Gaussian 09 GINC-KIMIK2101 CBGUSER 000110733 EM64L-G09RevD.01 9-Aug-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 110.09230000000001 0 1 AuxInfo=1/0/N:9,8,5,6,3,4,7,2,1/E:(3,4)(5,6)/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s5s6;s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14122.inp" -scrdir="/scratch/" chk=000110733.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000110733 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 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 7 25 26 3 4 7 10 5 11 12 6 13 14 8 15 16 8 17 18 9 19 20 21 22 23 24 1.4616 1.0193 1.0196 1.5348 1.5346 1.5275 1.1002 1.527 1.0978 1.0959 1.527 1.0948 1.0973 1.5255 1.096 1.097 1.5255 1.0971 1.0959 1.5253 1.0968 1.0958 1.0969 1.0968 1.0957 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 25 3 3 3 4 4 7 2 2 2 5 5 11 2 2 2 6 6 13 3 3 3 8 8 15 4 4 4 8 8 17 1 1 1 2 2 9 5 5 5 6 6 20 7 7 7 22 22 23 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 25 26 26 4 7 10 7 10 10 5 11 12 11 12 12 6 13 14 13 14 14 8 15 16 15 16 16 8 17 18 17 18 18 2 9 19 9 19 19 6 20 21 20 21 21 22 23 24 23 24 24 109.7082 109.8266 105.9832 110.8559 110.676 107.7838 110.682 107.6328 109.0997 111.6588 109.9349 111.1501 109.0658 107.9763 106.9077 111.6689 111.2459 110.1089 107.14 109.3069 107.2209 111.6555 109.646 109.4395 109.6091 109.4505 106.9229 111.6507 109.4547 109.6568 109.42 109.6168 106.9249 109.3704 110.3235 107.717 110.9931 109.9183 108.4551 111.579 109.6824 109.4209 109.6824 109.4145 106.9485 110.6883 111.8721 111.8355 107.5116 105.9984 108.6692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 26 26 26 4 4 4 7 7 7 10 10 10 3 3 3 7 7 7 10 10 10 3 3 3 4 4 4 10 10 10 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 1 1 1 2 2 2 19 19 19 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 9 19 2 9 19 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 1 9 19 1 9 19 1 9 19 8 15 16 8 15 16 8 15 16 8 17 18 8 17 18 8 17 18 6 20 21 6 20 21 6 20 21 5 20 21 5 20 21 5 20 21 22 23 24 22 23 24 22 23 24 178.6575 56.3015 -61.9087 62.549 -59.807 -178.0172 54.6141 -66.5772 175.257 177.8263 56.635 -61.5308 -62.9423 175.8664 57.7006 -54.6154 -174.2666 67.0079 -177.8241 62.5247 -56.2008 63.0333 -56.618 -175.3435 58.1864 -179.8592 -59.88 -178.5009 -56.5466 63.4327 -60.2479 61.7065 -178.3143 -54.7843 -176.4626 66.5526 66.9104 -54.7679 -171.7527 -177.2636 61.0582 -55.9266 54.7816 -66.5239 176.4738 176.8266 55.521 -61.4812 -67.304 171.3904 54.3882 54.4656 176.2106 -66.7634 176.1652 -62.0898 54.9362 -66.8649 54.8801 171.9061 -54.4585 -176.2035 66.7742 66.8672 -54.8778 -171.9001 -176.1738 62.0812 -54.9411 -49.4465 70.4333 -167.3959 -170.8433 -50.9635 71.2072 68.31 -171.8102 -49.6394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 3916 NPrTT= 19155 LenC2= 3829 LenP2D= 13712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.44D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00306 0.00388 0.00436 0.00548 0.00587 0.00677 0.01884 0.01978 0.03026 0.03526 0.03748 0.03907 0.03972 0.04245 0.04596 0.04834 0.04876 0.04940 0.05180 0.05450 0.05544 0.05673 0.05689 0.06058 0.06417 0.06622 0.08068 0.08089 0.08196 0.08238 0.08330 0.08416 0.08859 0.12062 0.12158 0.14582 0.15879 0.15901 0.15993 0.16023 0.16116 0.17526 0.17750 0.18447 0.21216 0.22425 0.27801 0.28317 0.28411 0.29313 0.29521 0.30123 0.30888 0.31591 0.33714 0.33859 0.33991 0.34009 0.34016 0.34032 0.34070 0.34128 0.34155 0.34161 0.34235 0.34283 0.34371 0.34441 0.35297 0.38960 0.44095 0.44496 RFO step: Lambda=-9.23557724D-08. 1 2 3 0.00122631 0.00000178 0.00000000 0.00000180 0.00000040 0.00000040 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 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 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 2.81440 1.94109 1.94432 2.93169 2.93120 2.94343 2.10972 2.92146 2.10096 2.08662 2.92765 2.09090 2.10038 2.92307 2.09327 2.09863 2.92258 2.09844 2.09352 2.93508 2.09845 2.09337 2.09778 2.09130 2.09379 2.08897 1.97417 1.95585 1.92999 1.91711 1.93568 1.88322 1.97785 1.87517 1.87089 1.95815 1.89081 1.90340 1.90129 1.94551 1.86140 1.95228 1.93149 1.90051 1.90502 1.90695 1.86544 1.94069 1.92064 1.90865 1.92512 1.90503 1.86193 1.95381 1.90095 1.91778 1.90092 1.92559 1.86226 1.89583 1.96418 1.85770 1.97740 1.87532 1.88755 1.93400 1.92968 1.90402 1.92334 1.90605 1.86524 1.92112 1.93228 1.96228 1.88302 1.87689 1.88559 -2.97782 1.10140 -0.96329 1.10925 -1.09473 3.12377 0.97022 -1.12929 3.13436 -3.11310 1.07058 -0.94896 -1.06889 3.11480 1.09525 -0.95454 -3.08282 1.15482 -3.13026 1.02465 -1.02090 1.08960 -1.03868 -3.08422 1.06115 -3.02574 -0.94191 -3.05641 -0.86011 1.22372 -0.99060 1.20570 -2.99366 -0.98278 -3.12114 1.12221 1.11063 -1.02773 -3.06757 -3.12327 1.02156 -1.01828 0.96311 -1.13999 3.10907 3.10651 1.00341 -1.03072 -1.14251 3.03758 1.00345 0.95723 3.09501 -1.14180 3.09300 -1.05240 0.99397 -1.14989 0.98789 3.03426 -0.95245 -3.09392 1.14537 1.15066 -0.99081 -3.03470 -3.09398 1.04774 -0.99616 -0.89617 1.18418 -2.98816 -3.05550 -0.97515 1.13569 1.15088 -3.05195 -0.94111 -0.00002 0.00000 