Gaussian 09 GINC-KIMIK2124 CBGUSER 000046829 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 134.1137 0 1 AuxInfo=1/0/N:11,10,9,7,6,4,8,3,2,5,1/rA:30NCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s2;s2;s3s6;s1s3;s5;s1;s9;s2;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10155.inp" -scrdir="/scratch/" chk=000046829.chk nprocshared=8 mem=31GB #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 000046829 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 5 8 10 4 5 6 12 4 7 8 13 14 15 9 16 7 17 18 19 20 21 22 11 23 24 25 26 27 28 29 30 1.4805 1.4749 1.4628 1.5269 1.5579 1.5409 1.0926 1.5234 1.5362 1.5416 1.0946 1.0947 1.0968 1.5355 1.1 1.5364 1.0969 1.0931 1.095 1.0965 1.0972 1.0984 1.5133 1.0953 1.0952 1.0965 1.0935 1.0957 1.0947 1.0936 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 8 4 4 4 5 5 6 4 4 4 7 7 8 2 2 2 3 3 14 1 1 1 2 2 9 2 2 2 7 7 17 3 3 3 6 6 19 1 1 1 3 3 21 5 5 5 11 11 23 1 1 1 25 25 26 9 9 9 28 28 29 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 11 11 11 11 11 11 8 10 10 5 6 12 6 12 12 7 8 13 8 13 13 3 14 15 14 15 15 2 9 16 9 16 16 7 17 18 17 18 18 6 19 20 19 20 20 3 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 112.7119 113.1539 110.044 108.8362 101.7929 109.1023 113.0377 112.0692 111.427 102.4544 108.705 112.1281 111.6532 111.7039 109.9823 99.636 113.2145 111.2024 113.2544 111.1133 108.2935 111.3556 111.7844 108.3732 109.7821 107.3609 108.0159 105.0552 109.8236 113.8288 109.1808 111.8532 107.0583 104.8495 112.6822 110.2759 112.1223 109.4059 107.4954 113.0513 108.9015 110.369 108.4341 108.6743 107.2288 111.0944 110.1565 112.0931 106.6922 110.0593 106.5043 110.5356 111.7325 112.0116 105.4913 107.9952 108.7988 111.9336 112.1907 109.6253 108.9971 107.4762 106.3606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 10 10 10 5 5 5 10 10 10 5 5 5 8 8 8 5 5 5 6 6 6 12 12 12 4 4 4 6 6 6 12 12 12 4 4 4 5 5 5 12 12 12 7 7 7 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 1 1 1 2 2 2 16 16 16 2 2 2 17 17 17 18 18 18 5 5 5 23 23 23 24 24 24 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 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 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 2 9 16 2 9 16 3 21 22 3 21 22 25 26 27 25 26 27 3 14 15 3 14 15 3 14 15 1 9 16 1 9 16 1 9 16 7 17 18 7 17 18 7 17 18 2 14 15 2 14 15 2 14 15 6 19 20 6 19 20 6 19 20 1 21 22 1 21 22 1 21 22 11 23 24 11 23 24 11 23 24 3 19 20 3 19 20 3 19 20 28 29 30 28 29 30 28 29 30 45.9616 169.1648 -71.9081 171.6303 -65.1666 53.7606 -45.9905 -166.584 75.9591 -173.3233 66.0832 -51.3737 -177.1641 65.6838 -56.6818 -50.0776 -167.2297 70.4048 70.9979 -49.5703 -171.7594 -48.5808 -169.149 68.6619 -166.4365 72.9952 -49.1939 -61.4841 174.1763 56.9949 50.8323 -73.5073 169.3114 177.7576 53.418 -63.7634 30.618 -86.6803 153.3136 -85.9458 156.7559 36.7498 146.7901 29.4918 -90.5143 48.2896 168.8288 -69.0199 -69.9871 50.5521 172.7034 168.1999 -71.2609 50.8904 -29.3398 -151.5526 88.3312 86.8305 -35.3824 -155.4985 -149.545 88.2421 -31.874 60.5046 -178.6362 -62.391 -51.7914 69.0678 -174.687 -176.3838 -55.5246 60.7206 177.2449 59.2403 -59.1583 -58.6648 -176.6694 64.932 58.1062 -59.8984 -178.297 -0.8717 121.7049 -119.1339 116.8638 -120.5597 -1.3985 -124.8328 -2.2562 116.905 -47.13 75.7749 -166.293 72.9533 -164.1419 -46.2097 -171.8813 -48.9765 68.9557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 5460 NPrTT= 26853 LenC2= 5358 LenP2D= 18898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.19D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00292 0.00342 0.00408 0.00723 0.00884 0.01049 0.01454 0.01751 0.02251 0.02720 0.03505 0.03545 0.03741 0.04275 0.04445 0.04634 0.04699 0.04850 0.04966 0.05115 0.05192 0.05465 0.05561 0.05609 0.05708 0.05942 0.06367 0.06727 0.06841 0.07012 0.07033 0.07127 0.07419 0.07455 0.08156 0.08569 0.08829 0.09358 0.09761 0.09993 0.12504 0.13560 0.14755 0.15688 0.15929 0.16000 0.16005 0.16080 0.16318 0.17035 0.17602 0.20912 0.23478 0.25284 0.25926 0.26396 0.27515 0.27842 0.28258 0.28876 0.30847 0.32005 0.32813 0.33774 0.33846 0.33982 0.34026 0.34049 0.34060 0.34078 0.34136 0.34158 0.34218 0.34247 0.34261 0.34276 0.34350 0.34353 0.34465 0.34507 0.34971 0.35764 0.36521 0.38348 RFO step: Lambda=-3.16544803D-07. 