Gaussian 09 GINC-KIMIK2032 CBGUSER 000136106 EM64L-G09RevD.01 10-Jul-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 122.10300000000001 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)/rA:25NCCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s2s3;s2s4;s3s4;s1s2;s1s3;s1s4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23666.inp" -scrdir="/scratch/" chk=000136106.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000136106 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 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 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 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 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 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 8 9 10 5 6 8 11 5 7 9 12 6 7 10 13 14 15 16 17 18 19 20 21 22 23 24 25 1.4788 1.479 1.4789 1.5378 1.5379 1.5409 1.0955 1.5378 1.538 1.5409 1.0954 1.5378 1.5379 1.541 1.0954 1.0969 1.0967 1.0967 1.0969 1.0969 1.0967 1.0974 1.0974 1.0974 1.0975 1.0974 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 5 5 5 6 6 8 5 5 5 7 7 9 6 6 6 7 7 10 2 2 2 3 3 14 2 2 2 4 4 16 3 3 3 4 4 18 1 1 1 2 2 20 1 1 1 3 3 22 1 1 1 4 4 24 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 10 10 10 10 10 10 9 10 10 6 8 11 8 11 11 7 9 12 9 12 12 7 10 13 10 13 13 3 14 15 14 15 15 4 16 17 16 17 17 4 18 19 18 19 19 2 20 21 20 21 21 3 22 23 22 23 23 4 24 25 24 25 25 109.3317 109.3401 109.3374 109.1391 108.8523 109.9513 108.852 109.9501 110.0678 109.1435 108.8472 109.9573 108.8401 109.9559 110.0684 109.1317 108.8378 109.9643 108.8425 109.9595 110.0761 109.052 110.0078 110.3465 110.0077 110.3393 107.073 109.063 110.3426 110.0019 110.3438 110.0105 107.0641 109.0654 110.0097 110.3358 110.0018 110.3396 107.0736 111.5755 109.4767 109.4753 110.1449 110.1439 105.8613 111.5791 109.4729 109.4707 110.152 110.1482 105.854 111.5858 109.4745 109.4773 110.1433 110.1455 105.8501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 6 6 6 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 5 6 6 6 11 11 11 7 7 7 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 5 7 7 7 12 12 12 7 7 7 10 10 10 13 13 13 6 6 6 10 10 10 13 13 13 6 6 6 7 7 7 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 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 2 20 21 2 20 21 3 22 23 3 22 23 4 24 25 4 24 25 3 14 15 3 14 15 3 14 15 4 16 17 4 16 17 4 16 17 1 20 21 1 20 21 1 20 21 2 14 15 2 14 15 2 14 15 4 18 19 4 18 19 4 18 19 1 22 23 1 22 23 1 22 23 2 16 17 2 16 17 2 16 17 3 18 19 3 18 19 3 18 19 1 24 25 1 24 25 1 24 25 -59.8393 177.9746 62.3446 59.8325 -62.3536 -177.9835 59.8368 -62.3582 -177.9747 -59.8367 177.9683 62.3518 -59.8385 177.972 62.3557 59.8299 -62.3596 -177.976 60.9063 -178.3652 -60.4431 -57.7736 62.9549 -179.1231 -178.4162 -57.6877 60.2344 -60.913 60.4467 178.3517 57.7671 179.1268 -62.9682 178.4088 -60.2315 57.6735 59.4383 -178.7609 -62.3601 -59.4216 62.3792 178.78 -179.9909 -58.1901 58.2108 -60.8988 178.3725 60.455 57.7663 -62.9624 179.1201 178.41 57.6814 -60.2361 60.8964 -178.3727 -60.4553 -57.7731 62.9578 -179.1248 -178.4116 -57.6807 60.2367 -59.4263 62.3771 178.7758 59.4291 -178.7675 -62.3688 179.9983 -58.1983 58.2004 60.8976 -60.4614 -178.3723 -57.7582 -179.1172 62.9718 -178.41 60.2311 -57.6799 -60.8889 178.3754 60.4606 57.764 -62.9717 179.1135 178.4158 57.68 -60.2348 59.4208 -178.7753 -62.3882 -59.4164 62.3875 178.7746 -179.9963 -58.1924 58.1947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 4095 NPrTT= 20355 LenC2= 4060 LenP2D= 15150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.59D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01004 0.01006 0.01070 0.01107 0.01296 0.01296 0.02986 0.02988 0.04080 0.04291 0.04296 0.04387 0.04641 0.04669 0.04756 0.04758 0.04837 0.04839 0.05024 0.05446 0.05447 0.05978 0.06168 0.06354 0.06355 0.07428 0.07434 0.07708 0.07709 0.07709 0.08188 0.08425 0.08426 0.08513 0.09282 0.09284 0.09340 0.09473 0.09474 0.09636 0.14776 0.14779 0.25375 0.25379 0.25666 0.25820 0.25826 0.26415 0.27473 0.27478 0.28820 0.30987 0.32685 0.32697 0.33956 0.33963 0.33967 0.33967 0.33970 0.33992 0.34025 0.34027 0.34052 0.34054 0.34086 0.34158 0.34186 0.34194 0.35713 RFO step: Lambda=-4.90482365D-06. 