0.00003 -0.00004 0.00000 -0.00001 0.00003 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00003 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00002 0.00003 0.00003 0.00002 0.00002 0.00000 0.00002 0.00001 -0.00005 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00004 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00001 0.00003 0.00001 0.00001 0.00004 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00026 0.00002 0.00002 0.00003 -0.00005 0.00010 -0.00002 0.00010 -0.00006 0.00002 0.00004 0.00005 -0.00001 0.00002 0.00003 0.00003 -0.00001 0.00002 0.00005 0.00013 -0.00002 0.00004 0.00005 0.00009 0.00003 0.00005 0.00016 0.00015 0.00003 0.00010 -0.00007 -0.00009 -0.00003 0.00004 0.00005 0.00004 0.00012 -0.00008 0.00007 -0.00021 0.00006 0.00008 -0.00007 0.00015 -0.00012 -0.00001 -0.00002 0.00011 -0.00017 0.00001 -0.00010 0.00013 0.00002 0.00005 -0.00001 -0.00008 0.00011 -0.00009 0.00001 0.00019 -0.00006 -0.00007 -0.00007 0.00011 -0.00010 0.00009 -0.00006 0.00004 -0.00006 0.00001 -0.00003 0.00005 0.00009 0.00002 -0.00003 -0.00013 -0.00001 0.00171 0.00170 0.00190 0.00140 0.00139 0.00159 -0.00025 -0.00045 -0.00055 -0.00027 -0.00047 -0.00057 -0.00030 -0.00050 -0.00060 0.00014 0.00030 0.00028 0.00018 0.00034 0.00032 0.00011 0.00027 0.00025 -0.00056 -0.00054 -0.00064 -0.00050 -0.00048 -0.00058 -0.00044 -0.00042 -0.00052 0.00032 0.00049 0.00056 0.00055 0.00072 0.00079 0.00054 0.00072 0.00078 -0.00015 -0.00032 -0.00028 -0.00028 -0.00044 -0.00041 -0.00038 -0.00054 -0.00051 -0.00026 -0.00031 -0.00036 -0.00047 -0.00052 -0.00057 -0.00043 -0.00048 -0.00053 0.00021 0.00027 0.00033 0.00030 0.00036 0.00042 0.00034 0.00039 0.00045 0.00060 0.00065 0.00071 0.00045 0.00049 0.00056 0.00042 0.00046 0.00053 -0.00003 -0.00009 -0.00004 -0.00014 -0.00002 -0.00007 0.00005 -0.00004 0.00005 0.00001 0.00000 0.00001 0.00006 -0.00008 0.00005 -0.00004 0.00001 -0.00001 0.00001 0.00010 0.00007 0.00002 -0.00001 -0.00006 0.00002 0.00000 -0.00005 0.00021 0.00021 0.00002 0.00003 0.00013 -0.00024 0.00015 -0.00008 -0.00009 -0.00006 0.00008 -0.00002 0.00017 -0.00009 -0.00003 0.00008 -0.00016 0.00014 -0.00007 0.00003 0.00001 -0.00008 -0.00005 0.00007 -0.00003 0.00007 -0.00009 0.00001 -0.00005 -0.00002 0.00011 0.00005 0.00007 0.00018 0.00019 -0.00024 -0.00027 0.00008 0.00004 -0.00006 -0.00003 0.00004 -0.00002 0.00004 -0.00019 -0.00012 0.00003 0.00009 0.00025 -0.00004 0.00287 0.00299 0.00268 0.00244 0.00257 0.00226 0.00012 0.00024 0.00033 -0.00015 -0.00003 0.00006 -0.00015 -0.00003 0.00006 -0.00016 -0.00038 -0.00038 -0.00004 -0.00026 -0.00026 0.00010 -0.00013 -0.00012 -0.00062 -0.00050 -0.00073 -0.00075 -0.00063 -0.00086 -0.00075 -0.00063 -0.00086 -0.00005 -0.00010 -0.00011 -0.00020 -0.00025 -0.00026 -0.00022 -0.00027 -0.00028 0.00002 0.00010 0.00006 0.00020 0.00028 0.00025 0.00029 0.00036 0.00033 0.00004 0.00007 0.00006 0.00000 0.00003 0.00002 0.00012 0.00014 0.00014 0.00001 0.00004 -0.00001 -0.00005 -0.00001 -0.00007 0.00006 0.00009 0.00004 0.00009 0.00001 -0.00011 0.00004 -0.00004 -0.00016 0.00048 0.00039 0.00027 -0.00029 -0.00007 -0.00002 -0.00011 -0.00007 0.00002 0.00003 0.00007 -0.00001 0.00004 0.00004 0.00005 0.00005 -0.00006 0.00008 -0.00001 -0.00001 0.00001 0.00006 0.00023 0.00006 0.00005 0.00004 0.00002 0.00004 0.00005 0.00011 0.00037 0.00025 0.00013 -0.00005 0.00004 -0.00027 0.00019 -0.00003 -0.00005 0.00006 0.00000 0.00006 -0.00004 -0.00002 0.00005 0.00001 -0.00001 0.00002 -0.00008 0.00001 0.00013 -0.00025 -0.00004 -0.00003 0.00010 0.00009 -0.00004 0.00001 -0.00013 0.00009 0.00003 0.00006 0.00027 0.00012 0.00011 -0.00031 -0.00015 -0.00003 0.00013 -0.00013 0.00001 -0.00002 -0.00001 0.00001 -0.00014 -0.00004 0.00004 0.00006 0.00013 -0.00004 0.00457 0.00469 0.00458 0.00385 0.00396 0.00385 -0.00013 -0.00021 -0.00022 -0.00042 -0.00050 -0.00050 -0.00045 -0.00053 -0.00053 -0.00002 -0.00009 -0.00010 0.00014 0.00007 0.00006 0.00021 0.00014 0.00013 -0.00118 -0.00104 -0.00137 -0.00125 -0.00111 -0.00144 -0.00119 -0.00105 -0.00138 0.00027 0.00039 0.00045 0.00035 0.00047 0.00053 0.00033 0.00045 0.00050 -0.00013 -0.00022 -0.00022 -0.00007 -0.00016 -0.00016 -0.00009 -0.00018 -0.00018 -0.00022 -0.00025 -0.00030 -0.00047 -0.00050 -0.00055 -0.00031 -0.00034 -0.00039 0.00022 0.00031 0.00031 0.00026 0.00035 0.00035 0.00040 0.00049 0.00049 0.00070 0.00066 0.00060 0.00049 0.00045 0.00040 0.00089 0.00085 0.00080 2.81411 1.94102 1.94430 2.93159 2.93113 2.94345 2.10975 2.92153 2.10096 2.08666 2.92769 2.09095 2.10043 2.92301 2.09335 2.09863 2.92257 2.09845 2.09358 2.93530 2.09851 2.09342 2.09782 2.09132 2.09383 2.08902 1.97428 1.95622 1.93024 1.91724 1.93564 1.88326 1.97758 1.87536 1.87087 1.95810 1.89086 1.90341 1.90134 1.94546 1.86137 1.95232 1.93150 1.90049 1.90504 1.90686 1.86546 1.94081 1.92039 1.90861 1.92509 1.90513 1.86202 1.95377 1.90096 1.91765 1.90101 1.92562 1.86231 1.89609 1.96430 1.85781 1.97708 1.87516 1.88752 1.93413 1.92955 1.90404 1.92332 1.90604 1.86525 1.92098 1.93224 1.96232 1.88308 1.87702 1.88554 -2.97324 1.10609 -0.95871 1.11309 -1.09076 3.12762 0.97008 -1.12950 3.13414 -3.11352 1.07009 -0.94946 -1.06934 3.11427 1.09472 -0.95456 -3.08290 1.15472 -3.13012 1.02473 -1.02084 1.08981 -1.03854 -3.08410 1.05996 -3.02678 -0.94328 -3.05766 -0.86122 1.22228 -0.99179 1.20464 -2.99504 -0.98251 -3.12075 1.12265 1.11098 -1.02726 -3.06704 -3.12294 1.02201 -1.01778 0.96298 -1.14021 3.10885 3.10643 1.00325 -1.03088 -1.14260 3.03740 1.00327 0.95701 3.09477 -1.14210 3.09253 -1.05289 0.99342 -1.15020 0.98756 3.03387 -0.95223 -3.09361 1.14568 1.15092 -0.99046 -3.03435 -3.09358 1.04822 -0.99567 -0.89548 1.18484 -2.98756 -3.05502 -0.97470 1.13609 1.15178 -3.05110 -0.94031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000014 0.008122 0.001226 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.074320e-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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 7 25 26 3 4 7 10 5 11 12 6 13 14 8 15 16 8 17 18 9 19 20 21 22 23 24 1.4893 1.0272 1.0289 1.5514 1.5511 1.5576 1.1164 1.546 1.1118 1.1042 1.5492 1.1065 1.1115 1.5468 1.1077 1.1105 1.5466 1.1104 1.1078 1.5532 1.1105 1.1078 1.1101 1.1067 1.108 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 7 7 25 3 3 3 4 4 7 2 2 2 5 5 11 2 2 2 6 6 13 3 3 3 8 8 15 4 4 4 8 8 17 1 1 1 2 2 9 5 5 5 6 6 20 7 7 7 22 22 23 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 25 26 26 4 7 10 7 10 10 5 11 12 11 12 12 6 13 14 13 14 14 8 15 16 15 16 16 8 17 18 17 18 18 2 9 19 9 19 19 6 20 21 20 21 21 22 23 24 23 24 24 113.1118 112.0621 110.5804 109.8424 110.9065 107.9005 113.3222 107.4392 107.1944 112.1936 108.3353 109.057 108.9358 111.4693 106.6503 111.8573 110.6659 108.891 109.1493 109.26 106.882 111.1932 110.0445 109.3577 110.301 109.15 106.6806 111.9453 108.9167 109.8806 108.9147 110.3284 106.6994 108.623 112.5393 106.4381 113.2965 107.4477 108.1484 110.8099 110.5627 109.0924 110.1995 109.2084 106.8706 110.072 110.7117 112.4301 107.889 107.5381 108.0361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 26 26 26 4 4 4 7 7 7 10 10 10 3 3 3 7 7 7 10 10 10 3 3 3 4 4 4 10 10 10 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 1 1 1 2 2 2 19 19 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 2 9 19 2 9 19 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 1 9 19 1 9 19 1 9 19 8 15 16 8 15 16 8 15 16 8 17 18 8 17 18 8 17 18 6 20 21 6 20 21 6 20 21 5 20 21 5 20 21 5 20 21 22 23 24 22 23 24 22 23 -170.6163 63.1053 -55.1926 63.5551 -62.7233 178.9788 55.5893 -64.7034 179.5854 -178.3673 61.3399 -54.3713 -61.2426 178.4647 62.7534 -54.6911 -176.6323 66.1664 -179.3506 58.7082 -58.493 62.4295 -59.5117 -176.713 60.7992 -173.362 -53.9677 -175.1192 -49.2804 70.1139 -56.7574 69.0814 -171.5243 -56.309 -178.828 64.2977 63.6346 -58.8844 -175.7586 -178.9501 58.5309 -58.3434 55.1821 -65.3165 178.1366 177.9896 57.4911 -59.0559 -65.461 174.0405 57.4935 54.845 177.3312 -65.4204 177.2158 -60.2979 56.9504 -65.8841 56.6022 173.8505 -54.5714 -177.2688 65.6249 65.9282 -56.7691 -173.8754 -177.2719 60.0308 -57.0756 -51.3469 67.8486 -171.209 -175.0675 -55.8721 65.0703 65.9408 -174.8638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 110.09230000000001 AuxInfo=1/0/N:9,8,5,6,3,4,7,2,1/E:(3,4)(5,6)/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s5s6;s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.439385 0.000000 2.898219 1.534799 0.000000 3.800602 1.534569 2.527358 0.000000 4.323132 2.533215 1.526968 2.950918 0.000000 4.972415 2.533196 2.951060 1.526993 2.523057 0.000000 1.461591 1.527528 2.518833 2.518734 3.881681 3.881705 0.000000 5.208859 2.961191 2.525429 2.525404 1.525453 1.525485 4.365091 0.000000 2.451799 2.515796 3.875864 2.945876 5.048564 4.376700 1.525280 5.272124 0.000000 2.680887 1.100208 2.144190 2.142011 2.772229 2.770692 2.154907 3.322766 2.762152 0.000000 3.219908 2.170156 1.097757 2.823814 2.152161 3.374820 2.734954 2.815654 4.157392 3.059365 0.000000 2.578449 2.184091 1.095865 3.486468 2.136684 3.937244 2.791619 3.456111 4.204185 2.476621 1.762306 0.000000 4.131389 2.184289 3.485635 1.094808 3.930333 2.125012 2.800489 3.447748 2.617953 2.468097 3.838937 4.333730 0.000000 4.096027 2.171845 2.829717 1.097327 3.381591 2.154958 2.733999 2.822247 3.245180 3.058662 2.685027 3.841145 1.764674 0.000000 4.940963 3.478544 2.158275 3.936958 1.095993 3.467635 4.670685 2.156475 5.964095 3.775986 2.446826 2.469790 4.963498 4.188063 0.000000 4.506414 2.823996 2.156411 3.376119 1.097031 2.817911 4.226574 2.155224 5.248230 2.614833 3.055581 2.433638 4.172877 4.066072 1.762000 0.000000 5.166816 2.824046 3.376087 2.156650 2.817503 1.097061 4.226765 2.154883 4.565641 2.613163 4.060439 4.182725 2.417771 3.057252 3.815212 2.669762 0.000000 5.888484 3.478471 3.937083 2.158369 3.467616 1.095904 4.670693 2.156534 4.980286 3.773958 4.180528 4.969310 2.459555 2.448160 4.289768 3.815583 1.761974 0.000000 2.077234 2.162835 2.758244 2.787347 4.165043 4.184399 1.096801 4.520311 2.142106 3.066005 2.517530 3.140397 3.196530 2.550888 4.813672 4.747436 4.765574 4.842155 0.000000 6.188485 3.946317 3.470228 3.470220 2.157240 2.157269 5.404143 1.095768 6.252731 4.121312 3.812698 4.273771 4.262893 