Gaussian 09 GINC-KIMIK2027 CBGUSER 000075171 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 128.08769999999998 0 1 AuxInfo=1/0/N:9,10,7,5,4,6,8,3,2,1/E:(1,2)/rA:28ONNCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s1s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19306.inp" -scrdir="/scratch/" chk=000075171.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000075171 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 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 8 28 4 6 7 5 9 10 5 11 12 13 14 8 15 16 17 18 19 20 21 22 23 24 25 26 27 1.422 0.9725 1.4577 1.4642 1.4642 1.4624 1.4624 1.4625 1.5233 1.0982 1.0868 1.0986 1.0952 1.5191 1.0983 1.0976 1.097 1.0961 1.0941 1.0949 1.0914 1.0973 1.0944 1.0962 1.0959 1.0962 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 6 5 5 9 2 2 2 5 5 11 3 3 3 4 4 13 2 2 2 8 8 15 2 2 2 17 17 18 1 1 1 6 6 20 3 3 3 22 22 23 3 3 3 25 25 26 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 28 6 7 7 9 10 10 5 11 12 11 12 12 4 13 14 13 14 14 8 15 16 15 16 16 17 18 19 18 19 19 6 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 107.6433 110.6364 110.6329 110.2625 110.4557 110.456 110.4525 110.3706 111.7884 108.6448 110.9974 106.5064 108.3413 109.6215 111.3569 107.0063 110.7889 110.3643 107.6168 110.0065 111.7202 110.3739 109.9711 108.4384 106.2176 110.3375 112.4809 111.9537 107.5913 104.7963 109.3132 109.4551 107.9452 104.4735 111.5192 114.3058 108.745 110.2897 112.0938 112.6984 104.4146 107.3339 109.5833 110.6282 112.1721 110.6953 108.3517 106.4158 108.3685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 2 2 2 11 11 11 12 12 12 2 2 2 15 15 15 16 16 16 1 1 1 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 6 6 6 6 6 6 6 6 6 8 8 8 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 20 21 5 11 12 5 11 12 8 15 16 8 15 16 17 18 19 17 18 19 4 13 14 4 13 14 22 23 24 22 23 24 25 26 27 25 26 27 3 13 14 3 13 14 3 13 14 1 20 21 1 20 21 1 20 21 59.6191 -178.8258 -63.2021 -175.8675 60.0723 -59.4348 61.6371 -62.4231 178.0698 58.6916 -63.7406 178.3138 -178.5971 58.9707 -58.9749 171.5493 51.4029 -72.1512 48.8359 -71.3105 165.1354 -61.3299 61.626 178.9758 176.1781 -60.866 56.4838 -168.911 75.2073 -48.98 -46.417 -162.2986 73.514 -176.9992 61.8904 -59.2886 60.507 -60.6034 178.2175 178.8355 55.5441 -63.5488 -56.6498 -179.9411 60.966 61.0787 -62.2126 178.6945 178.4625 59.087 -64.7693 -58.0776 -177.453 58.6907 57.6691 -61.7064 174.4373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 168 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 28 28 28 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= 4656 NPrTT= 22842 LenC2= 4427 LenP2D= 15170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.70D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00231 0.00330 0.00505 0.00667 0.00788 0.00870 0.00966 0.01108 0.02211 0.02555 0.04493 0.04731 0.04870 0.05464 0.05602 0.05655 0.05885 0.05975 0.07080 0.07082 0.07099 0.07483 0.07514 0.07565 0.09249 0.09480 0.09592 0.11796 0.12406 0.13069 0.13443 0.14262 0.15864 0.15991 0.16003 0.16011 0.16023 0.16063 0.16093 0.16160 0.16589 0.17043 0.18263 0.19078 0.19549 0.20562 0.21144 0.23145 0.24496 0.27225 0.30664 0.31243 0.33443 0.33797 0.33946 0.34003 0.34016 0.34033 0.34109 0.34115 0.34147 0.34195 0.34267 0.34308 0.34361 0.34400 0.34566 0.35019 0.35682 0.36518 0.36735 0.37096 0.37770 0.38362 0.40789 0.49550 0.54917 RFO step: Lambda=-2.06617031D-07. 