1 2 0.00074900 0.00000100 0.00000134 0.00000085 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 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 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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.82377 2.82494 2.82545 2.93873 2.93946 2.94646 2.09497 2.93869 2.93866 2.94669 2.09495 2.93825 2.93787 2.94571 2.09496 2.09654 2.09523 2.09525 2.09663 2.09661 2.09550 2.09342 2.09353 2.09343 2.09347 2.09347 2.09347 1.91232 1.91179 1.91204 1.91139 1.89579 1.92252 1.89496 1.92267 1.91608 1.91221 1.89404 1.92250 1.89597 1.92248 1.91620 1.91137 1.89590 1.92190 1.89585 1.92229 1.91612 1.90560 1.92064 1.92327 1.91966 1.92351 1.87106 1.90553 1.92334 1.92016 1.92368 1.92030 1.87072 1.90545 1.92129 1.92337 1.92071 1.92280 1.87012 1.94352 1.89078 1.89071 1.92953 1.92927 1.87813 1.94366 1.89009 1.89080 1.92837 1.93029 1.87874 1.94337 1.89097 1.89024 1.92914 1.92958 1.87865 -1.04783 3.10984 1.07730 1.05003 -1.07548 -3.10803 1.04971 -1.07397 -3.10692 -1.04800 3.11150 1.07856 -1.04919 3.10894 1.07593 1.04885 -1.07621 -3.10922 1.05127 -3.12338 -1.06366 -1.01563 1.09290 -3.13057 -3.11477 -1.00624 1.05348 -1.05253 1.06262 3.12166 1.01489 3.13004 -1.09410 3.11360 -1.05444 1.00461 1.03766 3.14052 -1.06493 -1.03960 1.06326 3.14100 3.14079 -1.03954 1.03820 -1.05129 3.12276 1.06350 1.01629 -1.09285 3.13108 3.11448 1.00534 -1.05392 1.05195 -3.12110 -1.06208 -1.01443 1.09571 -3.12845 -3.11380 -1.00367 1.05536 -1.04011 1.06119 3.13958 1.03771 3.13901 -1.06578 3.14098 -1.04091 1.03748 1.05328 -1.06165 -3.12100 -1.01475 -3.12969 1.09415 -3.11363 1.05461 -1.00473 -1.05274 3.11995 1.06163 1.01532 -1.09517 3.12970 3.11442 1.00393 -1.05440 1.03842 3.14116 -1.06369 -1.03939 1.06335 -3.14150 3.14088 -1.03957 1.03876 0.00059 0.00062 0.00066 -0.00006 -0.00003 -0.00010 -0.00010 -0.00005 -0.00006 -0.00010 -0.00010 -0.00006 -0.00005 -0.00012 -0.00009 -0.00012 -0.00010 -0.00010 -0.00012 -0.00012 -0.00010 -0.00020 -0.00020 -0.00019 -0.00022 -0.00021 -0.00020 -0.00006 -0.00007 -0.00007 -0.00009 0.00008 0.00002 0.00007 0.00002 -0.00009 -0.00009 0.00007 0.00002 0.00008 0.00002 -0.00009 -0.00010 0.00007 0.00002 0.00008 0.00003 -0.00010 0.00010 -0.00001 -0.00005 -0.00001 -0.00005 0.00002 0.00010 -0.00005 -0.00001 -0.00005 -0.00001 0.00002 0.00011 -0.00001 -0.00005 -0.00001 -0.00005 0.00002 -0.00009 0.00000 0.00000 0.00000 0.00001 0.00008 -0.00009 0.00001 0.00000 0.00000 0.00001 0.00009 -0.00009 0.00000 0.00000 0.00000 0.00001 0.00009 0.00008 0.00014 0.00003 -0.00008 -0.00003 -0.00013 -0.00008 -0.00002 -0.00013 0.00009 0.00014 0.00004 0.00008 0.00013 0.00003 -0.00008 -0.00003 -0.00013 -0.00001 0.00003 0.00002 -0.00009 -0.00005 -0.00006 -0.00004 0.00001 0.00000 0.00001 -0.00003 -0.00004 0.00009 0.00005 0.00004 0.00003 0.00000 -0.00001 -0.00002 -0.00007 0.00004 0.00001 -0.00004 0.00007 0.00000 -0.00006 0.00005 0.00001 -0.00003 -0.00002 0.00009 0.00004 0.00006 0.00003 -0.00001 0.00000 -0.00001 0.00004 0.00002 -0.00009 -0.00004 -0.00006 -0.00003 0.00002 0.00000 0.00001 -0.00004 0.00007 -0.00002 -0.00007 0.00004 0.00000 -0.00005 0.00006 -0.00001 0.00001 0.00003 -0.00009 -0.00006 -0.00005 -0.00003 0.00000 0.00001 0.00001 -0.00004 -0.00002 0.00009 0.00004 0.00006 0.00003 -0.00002 0.00001 -0.00001 -0.00007 0.00004 0.00002 -0.00004 0.00007 0.00000 -0.00006 0.00005 0.00117 0.00117 0.00121 -0.00049 -0.00046 0.00024 0.00033 -0.00045 -0.00055 0.00028 0.00034 -0.00049 -0.00053 0.00022 0.00036 0.00016 0.00033 0.00032 0.00016 0.00015 0.00033 -0.00006 -0.00003 -0.00005 -0.00006 -0.00006 -0.00005 -0.00050 -0.00060 -0.00060 0.00027 -0.00010 -0.00008 -0.00019 -0.00009 0.00018 0.00028 -0.00021 -0.00008 -0.00003 -0.00010 0.00014 0.00023 -0.00005 -0.00015 -0.00007 -0.00009 0.00014 0.00026 -0.00034 -0.00023 -0.00041 -0.00013 0.00085 0.00024 -0.00021 -0.00037 -0.00018 -0.00031 0.00083 0.00022 -0.00029 -0.00022 -0.00026 -0.00022 0.00077 0.00032 -0.00135 -0.00121 -0.00026 -0.00017 0.00271 0.00028 -0.00141 -0.00128 -0.00029 -0.00004 0.00279 0.00027 -0.00135 -0.00140 -0.00015 -0.00011 0.00279 0.00083 0.00185 0.00002 -0.00058 0.00044 -0.00139 -0.00070 0.00043 -0.00143 0.00072 0.00185 -0.00001 0.00072 0.00164 -0.00019 -0.00064 0.00028 -0.00154 -0.00073 -0.00128 -0.00059 -0.00060 -0.00115 -0.00046 -0.00071 -0.00127 -0.00057 0.00064 0.00043 0.00110 0.00056 0.00035 0.00102 0.00061 0.00041 0.00107 -0.00005 -0.00172 0.00138 -0.00021 -0.00188 0.00122 -0.00010 -0.00177 0.00133 0.00068 0.00119 0.00048 0.00068 0.00119 0.00048 0.00067 0.00119 0.00047 -0.00057 -0.00093 -0.00030 -0.00047 -0.00083 -0.00020 -0.00056 -0.00092 -0.00029 -0.00017 -0.00196 0.00128 0.00003 -0.00176 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0.00084 0.00060 -0.00078 -0.00085 -0.00076 -0.00129 -0.00136 -0.00127 -0.00056 -0.00063 -0.00054 -0.00055 -0.00209 0.00107 0.00032 -0.00122 0.00194 0.00000 -0.00154 0.00162 -0.00071 -0.00077 -0.00099 -0.00134 -0.00140 -0.00162 -0.00052 -0.00058 -0.00080 0.00072 0.00077 0.00071 0.00133 0.00139 0.00132 0.00059 0.00065 0.00058 0.00045 -0.00126 0.00197 -0.00036 -0.00208 0.00115 -0.00003 -0.00175 0.00148 2.82701 2.82833 2.82902 2.93810 2.93895 2.94626 2.09480 2.93812 2.93800 2.94648 2.09479 2.93761 2.93727 2.94540 2.09483 2.09626 2.09504 2.09506 2.09635 2.09632 2.09533 2.09276 2.09286 2.09280 2.09274 2.09278 2.09280 1.91138 1.91066 1.91105 1.91198 1.89602 1.92238 1.89508 1.92254 1.91542 1.91281 1.89407 1.92238 1.89620 1.92244 1.91551 1.91187 1.89607 1.92176 1.89605 1.92226 1.91543 