3.818756 2.500266 2.452210 2.451767 2.500309 5.610132 0.000000 5.489407 3.386747 2.818925 2.818878 2.154755 2.154701 4.569464 1.096909 5.543738 4.018717 2.666081 3.802872 3.798693 2.673612 2.451019 3.057175 3.056886 2.451056 4.456726 1.762013 0.000000 2.638363 3.468059 4.679083 3.993115 5.973825 5.454244 2.170566 6.288417 1.096761 3.716282 4.854987 4.854542 3.668095 4.150699 6.822297 6.190232 5.660260 6.037188 2.540376 7.294605 6.493378 0.000000 2.817427 2.719380 4.166230 3.190632 5.153862 4.404336 2.184514 5.412032 1.095658 2.514439 4.691755 4.420781 2.694973 3.791207 6.139908 5.125842 4.323804 5.051424 3.067870 6.287620 5.879758 1.768196 0.000000 3.403140 2.877605 4.268711 2.713947 5.303098 4.157601 2.183063 5.214007 1.094349 3.276663 4.415426 4.821037 2.165305 2.820301 6.245061 5.605903 4.467717 4.535952 2.437562 6.178977 5.377537 1.749881 1.779240 0.000000 1.019293 3.332798 3.834932 4.552132 5.301774 5.840776 2.044507 6.136584 2.626073 3.609838 3.988585 3.506794 4.764302 4.719984 5.880293 5.523450 6.071747 6.692438 2.375701 7.145163 6.334252 2.372766 3.114002 3.578947 0.000000 1.019629 2.660299 3.249583 4.066550 4.476985 5.100125 2.046172 5.425290 2.654874 2.464032 3.841529 2.825802 4.273576 4.592634 5.161917 4.408924 5.074965 6.065573 2.932476 6.314207 5.888150 2.894299 2.603868 3.700091 1.628176 0.000000 2.9115668 1.0685368 0.8366775 -9.87196 -9.87131 -9.86952 -9.86360 -0.81291 -0.74505 -0.68029 -0.65949 -0.63616 -0.55900 -0.53221 -0.50915 -0.48642 -0.44001 -0.40649 -0.39594 -0.38411 -0.37636 -0.36465 -0.35861 -0.34857 -0.31796 -0.31111 -0.30361 -0.29514 -0.28623 -0.28019 -0.26064 -0.24333 -0.24075 -0.17054 0.07242 0.10043 0.10729 0.11096 0.11753 0.12095 0.13148 0.13357 0.15227 0.15690 0.16317 0.16911 0.18255 0.19301 0.19409 0.20518 0.20936 0.21542 0.21984 0.22278 0.22969 0.23182 0.23607 0.25612 0.25899 0.28909 0.29359 0.30503 0.31820 0.33374 0.34005 0.34539 0.35912 0.37425 0.38645 0.38750 0.40256 0.41988 0.45251 0.48086 0.48514 0.49994 0.51476 0.52262 0.53871 0.55512 0.56622 0.58104 0.60629 0.67248 0.71635 0.76201 0.79256 0.82037 0.86611 0.91442 0.96368 0.97057 0.97714 0.97886 1.00475 1.03399 1.06469 1.08951 1.11097 1.11725 1.13526 1.14786 1.17225 1.19069 1.20551 1.23810 1.24996 1.26253 1.32378 1.40180 1.45269 1.48504 1.54631 22.47511 22.57877 22.62202 22.64004 22.68109 22.70234 22.71340 22.71968 31.50485 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 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-1.76793 0.00760 -0.57949 -0.18070 0.90363 -0.24512 -0.34663 -0.40035 -1.06708 0.29767 0.41641 1.09139 0.74269 -0.12453 0.38953 0.45661 -0.14141 0.11582 -0.00931 -0.02932 0.19181 -0.05878 0.05127 -0.01674 0.25846 0.07908 0.13650 0.08428 0.26514 -0.54553 -0.02929 0.00457 0.02516 -0.01336 -0.01427 0.00995 0.04771 0.00052 -0.05137 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15940 0.83095 0.84582 0.78952 0.99308 1.10876 0.96218 0.23190 0.43217 0.16332 1.17430 0.81407 0.72647 0.53108 0.86986 0.87232 0.89355 -0.00070 0.00333 0.09451 1.17424 0.81419 0.72344 0.61204 0.87410 0.90034 0.90648 0.04867 0.17703 0.21032 1.17424 0.81418 0.72247 0.62400 0.88052 0.89413 0.90767 0.07665 0.17182 0.22066 1.17425 0.81422 0.72338 0.60947 0.87897 0.89109 0.90774 0.09129 0.12965 0.20174 1.17425 0.81421 0.72346 0.61258 0.87384 0.89525 0.90867 0.08671 0.13327 0.20139 1.17433 0.81407 0.73227 0.54862 0.87496 0.81056 0.91857 0.08581 0.02471 0.21764 1.17426 0.81426 0.72530 0.59985 0.90188 0.86613 0.90946 0.15219 0.05284 0.19189 1.17424 0.81422 0.72785 0.67446 0.90512 0.90447 0.91302 0.21777 0.18625 0.23473 0.52104 0.27863 0.51858 0.28952 0.51694 0.24636 0.52290 0.25791 0.51868 0.27935 0.52035 0.27936 0.51944 0.28708 0.51918 0.28502 0.52045 0.28085 0.52381 0.23974 0.52083 0.27929 0.51892 0.28822 0.51541 0.27672 0.51482 0.27383 0.51687 0.25343 0.51247 0.23438 0.51064 0.24872 -0.8683 -1.1120 -0.5065 1.4990 -54.2073 -62.3809 -55.9352 0.9272 1.1796 -1.2197 3.3005 -4.8731 1.5726 0.9272 1.1796 -1.2197 -21.7491 -3.0271 -0.1227 8.4469 5.5918 -1.1465 -2.0294 3.0062 -0.6551 2.8941 -1250.9420 -532.4131 -131.5944 -40.3191 -6.5705 3.8473 -4.0853 1.2247 -1.0112 -322.1622 -239.0566 -108.1757 -6.2335 5.2068 -7.6558 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:9,8,5,6,3,4,7,2,1/E:(3,4)(5,6)/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s5s6;s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.475022 0.000000 2.964443 1.551385 0.000000 3.877480 1.551124 2.538977 0.000000 4.373100 2.570750 1.545972 2.983751 0.000000 5.041267 2.568163 2.969480 1.549245 2.546428 0.000000 1.489315 1.557594 2.560755 2.597133 3.946203 3.969751 0.000000 5.298717 3.014543 2.551801 2.565713 1.546821 1.546561 4.466240 0.000000 2.530567 2.598461 3.958612 3.028913 5.166840 4.494395 1.553175 5.400519 0.000000 2.657793 1.116418 2.172071 2.165719 2.803104 2.801448 2.168084 3.371899 2.888859 0.000000 3.358126 2.174402 1.111783 2.796428 2.177523 3.358117 2.791868 2.814195 4.196720 3.085559 0.000000 2.546900 2.178228 1.104194 3.494190 2.204279 3.982687 2.743512 3.520788 4.236671 2.507580 1.777302 0.000000 4.181626 