Gaussian 09 GINC-KIMIK2027 CBGUSER 000254427 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 146.12439999999998 0 1 AuxInfo=1/0/N:7,6,5,4,11,9,8,12,10,3,2,1/CRV:5.3,8.2,9.3,12.1/rA:27N1CCCCCCCCC3C3C2HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s8;s9s10;s1s10;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24213.inp" -scrdir="/scratch/" chk=000254427.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000254427 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 14 12 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 14.0030740 12.0000000 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 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 3 4 8 13 5 9 14 6 15 16 7 17 18 7 19 20 21 22 10 23 24 11 25 26 11 12 27 1.1567 1.549 1.5404 1.5431 1.1167 1.5403 1.5438 1.1167 1.534 1.1059 1.107 1.5341 1.1057 1.1069 1.5346 1.107 1.1061 1.107 1.106 1.5036 1.1113 1.1092 1.4946 1.1126 1.1094 1.3441 1.4356 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 8 2 2 2 5 5 9 2 2 2 6 6 15 3 3 3 7 7 17 4 4 4 7 7 19 5 5 5 6 6 21 2 2 2 10 10 23 3 3 3 11 11 25 8 8 11 9 9 10 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 11 11 11 4 8 13 8 13 13 5 9 14 9 14 14 6 15 16 15 16 16 7 17 18 17 18 18 7 19 20 19 20 20 6 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 11 12 12 10 27 27 110.7888 110.2348 108.4519 109.992 108.7782 108.5368 110.7818 110.1937 108.4027 110.1409 108.7697 108.4899 111.2119 109.9103 110.129 109.8785 109.5827 105.9952 111.2071 109.9197 110.1229 109.8704 109.5531 106.0362 111.0896 109.9161 109.858 109.8537 109.9923 106.0056 111.0798 109.9166 109.875 109.8378 109.9932 106.0137 112.0044 110.3915 109.5625 108.6498 110.4047 105.6314 113.0819 110.1657 109.5024 108.3526 110.0048 105.4486 123.9073 115.286 120.7978 122.8466 115.4078 121.7365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A55 A56 1 1 12 12 10 10 24 24 -1 -2 179.5757 estimate D2E/DX2|estimate D2E/DX2 180.0971 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 4 4 4 8 8 8 13 13 13 3 3 3 8 8 8 13 13 13 3 3 3 4 4 4 13 13 13 2 2 2 9 9 9 14 14 14 2 2 2 5 5 5 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 2 2 23 23 24 24 3 3 25 25 26 26 8 8 12 12 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 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 5 9 14 5 9 14 5 9 14 6 15 16 6 15 16 6 15 16 10 23 24 10 23 24 10 23 24 7 17 18 7 17 18 7 17 18 11 25 26 11 25 26 11 25 26 7 19 20 7 19 20 7 19 20 6 21 22 6 21 22 6 21 22 5 21 22 5 21 22 5 21 22 11 12 11 12 11 12 10 27 10 27 10 27 9 27 9 27 55.5101 177.6504 -63.7627 177.4949 -60.3648 58.2221 -63.8078 58.3325 176.9194 -55.8252 -177.7293 65.8542 -177.9519 60.1439 -56.2726 63.2962 -58.6079 -175.0244 45.7821 -75.4287 168.6483 168.2369 47.0261 -68.8969 -72.8632 165.926 50.003 -55.852 -177.7491 65.7826 -178.0232 60.0797 -56.3886 63.1996 -58.6975 -175.1658 44.6779 -76.7298 167.7323 167.196 45.7884 -69.7495 -73.8557 164.7367 49.1988 56.1997 -65.5954 178.1303 178.1223 56.3272 -59.947 -65.7974 172.4075 56.1332 56.225 -65.544 178.1618 178.1508 56.3817 -59.9125 -65.7411 172.4899 56.1956 -56.2296 65.5854 -178.0974 65.6019 -172.5831 -56.2659 -178.082 -56.267 60.0501 -17.2525 163.8276 104.9577 -73.9622 -139.6403 41.4399 -16.0007 165.0754 106.4241 -72.4998 -138.7764 42.2997 1.848 -179.2949 -179.289 -0.4319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 5014 LenP2D= 17719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.23D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00436 0.00464 0.00492 0.00562 0.00997 0.01320 0.01730 0.01743 0.01813 0.02895 0.03278 0.03668 0.03724 0.04027 0.04183 0.04465 0.04664 0.04749 0.04822 0.04834 0.05340 0.05468 0.05529 0.05676 0.05766 0.06115 0.06900 0.07867 0.08019 0.08070 0.08209 0.08229 0.08495 0.09422 0.09638 0.10367 0.10623 0.10904 0.12022 0.14520 0.14937 0.15315 0.16648 0.19386 0.19783 0.22723 0.22939 0.24671 0.27073 0.27363 0.27536 0.27748 0.28431 0.28820 0.29909 0.31143 0.31893 0.31899 0.32193 0.32381 0.32575 0.32679 0.32687 0.32913 0.32916 0.32926 0.32997 0.33021 0.33038 0.33058 0.33768 0.34628 0.39866 0.52796 1.11511 RFO step: Lambda=-5.86509570D-07. 