1.90564 1.92053 1.92324 1.91945 1.92354 1.87134 1.90558 1.92341 1.91995 1.92359 1.92024 1.87097 1.90556 1.92122 1.92333 1.92063 1.92275 1.87025 1.94359 1.88957 1.88972 1.92912 1.92905 1.88095 1.94376 1.88908 1.88959 1.92788 1.93007 1.88164 1.94345 1.88976 1.88911 1.92877 1.92937 1.88155 -1.04643 3.11252 1.07782 1.04896 -1.07528 -3.10998 1.04852 -1.07395 -3.10913 -1.04663 3.11409 1.07891 -1.04806 3.11128 1.07610 1.04753 -1.07632 -3.11150 1.05046 -3.12450 -1.06452 -1.01708 1.09115 -3.13206 -3.11546 -1.00724 1.05274 -1.05184 1.06327 3.12254 1.01627 3.13138 -1.09253 3.11417 -1.05390 1.00537 1.03796 3.13907 -1.06328 -1.04020 1.06090 -3.14144 3.14066 -1.04142 1.03942 -1.05043 3.12387 1.06437 1.01779 -1.09110 3.13258 3.11507 1.00618 -1.05331 1.05117 -3.12195 -1.06284 -1.01572 1.09435 -3.12973 -3.11437 -1.00430 1.05481 -1.04065 1.05910 3.14065 1.03803 3.13779 -1.06384 3.14098 -1.04245 1.03910 1.05257 -1.06242 -3.12198 -1.01610 -3.13110 1.09253 -3.11415 1.05403 -1.00553 -1.05203 3.12073 1.06234 1.01666 -1.09377 3.13102 3.11501 1.00457 -1.05382 1.03888 3.13990 -1.06173 -1.03975 1.06127 -3.14036 3.14085 -1.04131 1.04025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000662 0.000106 0.003515 0.000749 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.072130e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 8 9 10 5 6 8 11 5 7 9 12 6 7 10 13 14 15 16 17 18 19 20 21 22 23 24 25 1.4943 1.4949 1.4952 1.5551 1.5555 1.5592 1.1086 1.5551 1.5551 1.5593 1.1086 1.5549 1.5547 1.5588 1.1086 1.1094 1.1088 1.1088 1.1095 1.1095 1.1089 1.1078 1.1078 1.1078 1.1078 1.1078 1.1078 -DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 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 8 8 9 5 5 5 6 6 8 5 5 5 7 7 9 6 6 6 7 7 10 2 2 2 3 3 14 2 2 2 4 4 16 3 3 3 4 4 18 1 1 1 2 2 20 1 1 1 3 3 22 1 1 1 4 4 24 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 10 10 10 10 10 10 9 10 10 6 8 11 8 11 11 7 9 12 9 12 12 7 10 13 10 13 13 3 14 15 14 15 15 4 16 17 16 17 17 4 18 19 18 19 19 2 20 21 20 21 21 3 22 23 22 23 23 4 24 25 24 25 25 109.5679 109.5374 109.5516 109.5144 108.6208 110.1524 108.5733 110.1608 109.7832 109.5617 108.5206 110.151 108.6312 110.1498 109.7903 109.5136 108.627 110.1165 108.6243 110.1394 109.7857 109.1828 110.0446 110.1953 109.9884 110.2089 107.2038 109.1791 110.1991 110.0173 110.2188 110.0251 107.1844 109.1742 110.0817 110.2009 110.0483 110.1685 107.1502 111.3556 108.3337 108.3297 110.5542 110.5388 107.609 111.3634 108.2943 108.3351 110.4873 110.5974 107.6439 111.3467 108.3448 108.303 110.5318 110.5571 107.6387 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 6 6 6 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 5 6 6 6 11 11 11 7 7 7 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 5 7 7 7 12 12 12 7 7 7 10 10 10 13 13 13 6 6 6 10 10 10 13 13 13 6 6 6 7 7 7 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 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 2 20 21 2 20 21 3 22 23 3 22 23 4 24 25 4 24 25 3 14 15 3 14 15 3 14 15 4 16 17 4 16 17 4 16 17 1 20 21 1 20 21 1 20 21 2 14 15 2 14 15 2 14 15 4 18 19 4 18 19 4 18 19 1 22 23 1 22 23 1 22 23 2 16 17 2 16 17 2 16 17 3 18 19 3 18 19 3 18 19 1 24 25 1 24 25 1 24 -60.0365 178.1807 61.7246 60.1622 -61.6206 -178.0767 60.1442 -61.5342 -178.0132 -60.0458 178.2758 61.7968 -60.1142 178.129 61.6462 60.0945 -61.6623 -178.1451 60.2335 -178.9564 -60.9433 -58.1915 62.6186 -179.3683 -178.4633 -57.6532 60.3599 -60.3058 60.8834 178.8582 58.1488 179.3379 -62.6873 178.3961 -60.4148 57.56 59.4534 179.9385 -61.0163 -59.5645 60.9206 -180.0341 179.954 -59.561 59.4843 -60.2345 178.9211 60.9341 58.229 -62.6155 179.3975 178.4464 57.6019 -60.3851 60.2724 -178.8258 -60.8525 -58.1224 62.7794 -179.2473 -178.4077 -57.5059 60.4674 -59.5939 60.8016 179.8849 59.4566 179.8521 -61.0646 179.9647 -59.6399 59.4435 60.3488 -60.8283 -178.8199 -58.141 -179.3181 62.6903 -178.398 60.4248 -57.5667 -60.3177 178.7602 60.827 58.1737 -62.7484 179.3184 178.443 57.5208 -60.4124 59.4971 179.9752 -60.9452 -59.5525 60.9256 -179.9948 179.9591 -59.5627 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 0 122.10300000000001 AuxInfo=1/0/N:5,6,7,8,9,10,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)/rA:25NCCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s2s3;s2s4;s3s4;s1s2;s1s3;s1s4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.497368 0.000000 2.497637 2.504735 0.000000 2.497699 2.505008 2.505113 0.000000 2.939101 1.537824 1.537816 2.940097 0.000000 2.938985 1.537936 2.939761 1.537826 2.506190 0.000000 2.939065 2.939777 1.537963 1.537884 2.506274 2.506035 0.000000 1.478789 1.540853 2.901469 2.901721 2.504092 2.504180 3.509674 0.000000 1.478983 2.901318 1.540921 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3.43585 -0.55803 -0.19419 -0.26564 -0.13592 -0.50372 -0.52666 -1.67907 -1.23506 -0.16764 -0.80931 