1 2 3 0.00285867 0.00000467 0.00000000 0.00000412 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.78251 1.87264 2.80585 2.79244 2.78998 2.80232 2.79142 2.79156 2.92075 2.10954 2.08896 2.11687 2.09055 2.91697 2.12278 2.08896 2.08703 2.11435 2.08704 2.07979 2.09909 2.08781 2.08528 2.11855 2.08848 2.11720 2.08761 1.89896 1.99924 1.96938 1.98236 1.97522 1.95342 1.94665 1.94388 1.95263 1.89280 1.89001 1.91629 1.86661 1.96913 1.96228 1.87786 1.89486 1.89313 1.86238 1.95023 1.96333 1.90074 1.90739 1.87978 1.85823 1.91907 1.97704 1.91886 1.89052 1.87831 1.87698 1.94790 1.83437 1.93505 1.91631 1.93584 1.89089 1.90999 1.92866 1.97477 1.87683 1.88411 1.88644 1.91452 1.98077 1.91484 1.88250 1.88435 1.88415 1.03871 3.11494 -1.12880 -2.49020 1.67496 -0.37960 1.48858 -0.62944 -2.68400 1.35763 -0.79545 -2.85113 -2.62737 1.50274 -0.55294 -2.98798 1.17734 -0.92301 0.98252 -1.13535 3.04749 -1.16107 0.98905 3.03464 2.90449 -1.22858 0.81701 3.11977 1.05624 -1.06176 -0.94223 -3.00576 1.15943 -3.05528 1.12107 -0.98811 0.99497 -1.11186 3.06214 -2.94342 1.15262 -0.86478 -0.78930 -2.97644 1.28934 1.24298 -0.94416 -2.96157 3.13836 1.11154 -0.97775 -0.96040 -2.98723 1.20667 1.05153 -0.97529 -3.06458 -0.00004 0.00005 -0.00008 0.00002 -0.00004 -0.00013 0.00003 0.00007 -0.00005 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00004 -0.00004 0.00002 -0.00001 0.00001 -0.00002 -0.00004 -0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00003 -0.00002 0.00004 -0.00005 0.00002 0.00000 0.00000 0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00002 -0.00004 0.00002 0.00004 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00003 0.00000 -0.00004 0.00004 0.00003 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00004 0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00004 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00004 0.00002 0.00001 0.00008 -0.00002 -0.00010 0.00019 -0.00003 -0.00013 -0.00008 -0.00005 -0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00010 -0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00010 -0.00017 0.00006 -0.00007 0.00010 -0.00018 -0.00011 -0.00018 0.00015 -0.00016 -0.00008 0.00014 0.00014 0.00024 0.00011 -0.00026 0.00006 -0.00013 -0.00006 0.00013 -0.00005 -0.00008 0.00013 -0.00011 -0.00004 -0.00005 -0.00002 0.00023 -0.00002 -0.00007 -0.00009 -0.00001 0.00008 0.00007 -0.00011 -0.00002 -0.00001 0.00001 0.00018 -0.00021 -0.00007 -0.00002 0.00010 -0.00005 0.00002 0.00008 -0.00001 -0.00001 -0.00004 0.00205 0.00197 0.00203 -0.00086 -0.00074 -0.00090 -0.00065 -0.00052 -0.00068 0.00112 0.00088 0.00101 0.00096 0.00073 0.00086 0.00049 0.00056 0.00052 0.00076 0.00083 0.00078 -0.00043 -0.00008 -0.00025 -0.00022 0.00014 -0.00003 0.00078 0.00074 0.00062 0.00052 0.00048 0.00036 -0.00028 -0.00025 -0.00027 -0.00018 -0.00014 -0.00017 0.00170 0.00134 0.00144 0.00172 0.00135 0.00146 0.00192 0.00155 0.00166 -0.00021 -0.00025 -0.00015 -0.00009 -0.00012 -0.00002 -0.00012 -0.00015 -0.00005 -0.00006 0.00004 0.00000 0.00011 -0.00004 -0.00018 0.00012 0.00016 -0.00005 0.00005 0.00001 0.00008 -0.00001 0.00001 -0.00004 -0.00006 -0.00004 0.00004 -0.00004 0.00002 -0.00003 -0.00008 -0.00001 0.00004 -0.00004 0.00005 -0.00006 0.00000 -0.00004 0.00007 -0.00021 -0.00033 -0.00007 0.00012 0.00001 -0.00009 0.00005 -0.00001 0.00009 -0.00005 -0.00006 -0.00021 0.00029 -0.00008 0.00004 0.00005 -0.00033 0.00003 -0.00021 0.00026 0.00017 0.00009 -0.00004 0.00009 -0.00013 0.00002 0.00021 -0.00014 0.00003 0.00001 -0.00012 0.00024 -0.00018 0.00004 -0.00005 -0.00013 -0.00005 0.00023 0.00004 -0.00002 0.00013 -0.00006 -0.00012 0.00000 0.00015 -0.00010 0.00260 0.00291 0.00291 -0.00020 -0.00012 -0.00005 0.00008 0.00016 0.00023 0.00126 0.00115 0.00115 0.00112 0.00100 0.00100 0.00013 0.00007 0.00028 0.00032 0.00026 0.00047 0.00145 0.00114 0.00125 0.00162 0.00130 0.00142 0.00097 0.00079 0.00095 0.00071 0.00053 0.00069 -0.00003 -0.00008 0.00017 0.00037 0.00032 0.00057 0.00099 0.00137 0.00134 0.00087 0.00125 0.00122 0.00086 0.00124 0.00120 -0.00046 -0.00064 -0.00073 -0.00046 -0.00063 -0.00073 -0.00013 -0.00030 -0.00040 0.00002 0.00002 -0.00010 0.00030 -0.00007 -0.00031 0.00004 0.00011 -0.00008 0.00008 0.00000 0.00007 0.00001 0.00000 -0.00014 -0.00009 -0.00006 0.00003 -0.00002 0.00000 -0.00003 -0.00007 -0.00002 0.00002 -0.00004 0.00006 -0.00003 0.00010 -0.00021 0.00013 -0.00029 -0.00023 -0.00025 0.00002 -0.00017 0.00006 -0.00010 -0.00009 0.00024 0.00009 0.00018 -0.00010 0.00003 -0.00002 -0.00009 -0.00001 -0.00019 -0.00001 -0.00029 0.00039 0.00007 0.00005 -0.00009 0.00007 0.00010 0.00000 0.00014 -0.00022 0.00002 0.00009 -0.00006 0.00013 -0.00019 0.00003 -0.00003 0.00005 -0.00026 0.00017 0.00002 0.00008 0.00009 -0.00004 -0.00004 -0.00001 0.00014 -0.00013 0.00465 0.00488 0.00493 -0.00106 -0.00086 -0.00094 -0.00057 -0.00036 -0.00045 0.00238 0.00203 0.00216 0.00208 0.00173 0.00186 0.00062 0.00063 0.00080 0.00108 0.00109 0.00126 0.00102 0.00106 0.00100 0.00140 0.00144 0.00138 0.00175 0.00153 0.00157 0.00123 0.00101 0.00105 -0.00031 -0.00033 -0.00011 0.00019 0.00018 0.00040 0.00269 0.00271 0.00278 0.00259 0.00260 0.00267 0.00278 0.00279 0.00286 -0.00068 -0.00088 -0.00088 -0.00054 -0.00075 -0.00075 -0.00025 -0.00045 -0.00045 2.78254 1.87267 2.80574 2.79275 2.78991 2.80201 2.79146 2.79167 2.92067 2.10961 2.08897 2.11695 2.09056 2.91697 2.12264 2.08887 2.08697 2.11438 2.08703 2.07979 2.09907 2.08774 2.08527 2.11857 2.08845 2.11726 2.08758 1.89906 1.99903 1.96951 1.98207 1.97498 1.95317 1.94667 1.94371 1.95268 1.89269 1.88991 1.91653 1.86670 1.96931 1.96218 1.87789 1.89484 1.89305 1.86237 1.95004 1.96332 1.90046 1.90778 1.87985 1.85828 1.91898 1.97711 1.91896 1.89052 1.87845 1.87676 1.94791 1.83446 1.93499 1.91645 1.93565 1.89091 1.90995 1.92872 1.97451 1.87700 1.88413 1.88652 1.91461 1.98073 1.91481 1.88249 1.88449 1.88402 1.04337 3.11982 -1.12387 -2.49127 1.67410 -0.38055 1.48802 -0.62980 -2.68445 1.36002 -0.79342 -2.84897 -2.62529 1.50447 -0.55109 -2.98736 1.17798 -0.92221 0.98359 -1.13426 3.04874 -1.16005 0.99011 3.03564 2.90589 -1.22714 0.81839 3.12152 1.05778 -1.06019 -0.94100 -3.00475 1.16048 -3.05559 1.12074 -0.98821 0.99516 -1.11169 3.06254 -2.94073 1.15533 -0.86200 -0.78671 -2.97383 1.29202 1.24575 -0.94137 -2.95871 3.13769 1.11065 -0.97863 -0.96095 -2.98798 1.20592 1.05129 -0.97574 -3.06503 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000026 0.009787 0.002859 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.877861e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 8 28 4 6 7 5 9 10 5 11 12 13 14 8 15 16 17 18 19 20 21 22 23 24 25 26 27 1.4724 0.991 1.4848 1.4777 1.4764 1.4829 1.4772 1.4772 1.5456 1.1163 1.1054 1.1202 1.1063 1.5436 1.1233 1.1054 1.1044 1.1189 1.1044 1.1006 1.1108 1.1048 1.1035 1.1211 1.1052 1.1204 1.1047 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 4 4 6 5 5 9 2 2 2 5 5 11 3 3 3 4 4 13 2 2 2 8 8 15 2 2 2 17 17 18 1 1 1 6 6 20 3 3 3 22 22 23 3 3 3 25 25 26 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 28 6 7 7 9 10 10 5 11 12 11 12 12 4 13 14 13 14 14 8 15 16 15 16 16 17 18 19 18 19 19 6 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 108.8023 114.5482 112.8372 113.5808 113.1717 111.9227 111.5349 111.3761 111.8773 108.4493 108.2895 109.7954 106.9487 112.8229 112.4301 107.5935 108.5674 108.4686 106.7066 111.7402 112.4904 108.9046 109.2856 107.7036 106.4687 109.9544 113.2762 109.9428 108.3188 107.6194 107.5432 111.6062 105.1018 110.8702 109.7966 110.9156 108.3398 109.4342 110.5042 113.146 107.5345 107.9515 108.085 109.6941 113.4899 109.7125 107.8596 107.9652 107.9541 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 28 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 2 2 2 11 11 11 12 12 12 2 2 2 15 15 15 16 16 1 1 1 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 6 6 6 6 6 6 6 6 8 8 8 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 6 20 21 5 11 12 5 11 12 8 15 16 8 15 16 17 18 19 17 18 19 4 13 14 4 13 14 22 23 24 22 23 24 25 26 27 25 26 27 3 13 14 3 13 14 3 13 14 1 20 21 1 20 21 1 20 59.514 178.473 -64.6756 -142.6782 95.968 -21.7497 85.2896 -36.0642 -153.7819 77.7866 -45.5757 -163.3576 -150.5372 86.1006 -31.6814 -171.1985 67.4567 -52.8845 56.2941 -65.0508 174.6081 -66.5242 56.6684 173.8719 166.4152 -70.3922 46.8112 178.7498 60.5182 -60.8343 -53.9857 -172.2173 66.4302 -175.0547 64.2327 -56.6144 57.0075 -63.7052 175.4478 -168.6457 66.0405 -49.5483 -45.2234 -170.5373 73.8739 71.2172 -54.0966 -169.6854 179.8148 63.6863 -56.0211 -55.0271 -171.1556 69.137 60.2485 -55.88 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:9,10,7,5,4,6,8,3,2,1/E:(1,2)/rA:28ONNCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s1s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.687449 0.000000 6.367434 3.726711 0.000000 4.159364 1.457677 2.440354 0.000000 5.592263 2.447683 1.462429 1.523306 0.000000 2.401832 1.464200 4.841355 2.402735 3.753677 0.000000 4.803683 1.464171 4.221997 2.402659 2.885672 2.402622 0.000000 1.421975 2.444114 5.052300 2.848365 4.215149 1.519146 3.748301 0.000000 6.064415 4.189973 1.462397 2.867961 2.402529 5.056605 5.076780 4.818069 0.000000 7.751818 4.849317 1.462502 3.746421 2.402620 6.111358 5.100094 6.396376 2.402544 0.000000 4.336952 2.125834 2.682132 1.098176 2.173777 2.682154 2.700746 3.242246 3.221663 4.030036 0.000000 3.754665 2.078221 2.644284 1.086835 2.107711 2.625033 3.338571 2.435086 2.466780 4.014729 1.771540 0.000000 5.773346 2.682073 2.125024 