1 2 0.00109795 0.00000088 0.00000081 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 2.26413 2.93582 2.92645 2.92325 2.10289 2.92559 2.92599 2.10245 2.92001 2.09440 2.09948 2.92113 2.09487 2.09984 2.92353 2.09711 2.09187 2.09718 2.09203 2.88548 2.09835 2.09238 2.85393 2.10330 2.09580 2.58592 2.72063 2.07509 1.94233 1.93745 1.87199 1.93070 1.89055 1.88843 1.94229 1.93108 1.87235 1.93782 1.88956 1.88823 1.95891 1.91476 1.89791 1.92553 1.90289 1.86099 1.95919 1.91445 1.89801 1.92614 1.90226 1.86091 1.93574 1.90996 1.92093 1.90586 1.92561 1.86426 1.93511 1.90984 1.92071 1.90623 1.92637 1.86414 1.96604 1.91563 1.91921 1.90133 1.90974 1.84809 1.98462 1.91122 1.92299 1.89537 1.90728 1.83629 2.14038 2.04302 2.09977 2.14789 2.05661 2.07868 3.10684 3.15590 0.92547 3.08859 -1.13848 3.08404 -1.03602 1.02010 -1.13948 1.02364 3.07976 -0.94753 -3.09477 1.15923 -3.10993 1.02601 -1.00317 1.10622 -1.04102 -3.07020 0.78833 -1.33342 2.92344 2.95354 0.83178 -1.19454 -1.26133 2.90010 0.87378 -0.94765 -3.09565 1.15856 -3.10695 1.02823 -1.00074 1.10591 -1.04210 -3.07106 0.74607 -1.37753 2.89397 2.91176 0.78816 -1.22353 -1.30030 2.85928 0.84760 0.96992 -1.13381 3.10576 3.11109 1.00735 -1.03626 -1.13396 3.04549 1.00188 0.96971 -1.13401 3.10592 3.11113 1.00741 -1.03585 -1.13404 3.04542 1.00217 -0.96944 1.13641 -3.10236 1.13672 -3.04061 -0.99620 -3.10256 -0.99671 1.04770 -0.27421 2.87291 1.85565 -1.28042 -2.41464 0.73248 -0.23392 2.91309 1.89846 -1.23770 -2.39040 0.75662 -0.01147 3.12464 3.12442 -0.02266 -0.00056 0.00005 0.00002 0.00008 -0.00003 0.00003 0.00007 -0.00002 0.00002 0.00003 -0.00001 0.00003 0.00003 -0.00002 0.00005 0.00000 0.00003 0.00000 0.00003 0.00004 -0.00001 0.00002 0.00002 -0.00002 0.00006 0.00006 0.00018 0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00003 -0.00003 -0.00004 0.00005 -0.00002 0.00003 -0.00009 0.00006 -0.00008 0.00002 -0.00001 0.00000 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 0.00000 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00004 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00021 0.00004 0.00018 0.00023 -0.00008 0.00017 0.00022 -0.00009 0.00016 0.00001 -0.00008 0.00015 0.00001 -0.00008 0.00001 -0.00005 0.00004 -0.00005 0.00004 0.00007 -0.00005 0.00001 0.00008 -0.00005 0.00004 -0.00003 0.00013 0.00000 0.00004 0.00005 -0.00014 0.00028 -0.00015 -0.00012 0.00007 0.00010 -0.00017 0.00024 -0.00016 -0.00011 0.00020 0.00001 -0.00002 -0.00001 -0.00004 -0.00016 0.00018 0.00003 -0.00003 -0.00001 -0.00004 -0.00015 0.00007 -0.00002 0.00019 -0.00006 -0.00002 -0.00018 0.00007 -0.00001 0.00019 -0.00007 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0.00031 -0.00054 0.00046 0.00004 -0.00061 -0.00022 0.00027 -0.00004 0.00027 -0.00059 0.00032 -0.00104 0.00027 0.00032 0.00063 0.00062 0.00039 0.00070 0.00069 0.00037 0.00068 0.00067 -0.00010 -0.00005 0.00021 -0.00009 -0.00003 0.00022 0.00012 0.00017 0.00043 0.00078 0.00020 0.00085 0.00069 0.00012 0.00076 0.00051 -0.00006 0.00058 -0.00024 -0.00023 -0.00002 -0.00066 -0.00065 -0.00043 -0.00036 -0.00035 -0.00014 -0.00195 -0.00297 -0.00210 -0.00173 -0.00274 -0.00187 -0.00208 -0.00309 -0.00222 -0.00022 -0.00056 -0.00016 -0.00032 -0.00065 -0.00026 -0.00057 -0.00090 -0.00051 -0.00016 -0.00040 -0.00006 -0.00021 -0.00045 -0.00011 -0.00043 -0.00067 -0.00033 0.00040 0.00061 0.00025 0.00069 0.00090 0.00054 0.00031 0.00052 0.00016 -0.00089 -0.00134 -0.00059 -0.00104 -0.00076 -0.00121 0.00199 0.00227 0.00291 0.00319 0.00245 0.00273 -0.00054 -0.00082 -0.00007 -0.00035 2.26355 2.93599 2.92650 2.92344 2.10283 2.92563 2.92627 2.10239 2.92008 2.09448 2.09943 2.92120 2.09494 2.09978 2.92373 2.09711 2.09195 2.09718 2.09211 2.88551 2.09830 2.09247 2.85392 2.10322 2.09601 2.58599 2.72103 2.07517 1.94219 1.93744 1.87230 1.93084 1.89042 1.88826 1.94224 1.93137 1.87240 1.93792 1.88931 1.88807 1.95899 1.91465 1.89808 1.92551 1.90301 1.86075 1.95920 1.91440 1.89817 1.92616 1.90235 1.86068 1.93584 1.91006 1.92096 1.90603 1.92559 1.86388 1.93516 1.90992 1.92080 1.90636 1.92636 1.86377 1.96605 1.91561 1.91901 1.90178 1.90990 1.84766 1.98491 1.91153 1.92245 1.89583 1.90732 1.83567 2.14016 2.04329 2.09972 2.14815 2.05602 2.07900 3.10580 3.15617 0.92579 3.08922 -1.13786 3.08443 -1.03532 1.02079 -1.13911 1.02432 3.08042 -0.94763 -3.09482 1.15944 -3.11002 1.02598 -1.00295 1.10634 -1.04085 -3.06978 0.78911 -1.33322 2.92429 2.95423 0.83190 -1.19378 -1.26082 2.90004 0.87436 -0.94789 -3.09588 1.15855 -3.10761 1.02759 -1.00117 1.10555 -1.04245 -3.07120 0.74412 -1.38050 2.89187 2.91003 0.78541 -1.22540 -1.30238 2.85619 0.84538 0.96970 -1.13437 3.10560 3.11077 1.00670 -1.03652 -1.13452 3.04459 1.00137 0.96955 -1.13441 3.10586 3.11092 1.00696 -1.03596 -1.13447 3.04475 1.00184 -0.96905 1.13702 -3.10212 1.13741 -3.03971 -0.99566 -3.10225 -0.99618 1.04786 -0.27510 2.87157 1.85506 -1.28146 -2.41540 0.73127 -0.23193 2.91536 1.90138 -1.23452 -2.38794 0.75935 -0.01201 3.12381 3.12435 -0.02301 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000557 0.000050 0.005777 0.001098 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.334523e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 3 4 8 13 5 9 14 6 15 16 7 17 18 7 19 20 21 22 10 23 24 11 25 26 11 12 27 1.1981 1.5536 1.5486 1.5469 1.1128 1.5482 1.5484 1.1126 1.5452 1.1083 1.111 1.5458 1.1086 1.1112 1.5471 1.1097 1.107 