0.29060 -0.78240 -0.91637 -0.32626 -0.28815 -0.15109 -1.14353 1.63060 -0.87744 -1.31731 2.85597 -0.40094 0.32784 -1.45563 0.33094 0.59557 0.10380 0.45189 0.29114 -0.15017 -0.05647 -0.08299 -0.07382 -0.06895 -0.08111 0.03641 -0.04081 0.03283 0.03727 0.01380 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15943 0.83078 0.84354 0.70522 1.21514 0.89704 0.89707 0.41605 0.00028 0.00028 1.17428 0.81416 0.72162 0.55206 0.86955 0.86449 0.90057 0.01633 0.03842 0.14755 1.17428 0.81416 0.72163 0.55204 0.86953 0.87730 0.88777 0.01664 0.07757 0.10887 1.17428 0.81416 0.72166 0.55201 0.86956 0.90575 0.85930 0.01656 0.16321 0.02278 1.17426 0.81418 0.72209 0.62679 0.91083 0.89889 0.86531 0.24152 0.17520 0.05431 1.17426 0.81418 0.72208 0.62692 0.91080 0.87832 0.88587 0.24160 0.10134 0.12842 1.17426 0.81418 0.72206 0.62688 0.91077 0.86903 0.89515 0.24133 0.06793 0.16190 1.17429 0.81416 0.72984 0.62628 0.88089 0.93486 0.83466 0.12193 0.25558 0.12549 1.17429 0.81416 0.72981 0.62627 0.88080 0.89916 0.87027 0.12194 0.20916 0.17164 1.17429 0.81416 0.72982 0.62628 0.88074 0.82023 0.94937 0.12192 0.10671 0.27409 0.52310 0.27276 0.52316 0.27260 0.52314 0.27272 0.51998 0.27283 0.52023 0.26492 0.52023 0.26486 0.51998 0.27278 0.51996 0.27280 0.52023 0.26484 0.52078 0.25788 0.52078 0.25789 0.52078 0.25793 0.52074 0.25800 0.52079 0.25790 0.52076 0.25798 -1.5134 0.0015 -0.0006 1.5134 -67.1103 -59.7416 -59.7440 0.0068 -0.0046 0.0001 -4.9117 2.4570 2.4546 0.0068 -0.0046 0.0001 -15.2178 0.1859 0.1084 5.1590 0.0221 -0.0127 5.1595 -0.2039 -0.0948 -0.0003 -526.7703 -488.3276 -488.2543 0.0325 -0.0142 3.8053 0.0091 1.9044 -0.0036 -162.3305 -162.3394 -162.7582 0.0037 -1.8968 -3.8076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:5,6,7,8,9,10,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)/rA:25NCCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s2s3;s2s4;s3s4;s1s2;s1s3;s1s4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.522064 0.000000 2.522794 2.534935 0.000000 2.522328 2.535005 2.534422 0.000000 2.963663 1.555107 1.555086 2.976364 0.000000 2.964057 1.555495 2.975632 1.554855 2.540473 0.000000 2.964474 2.976359 1.555074 1.554655 2.540852 2.539568 0.000000 1.494272 1.559197 2.937090 2.935797 2.529406 2.528968 3.549880 0.000000 1.494896 2.935508 1.559319 2.936185 2.527899 3.549210 2.529644 2.442101 0.000000 1.495162 2.936376 2.936192 1.558802 3.549612 2.528978 2.528773 2.441859 2.442583 0.000000 3.474450 1.108611 3.505595 3.505667 2.198928 2.199378 3.989920 2.197773 3.934291 3.935254 0.000000 3.475237 3.505572 1.108597 3.505038 2.198881 3.989163 2.198855 3.936081 2.197961 3.935003 4.363076 0.000000 3.474900 3.505443 3.505056 1.108604 3.989916 2.198239 2.198357 3.934440 3.935354 2.197453 4.362874 4.362479 0.000000 3.359896 2.198162 2.197419 3.986191 1.109441 3.509754 3.509441 2.788113 2.785355 4.292147 2.525588 2.524348 5.040844 0.000000 3.974246 2.199583 2.199738 3.374703 1.108751 2.790993 2.791761 3.503389 3.502421 4.310538 2.544857 2.545178 4.212989 1.785453 0.000000 3.974263 2.199978 3.372869 2.199667 2.790655 1.108757 2.789638 3.503135 4.309438 3.503114 2.545753 4.210976 2.544858 3.802165 2.581947 0.000000 3.361544 2.198188 3.986117 2.197725 3.509484 1.109489 3.508673 2.787728 4.292769 2.788110 2.525086 5.040634 2.523975 4.363956 3.801786 1.785272 0.000000 3.363223 3.987177 2.198637 2.197837 3.510207 3.508878 1.109476 4.294178 2.790310 2.788723 5.041645 2.525168 2.524204 4.363878 3.802650 3.800449 4.363165 0.000000 3.974508 3.373342 2.199732 2.198946 2.791016 2.788864 1.108892 4.309882 3.503760 3.502673 4.211480 2.545632 2.544247 3.802024 2.582743 2.579348 3.799759 1.784978 0.000000 2.121655 2.207068 3.947260 3.322248 3.504489 2.781089 4.296812 1.107788 3.397385 2.677902 2.542784 4.989809 4.132514 3.803338 4.368363 3.803008 2.579864 5.009425 5.035736 0.000000 2.121647 2.206914 3.325176 3.946709 2.782376 3.504215 4.298304 1.107846 2.679153 3.397296 2.542088 4.136249 4.988840 2.581215 3.803833 4.368367 3.802468 5.011131 5.037521 1.788032 0.000000 2.121692 3.320231 2.206325 3.945827 2.777907 4.295129 3.504152 2.677139 1.107795 3.397587 4.130542 2.542490 4.988657 2.574862 3.799940 5.034233 5.007134 3.805280 4.367935 3.671152 2.434463 0.000000 2.122235 3.946850 2.207749 3.325058 3.503738 4.298203 2.783947 3.397240 1.107816 2.680242 4.988977 2.542915 4.136430 3.800191 4.368581 5.037701 5.010089 2.585143 3.806027 4.223621 3.671863 1.788411 0.000000 2.122594 3.946814 3.322986 2.206455 4.296997 3.503912 2.780944 3.397210 2.679318 1.107818 4.989228 4.133586 2.542144 5.007741 5.037066 4.367909 3.802912 2.580996 3.802802 3.671562 4.223847 3.673373 2.437569 0.000000 2.122053 3.323401 3.946733 2.206778 4.297199 2.781665 3.503896 2.677898 3.397590 1.107818 4.134134 4.989068 2.542234 5.008219 5.037198 3.803598 2.580888 3.803459 4.367573 2.434179 3.671261 4.223552 3.673336 1.788372 