2.200370 3.508498 1.106457 3.985694 2.179223 2.850286 3.514004 2.675823 2.503675 3.815365 4.347710 0.000000 4.203616 2.181223 2.817260 1.111473 3.400018 2.184381 2.822858 2.850932 3.297195 3.085342 2.616373 3.810764 1.781541 0.000000 5.002122 3.527553 2.188828 3.990009 1.107712 3.510397 4.745402 2.192861 6.086437 3.812326 2.507086 2.539728 5.035285 4.228461 0.000000 4.505123 2.847140 2.182090 3.395781 1.110549 2.829423 4.262548 2.180141 5.367125 2.622798 3.094572 2.529376 4.218032 4.081333 1.779481 0.000000 5.184071 2.845472 3.386087 2.179152 2.826191 1.110446 4.286863 2.176776 4.695533 2.621790 4.048793 4.228137 2.485698 3.094602 3.837633 2.655993 0.000000 5.982419 3.524664 3.974238 2.189699 3.510810 1.107842 4.779305 2.193080 5.092143 3.810235 4.180381 5.028236 2.509429 2.503494 4.357934 3.841328 1.779719 0.000000 2.094553 2.167120 2.718492 2.897896 4.178568 4.294057 1.110452 4.606689 2.172530 3.070123 2.485265 2.971599 3.301774 2.683051 4.826922 4.741100 4.848925 4.998005 0.000000 6.282846 4.017507 3.516278 3.524281 2.196243 2.191373 5.517683 1.107765 6.404687 4.190408 3.830502 4.372290 4.349212 3.860075 2.543759 2.503884 2.495395 2.536784 5.707806 0.000000 5.598351 3.428922 2.831125 2.850337 2.179057 2.180336 4.669203 1.110098 5.639787 4.063698 2.638779 3.838294 3.848778 2.686301 2.500929 3.092187 3.090820 2.503779 4.543073 1.781354 0.000000 2.730532 3.547893 4.751916 4.082692 6.082630 5.576457 2.194741 6.411998 1.106668 3.843982 4.886986 4.865586 3.742717 4.208016 6.930531 6.304407 5.797828 6.159296 2.548105 7.442580 6.581113 0.000000 2.867228 2.831255 4.301234 3.275489 5.323420 4.537821 2.203914 5.576342 1.107986 2.683419 4.780524 4.532225 2.737482 3.846651 6.315737 5.299112 4.474162 5.160577 3.100686 6.480484 6.010071 1.790432 0.000000 3.492224 2.927720 4.304899 2.770514 5.381675 4.250988 2.223636 5.303043 1.105436 3.381640 4.388922 4.814330 2.218050 2.836227 6.327756 5.692835 4.589551 4.626602 2.504786 6.292346 5.427017 1.784375 1.791107 0.000000 1.027178 3.396250 3.848133 4.686533 5.315953 5.955273 2.115212 6.222630 2.813149 3.649209 4.051155 3.380186 4.908989 4.869317 5.874552 5.504713 6.151503 6.844450 2.397475 7.236029 6.424706 2.592154 3.277386 3.784554 0.000000 1.028891 2.732460 3.357103 4.153345 4.550752 5.173098 2.104237 5.525603 2.796407 2.471919 4.005495 2.884157 4.335719 4.707262 5.243589 4.428302 5.093079 6.152437 2.978364 6.418077 6.006502 3.061505 2.720288 3.836682 1.690186 0.000000 2.8261541 1.0280488 0.8073357 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= 124 124 124 124 124 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 3916 NPrTT= 19155 LenC2= 3819 LenP2D= 13637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.73D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 124 124 124 124 124 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -368.983077703061 -369.058571698876 -0.075493995815 -369.271906689141 -0.213334990265 -369.272906946943 -0.001000257802 -369.274609047959 -0.001702101016 -369.274638825716 -0.000029777757 -369.274644363564 -0.000005537848 -369.274229596138 0.000414767426 -369.274230094374 -0.000000498235 -369.274230089140 0.000000005233 -369.274230110712 -0.000000021572 -369.274230111090 -0.000000000377 -369.274230111159 -0.000000000069 -369.274230111162 -0.000000000003 -369.274230111 14 3.678285506761e+02 -1.849555112762e+03 6.163638656388e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31126064. IVT= 66466 IEndB= 66466 NGot= 2818572288 MDV= 2788470698 LenX= 2788470698 LenY= 2788454881 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.41610069e-01 -4.37480138e-01 -1.99272766e-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 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006416423 0.015210798 0.000081117 0.002778938 0.001857374 0.011963699 0.004539872 0.004352443 -0.004649792 0.004031320 -0.002512053 -0.005357104 0.002968439 0.000986897 0.002521913 0.003521365 -0.001305870 0.002784706 -0.002132997 -0.006580849 -0.007782971 0.005987051 0.000123298 -0.002086805 -0.006683323 -0.011476051 0.006135535 -0.002473021 0.000087669 -0.009039752 -0.001652417 -0.000523124 0.007757657 -0.007776029 0.002434353 0.000272426 -0.006352621 -0.005019550 -0.001164000 -0.001150525 0.000503298 0.008281779 0.003712940 0.006803346 0.001397718 0.000397372 0.000499921 -0.008431493 0.000041068 -0.000358820 -0.008176480 0.003679031 -0.007031658 0.001389203 0.003123155 0.001425633 0.007412049 0.008213341 -0.000324736 -0.001536137 0.000562746 0.000004406 0.008253169 -0.007138329 0.001273145 0.001442629 0.001713870 -0.000646413 -0.007290014 0.002395565 -0.007631754 0.001062528 -0.009437659 0.004969615 0.006925256 0.003547272 0.002878682 -0.012166838 0.015210798 0.005396943 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -369.281838546540 -369.281848241106 -0.000009694566 -369.281848172699 0.000000068407 -369.281848365664 -0.000000192966 -369.281848371078 -0.000000005413 -369.281848371329 -0.000000000251 -369.281848371343 -0.000000000015 -369.281848371346 -0.000000000003 -369.281848371 8 3.671946033120e+02 -1.833754112250e+03 6.089029484324e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31124025. IVT= 66466 IEndB= 66466 NGot= 2818572288 MDV= 2788470698 LenX= 2788470698 LenY= 2788454881 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= 7750 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 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 -13.963608 -9.918984 -9.886818 -9.880542 -9.879552 -9.877978 -9.876493 -9.875943 -9.867923 -0.796146 -0.735508 -0.672252 -0.651784 -0.631523 -0.554536 -0.528866 -0.503124 -0.483538 -0.435312 -0.403694 -0.391621 -0.378073 -0.372131 -0.357172 -0.354397 -0.347397 -0.315202 -0.310221 -0.299355 -0.296421 -0.282725 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-0.44672 0.32625 -0.28411 -0.37639 1.44313 0.30208 -0.31329 0.25996 -1.39610 -0.16505 -0.48238 -0.70531 0.73134 0.33678 0.14479 0.93686 0.64108 -0.01481 0.41499 0.41959 -0.10173 0.06799 0.19184 -0.09052 0.14390 -0.00853 -0.12130 -0.15508 0.21883 0.08814 0.14355 0.20498 0.20123 -0.48453 -0.02153 0.00711 0.01957 -0.01662 -0.02170 -0.00391 0.04798 0.00130 -0.04979 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15936 0.83110 0.83673 0.78018 1.02149 1.09100 0.94930 0.29077 0.43141 0.17015 1.17436 0.81409 0.72507 0.55013 0.85547 0.86348 0.88535 -0.00467 0.00347 0.11205 1.17429 0.81420 0.72219 0.63032 0.86793 0.89617 0.89360 0.05965 0.18607 0.18409 1.17430 0.81421 0.72114 0.64278 0.86903 0.88652 0.89989 0.07908 0.16717 0.20957 1.17431 0.81425 0.72228 0.62806 0.86811 0.88252 0.90094 0.08942 0.12872 0.19509 1.17431 0.81424 0.72237 0.63044 0.86256 0.88741 0.90024 0.08756 0.13413 0.19262 1.17442 0.81410 0.73008 0.56882 0.85975 0.80014 0.90395 0.08105 0.02541 0.18351 1.17431 0.81428 0.72393 0.62002 0.89332 0.85516 0.90183 0.15210 0.05875 0.18760 1.17429 0.81427 0.72593 0.68929 0.89924 0.89044 0.90796 0.21627 0.17771 0.23550 0.51443 0.31195 0.51292 0.31290 0.51158 0.24305 0.51773 0.27194 0.51280 0.29787 0.51525 0.28992 0.51354 0.29907 0.51348 0.29762 0.51528 0.29084 0.51786 0.27519 0.51556 0.28857 0.51346 0.30001 0.51069 0.28282 0.50992 0.28522 0.51201 0.26385 0.50443 0.23182 0.50282 0.24809 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 N C C C C C C C C H H H H H H H H H H H H H H H H H -0.561497 0.021198 -0.428498 -0.463705 -0.403695 -0.405881 -0.141236 -0.381299 -0.730899 0.173628 0.174178 0.245372 0.210332 0.189336 0.194826 0.187392 0.188899 0.193887 0.206952 0.195869 0.186532 0.206489 0.204862 0.224132 0.263743 0.249081 0.00000 -3.86599127e-01 -3.21090062e-01 -1.51713053e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9826 -0.8161 -0.3856 1.3343 -53.9122 -61.8714 -56.0704 -0.2141 0.8777 -0.7832 3.3725 -4.5867 1.2142 -0.2141 0.8777 -0.7832 -21.8506 -0.7311 0.1652 5.3265 9.4971 -0.2322 -2.9037 3.7344 0.5859 1.8296 -1300.7584 -544.3061 -134.7729 -54.5636 -12.4101 -4.9931 -0.3509 -0.3795 -0.5870 -323.7893 -247.3750 -111.3463 -3.6698 1.8383 -9.4192 0 -369.2818484 3.896E-9 2.493E-5 2.50737,-3.4101275,0.9027575,-0.1591698,0.6525838,-0.5822627 C01 [X(C8H17N1)] -0.3865991 -0.3210901 -0.1517131 @ 0.000026905 0.000015962 -0.000032297 0.000076585 0.000063116 0.000028536 -0.000010274 -0.000018819 -0.000044208 -0.000016962 -0.000018693 -0.000011182 0.000026526 -0.000066499 -0.000015992 0.000021132 0.000010692 0.000002901 -0.000053968 0.000032612 -0.000009497 -0.000039736 0.000017366 0.000010964 -0.000023424 -0.000059980 -0.000025827 -0.000010791 -0.000007453 -0.000032968 -0.000019599 0.000007911 0.000017355 -0.000007370 0.000019340 0.000016826 -0.000013106 -0.000011838 0.000000464 -0.000002767 0.000015357 0.000035804 -0.000008681 0.000028661 0.000032118 -0.000004521 -0.000005749 0.000001492 0.000002475 0.000001832 -0.000000597 -0.000009392 -0.000024324 0.000023240 0.000009234 -0.000005013 0.000028109 0.000012963 0.000008078 0.000000951 -0.000006018 -0.000001617 0.000026352 0.000000942 0.000032760 -0.000014311 0.000021463 -0.000002211 -0.000029492 0.000021625 -0.000004924 -0.000005023 0.000016471 -0.000006789 0.000031379 -0.000009709 -0.000019777 -0.000035097 110.09230000000001 AuxInfo=1/0/N:9,8,5,6,3,4,7,2,1/E:(3,4)(5,6)/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s5s6;s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000110733 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 110.09230000000001 0 1 AuxInfo=1/0/N:9,8,5,6,3,4,7,2,1/E:(3,4)(5,6)/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s5s6;s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31594.inp" -scrdir="/scratch/" chk=000110733-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000110733 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 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000110 0.000033 0.019047 0.004157 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.045635e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 488.3747139684 124 284 124 36 36 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 26 26 26 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 0 110.09230000000001 