1 2 0.00081554 0.00000085 0.00000127 0.00000096 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 2.82844 2.81206 2.79109 2.92907 2.94838 2.94824 2.08575 2.92652 2.94582 2.92057 2.08952 2.09097 2.09154 2.93209 2.12912 2.96596 2.09079 2.08490 2.08626 2.09028 2.09335 2.12213 2.92012 2.08985 2.09269 2.08824 2.08293 2.11805 2.09209 2.08688 2.08877 1.97652 2.00073 1.92743 1.90731 1.78539 1.95447 1.95829 1.89746 1.95934 1.79115 1.88455 1.97786 1.93767 1.96632 1.90320 1.74225 1.97575 1.93756 1.97377 1.94238 1.89025 1.90402 1.93687 1.92162 1.96815 1.86339 1.86797 1.83292 1.92059 1.95018 1.93727 1.94358 1.88005 1.82818 1.93812 1.92711 1.94316 1.94166 1.88610 1.95125 1.87729 1.94817 1.91961 1.89596 1.86981 1.98987 1.90324 1.90138 1.88278 1.92362 1.85826 1.89978 1.94169 1.97572 1.87514 1.87977 1.88817 1.93973 1.95806 1.92899 1.88143 1.87833 1.87403 0.86705 3.04588 -1.17242 3.10020 -1.00415 1.06074 -0.88076 -2.98984 1.24703 3.13174 1.02266 -1.02366 -3.10340 1.11685 -1.01372 -0.84564 -2.90858 1.24404 1.24267 -0.86009 -2.99030 -0.83559 -2.93836 1.21462 -2.93707 1.24335 -0.88686 -1.09421 3.02855 0.98191 0.87337 -1.28706 2.94948 3.05104 0.89061 -1.15603 0.52040 -1.56569 2.62978 -1.52161 2.67549 0.58777 2.61848 0.53240 -1.55532 0.83488 2.93909 -1.21173 -1.21294 0.89127 3.02363 2.96020 -1.21878 0.91359 -0.51309 -2.61255 1.57883 1.49656 -0.60290 -2.69470 -2.64625 1.53747 -0.55433 1.08218 -3.11671 -1.07535 -0.86856 1.21574 -3.02608 -3.04503 -0.96073 1.08063 3.14106 1.03590 -0.98559 -0.99995 -3.10512 1.15657 1.04398 -1.06119 -3.08268 -0.00517 2.09093 -2.08734 2.06975 -2.11733 -0.01242 -2.11889 -0.02279 2.08212 -0.89539 1.21248 -2.97974 1.22117 -2.95415 -0.86319 -3.03983 -0.93196 1.15900 0.00013 -0.00010 -0.00006 0.00007 0.00001 0.00005 -0.00003 0.00002 0.00001 0.00002 0.00001 0.00004 0.00005 0.00007 0.00000 0.00003 0.00008 0.00000 0.00003 0.00008 0.00003 0.00001 -0.00003 0.00006 0.00000 0.00007 0.00004 0.00001 0.00001 0.00004 0.00009 0.00002 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00007 0.00003 0.00000 -0.00007 -0.00004 0.00001 0.00005 0.00004 0.00001 -0.00006 -0.00002 -0.00001 0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00005 -0.00002 -0.00004 0.00003 -0.00004 -0.00014 0.00008 0.00005 -0.00005 -0.00006 0.00002 -0.00005 0.00002 -0.00003 -0.00003 -0.00001 -0.00006 -0.00009 0.00010 -0.00001 -0.00002 -0.00004 0.00000 -0.00005 -0.00007 0.00012 0.00005 -0.00007 -0.00002 0.00001 -0.00008 -0.00008 -0.00004 0.00003 0.00004 -0.00018 0.00005 0.00000 -0.00002 -0.00014 -0.00014 0.00031 -0.00004 -0.00004 0.00004 0.00000 -0.00003 -0.00005 0.00008 0.00006 0.00003 0.00005 0.00003 -0.00005 -0.00010 0.00003 0.00015 0.00000 -0.00018 0.00007 -0.00008 0.00003 -0.00011 0.00014 -0.00009 0.00017 -0.00014 0.00001 0.00017 -0.00009 0.00014 -0.00008 -0.00015 0.00003 0.00019 -0.00003 -0.00025 0.00003 0.00001 0.00013 -0.00015 0.00016 -0.00008 -0.00004 -0.00003 0.00006 -0.00002 0.00007 -0.00021 0.00002 0.00006 0.00007 0.00018 0.00007 0.00004 -0.00010 -0.00028 -0.00007 -0.00017 -0.00017 -0.00011 -0.00021 -0.00022 0.00009 0.00025 0.00013 0.00025 0.00041 0.00029 -0.00009 0.00014 0.00002 -0.00013 0.00010 -0.00001 -0.00009 -0.00018 -0.00011 0.00008 -0.00001 0.00006 0.00020 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-0.00009 0.00005 0.00026 0.00025 -0.00035 0.00028 -0.00002 -0.00042 -0.00034 -0.00008 -0.00037 0.00013 0.00039 0.00010 0.00050 0.00090 0.00079 0.00002 0.00041 0.00030 -0.00005 0.00049 0.00016 0.00047 0.00101 0.00068 0.00004 -0.00006 0.00007 0.00006 -0.00005 0.00008 0.00025 0.00015 0.00028 0.00013 -0.00019 -0.00011 0.00013 -0.00019 -0.00011 0.00031 -0.00001 0.00007 -0.00030 -0.00010 -0.00015 -0.00030 -0.00010 -0.00015 -0.00069 -0.00049 -0.00054 0.00024 0.00023 0.00018 0.00009 0.00008 0.00003 0.00008 0.00007 0.00002 -0.00044 -0.00121 -0.00112 -0.00023 -0.00100 -0.00091 -0.00040 -0.00117 -0.00108 -0.00030 -0.00052 -0.00057 -0.00040 -0.00062 -0.00067 -0.00021 -0.00043 -0.00048 -0.00048 0.00013 -0.00018 -0.00028 0.00033 0.00003 -0.00015 0.00046 0.00015 0.00043 0.00134 0.00093 0.00065 0.00156 0.00114 0.00024 0.00115 0.00073 -0.00286 -0.00216 -0.00277 -0.00293 -0.00222 -0.00284 -0.00360 -0.00289 -0.00351 2.82876 2.81168 2.79081 2.92932 2.94851 2.94839 2.08562 2.92657 2.94579 2.92071 2.08952 2.09105 2.09167 2.93226 2.12905 2.96608 2.09103 2.08487 2.08631 2.09049 2.09341 2.12212 2.91998 2.09008 2.09265 2.08841 2.08305 2.11803 2.09208 2.08696 2.08904 1.97674 2.00090 1.92751 1.90731 1.78540 1.95415 1.95828 1.89779 1.95930 1.79113 1.88471 1.97790 1.93776 1.96618 1.90310 1.74217 1.97573 1.93764 1.97390 1.94241 1.89012 1.90401 1.93706 1.92135 1.96826 1.86355 1.86778 1.83291 1.92091 1.95032 1.93696 1.94364 1.87985 1.82817 1.93871 1.92691 1.94354 1.94118 1.88582 1.95139 1.87723 1.94826 1.91925 1.89605 1.86989 1.99032 1.90342 1.90186 