0.000000 1.6937604 1.6847208 1.6843912 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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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= 4095 NPrTT= 20355 LenC2= 4057 LenP2D= 15131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.70D-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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -405.920139748074 -405.964201389800 -0.044061641726 -406.130817677007 -0.166616287207 -406.131918926335 -0.001101249328 -406.132959641534 -0.001040715200 -406.133016648991 -0.000057007457 -406.133026744530 -0.000010095539 -406.132966543849 0.000060200681 -406.132966733770 -0.000000189921 -406.132966730258 0.000000003512 -406.132966741162 -0.000000010905 -406.132966741489 -0.000000000327 -406.132966741526 -0.000000000037 -406.132966741531 -0.000000000005 -406.132966742 14 4.044736375232e+02 -2.149358787967e+03 7.356265199173e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 939524096 MDV= 903196367 LenX= 903196367 LenY= 903179026 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. -5.95426484e-01 6.04384919e-04 -2.37757005e-04 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 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 0.008327861 0.000340815 -0.000247917 -0.003239554 0.000427907 -0.000681480 -0.003322174 0.000347700 0.000510987 -0.002977197 -0.000362581 0.000155975 0.000387910 0.002472069 -0.000410647 0.000271546 -0.001759268 -0.001718600 0.000598174 -0.000932308 0.002213087 0.001571595 0.002557317 -0.007042660 0.001549664 0.004813289 0.006026197 0.001249871 -0.007856743 0.001167919 -0.001734206 0.002911445 -0.007515007 -0.001764436 0.005093296 0.006337856 -0.001760621 -0.007992450 0.001232699 0.002320524 0.007594176 -0.001132708 -0.007520412 0.000087566 -0.000006087 -0.007543364 -0.000061009 -0.000076608 0.002309894 -0.004865639 -0.005991405 0.002230168 -0.002825904 0.007204850 -0.007609877 -0.000092342 0.000111952 0.002800435 -0.006027004 -0.003259118 0.002787857 0.006658637 0.001671914 0.002712174 0.005855569 -0.003701969 0.002804387 -0.004734209 0.004862381 0.002769348 0.000194253 0.006908310 0.002780435 -0.001844580 -0.006619921 0.008327861 0.004009142 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -406.136512937959 -406.136532068834 -0.000019130875 -406.136531352715 0.000000716119 -406.136535224579 -0.000003871864 -406.136535244635 -0.000000020056 -406.136535245398 -0.000000000763 -406.136535245514 -0.000000000116 -406.136535245512 0.000000000002 -406.136535246 8 4.039324799215e+02 -2.136118270647e+03 7.293623416603e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 939524096 MDV= 903196367 LenX= 903196367 LenY= 903179026 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 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 -13.975415 -9.905486 -9.905477 -9.905447 -9.893028 -9.893017 -9.892966 -9.885266 -9.885264 -9.885251 -0.841697 -0.732653 -0.692597 -0.692475 -0.600995 -0.600924 -0.536279 -0.524432 -0.524388 -0.463720 -0.406646 -0.405077 -0.405044 -0.388937 -0.369944 -0.369879 -0.354610 -0.342375 -0.342343 -0.299036 -0.298025 -0.297883 -0.282224 -0.282143 -0.280623 -0.244952 -0.244895 -0.146576 0.078901 0.097465 0.107338 0.107393 0.111896 0.111967 0.130621 0.140639 0.140696 0.148203 0.157551 0.157776 0.172099 0.180743 0.188643 0.188683 0.199981 0.209986 0.210110 0.220959 0.221007 0.221091 0.231749 0.231778 0.274155 0.274728 0.274809 0.294373 0.294408 0.303076 0.325311 0.325338 0.350533 0.361478 0.361578 0.402189 0.404605 0.404791 0.443818 0.458003 0.458120 0.460215 0.479629 0.497828 0.497869 0.507739 0.507880 0.508588 0.540757 0.584123 0.584257 0.664074 0.723326 0.747708 0.747805 0.824700 0.843099 0.884123 0.884239 0.951651 0.954882 0.954981 1.039587 1.039628 1.045237 1.045352 1.065638 1.139640 1.152185 1.152316 1.185851 1.186124 1.202404 1.202781 1.244873 1.245096 1.254799 1.375556 1.375786 1.480429 1.480687 1.624785 22.444003 22.585904 22.586015 22.603603 22.671756 22.671803 22.683001 22.686025 22.686192 31.560599 22.048903 15.957281 15.957916 15.958095 15.958565 15.959123 15.959073 15.957240 15.957245 15.958693 1.573610 1.487736 1.401470 1.401466 1.467414 1.467354 1.439801 1.341216 1.341058 1.013187 1.087587 1.080074 1.080131 1.119424 1.203055 1.203338 1.118968 1.100012 1.100124 1.278806 1.324683 1.324951 1.293278 1.293543 1.272719 1.349101 1.349186 1.780816 1.139591 1.378834 1.083185 1.082804 1.146099 1.145979 1.105541 1.245901 1.245084 0.885044 1.448710 1.449295 1.419537 1.526644 1.330326 1.330536 1.388030 1.108044 1.109201 1.194861 1.575052 1.564627 1.615427 1.614728 1.614254 1.436830 1.437583 0.926091 0.927194 1.143457 1.542525 1.542343 2.047285 2.183589 2.185189 2.394045 1.909459 1.911134 2.713754 2.443813 2.443681 1.390961 2.087600 1.874860 1.874489 2.130295 2.129172 2.106042 2.356839 1.990959 1.990795 