AuxInfo=1/0/N:9,8,5,6,3,4,7,2,1/E:(3,4)(5,6)/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s5s6;s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.475022 0.000000 2.964443 1.551385 0.000000 3.877479 1.551124 2.538977 0.000000 4.373099 2.570750 1.545971 2.983751 0.000000 5.041267 2.568163 2.969479 1.549246 2.546428 0.000000 1.489316 1.557595 2.560756 2.597133 3.946203 3.969751 0.000000 5.298717 3.014543 2.551800 2.565714 1.546821 1.546561 4.466240 0.000000 2.530567 2.598462 3.958612 3.028912 5.166840 4.494396 1.553175 5.400519 0.000000 2.657793 1.116418 2.172072 2.165718 2.803104 2.801448 2.168085 3.371900 2.888859 0.000000 3.358125 2.174403 1.111783 2.796429 2.177524 3.358118 2.791868 2.814196 4.196720 3.085560 0.000000 2.546900 2.178227 1.104194 3.494190 2.204278 3.982686 2.743513 3.520787 4.236671 2.507581 1.777302 0.000000 4.181626 2.200370 3.508498 1.106457 3.985694 2.179224 2.850286 3.514004 2.675823 2.503675 3.815366 4.347710 0.000000 4.203616 2.181223 2.817260 1.111473 3.400018 2.184381 2.822858 2.850932 3.297195 3.085342 2.616374 3.810763 1.781541 0.000000 5.002122 3.527553 2.188828 3.990009 1.107712 3.510396 4.745403 2.192860 6.086437 3.812327 2.507087 2.539728 5.035285 4.228461 0.000000 4.505123 2.847140 2.182090 3.395782 1.110549 2.829423 4.262549 2.180141 5.367125 2.622799 3.094572 2.529376 4.218033 4.081333 1.779480 0.000000 5.184071 2.845472 3.386087 2.179152 2.826191 1.110446 4.286863 2.176776 4.695533 2.621790 4.048794 4.228137 2.485698 3.094603 3.837632 2.655993 0.000000 5.982419 3.524664 3.974238 2.189700 3.510810 1.107843 4.779306 2.193080 5.092144 3.810235 4.180382 5.028236 2.509430 2.503495 4.357934 3.841328 1.779719 0.000000 2.094553 2.167120 2.718492 2.897895 4.178567 4.294057 1.110452 4.606688 2.172530 3.070123 2.485265 2.971598 3.301775 2.683050 4.826921 4.741100 4.848925 4.998005 0.000000 6.282845 4.017506 3.516277 3.524282 2.196243 2.191372 5.517684 1.107765 6.404687 4.190408 3.830502 4.372289 4.349213 3.860075 2.543758 2.503884 2.495395 2.536785 5.707805 0.000000 5.598351 3.428922 2.831124 2.850337 2.179058 2.180336 4.669203 1.110098 5.639787 4.063699 2.638779 3.838293 3.848779 2.686301 2.500928 3.092187 3.090821 2.503780 4.543073 1.781354 0.000000 2.730532 3.547893 4.751917 4.082692 6.082629 5.576458 2.194740 6.411998 1.106668 3.843982 4.886986 4.865586 3.742717 4.208016 6.930531 6.304408 5.797828 6.159297 2.548105 7.442580 6.581113 0.000000 2.867229 2.831255 4.301234 3.275489 5.323420 4.537822 2.203913 5.576343 1.107987 2.683419 4.780525 4.532225 2.737482 3.846651 6.315737 5.299113 4.474163 5.160578 3.100687 6.480484 6.010071 1.790432 0.000000 3.492224 2.927720 4.304898 2.770513 5.381674 4.250988 2.223636 5.303042 1.105436 3.381640 4.388922 4.814329 2.218050 2.836226 6.327755 5.692835 4.589551 4.626602 2.504786 6.292346 5.427017 1.784375 1.791107 0.000000 1.027178 3.396250 3.848133 4.686532 5.315952 5.955273 2.115212 6.222629 2.813148 3.649209 4.051154 3.380186 4.908988 4.869316 5.874552 5.504713 6.151502 6.844450 2.397475 7.236029 6.424705 2.592154 3.277386 3.784554 0.000000 1.028892 2.732459 3.357103 4.153344 4.550751 5.173097 2.104236 5.525603 2.796407 2.471918 4.005495 2.884157 4.335719 4.707261 5.243588 4.428302 5.093079 6.152437 2.978363 6.418077 6.006501 3.061505 2.720288 3.836682 1.690186 0.000000 C8H17N 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 0 110.09230000000001 AuxInfo=1/0/N:9,8,5,6,3,4,7,2,1/E:(3,4)(5,6)/rA:26NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s5s6;s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.8261543 1.0280488 0.8073358 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= 3916 NPrTT= 19155 LenC2= 3819 LenP2D= 13637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.73D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 124 124 124 124 124 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -369.012465462180 -369.082217278844 -0.069751816663 -369.279585883568 -0.197368604725 -369.280314804163 -0.000728920594 -369.282051682073 -0.001736877910 -369.282080013314 -0.000028331242 -369.282085323629 -0.000005310315 -369.281835968193 0.000249355437 -369.281836299953 -0.000000331760 -369.281836295656 0.000000004297 -369.281836311863 -0.000000016208 -369.281836312089 -0.000000000226 -369.281836312128 -0.000000000039 -369.281836312138 -0.000000000010 -369.281836312 14 3.671946401128e+02 -1.833754153770e+03 6.089029633766e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31123989. IVT= 66430 IEndB= 66430 NGot= 402653184 MDV= 372551630 LenX= 372551630 LenY= 372535813 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= 7750 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31129855. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 3.91D-15 1.23D-09 XBig12= 7.55D+01 3.15D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 3.91D-15 1.23D-09 XBig12= 2.60D+00 4.01D-01. 78 vectors produced by pass 2 Test12= 3.91D-15 1.23D-09 XBig12= 3.58D-03 7.63D-03. 78 vectors produced by pass 3 Test12= 3.91D-15 1.23D-09 XBig12= 4.37D-07 7.12D-05. 28 vectors produced by pass 4 Test12= 3.91D-15 1.23D-09 XBig12= 1.77D-11 3.99D-07. 