1.88198 1.92333 1.85821 1.90005 1.94183 1.97595 1.87449 1.87968 1.88822 1.93999 1.95831 1.92863 1.88171 1.87831 1.87361 0.86670 3.04580 -1.17279 3.10033 -1.00376 1.06084 -0.88026 -2.98894 1.24782 3.13175 1.02307 -1.02336 -3.10345 1.11734 -1.01356 -0.84517 -2.90757 1.24472 1.24271 -0.86015 -2.99023 -0.83554 -2.93841 1.21470 -2.93682 1.24350 -0.88658 -1.09408 3.02836 0.98180 0.87349 -1.28725 2.94938 3.05134 0.89060 -1.15596 0.52009 -1.56579 2.62963 -1.52191 2.67539 0.58762 2.61779 0.53191 -1.55587 0.83512 2.93932 -1.21155 -1.21285 0.89135 3.02367 2.96028 -1.21871 0.91361 -0.51353 -2.61377 1.57771 1.49633 -0.60390 -2.69561 -2.64666 1.53630 -0.55541 1.08188 -3.11723 -1.07592 -0.86896 1.21511 -3.02676 -3.04524 -0.96117 1.08015 3.14058 1.03603 -0.98577 -1.00023 -3.10478 1.15660 1.04383 -1.06072 -3.08253 -0.00474 2.09228 -2.08641 2.07039 -2.11577 -0.01128 -2.11866 -0.02164 2.08286 -0.89825 1.21033 -2.98251 1.21824 -2.95637 -0.86602 -3.04344 -0.93486 1.15549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000026 0.006226 0.000816 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.990746e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 5 8 10 4 5 6 12 4 7 8 13 14 15 9 16 7 17 18 19 20 21 22 11 23 24 25 26 27 28 29 30 1.4967 1.4881 1.477 1.55 1.5602 1.5601 1.1037 1.5486 1.5589 1.5455 1.1057 1.1065 1.1068 1.5516 1.1267 1.5695 1.1064 1.1033 1.104 1.1061 1.1078 1.123 1.5453 1.1059 1.1074 1.105 1.1022 1.1208 1.1071 1.1043 1.1053 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 8 4 4 4 5 5 6 4 4 4 7 7 8 2 2 2 3 3 14 1 1 1 2 2 9 2 2 2 7 7 17 3 3 3 6 6 19 1 1 1 3 3 21 5 5 5 11 11 23 1 1 1 25 25 26 9 9 9 28 28 29 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 11 11 11 11 11 11 8 10 10 5 6 12 6 12 12 7 8 13 8 13 13 3 14 15 14 15 15 2 9 16 9 16 16 7 17 18 17 18 18 6 19 20 19 20 20 3 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 113.2465 114.6334 110.4334 109.2806 102.2956 111.9827 112.202 108.7164 112.262 102.6255 107.977 113.3229 111.0205 112.6616 109.0455 99.8235 113.2023 111.0142 113.0885 111.2899 108.3032 109.0924 110.9743 110.1007 112.7668 106.7646 107.027 105.0185 110.0419 111.737 110.9972 111.3588 107.7188 104.7472 111.0458 110.4154 111.3347 111.2488 108.0655 111.7986 107.5607 111.6222 109.9855 108.6305 107.1321 114.0114 109.0477 108.9408 107.8755 110.2153 106.4703 108.8495 111.2508 113.2006 107.4376 107.703 108.1844 111.1383 112.1889 110.5228 107.7982 107.6206 107.374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 10 10 10 5 5 5 10 10 10 5 5 5 8 8 8 5 5 5 6 6 6 12 12 12 4 4 4 6 6 6 12 12 12 4 4 4 5 5 5 12 12 12 7 7 7 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 1 1 1 2 2 2 16 16 16 2 2 2 17 17 17 18 18 18 5 5 5 23 23 23 24 24 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 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 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 2 9 16 2 9 16 3 21 22 3 21 22 25 26 27 25 26 27 3 14 15 3 14 15 3 14 15 1 9 16 1 9 16 1 9 16 7 17 18 7 17 18 7 17 18 2 14 15 2 14 15 2 14 15 6 19 20 6 19 20 6 19 20 1 21 22 1 21 22 1 21 22 11 23 24 11 23 24 11 23 24 3 19 20 3 19 20 3 19 20 28 29 30 28 29 30 28 29 49.6782 174.5161 -67.1745 177.6285 -57.5336 60.7758 -50.4638 -171.3052 71.4496 179.4353 58.5939 -58.6513 -177.8117 63.9906 -58.0819 -48.4516 -166.6494 71.2782 71.2 -49.2796 -171.3316 -47.876 -168.3555 69.5925 -168.2816 71.2389 -50.8131 -62.6934 173.5231 56.2594 50.0402 -73.7433 168.993 174.8114 51.028 -66.2358 29.8165 -89.7072 150.6752 -87.1818 153.2944 33.6769 150.0278 30.5041 -89.1134 47.8352 168.3973 -69.4271 -69.4962 51.0658 173.2414 169.6072 -69.8307 52.3449 -29.398 -149.6883 90.4602 85.7468 -34.5435 -154.3951 -151.6191 88.0906 -31.761 62.0044 -178.5744 -61.6127 -49.7647 69.6565 -173.3818 -174.4672 -55.0459 61.9157 179.9696 59.3528 -56.4703 -57.2932 -177.91 66.2669 59.8154 -60.8015 -176.6246 -0.2962 119.8016 -119.5957 118.5879 -121.3143 -0.7116 -121.4037 -1.3058 119.2969 -51.302 69.4701 -170.7266 69.9677 -169.2603 -49.4569 -174.1697 -53.3976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:11,10,9,7,6,4,8,3,2,5,1/rA:30NCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s2;s2;s3s6;s1s3;s5;s1;s9;s2;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.509728 0.000000 2.516432 2.330420 0.000000 2.965691 1.526916 1.523376 0.000000 1.480453 1.557940 2.865052 2.508930 0.000000 2.955056 1.540859 2.435172 2.380633 2.584624 0.000000 2.949172 2.442238 1.536192 2.385361 3.233636 1.536375 0.000000 1.474913 2.839332 1.541590 2.490668 