1.1098 1.1071 1.5269 1.1104 1.1072 1.5102 1.113 1.109 1.3684 1.4397 1.0981 -DE/DX = -0.0006|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 3 4 4 8 2 2 2 5 5 9 2 2 2 6 6 15 3 3 3 7 7 17 4 4 4 7 7 19 5 5 5 6 6 21 2 2 2 10 10 23 3 3 3 11 11 25 8 8 11 9 9 10 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 11 11 11 4 8 13 8 13 13 5 9 14 9 14 14 6 15 16 15 16 16 7 17 18 17 18 18 7 19 20 19 20 20 6 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 11 12 12 10 27 27 111.2871 111.0079 107.2571 110.6211 108.3206 108.1993 111.2848 110.643 107.278 111.0288 108.2636 108.1879 112.2373 109.7075 108.7421 110.3247 109.0278 106.6271 112.2536 109.6901 108.7477 110.3598 108.9914 106.6223 110.9099 109.4329 110.0614 109.1977 110.3292 106.8142 110.8736 109.4257 110.0483 109.2191 110.3727 106.8071 112.6457 109.7577 109.9626 108.9379 109.42 105.8875 113.7104 109.5049 110.1792 108.5968 109.2791 105.2115 122.6349 117.0566 120.3078 123.0649 117.835 119.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001 A55 1 12 10 24 -1 178.0086 -DE/DX|=|-0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 4 4 4 8 8 8 13 13 13 3 3 3 8 8 8 13 13 13 3 3 3 4 4 4 13 13 13 2 2 2 9 9 9 14 14 14 2 2 2 5 5 5 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 2 2 23 23 24 24 3 3 25 25 26 26 8 8 12 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 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 9 14 5 9 14 5 9 14 6 15 16 6 15 16 6 15 16 10 23 24 10 23 24 10 23 24 7 17 18 7 17 18 7 17 18 11 25 26 11 25 26 11 25 26 7 19 20 7 19 20 7 19 20 6 21 22 6 21 22 6 21 22 5 21 22 5 21 22 5 21 22 11 12 11 12 11 12 10 27 10 27 10 27 9 27 9 53.0253 176.9633 -65.2299 176.7024 -59.3596 58.4472 -65.2876 58.6503 176.4571 -54.2892 -177.3171 66.4193 -178.1861 58.7861 -57.4776 63.3817 -59.6461 -175.9098 45.1681 -76.3995 167.5007 169.2252 47.6576 -68.4421 -72.2687 166.1636 50.0639 -54.2961 -177.3678 66.3809 -178.0149 58.9134 -57.3379 63.364 -59.7077 -175.959 42.7468 -78.9268 165.8124 166.8315 45.158 -70.1029 -74.5017 163.8247 48.5639 55.5724 -64.9627 177.9469 178.2522 57.717 -59.3733 -64.971 174.4939 57.4035 55.5603 -64.9738 177.9564 178.2543 57.7203 -59.3495 -64.976 174.49 57.4201 -55.5451 65.1115 -177.7523 65.1294 -174.214 -57.0778 -177.7638 -57.1072 60.029 -15.7112 164.6057 106.3207 -73.3625 -138.3488 41.968 -13.4029 166.9079 108.774 -70.9152 -136.9597 43.351 -0.6569 179.0286 179.0162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.12439999999998 AuxInfo=1/0/N:7,6,5,4,11,9,8,12,10,3,2,1/CRV:5.3,8.2,9.3,12.1/rA:27N1CCCCCCCCC3C3C2HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s8;s9s10;s1s10;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.912140 0.000000 5.445299 1.549039 0.000000 6.015714 1.540359 2.542829 0.000000 6.934060 2.542644 1.540265 2.963182 0.000000 7.383945 2.536869 2.968608 1.533988 2.530173 0.000000 7.744940 2.968607 2.536802 2.530237 1.534091 1.534569 0.000000 3.505286 1.543141 2.536596 2.525732 3.905039 3.895243 4.379631 0.000000 4.926637 2.536509 1.543808 3.905458 2.528498 4.381338 3.897390 2.993798 0.000000 2.592296 2.526013 2.865549 3.863067 4.342412 5.050233 5.226389 1.503586 2.493901 0.000000 3.480588 2.874151 2.535018 4.354910 3.864642 5.233582 5.057234 2.514383 1.494588 1.344088 0.000000 1.156679 3.816064 4.292477 5.006518 5.777709 6.319816 6.615173 2.483114 3.813783 1.435635 2.417352 0.000000 5.132660 1.116741 2.177537 2.174232 2.801226 2.798288 3.361797 2.173502 2.746118 2.872933 3.101381 4.077293 0.000000 5.521110 2.176860 1.116699 2.800265 2.174008 3.360540 2.797219 2.744803 2.173437 3.104825 2.893449 4.418529 3.093824 0.000000 6.038869 2.180801 3.503213 1.105880 3.965364 2.174796 3.488618 2.767422 4.709958 4.214408 4.935709 5.147284 2.497188 3.810646 0.000000 6.099125 2.184418 2.837678 1.106972 3.391859 2.171817 2.819775 2.739801 4.259140 4.075604 4.626474 5.136031 3.096723 2.639159 1.767206 0.000000 7.488419 3.502989 2.180704 3.965366 1.105701 3.488363 2.174648 4.709786 2.770157 4.924727 4.215884 6.341069 3.811389 2.497591 5.011312 4.216005 0.000000 7.154439 2.836744 2.184211 3.390752 1.106910 2.818744 2.171480 4.258848 2.743856 4.606884 4.068661 6.013021 2.639368 3.096504 4.214668 4.083122 1.767490 0.000000 7.608945 2.829030 3.396417 2.176135 2.822186 1.107026 2.175845 4.246146 4.579797 5.308245 5.442316 6.557515 2.633546 4.060347 2.489070 3.087240 3.827014 2.659763 0.000000 8.189733 3.495261 3.971142 2.174688 3.489589 1.106086 2.176917 4.694850 5.437702 5.967598 6.250408 7.169979 3.807226 4.179552 2.510938 2.482437 4.327750 3.824098 1.767536 0.000000 7.884697 3.395942 2.828553 2.821934 2.176243 2.175654 1.107040 4.576922 4.247093 5.440940 5.320781 6.781731 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1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.16033 