1.168106 2.500442 1.568634 1.568452 2.477770 2.948690 2.432035 2.432095 3.060119 2.967133 2.966117 3.140817 3.140631 3.137359 3.137428 2.905446 2.771810 2.815935 2.816003 2.709405 2.710002 2.724042 2.732631 2.725223 2.725538 2.847961 2.828791 2.829031 2.972056 2.972048 4.224465 57.419908 57.416074 57.416081 57.394647 57.405546 57.405553 57.354104 57.385722 57.385693 80.072362 4.039324799215D+02 PT345.700S 2017-07-10T21:53:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 0.035174 -0.099035 -0.099789 -0.099259 -0.483382 -0.483797 -0.483496 -0.497971 -0.497495 -0.497609 0.204134 0.204239 0.204140 0.207199 0.214851 0.214908 0.207245 0.207239 0.214923 0.221343 0.221324 0.221285 0.221266 0.221310 0.221254 0.00000 -9.89302 -9.89297 -9.88527 -9.88526 -9.88525 -0.84170 -0.73265 -0.69260 -0.69248 -0.60099 -0.60092 -0.53628 -0.52443 -0.52439 -0.46372 -0.40665 -0.40508 -0.40504 -0.38894 -0.36994 -0.36988 -0.35461 -0.34238 -0.34234 -0.29904 -0.29802 -0.29788 -0.28222 -0.28214 -0.28062 -0.24495 -0.24489 -0.14658 0.07890 0.09747 0.10734 0.10739 0.11190 0.11197 0.13062 0.14064 0.14070 0.14820 0.15755 0.15778 0.17210 0.18074 0.18864 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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|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 -13.97541 -9.90549 -9.90548 -9.90545 -9.89303 -9.89302 -9.89297 -9.88527 -9.88526 -9.88525 -0.84170 -0.73265 -0.69260 -0.69248 -0.60099 -0.60092 -0.53628 -0.52443 -0.52439 -0.46372 -0.40665 -0.40508 -0.40504 -0.38894 -0.36994 -0.36988 -0.35461 -0.34238 -0.34234 -0.29904 -0.29802 -0.29788 -0.28222 -0.28214 -0.28062 -0.24495 -0.24489 -0.14658 0.07890 0.09747 0.10734 0.10739 0.11190 0.11197 0.13062 0.14064 0.14070 0.14820 0.15755 0.15778 0.17210 0.18074 0.18864 0.18868 0.19998 0.20999 0.21011 0.22096 0.22101 0.22109 0.23175 0.23178 0.27415 0.27473 0.27481 0.29437 0.29441 0.30308 0.32531 0.32534 0.35053 0.36148 0.36158 0.40219 0.40460 0.40479 0.44382 0.45800 0.45812 0.46022 0.47963 0.49783 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1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 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0.26816 0.51646 0.26858 0.51644 0.26810 0.51644 0.26838 0.51644 0.26835 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 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 0.018529 -0.091277 -0.091982 -0.091419 -0.464702 -0.465006 -0.464501 -0.482192 -0.481402 -0.481438 0.194546 0.194646 0.194609 0.199598 0.207126 0.207054 0.199689 0.199826 0.206881 0.215227 0.215389 0.214956 0.215457 0.215178 0.215210 0.00000 -5.90689316e-01 -3.62316442e-05 -1.84304941e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5014 -0.0001 -0.0005 1.5014 -67.2723 -59.9076 -59.9101 0.0054 -0.0073 -0.0009 -4.9090 2.4557 2.4533 0.0054 -0.0073 -0.0009 -14.9962 0.5871 0.3041 5.3493 0.0123 -0.0201 5.3517 -0.6133 -0.2991 0.0006 -536.5878 -500.5073 -500.2784 -0.0107 0.0627 4.3850 0.0245 2.2698 -0.0076 -165.9650 -165.9367 -166.7869 -0.0010 -2.1901 -4.4211 0 -406.1365352 8.263E-9 2.872E-4 -3.6496997,1.825754,1.8239458,0.0040466,-0.0054364,-0.0006612 C01 [X(C9H15N1)] -0.5906893 -0.0000362 -0.0001843 @ 0.001125319 0.000061780 -0.000031609 -0.000059325 -0.000047254 0.000145220 -0.000065379 -0.000104086 -0.000099258 -0.000036964 0.000150383 -0.000006202 0.000007757 0.000024367 -0.000018963 0.000012048 -0.000043040 -0.000005249 0.000055844 0.000010592 0.000020433 -0.000195434 0.000420093 -0.001071256 -0.000185611 0.000738597 0.000910052 -0.000229112 -0.001213847 0.000164414 0.000036404 -0.000041710 0.000081938 0.000068917 -0.000043138 -0.000066197 0.000074401 0.000070399 -0.000001331 -0.000037290 -0.000115862 0.000016656 0.000093219 -0.000009627 0.000007567 0.000097070 -0.000022366 0.000022431 -0.000033119 0.000067939 0.000095439 -0.000014422 0.000045319 -0.000097054 0.000108854 -0.000007805 0.000023368 -0.000152648 -0.000015694 0.000206682 -0.000149486 -0.000139884 0.000143216 -0.000147366 -0.000157917 -0.000132290 -0.000122925 -0.000061917 -0.000234691 -0.000123448 0.000212660 -0.000107830 -0.000127305 0.000222018 0.000034513 122.10300000000001 AuxInfo=1/0/N:5,6,7,8,9,10,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)/rA:25NCCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s2s3;s2s4;s3s4;s1s2;s1s3;s1s4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000136106 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.10300000000001 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)/rA:25NCCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s2s3;s2s4;s3s4;s1s2;s1s3;s1s4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24022.inp" -scrdir="/scratch/" chk=000136106-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000136106 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 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 