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5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15934 0.83090 0.82630 0.76379 0.90387 0.91251 1.21235 0.04629 0.05810 0.37596 1.17430 0.81403 0.72307 0.58306 0.88501 0.88477 0.86335 0.02701 0.14439 0.03634 1.17430 0.81409 0.72565 0.56078 0.90471 0.86281 0.86433 0.17704 0.00148 0.03286 1.17426 0.81411 0.72294 0.63359 0.87944 0.90360 0.89808 0.11767 0.22064 0.18134 1.17438 0.81404 0.73170 0.56991 0.86613 0.83218 0.89318 0.02273 0.00684 0.08594 1.17426 0.81418 0.72436 0.61694 0.87566 0.90744 0.89182 0.13098 0.20814 0.13561 1.17427 0.81421 0.72577 0.61382 0.88455 0.89856 0.89037 0.15401 0.17067 0.13119 1.17432 0.81413 0.73254 0.62210 0.81382 0.90932 0.92013 0.08055 0.15415 0.24486 1.17424 0.81417 0.72592 0.60644 0.88230 0.89690 0.90654 0.13282 0.13744 0.17741 1.17423 0.81427 0.73595 0.68452 0.92705 0.83546 0.94263 0.19677 0.12606 0.22129 1.17420 0.81433 0.72565 0.67286 0.91201 0.90319 0.91292 0.21463 0.18827 0.20881 0.52546 0.22640 0.52324 0.25124 0.52008 0.25546 0.52012 0.25451 0.52345 0.29448 0.52104 0.26643 0.51958 0.26183 0.51850 0.26415 0.52144 0.25825 0.52167 0.25340 0.52205 0.29378 0.52201 0.27385 0.51802 0.24716 0.51656 0.25881 0.51888 0.24892 0.51836 0.29100 0.51558 0.26966 0.51763 0.25619 0.51594 0.26737 -0.0767 -0.1685 0.7334 0.7564 -68.5758 -67.5991 -71.1229 0.8261 0.4277 -0.3960 0.5235 1.5001 -2.0236 0.8261 0.4277 -0.3960 12.5257 -3.3835 -0.1464 5.8092 -2.2454 -2.5222 2.3412 0.0944 -2.0230 0.7718 -1220.9448 -819.9058 -321.6604 15.2849 14.1566 11.6361 13.3495 1.0567 -0.3319 -343.7500 -261.0303 -198.1788 2.5459 1.4134 0.0146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:11,10,9,7,6,4,8,3,2,5,1/rA:30NCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s2;s2;s3s6;s1s3;s5;s1;s9;s2;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.490423 0.000000 2.512168 2.370629 0.000000 2.967189 1.549998 1.548649 0.000000 1.496746 1.560216 2.911186 2.536496 0.000000 2.903233 1.560140 2.477712 2.422080 2.589964 0.000000 2.913780 2.483240 1.558861 2.425636 3.271788 1.569519 0.000000 1.488075 2.857500 1.545499 2.502854 2.492542 3.220899 2.558710 0.000000 2.512025 2.591402 4.326057 3.935635 1.551598 3.246522 4.298053 3.857307 0.000000 1.476981 3.848432 3.819809 4.310419 2.502914 4.315870 4.296170 2.435255 2.988335 0.000000 3.907508 3.101487 5.286469 4.480417 2.597417 3.935471 5.255332 5.086532 1.545263 4.434942 0.000000 3.437647 1.103732 3.375749 2.213932 2.181207 2.226426 3.422320 3.908921 2.753682 4.666307 2.660768 0.000000 3.452892 3.388301 1.105726 2.230885 3.961013 3.428626 2.231793 2.174050 5.413574 4.603478 6.352084 4.310236 0.000000 3.243740 2.231191 2.228587 1.106493 2.739441 3.430537 3.432361 2.714014 4.186256 4.346487 4.637812 2.677292 2.685581 0.000000 4.011498 2.204055 2.206353 1.106793 3.508063 2.736278 2.743129 3.482566 4.767921 5.395200 5.095807 2.519627 2.553232 1.794022 0.000000 2.160731 2.172041 3.345306 2.701225 1.126681 3.526160 4.088884 2.823779 2.168101 2.789761 2.815237 2.522390 4.251413 2.432138 3.681974 0.000000 3.995020 2.200291 3.226839 2.916837 3.499260 1.106399 2.220804 4.224230 3.999741 5.407453 4.350669 2.419049 4.013078 3.955114 2.812111 4.337676 0.000000 2.876839 2.219505 3.248192 3.366705 2.686623 1.103281 2.223051 3.591093 2.857425 4.087058 3.690408 2.785399 4.242542 4.275983 3.813006 3.774759 1.784478 0.000000 2.871581 3.242088 2.210189 3.360868 3.625298 2.223289 1.104003 2.644371 4.476758 4.033409 5.643283 4.233162 2.775523 4.265226 3.816862 4.535237 2.972238 2.373110 0.000000 4.007469 3.241441 2.203751 2.931989 4.277597 2.223799 1.106126 3.478301 5.288210 5.383403 6.102691 4.010945 2.436679 3.968098 2.835254 5.032696 2.366882 2.963563 1.788775 0.000000 2.106229 3.822111 2.187687 3.477021 3.420666 3.850516 2.883496 1.107755 4.607830 2.640750 5.964412 4.908019 2.479986 3.749792 4.349326 3.834642 4.852936 4.074135 2.576672 3.706634 0.000000 2.169562 3.367208 2.181414 2.736189 2.877638 4.092873 3.520577 1.122984 4.305589 2.710433 5.402941 4.281395 2.511606 2.479520 3.720811 2.753515 5.035376 4.548616 3.734042 4.339800 1.794746 0.000000 2.747830 3.535535 4.959906 4.709827 2.179558 4.217643 5.077306 4.166288 1.105903 2.630359 2.158694 3.765723 6.001829 4.797202 5.641555 2.486578 5.051047 3.762639 5.106493 6.128653 4.800915 4.480469 0.000000 2.723973 2.877191 4.457267 4.307094 2.179279 2.957891 4.050677 4.093199 1.107406 3.275507 2.190163 3.142774 5.554878 4.792310 5.056908 3.087482 3.676029 2.229995 4.058684 5.004139 4.671124 4.777087 1.773079 0.000000 2.111216 4.600502 4.041433 