0.82969 0.94470 0.73592 1.06688 0.84934 0.83323 0.15533 0.20138 0.22027 1.17431 0.81410 0.72092 0.55793 0.85812 0.86883 0.89337 0.00747 0.02619 0.14256 1.17432 0.81412 0.72118 0.55851 0.86599 0.86127 0.89294 0.02120 0.01401 0.14319 1.17428 0.81419 0.72230 0.63552 0.86759 0.89173 0.90766 0.07156 0.17000 0.20769 1.17428 0.81418 0.72234 0.63460 0.86517 0.89446 0.90684 0.08783 0.15754 0.20553 1.17428 0.81423 0.72273 0.62036 0.87876 0.88185 0.90391 0.11586 0.11162 0.18817 1.17428 0.81423 0.72272 0.62012 0.89763 0.86350 0.90324 0.15722 0.06966 0.18666 1.17424 0.81407 0.72136 0.70098 0.87229 0.89047 0.92221 0.11055 0.16423 0.24476 1.17424 0.81415 0.72320 0.65866 0.87182 0.90337 0.91295 0.05266 0.17705 0.21308 1.17431 0.81404 0.75269 0.35521 0.86353 0.94036 0.82384 -0.14593 -0.18962 0.19696 1.17442 0.81395 0.75119 0.57652 0.92433 0.93772 0.73138 0.14551 0.09103 0.22529 1.17456 0.81353 0.78395 0.33941 0.95235 0.81035 0.80052 0.17041 0.26160 0.21155 0.51365 0.24494 0.51372 0.24707 0.51584 0.28029 0.51438 0.28459 0.51604 0.28279 0.51442 0.28640 0.51461 0.28678 0.51574 0.28038 0.51454 0.28719 0.51583 0.28097 0.50897 0.25642 0.51076 0.24894 0.50713 0.26445 0.51077 0.26336 0.51670 0.23714 -4.9151 1.4427 0.1060 5.1236 -96.8139 -69.1097 -71.7155 5.7397 0.4048 0.1546 -17.6009 10.1033 7.4975 5.7397 0.4048 0.1546 -96.4757 7.8621 -0.7650 11.2855 27.5918 1.9420 7.9783 -0.4918 0.2229 -0.2496 -3127.3828 -669.2034 -145.4411 127.4554 3.9801 12.1095 -7.6155 -4.3736 1.5390 -541.7392 -445.0193 -137.5727 1.0254 2.9725 -3.1880 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 0 146.12439999999998 AuxInfo=1/0/N:7,6,5,4,11,9,8,12,10,3,2,1/CRV:5.3,8.2,9.3,12.1/rA:27N1CCCCCCCCC3C3C2HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s8;s9s10;s1s10;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.994489 0.000000 5.531821 1.553570 0.000000 6.112094 1.548611 2.560985 0.000000 7.035055 2.560572 1.548155 2.971460 0.000000 7.497486 2.568468 3.000019 1.545205 2.546975 0.000000 7.860438 3.000267 2.568824 2.547044 1.545796 1.547068 0.000000 3.582039 1.546918 2.555317 2.545296 3.931333 3.931157 4.418936 0.000000 5.007118 2.550901 1.548365 3.929582 2.552364 4.420540 3.937000 3.015923 0.000000 2.637381 2.558003 2.907421 3.909376 4.398390 5.115817 5.296813 1.526928 2.531478 0.000000 3.545993 2.895026 2.561022 4.393274 3.904088 5.286690 5.114877 2.541195 1.510233 1.368407 0.000000 1.198125 3.863370 4.338716 5.072979 5.837934 6.400743 6.694262 2.530636 3.848707 1.439694 2.435908 0.000000 5.210117 1.112801 2.162787 2.172533 2.812447 2.823808 3.386838 2.169460 2.743969 2.891063 3.097862 4.115901 0.000000 5.592382 2.162894 1.112566 2.812507 2.171213 3.385784 2.822970 2.748650 2.170400 3.131789 2.917661 4.451543 3.068223 0.000000 6.122910 2.187260 3.519034 1.108308 3.979735 2.192187 3.511857 2.775960 4.730773 4.246914 4.963657 5.205400 2.500654 3.819382 0.000000 6.187080 2.176724 2.843017 1.110994 3.382116 2.177466 2.820776 2.751286 4.269871 4.112030 4.659515 5.195107 3.086541 2.639776 1.779697 0.000000 7.580703 3.518783 2.186818 3.980210 1.108555 3.512384 2.193342 4.734219 2.785188 4.974781 4.249602 6.391355 3.819126 2.499511 5.030696 4.212828 0.000000 7.246435 2.842416 2.176539 3.381707 1.111186 2.820196 2.177651 4.271678 2.758720 4.650299 4.091211 6.062374 2.639281 3.085713 4.211734 4.063747 1.779993 0.000000 7.713436 2.851776 3.405745 2.181791 2.824259 1.109744 2.180377 4.272733 4.597847 5.359116 5.471446 6.626639 2.654671 4.065862 2.510113 3.093468 3.834542 2.643073 0.000000 8.299512 3.524211 4.006652 2.187816 3.510309 1.106972 2.192884 4.728354 5.479258 6.031028 6.305609 7.250160 3.831483 4.213314 2.528999 2.497729 4.359067 3.830787 1.779783 0.000000 7.978352 3.406303 2.852294 2.824737 2.182244 2.180683 1.109781 4.596443 4.278177 5.493711 5.370775 6.841611 4.067101 2.654043 3.834624 2.644241 2.511244 3.093700 3.093212 2.504039 0.000000 8.901326 4.006897 3.524355 3.510594 2.188231 2.193502 1.107056 5.477741 4.735476 6.312261 6.026425 7.725791 4.214337 3.830475 4.358686 3.831639 2.529889 2.497744 2.504211 2.539070 1.779798 0.000000 3.817947 2.187979 2.937560 2.691069 4.306145 4.152678 4.577205 1.110398 3.602326 2.159866 3.162799 2.904912 3.083364 2.695439 2.967519 2.430772 5.016733 4.874129 4.734641 4.782967 4.489438 5.679250 0.000000 3.515362 2.188255 3.506191 2.859701 4.737320 4.286576 5.080805 1.107239 3.936772 2.163736 3.339098 2.691767 2.439744 3.802061 2.642276 3.205172 5.641048 4.922418 4.474570 4.980828 5.347194 6.093483 1.769774 0.000000 5.530217 2.952610 2.187937 4.317086 2.679360 4.580283 4.146005 3.631096 1.113021 3.166702 2.142833 4.410055 2.714813 3.080331 5.032287 4.882240 2.945388 2.421475 