08 9.40646001e-06 5.11683754e-06 9.61861647e+01 -4.72141484e-05 8.74584660e+01 3.93467424e-05 -4.29008764e-05 8.74581814e+01 -18.4591 -18.4496 -17.1327 -0.0003 0.0006 0.0008 70.0033 78.0224 78.0472 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 70.0033 77.5491 77.5740 111.8514 188.6366 228.3571 234.1103 239.2495 239.2629 293.0794 326.2855 326.3015 363.6721 364.9148 451.3119 451.3135 543.1666 633.5723 768.5362 768.5395 772.9886 803.8083 866.5818 868.2332 868.2366 1004.3435 1019.1175 1030.6358 1030.6391 1069.4055 1074.4343 1074.4355 1123.0233 1142.0966 1173.1418 1173.1433 1187.0062 1285.1321 1286.7055 1286.7073 1333.6807 1348.3484 1367.0349 1373.0916 1373.0936 1410.4073 1410.4098 1413.3600 1415.8930 1458.7817 1471.9127 1471.9135 1473.9213 1477.1211 1477.1222 1482.8034 1486.2437 1487.0765 1491.4764 1491.4785 1501.2301 3007.2787 3007.6153 3007.8468 3007.8512 3041.2829 3042.2302 3042.2308 3044.6123 3092.2844 3094.8961 3095.4223 3095.4249 3096.0314 3098.9747 3098.9764 3101.3110 3119.7930 3119.7966 3122.5837 3123.6952 2.2143 1.5192 1.5193 2.3392 2.8964 1.0368 1.0947 1.5035 1.5035 2.0867 1.9690 1.9689 2.9561 2.2244 2.7483 2.7483 2.4911 2.8625 1.2484 1.2484 1.6648 1.1200 1.7721 1.8533 1.8533 1.8533 1.8706 2.5204 2.5204 1.9754 1.8265 1.8264 2.3465 1.6324 2.0158 2.0158 1.9234 1.0876 1.1317 1.1317 1.1698 1.2487 1.3012 1.3008 1.3008 1.2230 1.2230 1.1840 1.1895 1.0577 1.0605 1.0605 1.0637 1.0480 1.0480 1.0453 1.0411 1.0609 1.0619 1.0619 1.0723 1.0375 1.0378 1.0379 1.0379 1.0613 1.0602 1.0602 1.0600 1.1051 1.0993 1.0993 1.0993 1.0977 1.1008 1.1008 1.1008 1.1036 1.1036 1.1043 1.1040 0.0064 0.0054 0.0054 0.0172 0.0607 0.0319 0.0353 0.0507 0.0507 0.1056 0.1235 0.1235 0.2304 0.1745 0.3298 0.3298 0.4330 0.6770 0.4344 0.4344 0.5861 0.4264 0.7841 0.8231 0.8231 1.1014 1.1447 1.5774 1.5774 1.3310 1.2423 1.2423 1.7436 1.2545 1.6345 1.6345 1.5967 1.0583 1.1039 1.1039 1.2259 1.3375 1.4327 1.4450 1.4450 1.4334 1.4334 1.3935 1.4049 1.3262 1.3537 1.3537 1.3615 1.3473 1.3473 1.3542 1.3550 1.3822 1.3917 1.3917 1.4238 5.5284 5.5311 5.5324 5.5324 5.7835 5.7814 5.7814 5.7892 6.2259 6.2039 6.2059 6.2059 6.1992 6.2285 6.2285 6.2379 6.3285 6.3285 6.3438 6.3466 0.3813 0.4783 0.4782 0.0000 0.2962 0.0357 0.0000 0.0526 0.0526 0.0000 0.0392 0.0392 0.0000 0.0602 2.5478 2.5477 0.1789 0.0000 14.0704 14.0708 33.2361 0.0000 1.4786 0.2789 0.2790 36.2073 0.0000 24.6404 24.6381 0.0000 3.2062 3.2060 1.0550 0.0000 14.4152 14.4151 3.9929 0.0000 7.2311 7.2317 2.4540 2.6969 0.0000 0.2899 0.2900 22.9335 22.9340 73.4338 0.0000 0.0000 17.7743 17.7798 20.6810 52.6358 52.6280 3.8240 0.0000 10.8279 8.5952 8.5957 0.0000 0.0003 5.8924 5.0238 5.0234 3.4807 12.7728 12.7732 0.0000 0.0000 0.0166 9.7229 9.7229 0.0000 4.8999 4.8991 1.4951 29.3516 29.3528 38.7753 0.0001 7 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 -0.06 0.00 0.00 -0.06 0.00 -0.01 -0.06 0.00 0.01 -0.06 -0.01 0.00 -0.06 0.01 0.00 0.07 0.11 0.08 0.07 -0.11 -0.09 0.07 0.09 -0.11 0.07 -0.09 0.11 -0.05 -0.01 -0.16 -0.16 -0.08 0.05 -0.05 0.01 0.16 -0.16 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