4.863935 3.439385 4.833486 4.487168 2.577355 3.998217 1.105047 5.489132 5.527482 4.643418 4.950984 5.915546 3.773515 5.939246 4.599056 4.011429 5.512762 2.299765 2.897086 3.659691 4.105512 0.000000 2.139286 4.238629 4.635743 5.012899 2.816437 4.597341 4.841223 3.395322 2.685889 1.102241 4.126352 4.921241 5.514368 5.127556 6.065303 3.224623 5.644777 4.122660 4.505341 5.942400 3.582600 3.772288 2.074299 2.827099 1.779346 0.000000 2.177622 4.226946 4.249203 4.518816 2.809627 5.011918 5.022000 2.833308 3.372588 1.120822 4.606193 4.930532 4.945156 4.273245 5.625253 2.628163 6.069739 4.924684 4.917446 6.083818 3.184823 2.645781 2.866515 3.950874 1.797393 1.800629 0.000000 4.206762 3.348518 5.459845 4.469152 2.807163 4.511275 5.715296 5.227131 2.201665 4.658487 1.107084 2.811071 6.454966 4.368855 5.085503 2.568393 4.930218 4.479285 6.207423 6.551563 6.193341 5.315724 2.577967 3.113979 5.754468 4.498771 4.568344 0.000000 4.311871 2.882632 5.223799 4.301263 2.960603 3.534355 5.006218 5.342587 2.212761 5.116877 1.104327 2.184362 6.267995 4.624630 4.700232 3.324559 3.682925 3.389951 5.516452 5.704774 6.244312 5.755473 3.092955 2.521366 6.115651 4.898192 5.394823 1.786778 0.000000 4.697808 4.152247 6.294637 5.568553 3.542778 4.810741 6.160408 5.995086 2.192531 5.000118 1.105330 3.717224 7.376922 5.729861 6.180782 3.769125 5.186506 4.379653 6.437994 7.016826 6.794781 6.333213 2.434327 2.579067 6.034281 4.468871 5.180983 1.785565 1.780528 0.000000 1.4879816 1.0166429 0.7514442 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 147 147 147 147 147 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5460 NPrTT= 26853 LenC2= 5347 LenP2D= 18828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.43D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 147 147 147 147 147 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -446.272550581572 -446.347156864571 -0.074606282999 -446.556034543891 -0.208877679320 -446.558586774622 -0.002552230730 -446.561449537853 -0.002862763231 -446.561511339473 -0.000061801620 -446.561521974875 -0.000010635402 -446.561587070150 -0.000065095275 -446.561587428617 -0.000000358467 -446.561587421195 0.000000007423 -446.561587458485 -0.000000037290 -446.561587458644 -0.000000000160 -446.561587458667 -0.000000000023 -446.561587458683 -0.000000000015 -446.561587459 14 4.447694112091e+02 -2.434410360641e+03 8.441949218650e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532145. IVT= 86394 IEndB= 86394 NGot= 4160749568 MDV= 4099871324 LenX= 4099871324 LenY= 4099848979 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.01945252e-02 -6.63115906e-02 2.88523374e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006592876 0.006014876 -0.009401390 -0.000299970 -0.001945656 0.002639445 0.004865746 -0.008250239 0.000219917 0.002136945 0.000531974 0.005844376 0.001047209 0.010771304 -0.013679598 -0.005843667 0.006352798 -0.004770553 0.008761573 -0.001019669 -0.006575809 0.006460729 0.005013000 -0.005004004 -0.000958728 -0.008406838 0.004660344 -0.000356485 -0.000535486 -0.010817828 -0.012248315 0.009321146 -0.002781921 -0.009913238 0.000988551 0.000730517 0.006391878 -0.004988841 0.001765030 -0.001383881 -0.002694818 0.006786049 0.003138015 0.005642761 0.001622922 -0.005691695 -0.000553065 0.015178933 -0.001513230 0.007034159 0.000046240 -0.005585829 -0.002154670 -0.003575558 0.000209598 -0.004978990 -0.003313941 0.007036034 0.001961126 -0.000555037 0.001549140 -0.005779422 -0.004441014 0.001801959 -0.005564185 0.014136033 -0.001928406 -0.008173950 -0.001491907 0.005060208 0.000072581 -0.005723003 0.005966492 -0.002719714 -0.001213103 -0.006432482 0.001776926 -0.001917560 -0.004330474 -0.005150022 0.014118537 0.000253434 -0.000179588 0.007344259 0.002705691 0.006320889 0.001199889 -0.007491127 0.001293064 -0.001030264 0.015178933 0.005792979 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -446.570079090264 -446.570106604891 -0.000027514626 -446.570106540072 0.000000064818 -446.570106715518 -0.000000175445 -446.570106722080 -0.000000006562 -446.570106723126 -0.000000001046 -446.570106723153 -0.000000000027 -446.570106723165 -0.000000000011 -446.570106723 8 4.440977723663e+02 -2.418267894218e+03 8.365613159539e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532145. IVT= 86394 IEndB= 86394 NGot= 4160749568 MDV= 4099871324 LenX= 4099871324 LenY= 4099848979 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.977067 -9.914683 -9.906103 -9.901643 -9.889470 -9.886922 -9.883098 -9.879111 -9.878523 -9.875067 -9.874952 -0.831576 -0.745742 -0.703728 -0.651444 -0.633126 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18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15939 0.83088 0.82767 0.76942 0.90065 0.91560 1.19276 0.06208 0.08097 0.36620 1.17435 0.81404 0.72323 0.59059 0.87579 0.87942 0.85486 0.04242 0.14442 0.03977 1.17436 0.81410 0.72501 0.57551 0.89625 0.85597 0.85512 0.17351 0.01275 0.03637 1.17432 0.81414 0.72240 0.64518 0.86816 0.89541 0.88913 0.11868 0.21021 0.17587 1.17443 0.81406 0.73096 0.57369 0.85775 0.82558 0.88226 0.01356 0.01691 0.09989 1.17432 0.81420 0.72360 0.63387 0.86486 0.90112 0.87996 0.13091 0.20141 0.12967 1.17433 0.81423 0.72489 0.63215 0.87435 0.89136 0.87821 0.15745 0.15844 0.12797 1.17437 0.81415 0.73166 0.63103 0.80597 0.90396 0.90903 0.07767 0.14899 0.24831 1.17429 0.81420 0.72322 0.62883 0.86983 0.88888 0.90078 0.12018 0.13503 0.18060 1.17428 0.81430 0.73401 0.69500 0.92106 0.82550 0.93249 0.19327 0.12312 0.22539 1.17425 0.81436 0.72341 0.69122 0.90191 0.89251 0.90788 0.20802 0.18953 0.21240 0.52068 0.24836 0.51829 0.26357 0.51493 0.27086 0.51557 0.26484 0.51264 0.32023 0.51667 0.27690 0.51513 0.27588 0.51459 0.27696 0.51688 0.27081 0.51740 0.26479 0.51198 0.30872 0.51739 0.27933 0.51291 0.26638 0.51340 0.27038 0.51587 0.25278 0.50874 0.30526 0.51040 0.27895 0.51292 0.26511 0.51114 0.27411 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.105622 -0.138887 -0.118947 -0.513501 0.010892 -0.453931 -0.433384 -0.445131 -0.435836 -0.638425 -0.715496 0.230953 0.218138 0.214214 0.219588 0.167134 0.206435 0.208992 0.208454 0.212310 0.217814 0.179307 0.203281 0.220710 0.216226 0.231349 0.185996 0.210650 0.221974 0.214744 0.00000 -6.50076299e-02 -1.06693412e-01 2.49972740e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1652 -0.2712 0.6354 0.7103 -68.4387 -67.9577 -71.3559 0.3995 0.4750 -0.0062 0.8120 1.2931 -2.1051 0.3995 0.4750 -0.0062 10.4922 -4.0169 -1.3090 5.4371 -2.4302 -2.7009 1.6666 -1.1619 -3.0011 0.4735 -1273.4814 -818.6150 -335.4065 18.4996 13.2136 14.4379 5.2022 1.5405 -6.1247 -351.8961 -273.1818 -198.7162 -0.0536 0.3389 2.2200 0 -446.5701067 5.681E-9 5.217E-5 0.6037332,0.9613621,-1.5650953,0.2970302,0.3531207,-0.0046329 C01 [X(C10H19N1)] -0.0650076 -0.1066934 0.2499727 @ 0.000117622 -0.000154966 0.000050965 -0.000109188 -0.000026005 -0.000015018 -0.000010143 0.000040412 -0.000006453 0.000058130 -0.000013502 0.000011917 0.000003643 0.000116697 0.000020360 -0.000038294 -0.000024431 0.000020985 -0.000068362 -0.000120930 0.000026747 -0.000119822 0.000004991 -0.000022598 0.000071923 0.000068419 0.000004474 0.000075479 0.000165457 0.000088194 0.000086413 -0.000090301 0.000058484 0.000029852 -0.000011608 0.000001866 0.000011124 -0.000012425 -0.000009840 -0.000011894 -0.000001220 0.000036146 0.000020488 0.000044438 0.000017396 -0.000010557 -0.000022676 -0.000006457 0.000027557 0.000078690 -0.000044434 0.000001172 0.000016486 -0.000005814 0.000041873 0.000018347 -0.000047558 0.000043908 0.000066419 -0.000012171 0.000023645 0.000000910 -0.000043027 0.000009794 -0.000011102 0.000008515 -0.000086661 -0.000023795 0.000022201 -0.000054672 0.000002156 -0.000001475 0.000004985 -0.000069490 -0.000047320 -0.000010283 -0.000046044 -0.000050253 0.000000159 -0.000018225 0.000008703 -0.000032685 -0.000020560 0.000013227 -0.000006827 0.000038652 -0.000013840 -0.000068380 0.000005207 -0.000063922 134.1137 AuxInfo=1/0/N:11,10,9,7,6,4,8,3,2,5,1/rA:30NCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s2;s2;s3s6;s1s3;s5;s1;s9;s2;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000046829 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.1137 0 1 AuxInfo=1/0/N:11,10,9,7,6,4,8,3,2,5,1/rA:30NCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s2;s2;s3s6;s1s3;s5;s1;s9;s2;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10944.inp" -scrdir="/scratch/" chk=000046829-Freq.chk nprocshared=8 mem=31GB #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 000046829 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000286 0.000073 0.046118 0.009677 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.551998e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 691.0386950800 148 340 148 43 43 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:11,10,9,7,6,4,8,3,2,5,1/rA:30NCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s2;s2;s3s6;s1s3;s5;s1;s9;s2;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.490423 0.000000 2.512169 2.370630 0.000000 2.967190 1.549998 1.548649 0.000000 1.496746 1.560217 2.911187 2.536496 