4.494354 5.681747 4.726571 4.772387 4.411852 4.364458 0.000000 5.608653 3.503618 2.193661 4.740131 2.886252 5.095657 4.309423 3.927320 1.109047 3.323555 2.148675 4.512969 3.804060 2.436137 5.640971 4.921018 2.675244 3.236125 5.364952 6.107825 4.492463 5.009560 4.318135 4.922290 1.765380 0.000000 3.518253 3.984219 3.554356 5.490632 4.785747 6.351625 6.096222 3.531530 2.243944 2.130702 1.098092 2.644325 4.088668 3.851439 6.037529 5.739766 4.973046 4.901860 6.491452 7.384374 6.343579 6.955849 4.098787 4.224022 2.653364 2.503679 0.000000 2.1727008 0.5347798 0.4442922 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 5003 LenP2D= 17654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.32D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -481.981070756665 -482.030504444914 -0.049433688249 -482.179609060770 -0.149104615857 -481.735592259223 0.444016801547 -482.168865859112 -0.433273599889 -482.225685943172 -0.056820084060 -482.225851155867 -0.000165212694 -482.225891324819 -0.000040168952 -482.225901157626 -0.000009832807 -482.225922761695 -0.000021604069 -482.225922868696 -0.000000107001 -482.225922820794 0.000000047902 -482.225922921983 -0.000000101189 -482.225922928426 -0.000000006443 -482.225922929196 -0.000000000769 -482.225922929223 -0.000000000027 -482.225922929231 -0.000000000008 -482.225922929 17 4.799835197024e+02 -2.483477079723e+03 8.389290402899e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.93375771e+00 5.67611590e-01 4.17225947e-02 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 7 6 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 0.085959866 -0.028842631 -0.001757232 0.002453524 -0.003495266 -0.005663241 -0.000075672 0.004271881 0.005677244 -0.000494506 -0.003142292 0.004713649 -0.001746517 0.002136136 -0.004901788 -0.005792246 -0.006254593 -0.000924870 -0.008234486 0.002550947 0.000758072 -0.007333553 -0.006988601 0.002109165 -0.006436136 0.002715210 -0.003330952 0.015237858 -0.016962999 -0.001743322 -0.003459300 0.021527531 0.002538465 -0.078370013 0.030545112 0.001247494 -0.000306447 0.000708488 -0.003248247 -0.000150903 -0.000715448 0.003342849 0.001068825 -0.001559057 0.001030317 0.000756758 0.001706840 -0.002217119 0.000271508 0.002084676 -0.001071275 0.001367502 -0.001131102 0.002362317 0.000865116 0.001174249 0.001571292 -0.000924981 -0.000777376 -0.000378119 0.001304382 -0.000620106 -0.001562342 -0.001286839 0.000280600 0.000355365 -0.001407008 -0.000150063 0.000615649 0.000659948 0.001221131 -0.000689838 -0.001309881 0.000041397 -0.000236918 0.000765531 0.000421771 0.000723889 0.006617671 -0.000746435 0.000679498 0.085959866 0.014444831 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -482.231556846122 -482.231897430425 -0.000340584302 -482.231901839275 -0.000004408851 -482.231900864306 0.000000974969 -482.231904468943 -0.000003604636 -482.231948266552 -0.000043797610 -482.231948400510 -0.000000133958 -482.231948387949 0.000000012561 -482.231948406475 -0.000000018526 -482.231948407964 -0.000000001489 -482.231948407991 -0.000000000027 -482.231948408000 -0.000000000009 -482.231948408015 -0.000000000015 -482.231948408 13 4.795513969953e+02 -2.471002646686e+03 8.329401506957e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.008753 -9.945398 -9.941702 -9.928518 -9.912875 -9.912713 -9.909436 -9.909349 -9.897498 -9.896697 -9.895715 -9.895436 -0.830315 -0.786635 -0.743856 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0.00036 -0.00002 0.00086 0.00013 -0.00046 0.00933 -0.01363 -0.00434 -0.00053 0.00171 0.00196 0.00548 0.01755 0.00141 -0.00569 0.00830 0.07657 0.00288 0.02705 0.01637 0.04001 -0.04033 -0.01626 -0.05265 0.12312 0.03632 0.10563 0.06743 0.01486 -0.00023 0.00111 -0.01703 -0.02412 -0.02791 -0.03689 -0.08301 0.00422 0.00916 -0.02814 0.02462 -0.19584 -0.17413 -0.18395 0.11264 -0.04118 -0.26553 0.03743 0.62546 0.40176 -0.46249 -0.43611 -0.21568 -0.49430 0.45061 0.21599 -0.24740 -0.20814 -0.34767 0.03763 -0.43031 -0.11401 0.03120 0.09390 0.45257 -0.44803 0.56959 -0.81895 0.60601 0.76277 -0.43962 -0.82409 -0.40700 -1.70121 0.95007 1.32033 0.09252 0.68834 0.30291 -0.40469 0.10516 0.13121 0.34125 -0.75902 0.15221 -0.23141 0.03420 0.05349 0.16526 0.55105 -0.64028 -0.30719 0.91041 -0.41874 0.23633 1.06760 0.20337 0.44445 -0.67923 3.25403 0.14019 -0.92115 0.53367 0.78261 -0.42887 -0.52810 -0.41617 0.65724 0.56714 0.10612 0.21554 -1.56561 -0.53435 -1.61487 0.60739 0.07465 -0.03095 0.16455 -0.64113 -0.20674 0.13175 0.12732 -1.27498 -1.35484 -1.66208 -1.46776 -2.37560 -1.59331 -0.33798 0.74254 1.50740 0.78696 -0.12677 -0.04333 -0.02044 -0.03778 0.01830 -0.08737 -0.02105 -0.01734 -0.03869 -0.06733 0.01344 0.03017 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.16044 