2.171460 1.098575 4.031759 3.226524 4.352711 2.688066 2.682064 3.087543 2.465798 0.000000 6.213092 2.736515 2.067615 2.163565 1.095192 4.107937 2.574827 4.885726 3.332481 2.579055 2.522700 3.029460 1.770474 0.000000 2.646973 2.130828 5.065546 2.712133 4.135412 1.098308 2.671419 2.157271 5.371796 6.384140 2.526386 3.055653 4.654125 4.366864 0.000000 2.619874 2.113642 5.771562 3.360842 4.555833 1.097558 2.650829 2.137090 6.035729 6.954974 3.697157 3.623086 4.686638 4.789424 1.756202 0.000000 4.851007 2.112720 5.293671 3.355610 3.917770 2.572761 1.096974 4.001147 6.083477 6.141095 3.659987 4.170778 4.100552 3.607930 2.881876 2.344227 0.000000 5.097337 2.138328 4.287673 2.628341 3.185458 2.781141 1.096065 4.166090 5.254314 5.199252 2.460973 3.646060 3.821767 2.728398 2.599947 3.165888 1.769597 0.000000 5.726200 2.130408 4.018749 2.781945 2.653689 3.358080 1.094096 4.556872 5.031552 4.608365 3.228300 3.735900 2.823378 2.087852 3.729957 3.582826 1.735920 1.786515 0.000000 2.044546 2.712045 5.232208 3.221618 4.331239 2.174121 4.067092 1.094883 4.890634 6.459794 3.894781 2.696996 4.188779 5.073965 3.078133 2.501922 4.256345 4.712094 4.699936 0.000000 1.997240 2.795205 4.506414 2.607626 3.964709 2.205423 4.154424 1.091414 4.086929 5.911423 2.863345 1.918780 4.230769 4.760427 2.545547 3.081675 4.640477 4.420415 4.895702 1.777070 0.000000 6.991183 5.270083 2.110796 3.911061 3.353456 6.108312 6.097730 5.810595 1.097262 2.556060 4.117055 3.512092 3.633587 4.155762 6.355524 7.108543 7.128938 6.196993 6.004838 5.893678 4.995683 0.000000 5.300500 4.014612 2.130770 2.667010 2.808020 4.588172 5.051917 4.183130 1.094378 3.352904 2.834849 2.034747 3.249875 3.766816 4.796324 5.628896 6.017954 5.146781 5.240010 4.408390 3.304383 1.731907 0.000000 6.027593 4.214363 2.139529 3.138271 2.612382 5.112110 5.211990 4.740850 1.096240 2.803035 3.790011 2.593363 2.431866 3.625108 5.633358 5.988934 6.129575 5.603528 5.096978 4.565641 4.132471 1.767056 1.789869 0.000000 8.433405 5.775915 2.114046 4.548384 3.362190 6.949211 6.076679 7.127522 2.667086 1.095891 4.682776 4.696426 3.700435 3.575799 7.142380 7.856210 7.141411 6.074834 5.644745 7.235740 6.516239 2.349985 3.576867 3.214739 0.000000 7.967885 5.057670 2.133193 4.124148 2.701179 6.373952 5.383579 6.571212 2.690936 1.096165 4.648632 4.279977 2.514227 2.983766 6.814800 7.134911 6.347708 5.686552 4.786075 6.449968 6.165999 2.877268 3.751819 2.648680 1.777357 0.000000 8.188142 4.987550 2.114797 4.044891 2.658423 6.314440 4.915960 6.838438 3.362920 1.095786 4.222024 4.563393 3.038982 2.355482 6.514035 7.086376 5.928603 4.916851 4.299813 6.963379 6.457744 3.584634 4.203609 3.792066 1.755126 1.777460 0.000000 0.972464 3.904517 6.454035 4.255595 5.761898 2.551136 4.876068 1.950881 6.234398 7.880774 4.182191 3.962081 6.114455 6.306389 2.369252 2.878878 4.961272 4.958537 5.875742 2.844842 2.247362 7.119610 5.393893 6.364113 8.511316 8.223759 8.263251 0.000000 2.1788662 0.5805344 0.4749372 -9.90692 -9.90589 -9.90392 -9.90294 -9.90288 -0.94168 -0.85699 -0.84115 -0.68607 -0.66669 -0.63923 -0.60995 -0.58105 -0.53461 -0.51199 -0.45839 -0.44811 -0.43542 -0.41922 -0.41093 -0.39789 -0.38882 -0.38272 -0.36293 -0.35030 -0.34440 -0.33071 -0.32791 -0.32185 -0.31413 -0.30003 -0.28928 -0.26535 -0.21141 -0.16851 -0.15922 0.04125 0.06930 0.08788 0.08999 0.10487 0.11046 0.12125 0.12457 0.13549 0.13893 0.14970 0.15442 0.15863 0.16444 0.16992 0.17756 0.18012 0.18968 0.19475 0.20710 0.21142 0.21857 0.23015 0.23332 0.24720 0.25319 0.25740 0.27504 0.28320 0.29380 0.30606 0.31036 0.32991 0.34488 0.34865 0.36473 0.37577 0.37935 0.39012 0.40353 0.41067 0.42229 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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 -18.75036 -13.98758 -13.98484 -9.93248 -9.91352 -9.90692 -9.90589 -9.90392 -9.90294 -9.90288 -0.94168 -0.85699 -0.84115 -0.68607 -0.66669 -0.63923 -0.60995 -0.58105 -0.53461 -0.51199 -0.45839 -0.44811 -0.43542 -0.41922 -0.41093 -0.39789 -0.38882 -0.38272 -0.36293 -0.35030 -0.34440 -0.33071 -0.32791 -0.32185 -0.31413 -0.30003 -0.28928 -0.26535 -0.21141 -0.16851 -0.15922 0.04125 0.06930 0.08788 0.08999 0.10487 0.11046 0.12125 0.12457 0.13549 0.13893 0.14970 0.15442 0.15863 0.16444 0.16992 0.17756 0.18012 0.18968 0.19475 0.20710 0.21142 0.21857 0.23015 0.23332 0.24720 0.25319 0.25740 0.27504 0.28320 0.29380 0.30606 0.31036 0.32991 0.34488 0.34865 0.36473 0.37577 0.37935 0.39012 0.40353 0.41067 0.42229 0.44124 0.46189 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13228 0.85955 0.94377 0.89022 1.09279 1.33100 1.04429 0.35318 0.53097 0.24935 1.15938 0.83086 0.83344 0.74472 0.90420 0.90426 1.21688 0.04458 0.02350 0.38377 1.15938 0.83088 0.83574 0.72485 0.90279 0.89931 1.22001 0.04416 0.02651 0.40396 1.17425 0.81411 0.73298 0.62334 0.84635 0.90836 0.91515 0.03826 0.14488 0.19099 1.17429 0.81412 0.73351 0.61927 0.84598 0.89333 0.91582 0.04549 0.16217 0.20663 1.17431 0.81411 0.73837 0.59446 0.83877 0.89622 0.92117 0.12371 0.10149 0.18871 1.17423 0.81429 0.73493 0.68862 0.95538 0.81668 0.93230 0.23085 0.10102 0.21341 1.17433 0.81418 0.74730 0.59015 0.75387 0.90211 0.96347 0.06775 0.10349 0.24108 1.17424 0.81430 0.73455 0.68866 0.95194 0.82057 0.93025 0.23255 0.10149 0.21449 1.17426 0.81428 0.73626 0.67253 0.82786 0.94005 0.93009 0.11407 0.22791 0.20106 0.51767 0.28316 0.52884 0.22898 0.51743 0.28347 0.52404 0.24004 0.52067 0.31484 0.51723 0.23376 0.51668 0.25812 0.51749 0.28491 0.51909 0.24253 0.51849 0.23864 0.52796 0.27145 0.51646 0.26053 0.51954 0.24390 0.51718 0.28397 0.51707 0.25435 0.51842 0.28997 0.51735 0.25524 0.50013 0.16835 1.6856 0.7833 -1.1028 2.1613 -70.7913 -62.3929 -65.3356 -5.1204 8.7899 0.8159 -4.6180 3.7804 0.8377 -5.1204 8.7899 0.8159 48.8830 7.0294 0.1789 7.7904 20.9836 -17.1835 -18.0265 -5.2865 -3.0884 -7.5997 -2449.3176 -668.3826 -134.5659 -97.0531 72.4036 -13.8254 15.0382 -1.9537 1.1063 -513.4651 -384.2659 -133.8492 35.3247 -1.6070 21.9185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:9,10,7,5,4,6,8,3,2,1/E:(1,2)/rA:28ONNCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s1s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.801255 0.000000 6.663914 3.817301 0.000000 4.493720 1.484790 2.523090 0.000000 5.547409 2.503274 1.482924 1.545594 0.000000 2.494917 1.477696 4.967512 2.492243 3.747221 0.000000 4.914654 1.476392 4.439268 2.466968 3.235999 2.471605 0.000000 1.472443 2.501199 5.318995 3.189002 4.121914 