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 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 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| 0.001293 0.000306 0.006499 0.002082 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.079427e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 596.6869405636 130 300 130 38 38 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 25 25 25 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 0 122.10300000000001 AuxInfo=1/0/N:5,6,7,8,9,10,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)/rA:25NCCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s2s3;s2s4;s3s4;s1s2;s1s3;s1s4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.522064 0.000000 2.522794 2.534935 0.000000 2.522327 2.535004 2.534421 0.000000 2.963663 1.555108 1.555086 2.976363 0.000000 2.964057 1.555496 2.975632 1.554855 2.540474 0.000000 2.964474 2.976359 1.555074 1.554655 2.540852 2.539568 0.000000 1.494273 1.559197 2.937090 2.935796 2.529407 2.528968 3.549880 0.000000 1.494896 2.935507 1.559319 2.936185 2.527899 3.549210 2.529644 2.442101 0.000000 1.495162 2.936375 2.936192 1.558801 3.549612 2.528978 2.528773 2.441859 2.442583 0.000000 3.474450 1.108611 3.505595 3.505666 2.198928 2.199378 3.989920 2.197772 3.934291 3.935253 0.000000 3.475238 3.505573 1.108598 3.505038 2.198881 3.989163 2.198855 3.936081 2.197962 3.935003 4.363076 0.000000 3.474900 3.505444 3.505056 1.108605 3.989917 2.198240 2.198357 3.934441 3.935355 2.197452 4.362874 4.362479 0.000000 3.359896 2.198162 2.197419 3.986190 1.109441 3.509754 3.509441 2.788113 2.785355 4.292147 2.525588 2.524348 5.040844 0.000000 3.974246 2.199583 2.199739 3.374703 1.108751 2.790993 2.791762 3.503389 3.502421 4.310538 2.544856 2.545178 4.212990 1.785452 0.000000 3.974262 2.199978 3.372869 2.199667 2.790656 1.108756 2.789637 3.503135 4.309437 3.503113 2.545753 4.210976 2.544858 3.802165 2.581947 0.000000 3.361544 2.198188 3.986116 2.197724 3.509484 1.109488 3.508672 2.787728 4.292769 2.788109 2.525086 5.040634 2.523976 4.363956 3.801786 1.785272 0.000000 3.363222 3.987177 2.198636 2.197837 3.510207 3.508878 1.109475 4.294178 2.790310 2.788723 5.041644 2.525168 2.524204 4.363878 3.802651 3.800448 4.363164 0.000000 3.974507 3.373341 2.199731 2.198946 2.791016 2.788863 1.108892 4.309882 3.503759 3.502672 4.211479 2.545632 2.544247 3.802023 2.582743 2.579347 3.799758 1.784977 0.000000 2.121655 2.207068 3.947260 3.322247 3.504489 2.781089 4.296811 1.107788 3.397384 2.677902 2.542783 4.989809 4.132514 3.803338 4.368363 3.803008 2.579864 5.009424 5.035735 0.000000 2.121647 2.206914 3.325176 3.946709 2.782376 3.504215 4.298304 1.107846 2.679152 3.397296 2.542088 4.136249 4.988840 2.581215 3.803833 4.368367 3.802468 5.011131 5.037521 1.788032 0.000000 2.121693 3.320231 2.206325 3.945826 2.777907 4.295129 3.504152 2.677140 1.107795 3.397588 4.130541 2.542490 4.988658 2.574862 3.799940 5.034232 5.007133 3.805280 4.367934 3.671152 2.434463 0.000000 2.122235 3.946850 2.207749 3.325057 3.503738 4.298203 2.783946 3.397240 1.107816 2.680242 4.988977 2.542914 4.136429 3.800191 4.368581 5.037700 5.010089 2.585143 3.806026 4.223620 3.671863 1.788411 0.000000 2.122593 3.946814 3.322985 2.206455 4.296997 3.503912 2.780943 3.397210 2.679317 1.107818 4.989228 4.133585 2.542144 5.007741 5.037067 4.367909 3.802912 2.580995 3.802802 3.671563 4.223847 3.673373 2.437568 0.000000 2.122052 3.323402 3.946733 2.206777 4.297199 2.781665 3.503896 2.677899 3.397589 1.107817 4.134134 4.989067 2.542234 5.008219 5.037199 3.803598 2.580888 3.803459 4.367573 2.434180 3.671262 4.223552 3.673335 1.788372 0.000000 C9H15N 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 0 122.10300000000001 AuxInfo=1/0/N:5,6,7,8,9,10,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)/rA:25NCCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;s2s3;s2s4;s3s4;s1s2;s1s3;s1s4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.6937605 1.6847210 1.6843914 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= 4095 NPrTT= 20355 LenC2= 4057 LenP2D= 15131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.70D-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= 129 129 129 130 130 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -405.939014088046 -405.979379723013 -0.040365634967 -406.134398921122 -0.155019198109 -406.135362102948 -0.000963181826 -406.136411133707 -0.001049030759 -406.136468515090 -0.000057381383 -406.136479236864 -0.000010721773 -406.136508685290 -0.000029448426 -406.136509323131 -0.000000637841 -406.136509319557 0.000000003573 -406.136509330378 -0.000000010821 -406.136509330770 -0.000000000392 -406.136509330823 -0.000000000053 -406.136509330833 -0.000000000010 -406.136509331 14 4.039326871915e+02 -2.136118664623e+03 7.293625275371e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451930. IVT= 71080 IEndB= 71080 NGot= 939524096 MDV= 903196147 LenX= 903196147 LenY= 903178806 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37388058. 