0.82964 0.95185 0.76165 1.03997 0.83684 0.82857 0.16619 0.21639 0.23553 1.17432 0.81411 0.72113 0.55878 0.85398 0.86583 0.89628 0.00711 0.02105 0.14995 1.17432 0.81412 0.72132 0.55987 0.86152 0.85832 0.89612 0.01848 0.01083 0.15103 1.17430 0.81420 0.72185 0.64294 0.86212 0.88888 0.90597 0.07062 0.16845 0.20075 1.17430 0.81419 0.72192 0.64181 0.85942 0.89174 0.90492 0.08592 0.15740 0.19885 1.17430 0.81424 0.72241 0.62857 0.87382 0.87844 0.90192 0.11415 0.11104 0.18540 1.17430 0.81424 0.72243 0.62833 0.89426 0.85820 0.90132 0.15368 0.07065 0.18407 1.17427 0.81408 0.72181 0.70290 0.86416 0.88628 0.92386 0.10781 0.16641 0.23351 1.17426 0.81416 0.72323 0.66478 0.86394 0.90237 0.91391 0.05483 0.17584 0.20587 1.17435 0.81408 0.75198 0.37708 0.85610 0.92974 0.81712 -0.14233 -0.17900 0.20475 1.17447 0.81398 0.75251 0.59068 0.91834 0.92597 0.72292 0.13700 0.08562 0.23075 1.17462 0.81361 0.78713 0.36504 0.93966 0.79556 0.78709 0.15469 0.26147 0.21970 0.51521 0.25286 0.51536 0.25465 0.51450 0.28344 0.51278 0.29384 0.51455 0.28612 0.51275 0.29560 0.51339 0.29184 0.51486 0.28213 0.51332 0.29220 0.51488 0.28281 0.50913 0.26010 0.51112 0.25008 0.50670 0.26812 0.51022 0.26271 0.51346 0.24648 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 N C 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 -0.027060 -0.062538 -0.065925 -0.450075 -0.450480 -0.404288 -0.401487 -0.595081 -0.493197 0.396131 -0.352223 -0.298569 0.231931 0.229990 0.202065 0.193374 0.199335 0.191653 0.194770 0.203013 0.194485 0.202309 0.230771 0.238792 0.225176 0.227069 0.240059 0.00000 -1.98837973e+00 5.74873322e-01 5.81685272e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0540 1.4612 0.1478 5.2630 -97.3380 -69.1594 -72.1327 5.8278 0.6410 0.1432 -17.7947 10.3840 7.4107 5.8278 0.6410 0.1432 -104.5719 7.9346 -0.4385 10.2990 27.8918 3.0956 6.9467 -0.4757 0.4963 -0.2529 -3223.2925 -675.1586 -146.5267 131.0150 10.7157 11.4500 -8.8331 -2.6832 0.8036 -554.6283 -459.1491 -139.0559 0.4827 4.1534 -3.4186 0 -482.2319484 3.379E-9 1.118E-4 -13.2299042,7.7202176,5.5096866,4.3327896,0.4765811,0.1064355 C01 [X(C11H15N1)] -1.9883797 0.5748733 0.0581685 @ -0.000534816 0.000178512 -0.000000060 -0.000042946 -0.000030304 0.000063763 -0.000045037 -0.000011280 -0.000064141 -0.000011892 0.000054394 -0.000038776 0.000000656 -0.000058845 0.000038479 0.000054046 -0.000001145 0.000016352 0.000036643 -0.000008121 -0.000008645 0.000074456 0.000112546 -0.000033094 0.000110992 -0.000027062 0.000119544 -0.000123412 -0.000032833 -0.000029665 0.000014268 -0.000044163 -0.000036985 0.000732923 -0.000112246 -0.000015425 0.000014568 -0.000037993 -0.000024492 -0.000025192 0.000026833 0.000024801 0.000032448 -0.000036122 -0.000006901 0.000014410 -0.000030026 0.000010864 -0.000018805 0.000022172 0.000013711 -0.000016949 0.000005880 -0.000010183 -0.000016764 -0.000058137 0.000002550 -0.000015700 -0.000041036 0.000014210 -0.000040784 0.000003260 0.000002165 -0.000040528 -0.000024581 -0.000009589 -0.000016049 -0.000022898 0.000016914 0.000001236 -0.000036760 -0.000028718 -0.000026235 0.000071699 -0.000043272 -0.000068799 0.000052240 -0.000025006 -0.000042741 0.000086015 0.000051597 146.12439999999998 AuxInfo=1/0/N:7,6,5,4,11,9,8,12,10,3,2,1/CRV:5.3,8.2,9.3,12.1/rA:27N1CCCCCCCCC3C3C2HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s8;s9s10;s1s10;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000254427 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.12439999999998 0 1 AuxInfo=1/0/N:7,6,5,4,11,9,8,12,10,3,2,1/CRV:5.3,8.2,9.3,12.1/rA:27N1CCCCCCCCC3C3C2HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s8;s9s10;s1s10;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24722.inp" -scrdir="/scratch/" chk=000254427-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000254427 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 14 12 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 14.0030740 12.0000000 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 2 0 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 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| 0.000734 0.000112 0.018289 0.004596 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.899157e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 676.2791193408 150 348 150 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 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 0 146.12439999999998 AuxInfo=1/0/N:7,6,5,4,11,9,8,12,10,3,2,1/CRV:5.3,8.2,9.3,12.1/rA:27N1CCCCCCCCC3C3C2HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s8;s9s10;s1s10;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.994490 0.000000 5.531822 1.553570 0.000000 6.112095 1.548612 2.560985 0.000000 7.035056 2.560572 1.548155 2.971460 0.000000 