0.000000 2.903233 1.560140 2.477712 2.422080 2.589965 0.000000 2.913780 2.483240 1.558861 2.425637 3.271788 1.569519 0.000000 1.488076 2.857500 1.545500 2.502854 2.492542 3.220899 2.558710 0.000000 2.512025 2.591402 4.326057 3.935635 1.551597 3.246522 4.298053 3.857307 0.000000 1.476981 3.848432 3.819810 4.310419 2.502913 4.315871 4.296170 2.435255 2.988335 0.000000 3.907507 3.101486 5.286469 4.480416 2.597416 3.935471 5.255332 5.086531 1.545262 4.434941 0.000000 3.437647 1.103731 3.375748 2.213932 2.181207 2.226426 3.422320 3.908921 2.753681 4.666306 2.660767 0.000000 3.452893 3.388302 1.105726 2.230886 3.961014 3.428626 2.231793 2.174050 5.413575 4.603478 6.352084 4.310236 0.000000 3.243739 2.231191 2.228586 1.106493 2.739442 3.430537 3.432360 2.714013 4.186256 4.346487 4.637811 2.677291 2.685581 0.000000 4.011498 2.204055 2.206352 1.106793 3.508064 2.736278 2.743129 3.482566 4.767922 5.395200 5.095806 2.519627 2.553233 1.794022 0.000000 2.160731 2.172041 3.345307 2.701225 1.126681 3.526161 4.088884 2.823779 2.168101 2.789761 2.815235 2.522389 4.251414 2.432138 3.681974 0.000000 3.995021 2.200291 3.226839 2.916837 3.499261 1.106399 2.220805 4.224231 3.999741 5.407453 4.350669 2.419048 4.013079 3.955113 2.812110 4.337676 0.000000 2.876840 2.219505 3.248192 3.366705 2.686623 1.103281 2.223051 3.591093 2.857425 4.087058 3.690408 2.785398 4.242542 4.275982 3.813005 3.774759 1.784478 0.000000 2.871582 3.242088 2.210189 3.360869 3.625298 2.223290 1.104003 2.644372 4.476758 4.033409 5.643283 4.233162 2.775524 4.265225 3.816863 4.535237 2.972238 2.373110 0.000000 4.007470 3.241441 2.203750 2.931989 4.277597 2.223799 1.106127 3.478301 5.288210 5.383403 6.102691 4.010945 2.436680 3.968097 2.835253 5.032697 2.366881 2.963562 1.788776 0.000000 2.106229 3.822110 2.187687 3.477021 3.420666 3.850516 2.883496 1.107755 4.607830 2.640750 5.964411 4.908018 2.479986 3.749792 4.349325 3.834642 4.852936 4.074135 2.576672 3.706634 0.000000 2.169562 3.367209 2.181414 2.736189 2.877639 4.092874 3.520577 1.122984 4.305589 2.710432 5.402941 4.281395 2.511606 2.479521 3.720811 2.753516 5.035376 4.548616 3.734042 4.339800 1.794745 0.000000 2.747830 3.535535 4.959907 4.709827 2.179558 4.217643 5.077306 4.166288 1.105903 2.630359 2.158693 3.765722 6.001830 4.797202 5.641555 2.486578 5.051047 3.762639 5.106494 6.128654 4.800915 4.480470 0.000000 2.723973 2.877191 4.457268 4.307094 2.179279 2.957892 4.050677 4.093199 1.107406 3.275507 2.190163 3.142774 5.554878 4.792310 5.056909 3.087482 3.676030 2.229995 4.058684 5.004139 4.671124 4.777087 1.773079 0.000000 2.111216 4.600502 4.041434 4.863935 3.439385 4.833486 4.487168 2.577355 3.998217 1.105047 5.489131 5.527482 4.643418 4.950983 5.915546 3.773515 5.939246 4.599056 4.011428 5.512762 2.299765 2.897086 3.659691 4.105511 0.000000 2.139285 4.238629 4.635744 5.012899 2.816436 4.597342 4.841223 3.395322 2.685889 1.102241 4.126352 4.921241 5.514368 5.127556 6.065303 3.224623 5.644778 4.122660 4.505341 5.942400 3.582599 3.772288 2.074300 2.827099 1.779345 0.000000 2.177621 4.226946 4.249204 4.518816 2.809626 5.011919 5.021999 2.833307 3.372588 1.120821 4.606193 4.930531 4.945156 4.273245 5.625253 2.628164 6.069739 4.924683 4.917446 6.083818 3.184823 2.645781 2.866515 3.950874 1.797393 1.800629 0.000000 4.206762 3.348518 5.459845 4.469151 2.807163 4.511275 5.715296 5.227130 2.201664 4.658487 1.107084 2.811071 6.454965 4.368855 5.085503 2.568392 4.930218 4.479285 6.207423 6.551562 6.193340 5.315724 2.577967 3.113980 5.754468 4.498771 4.568344 0.000000 4.311871 2.882632 5.223800 4.301263 2.960603 3.534355 5.006218 5.342587 2.212761 5.116877 1.104327 2.184362 6.267996 4.624630 4.700232 3.324559 3.682925 3.389951 5.516452 5.704774 6.244312 5.755474 3.092954 2.521366 6.115651 4.898192 5.394823 1.786779 0.000000 4.697808 4.152246 6.294638 5.568553 3.542777 4.810742 6.160407 5.995086 2.192530 5.000118 1.105330 3.717223 7.376922 5.729861 6.180782 3.769124 5.186506 4.379653 6.437994 7.016826 6.794781 6.333214 2.434327 2.579067 6.034281 4.468871 5.180983 1.785566 1.780529 0.000000 C10H19N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:11,10,9,7,6,4,8,3,2,5,1/rA:30NCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s2;s2;s3s6;s1s3;s5;s1;s9;s2;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4879815 1.0166430 0.7514442 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= 5460 NPrTT= 26853 LenC2= 5347 LenP2D= 18828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.43D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 