3 vectors produced by pass 5 Test12= 3.91D-15 1.23D-09 XBig12= 1.25D-15 4.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 343 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.715 0.138 90.540 0.535 -0.491 77.941 140.363 2.550 138.885 0.944 -1.745 140.432 (Enter /mnt/data/applications/G09/g09/l716.exe) PT738.500S Wed Aug 9 20:25:35 2017 -13.96361 -9.91898 -9.88682 -9.88054 -9.87955 -9.87798 -9.87649 -9.87594 -9.86792 -0.79615 -0.73551 -0.67225 -0.65178 -0.63152 -0.55454 -0.52887 -0.50312 -0.48354 -0.43531 -0.40369 -0.39162 -0.37807 -0.37213 -0.35717 -0.35440 -0.34740 -0.31520 -0.31022 -0.29935 -0.29642 -0.28273 -0.27501 -0.25867 -0.24416 -0.24160 -0.16884 0.07054 0.09983 0.10266 0.11137 0.11403 0.11813 0.12666 0.13403 0.15184 0.15402 0.15820 0.16288 0.17674 0.18539 0.18967 0.19611 0.20025 0.20544 0.21061 0.21768 0.22257 0.22787 0.23590 0.24365 0.25445 0.27863 0.28785 0.30352 0.31367 0.32874 0.33165 0.33954 0.35834 0.36768 0.37794 0.38711 0.39955 0.41427 0.43972 0.46693 0.47093 0.49134 0.49939 0.50641 0.53221 0.54456 0.55367 0.58163 0.60259 0.66257 0.71210 0.76071 0.78940 0.82195 0.85858 0.90449 0.95530 0.96839 0.96951 0.97338 1.00562 1.03564 1.05872 1.07683 1.09951 1.10607 1.12826 1.13548 1.15730 1.17224 1.18429 1.20647 1.23764 1.24551 1.30125 1.38172 1.41587 1.47986 1.52249 22.47039 22.57566 22.61862 22.63290 22.66987 22.68356 22.70192 22.71135 31.48900 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 N C C C C C C C C H H H H H H H H H H H H H H H H H -0.561491 0.021250 -0.428489 -0.463767 -0.403766 -0.405890 -0.141209 -0.381215 -0.730931 0.173612 0.174172 0.245370 0.210348 0.189346 0.194838 0.187406 0.188898 0.193886 0.206942 0.195856 0.186512 0.206491 0.204868 0.224141 0.263742 0.249079 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N C C C C C C C C -0.048669 0.194862 -0.008947 -0.064073 -0.021522 -0.023106 0.065733 0.001153 -0.095432 0.00000 -3.92572911e-01 3.13863593e-01 1.51471301e-01 1.03714721e+02 1.37944615e-01 9.05401868e+01 5.35285698e-01 -4.91163220e-01 7.79410953e+01 -25.3495 -11.5491 -4.2584 -0.0008 -0.0008 -0.0007 70.0859 107.1851 186.9196 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 70.0261 107.1813 186.9081 219.8816 224.3432 251.2280 296.0457 321.0956 389.5449 408.4588 426.9287 434.2852 487.1944 521.1110 667.6945 774.2685 785.4800 832.2530 859.7312 879.2465 890.8283 913.2951 940.2638 975.9273 1016.6185 1046.5674 1056.3539 1058.6453 1081.2714 1107.3162 1115.1845 1148.6471 1182.0304 1192.4559 1251.6696 1252.0992 1258.2705 1284.7573 1303.9091 1315.5123 1326.9082 1331.8716 1337.4644 1339.1007 1351.8118 1361.5595 1378.8052 1458.6239 1460.6860 1463.1430 1467.4752 1469.1675 1476.1387 1480.0001 1633.5071 2907.9521 2950.2550 2955.3833 2959.8228 2960.3823 2961.4509 2963.6091 2972.1339 3020.8272 3021.3803 3029.5941 3036.3791 3057.6308 3058.8425 3064.2995 3413.1369 3539.6546 2.8467 2.4581 2.7202 1.7368 1.1667 1.1738 1.7295 2.6639 1.9482 2.6025 2.8327 2.4142 2.4038 1.5211 1.5396 2.0737 1.4655 2.7819 1.5056 2.1323 1.4948 1.8856 1.9328 1.4619 1.5581 1.3706 1.5856 1.8500 1.5931 2.1090 2.1424 1.9156 1.8735 1.6055 1.2752 1.3832 1.2944 1.2898 1.3037 1.2607 1.4586 1.4247 1.5579 1.4736 1.3462 1.5191 1.2153 1.0822 1.0878 1.0839 1.0713 1.0784 1.0675 1.0761 1.0919 1.0803 1.0675 1.0668 1.0608 1.0609 1.0366 1.0645 1.0831 1.0984 1.0954 1.0985 1.1018 1.0943 1.0994 1.0986 1.0447 1.0959 0.0082 0.0166 0.0560 0.0495 0.0346 0.0436 0.0893 0.1618 0.1742 0.2558 0.3042 0.2683 0.3362 0.2434 0.4044 0.7324 0.5327 1.1353 0.6557 0.9712 0.6989 0.9267 1.0068 0.8204 0.9488 0.8845 1.0425 1.2216 1.0974 1.5236 1.5698 1.4891 1.5423 1.3451 1.1771 1.2777 1.2075 1.2543 1.3060 1.2854 1.5131 1.4891 1.6419 1.5569 1.4494 1.6592 1.3613 1.3566 1.3675 1.3672 1.3593 1.3714 1.3704 1.3888 1.7166 5.3822 5.4742 5.4901 5.4752 5.4781 5.3564 5.5087 5.6370 5.9056 5.8917 5.9405 5.9850 6.0278 6.0606 6.0777 7.1703 8.0896 0.2631 0.6353 1.2598 2.4221 40.5563 10.7064 4.6239 1.9742 1.4480 2.3975 2.1449 15.6121 2.9708 3.4625 192.0342 0.7438 0.1438 8.3116 3.1508 1.6357 10.4499 0.1441 1.1787 8.9395 4.9935 1.9562 2.5629 4.0852 1.3411 2.4638 1.9936 22.9646 0.5524 3.0243 1.5690 5.5785 4.7397 0.3859 0.6993 6.0161 0.2189 0.2404 0.5891 0.6830 11.3404 0.9156 17.5706 3.5045 7.0465 9.6485 9.0045 13.2512 11.3364 2.2165 38.3044 15.3569 17.7150 15.9558 35.3098 50.9627 28.9899 33.3367 62.0224 75.2507 81.6475 14.8170 119.5665 28.7804 59.5415 52.2655 4.3014 0.4573 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.04 0.22 0.00 -0.03 -0.01 0.02 0.01 -0.11 -0.02 0.01 0.10 0.02 -0.02 -0.12 -0.03 -0.02 0.12 0.00 -0.06 0.01 0.00 0.04 0.01 0.03 0.02 -0.22 0.01 -0.11 -0.01 0.01 0.11 -0.11 0.02 -0.01 -0.17 -0.04 -0.04 0.16 0.00 0.10 0.11 0.03 0.03 -0.22 0.03 -0.13 -0.13 -0.05 -0.14 0.12 -0.03 0.01 0.22 -0.01 -0.24 0.02 0.00 0.01 0.01 0.00 0.15 0.01 0.03 -0.01 -0.20 0.03 0.22 -0.25 0.06 -0.08 -0.38 -0.03 -0.01 0.26 0.00 0.21 0.22 -0.05 0.01 -0.09 -0.01 -0.02 0.13 -0.01 -0.03 0.16 -0.02 0.00 0.16 0.06 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.00 0.00 -0.03 0.02 -0.18 0.01 0.01 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