7.497486 2.568468 3.000019 1.545204 2.546975 0.000000 7.860439 3.000267 2.568823 2.547044 1.545796 1.547068 0.000000 3.582039 1.546919 2.555317 2.545297 3.931333 3.931157 4.418936 0.000000 5.007119 2.550900 1.548365 3.929582 2.552364 4.420540 3.937000 3.015923 0.000000 2.637381 2.558003 2.907421 3.909376 4.398390 5.115817 5.296813 1.526927 2.531478 0.000000 3.545994 2.895026 2.561023 4.393274 3.904088 5.286690 5.114877 2.541195 1.510232 1.368408 0.000000 1.198125 3.863370 4.338716 5.072980 5.837934 6.400743 6.694262 2.530636 3.848707 1.439695 2.435909 0.000000 5.210118 1.112802 2.162787 2.172534 2.812447 2.823808 3.386838 2.169460 2.743969 2.891063 3.097863 4.115902 0.000000 5.592382 2.162893 1.112566 2.812507 2.171213 3.385784 2.822970 2.748650 2.170401 3.131789 2.917661 4.451543 3.068223 0.000000 6.122911 2.187260 3.519034 1.108307 3.979735 2.192186 3.511856 2.775961 4.730773 4.246914 4.963657 5.205400 2.500654 3.819381 0.000000 6.187080 2.176724 2.843017 1.110994 3.382115 2.177465 2.820776 2.751286 4.269871 4.112029 4.659515 5.195107 3.086541 2.639775 1.779697 0.000000 7.580703 3.518783 2.186818 3.980210 1.108556 3.512384 2.193343 4.734219 2.785187 4.974781 4.249602 6.391355 3.819126 2.499511 5.030696 4.212828 0.000000 7.246436 2.842416 2.176540 3.381707 1.111186 2.820197 2.177652 4.271679 2.758720 4.650299 4.091211 6.062374 2.639281 3.085713 4.211734 4.063748 1.779994 0.000000 7.713437 2.851776 3.405745 2.181791 2.824259 1.109743 2.180377 4.272734 4.597847 5.359116 5.471447 6.626640 2.654671 4.065862 2.510113 3.093468 3.834542 2.643074 0.000000 8.299512 3.524211 4.006652 2.187815 3.510309 1.106972 2.192883 4.728354 5.479258 6.031027 6.305609 7.250160 3.831483 4.213313 2.528998 2.497728 4.359067 3.830788 1.779782 0.000000 7.978352 3.406303 2.852294 2.824737 2.182244 2.180683 1.109781 4.596443 4.278177 5.493711 5.370775 6.841611 4.067101 2.654043 3.834623 2.644241 2.511244 3.093701 3.093211 2.504039 0.000000 8.901327 4.006898 3.524355 3.510594 2.188231 2.193503 1.107056 5.477742 4.735477 6.312261 6.026426 7.725791 4.214337 3.830475 4.358686 3.831639 2.529889 2.497744 2.504210 2.539070 1.779798 0.000000 3.817947 2.187980 2.937561 2.691070 4.306146 4.152678 4.577206 1.110399 3.602326 2.159866 3.162800 2.904912 3.083364 2.695440 2.967519 2.430772 5.016734 4.874130 4.734642 4.782967 4.489438 5.679251 0.000000 3.515362 2.188256 3.506192 2.859701 4.737320 4.286576 5.080806 1.107239 3.936773 2.163735 3.339098 2.691767 2.439744 3.802061 2.642276 3.205172 5.641049 4.922418 4.474570 4.980829 5.347195 6.093484 1.769774 0.000000 5.530218 2.952610 2.187937 4.317086 2.679360 4.580282 4.146005 3.631096 1.113021 3.166703 2.142832 4.410055 2.714812 3.080331 5.032287 4.882240 2.945388 2.421475 4.494353 5.681747 4.726571 4.772387 4.411853 4.364458 0.000000 5.608654 3.503618 2.193662 4.740132 2.886253 5.095657 4.309423 3.927321 1.109048 3.323555 2.148675 4.512969 3.804061 2.436137 5.640971 4.921018 2.675244 3.236126 5.364953 6.107825 4.492463 5.009561 4.318136 4.922290 1.765380 0.000000 3.518253 3.984219 3.554356 5.490632 4.785747 6.351625 6.096222 3.531530 2.243945 2.130703 1.098092 2.644325 4.088668 3.851439 6.037530 5.739766 4.973045 4.901861 6.491452 7.384375 6.343579 6.955849 4.098787 4.224023 2.653365 2.503679 0.000000 C11H15N 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 0 146.12439999999998 AuxInfo=1/0/N:7,6,5,4,11,9,8,12,10,3,2,1/CRV:5.3,8.2,9.3,12.1/rA:27N1CCCCCCCCC3C3C2HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s8;s9s10;s1s10;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1727004 0.5347798 0.4442922 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= 5253 NPrTT= 26403 LenC2= 5003 LenP2D= 17654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.32D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -482.000215009218 -482.040998888287 -0.040783879069 -482.167430622747 -0.126431734460 -481.505297982674 0.662132640072 -482.141064070740 -0.635766088066 -482.231493088985 -0.090429018245 -482.231717684209 -0.000224595224 -482.231855162979 -0.000137478770 -482.231880182687 -0.000025019707 -482.231883279886 -0.000003097200 -482.231935292881 -0.000052012995 -482.231935425238 -0.000000132357 -482.231935366996 0.000000058242 -482.231935432333 -0.000000065337 -482.231935433830 -0.000000001497 -482.231935433918 -0.000000000088 -482.231935433946 -0.000000000028 -482.231935433940 0.000000000006 -482.231935434 18 4.795514523218e+02 -2.471002639290e+03 8.329401321934e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 939524096 MDV= 875302466 LenX= 875302466 LenY= 875279525 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862796. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.55D-15 1.19D-09 XBig12= 1.91D+02 7.84D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.55D-15 1.19D-09 XBig12= 1.83D+02 4.66D+00. 81 vectors produced by pass 2 Test12= 5.55D-15 1.19D-09 XBig12= 6.05D-01 1.86D-01. 81 vectors produced by pass 3 Test12= 5.55D-15 1.19D-09 XBig12= 2.41D-04 2.40D-03. 36 vectors produced by pass 4 Test12= 5.55D-15 1.19D-09 XBig12= 5.53D-08 8.86D-05. 4 vectors produced by pass 5 Test12= 5.55D-15 1.19D-09 XBig12= 8.06D-12 5.55D-07. 1 vectors produced by pass 6 Test12= 5.55D-15 1.19D-09 XBig12= 1.34D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 365 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.807 12.255 118.201 -1.093 -2.139 81.431 241.467 48.737 220.875 -5.283 -8.799 146.924 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1167.700S 2018-02-14T08:31:12.000+01:00 -14.00875 -9.94540 -9.94170 -9.92852 -9.91287 -9.91271 -9.90943 -9.90935 -9.89750 -9.89670 -9.89571 -9.89543 -0.83031 -0.78663 -0.74385 -0.70595 -0.68500 -0.65544 -0.59448 -0.56335 -0.54781 -0.51176 -0.50257 -0.46056 -0.42673 -0.41170 -0.40672 -0.38999 -0.38825 -0.36872 -0.36374 -0.35310 -0.33447 -0.32872 -0.31551 -0.31273 -0.30197 -0.29646 -0.29441 -0.28734 -0.27938 -0.26108 -0.25933 -0.22704 -0.07031 -0.00878 0.05518 0.07260 0.08356 0.08482 0.09478 0.09673 0.10954 0.11179 0.12314 0.13407 0.14025 0.15189 0.16169 0.16946 0.17177 0.17553 0.17850 0.18282 0.18980 0.19485 0.20409 0.20890 0.21918 0.22338 0.23039 0.23979 0.26321 0.27025 0.27735 0.27780 0.28700 0.30788 0.31496 0.32220 0.33421 0.33830 0.34687 0.35619 0.35934 0.37225 0.38143 0.39226 0.41093 0.42449 0.42842 0.43978 0.45315 0.46495 0.47071 0.47370 0.48749 0.49566 0.51404 0.54736 0.55294 0.56464 0.59164 0.63628 0.64127 0.66173 0.68746 0.72842 0.74354 0.79512 0.81584 0.83267 0.88162 0.91149 0.92526 0.93624 0.97411 0.97558 1.01288 1.02324 1.02893 1.05602 1.08148 1.08362 1.10291 1.12193 1.14167 1.16964 1.17762 1.18528 1.20488 1.21661 1.29804 1.35420 1.40471 1.42672 1.49032 1.52958 22.36481 22.50602 22.57595 22.58872 22.60308 22.64284 22.66898 22.67790 22.68549 22.70054 22.72479 31.49059 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 N C 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 -0.027060 -0.062492 -0.065890 -0.450110 -0.450514 -0.404297 -0.401438 -0.595104 -0.493216 0.396140 -0.352223 -0.298569 0.231917 0.229976 0.202073 0.193379 0.199340 0.191656 0.194767 0.203013 0.194470 0.202301 0.230774 0.238796 0.225178 0.227071 0.240061 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C C C C C C C C -0.027060 0.169425 0.164086 -0.054658 -0.059518 -0.006517 -0.004666 -0.125534 -0.040967 0.396140 -0.112162 -0.298569 0.00000 1.98610032e+00 5.82849013e-01 -5.64125926e-02 1.51807201e+02 1.22547485e+01 1.18200658e+02 -1.09276802e+00 -2.13891875e+00 8.14310265e+01 -24.1401 -12.3448 -0.0007 -0.0004 0.0006 15.8341 55.9724 118.1431 127.6348 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.1365 118.1403 127.6206 165.9357 198.2163 297.5328 310.6774 323.2611 337.2258 366.5134 411.2095 446.8945 495.2008 509.2912 549.1215 587.2338 620.0966 739.4405 802.9232 823.3080 836.2893 858.3351 873.5186 908.8094 933.6245 947.9905 962.4167 1012.8767 1043.2895 1055.8836 1082.0166 1098.5905 1111.5777 1117.1947 1118.9756 1157.9073 1168.2032 1189.5776 1213.2791 1252.4377 1271.8038 1277.2105 1283.1386 1308.1179 1314.8618 1329.9784 1333.4776 1339.9481 1344.2997 1347.8067 1354.3750 1363.3065 1444.5034 1454.5202 1462.9210 1463.5372 1468.2363 1474.4267 1649.3113 2159.7867 2934.0103 2938.1385 2946.7396 2955.2329 2958.0844 2965.9293 2967.1747 2968.4018 2999.6166 3016.8786 3018.9320 3025.5617 3030.4354 3040.5763 3122.3073 4.0567 2.4865 7.3577 2.6116 2.3187 3.8191 1.8300 1.9669 4.3480 2.9694 4.0863 2.7922 3.2966 2.2118 3.6668 3.6330 3.8871 2.2932 1.7096 2.3715 1.5732 2.5379 1.4136 2.4268 1.4462 1.6097 2.3062 2.5861 2.0671 1.3611 2.5591 1.6982 1.8836 2.3487 1.7192 1.6969 1.7541 1.4547 1.4786 1.2182 1.3467 1.2970 1.2407 1.2754 1.2983 1.3928 1.4355 1.4281 1.5542 1.6496 2.0257 1.5303 1.0942 1.0873 1.0913 1.0919 1.0807 1.0958 6.6555 12.6294 1.0780 1.0701 1.0721 1.0622 1.0680 1.0664 1.0649 1.0625 1.0935 1.0974 1.0989 1.0973 1.0965 1.1034 1.0919 0.0073 0.0204 0.0706 0.0424 0.0537 0.1992 0.1041 0.1211 0.2913 0.2350 0.4071 0.3286 0.4763 0.3380 0.6514 0.7381 0.8806 0.7388 0.6494 0.9471 0.6482 1.1016 0.6355 1.1810 0.7427 0.8523 1.2585 1.5632 1.3256 0.8941 1.7652 1.2076 1.3712 1.7271 1.2683 1.3405 1.4104 1.2129 1.2824 1.1259 1.2834 1.2465 1.2036 1.2859 1.3224 1.4515 1.5039 1.5108 1.6548 1.7656 2.1893 1.6757 1.3452 1.3553 1.3761 1.3779 1.3727 1.4035 10.6669 34.7100 5.4678 5.4426 5.4847 5.4658 5.5059 5.5271 5.5237 5.5158 5.7972 5.8845 5.9007 5.9179 5.9329 6.0103 6.2719 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