147 147 147 147 147 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -446.303955707273 -446.371707108781 -0.067751401508 -446.564481679788 -0.192774571007 -446.566513411320 -0.002031731532 -446.569775604215 -0.003262192895 -446.569840933351 -0.000065329136 -446.569851249366 -0.000010316015 -446.570090304669 -0.000239055304 -446.570090699418 -0.000000394749 -446.570090692082 0.000000007336 -446.570090743922 -0.000000051840 -446.570090744815 -0.000000000893 -446.570090744964 -0.000000000149 -446.570090744956 0.000000000008 -446.570090745 14 4.440978929240e+02 -2.418267925959e+03 8.365612472096e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532397. IVT= 86646 IEndB= 86646 NGot= 4160749568 MDV= 4099871072 LenX= 4099871072 LenY= 4099848727 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= 11026 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749116 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62454422. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 4.85D-15 1.08D-09 XBig12= 9.56D+01 1.66D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 4.85D-15 1.08D-09 XBig12= 5.68D+00 4.00D-01. 90 vectors produced by pass 2 Test12= 4.85D-15 1.08D-09 XBig12= 8.09D-03 8.44D-03. 90 vectors produced by pass 3 Test12= 4.85D-15 1.08D-09 XBig12= 1.68D-06 1.16D-04. 35 vectors produced by pass 4 Test12= 4.85D-15 1.08D-09 XBig12= 7.47D-11 9.10D-07. 3 vectors produced by pass 5 Test12= 4.85D-15 1.08D-09 XBig12= 3.20D-15 4.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 398 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.698 -0.657 110.378 -0.144 0.455 96.166 175.036 -0.874 171.943 0.271 0.022 166.963 (Enter /mnt/data/applications/G09/g09/l716.exe) PT942.100S 2017-05-13T17:06:19.000+02:00 -13.97706 -9.91470 -9.90609 -9.90164 -9.88946 -9.88694 -9.88310 -9.87912 -9.87852 -9.87506 -9.87495 -0.83157 -0.74574 -0.70373 -0.65144 -0.63313 -0.61064 -0.58149 -0.54491 -0.51754 -0.48255 -0.46298 -0.43811 -0.41322 -0.39764 -0.38916 -0.38191 -0.36417 -0.35869 -0.35603 -0.34750 -0.32156 -0.31791 -0.30825 -0.30058 -0.29076 -0.28012 -0.27761 -0.26890 -0.25732 -0.25163 -0.24855 -0.15207 0.08011 0.08934 0.09290 0.11073 0.11265 0.11689 0.12186 0.12839 0.12922 0.13304 0.13965 0.14960 0.15792 0.16841 0.17132 0.17721 0.18149 0.18760 0.19032 0.19409 0.19859 0.21174 0.21570 0.22354 0.22652 0.23433 0.24916 0.26384 0.26685 0.27480 0.27718 0.29621 0.30015 0.30829 0.31645 0.32916 0.33483 0.34607 0.35871 0.37049 0.37537 0.38296 0.39749 0.41468 0.42060 0.43451 0.44666 0.45790 0.46854 0.47443 0.48904 0.50151 0.50878 0.52393 0.53641 0.55619 0.57792 0.59030 0.64263 0.66633 0.70902 0.73242 0.78668 0.86747 0.88405 0.90180 0.91217 0.95849 0.98581 0.98854 1.02149 1.02613 1.05208 1.06779 1.07632 1.08280 1.10482 1.11061 1.11542 1.13148 1.16974 1.17602 1.19342 1.20548 1.22713 1.25372 1.27450 1.28834 1.31956 1.38574 1.41725 1.45354 1.52061 1.59746 22.47286 22.55809 22.58717 22.60395 22.62947 22.66086 22.67891 22.68888 22.70062 22.70977 31.56968 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.105400 -0.138932 -0.118623 -0.513648 0.010383 -0.453889 -0.433308 -0.445254 -0.435777 -0.638375 -0.715429 0.231006 0.218094 0.214253 0.219599 0.167250 0.206443 0.208981 0.208403 0.212275 0.217815 0.179285 0.203285 0.220716 0.216203 0.231342 0.185975 0.210643 0.221951 0.214731 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C C C C C C -0.105400 0.092074 0.099471 -0.079796 0.177633 -0.038465 -0.012629 -0.048154 -0.011776 -0.004855 -0.068103 0.00000 6.11914226e-02 1.03850498e-01 2.52139809e-01 1.18698260e+02 -6.56994646e-01 1.10377601e+02 -1.43542031e-01 4.54684929e-01 9.61660185e+01 -16.4397 -5.0160 -0.0009 -0.0009 -0.0009 10.8628 49.7860 93.6741 137.4115 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.6940 93.5797 137.3893 182.6056 195.3217 224.2656 261.6407 317.5102 329.6412 341.7223 390.6544 433.5433 442.8882 497.5786 530.5031 709.3541 728.7145 752.6810 775.5339 813.8433 832.1103 883.3422 894.6674 910.4035 936.3256 963.6550 976.0069 999.7145 1008.0580 1023.8505 1051.3614 1070.4790 1078.5686 1099.7523 1107.4918 1118.0882 1137.2573 1148.1020 1165.9370 1186.3026 1200.5762 1214.2443 1241.9164 1255.3739 1261.8538 1281.5750 1286.9897 1301.9628 1316.5200 1322.5672 1328.9414 1344.4214 1347.1650 1366.6217 1389.5584 1430.5955 1453.0590 1461.4641 1462.0265 1474.6219 1475.3370 1477.3503 1480.2595 1482.5022 1491.6424 2785.5472 2822.6030 2849.0460 2976.6349 2983.8570 2988.5887 2989.8550 2998.3721 3004.4502 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