1.543593 3.772927 0.000000 6.548492 4.476278 1.477155 3.070413 2.470814 5.299031 5.399111 5.367171 0.000000 7.875626 4.920263 1.477230 3.826297 2.452965 6.189856 5.358438 6.474650 2.442571 0.000000 5.221678 2.164718 2.656550 1.116319 2.172081 3.081066 2.601001 4.055407 3.269322 3.983719 0.000000 3.964775 2.113157 2.874090 1.105431 2.183594 2.506665 3.362694 2.804889 2.857417 4.272464 1.785389 0.000000 5.230935 2.795970 2.172918 2.178604 1.120200 3.837161 3.772802 3.800186 2.752998 2.838775 3.089617 2.469256 0.000000 6.118410 2.658995 2.101101 2.167026 1.106270 4.093105 2.898536 4.664782 3.399545 2.573585 2.579302 3.079789 1.786386 0.000000 2.714806 2.171495 5.168063 2.703859 4.180565 1.123326 2.992859 2.188587 5.336209 6.521957 2.968689 2.504442 4.441741 4.642829 0.000000 2.723613 2.112828 5.878639 3.411766 4.580462 1.105429 2.530598 2.154628 6.338327 7.020369 3.894506 3.586517 4.665084 4.719853 1.785466 0.000000 4.903029 2.124234 5.410212 3.414762 4.102773 2.706790 1.104409 3.904014 6.366513 6.236679 3.677898 4.206878 4.441592 3.685352 3.399723 2.319037 0.000000 5.283509 2.176492 4.822307 2.841564 3.851652 2.831016 1.118864 4.318313 5.714641 5.843679 2.549123 3.652000 4.562640 3.602318 2.943119 2.854042 1.802314 0.000000 5.823406 2.124093 4.017348 2.671630 2.919422 3.418455 1.104416 4.556262 5.202743 4.693756 2.734827 3.733017 3.560122 2.248279 3.960996 3.575152 1.782655 1.793469 0.000000 2.055180 2.786734 5.611602 3.671438 4.289544 2.178228 3.922394 1.100576 5.801453 6.583603 4.645077 3.494731 3.776385 4.673432 3.098115 2.455940 3.842708 4.679372 4.590240 0.000000 2.137125 2.748855 4.678313 2.895138 3.668097 2.200169 4.194246 1.110792 4.499038 5.850195 3.821277 2.228053 3.259517 4.425326 2.599734 3.089653 4.556790 4.732122 4.818617 1.792891 0.000000 7.576927 5.489312 2.118637 4.043143 3.417697 6.327432 6.302413 6.439797 1.104823 2.643457 4.035756 3.857358 3.770695 4.209998 6.277271 7.365420 7.311469 6.523553 6.028927 6.902097 5.553849 0.000000 5.909637 4.161537 2.131097 2.736970 2.743839 4.749527 5.167977 4.862288 1.103485 3.399890 2.836536 2.244959 3.107676 3.759929 4.595765 5.825319 6.150364 5.344126 5.181036 5.480231 3.995751 1.781271 0.000000 6.391980 4.762920 2.177316 3.528887 2.794308 5.481401 5.850324 5.239856 1.121087 2.805344 4.015154 3.169512 2.606192 3.758809 5.649604 6.524057 6.711770 6.321332 5.691703 5.554073 4.276343 1.800271 1.800715 0.000000 8.726921 5.840734 2.122262 4.622961 3.406387 7.067151 6.251976 7.370736 2.671099 1.105178 4.603666 4.971864 3.845763 3.587191 7.280032 7.938100 7.186540 6.612064 5.588234 7.562662 6.678678 2.391492 3.649294 3.144310 0.000000 7.899842 5.256514 2.181014 4.290941 2.803059 6.460254 5.843998 6.503876 2.788217 1.120376 4.692696 4.620265 2.734599 2.980276 6.913299 7.287899 6.614292 6.481471 5.216023 6.477421 5.830121 3.073126 3.823285 2.688542 1.798928 0.000000 8.211894 4.916674 2.122145 4.037092 2.678881 6.310837 5.060149 6.767539 3.397124 1.104716 4.112000 4.720528 3.191932 2.319061 6.715614 7.012298 5.876306 5.556848 4.222404 6.794087 6.301329 3.643371 4.229913 3.820818 1.787447 1.799636 0.000000 0.990959 4.039428 6.727111 4.538658 5.749729 2.672874 5.133097 2.022537 6.499030 8.039671 