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 4.48D-15 1.28D-09 XBig12= 8.14D+01 2.66D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.48D-15 1.28D-09 XBig12= 8.13D+00 6.32D-01. 75 vectors produced by pass 2 Test12= 4.48D-15 1.28D-09 XBig12= 9.14D-03 1.52D-02. 75 vectors produced by pass 3 Test12= 4.48D-15 1.28D-09 XBig12= 2.17D-06 2.34D-04. 35 vectors produced by pass 4 Test12= 4.48D-15 1.28D-09 XBig12= 2.05D-10 1.92D-06. 3 vectors produced by pass 5 Test12= 4.48D-15 1.28D-09 XBig12= 4.57D-14 3.40D-08. 1 vectors produced by pass 6 Test12= 4.48D-15 1.28D-09 XBig12= 1.12D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 339 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.989 -0.001 92.973 -0.033 0.062 87.884 152.178 -0.001 152.138 -0.046 0.092 144.171 (Enter /mnt/data/applications/G09/g09/l716.exe) PT931.200S 2017-07-10T21:57:18.000+02:00 -13.97539 -9.90547 -9.90546 -9.90544 -9.89302 -9.89302 -9.89297 -9.88527 -9.88527 -9.88526 -0.84168 -0.73266 -0.69260 -0.69247 -0.60099 -0.60092 -0.53628 -0.52443 -0.52438 -0.46372 -0.40666 -0.40506 -0.40504 -0.38894 -0.36995 -0.36987 -0.35461 -0.34237 -0.34235 -0.29903 -0.29802 -0.29788 -0.28222 -0.28215 -0.28062 -0.24495 -0.24489 -0.14657 0.07891 0.09746 0.10734 0.10740 0.11190 0.11198 0.13062 0.14064 0.14070 0.14820 0.15755 0.15778 0.17210 0.18075 0.18865 0.18869 0.19998 0.21000 0.21012 0.22095 0.22101 0.22111 0.23175 0.23178 0.27416 0.27473 0.27481 0.29438 0.29442 0.30308 0.32532 0.32534 0.35053 0.36149 0.36158 0.40219 0.40463 0.40483 0.44381 0.45800 0.45812 0.46020 0.47965 0.49784 0.49789 0.50775 0.50789 0.50859 0.54076 0.58413 0.58425 0.66408 0.72333 0.74777 0.74781 0.82476 0.84308 0.88413 0.88426 0.95163 0.95493 0.95499 1.03961 1.03963 1.04523 1.04533 1.06565 1.13962 1.15220 1.15233 1.18585 1.18612 1.20240 1.20276 1.24486 1.24515 1.25483 1.37556 1.37577 1.48043 1.48070 1.62476 22.44401 22.58591 22.58603 22.60361 22.67176 22.67181 22.68300 22.68603 22.68619 31.56062 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 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 0.018585 -0.091649 -0.091251 -0.091472 -0.464969 -0.464718 -0.464772 -0.481803 -0.481527 -0.481556 0.194516 0.194517 0.194657 0.199613 0.207232 0.207045 0.199660 0.199832 0.206899 0.215145 0.215301 0.214917 0.215408 0.215179 0.215213 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N C C C C C C C C C 0.018585 0.102866 0.103266 0.103185 -0.058124 -0.058013 -0.058041 -0.051357 -0.051201 -0.051165 0.00000 -5.09614556e-03 8.38041314e-03 -5.90765981e-01 9.29892114e+01 -1.36306496e-03 9.29728457e+01 -3.26592475e-02 6.19361577e-02 8.78837968e+01 -26.2565 -23.1385 -20.7481 -0.0004 0.0002 0.0006 301.8707 305.4394 310.5611 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 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 301.8685 305.4086 310.5455 396.5902 397.3400 411.4822 443.5560 449.7674 573.5028 652.8654 655.3662 749.2616 757.1522 788.4813 791.7325 878.9463 879.6944 892.5090 913.0972 915.4441 924.5147 983.6723 985.3218 1021.2206 1035.2762 1037.6573 1055.1054 1091.8901 1103.8689 1105.0676 1106.1137 1132.6357 1177.3775 1177.6414 1265.8624 1266.9467 1280.2523 1287.6856 1297.4525 1297.9422 1318.0454 1318.6244 1319.6217 1338.5746 1340.2517 1347.1613 1356.3025 1356.9510 1446.8958 1448.3623 1456.1017 1460.6996 1461.5079 1478.2482 2954.5006 2956.0270 2956.3060 2964.7666 2965.5539 2969.7629 2988.7086 2989.1466 3001.1775 3011.8938 3012.2737 3019.8650 3026.4731 3034.4547 3034.9716 1.9090 2.0024 1.9972 4.6458 4.5905 1.8392 1.6989 1.7100 3.9139 3.7307 3.7135 4.7520 3.5643 2.9330 2.9231 1.5740 1.5766 1.6434 2.1270 2.1048 2.5345 2.1577 2.1382 5.1302 2.1734 2.1620 1.6157 1.6495 1.3577 1.2149 1.1036 1.0848 1.1956 1.1943 1.8523 1.8499 1.8694 1.7625 1.5797 1.5906 1.3152 1.3103 1.3092 1.5242 1.5317 1.3142 1.5016 1.5050 1.0808 1.0803 1.0974 1.0898 1.0897 1.0920 1.0639 1.0604 1.0602 1.0603 1.0603 1.0642 1.0826 1.0826 1.0822 1.1036 1.1036 1.1026 1.1048 1.1046 1.1046 0.1025 0.1100 0.1135 0.4305 0.4270 0.1835 0.1969 0.2038 0.7585 0.9369 0.9397 1.5718 1.2039 1.0744 1.0796 0.7164 0.7188 0.7713 1.0448 1.0393 1.2763 1.2301 1.2231 3.1523 1.3725 1.3715 1.0598 1.1587 0.9747 0.8741 0.7955 0.8200 0.9765 0.9758 1.7488 1.7495 1.8053 1.7219 1.5667 1.5788 1.3461 1.3423 1.3433 1.6091 1.6211 1.4053 1.6275 1.6328 1.3331 1.3352 1.3709 1.3700 1.3714 1.4060 5.4716 5.4593 5.4595 5.4909 5.4939 5.5297 5.6975 5.6991 5.7428 5.8984 5.8999 5.9246 5.9623 5.9928 5.9947 0.0025 0.3639 0.3697 0.2754 0.2946 0.4748 0.1452 0.1658 9.9538 0.3730 0.3538 4.9572 17.0601 0.4478 0.4090 0.0812 0.0614 0.0022 1.3557 1.3617 20.8715 13.5905 13.6176 0.1675 10.2946 10.2901 0.0030 2.8359 2.6579 1.8460 0.9329 0.0012 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