5.106180 3.892525 5.572054 6.398430 2.463759 3.017276 5.252607 5.310345 6.082488 2.884845 2.430990 7.463756 5.725138 6.442757 8.808799 8.161784 8.426600 0.000000 2.0004801 0.5320667 0.4505958 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= 135 135 135 135 135 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 4656 NPrTT= 22842 LenC2= 4405 LenP2D= 14960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.04D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -461.343639760933 -461.412296916450 -0.068657155517 -461.568151695321 -0.155854778871 -461.571961368480 -0.003809673159 -461.574880085394 -0.002918716914 -461.574901432459 -0.000021347065 -461.574907973669 -0.000006541210 -461.574833924821 0.000074048848 -461.574834034901 -0.000000110080 -461.574834064178 -0.000000029277 -461.574834082147 -0.000000017968 -461.574834083155 -0.000000001008 -461.574834083190 -0.000000000035 -461.574834083194 -0.000000000004 -461.574834083 14 4.600657657766e+02 -2.245174773482e+03 7.387060143800e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 939524096 MDV= 896049785 LenX= 896049785 LenY= 896030848 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.63176739e-01 3.08189493e-01 -4.33855470e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.036588486 -0.009853246 0.010572460 -0.006578479 0.010435945 0.003627167 0.005269102 -0.003809463 -0.005084210 0.008256897 0.001937636 0.016874242 0.002672191 0.004308967 -0.018076969 0.006314303 -0.002042962 0.014578609 -0.005072339 0.010582010 0.011684847 0.004077208 -0.003919147 -0.000133455 0.007655643 -0.012245470 -0.011398373 0.005399518 0.001747985 -0.008845540 0.003338336 0.000500390 -0.013621676 -0.002786042 -0.006836288 0.000545566 -0.004286523 -0.000571830 0.013571303 0.001352242 0.005874247 -0.001032826 -0.001655618 -0.000792550 -0.017602934 -0.002597538 0.002365810 0.004283332 -0.006453565 0.000678195 0.001197014 0.003050849 0.002733281 -0.014038244 0.006301724 0.000415987 0.000948505 -0.000821749 0.001394654 0.004012242 0.016462241 -0.001313269 -0.000737194 0.006329551 -0.000829709 -0.000865459 -0.006616705 -0.000466715 -0.001108359 -0.003683051 -0.002447229 0.014138615 0.003303875 -0.004681434 -0.001899450 0.003831156 0.000318494 0.014825206 -0.001063269 0.006381258 -0.001092202 -0.005411473 0.000134453 -0.015322218 0.036588486 0.008318355 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -461.592580145947 -461.592604704106 -0.000024558159 -461.592604783845 -0.000000079739 -461.592604905964 -0.000000122119 -461.592604925093 -0.000000019129 -461.592604926076 -0.000000000983 -461.592604926083 -0.000000000007 -461.592604926089 -0.000000000006 -461.592604926 8 4.592480538503e+02 -2.212695451892e+03 7.230675246543e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 939524096 MDV= 896049785 LenX= 896049785 LenY= 896030848 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13238 0.85948 0.94838 0.90787 1.07341 1.27016 1.08633 0.37109 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0.26128 0.49120 0.17950 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N C C C C C C C H H H H H H H H H H H H H H H H H H -0.439832 -0.097930 -0.077697 -0.373668 -0.347532 -0.378808 -0.636040 -0.305524 -0.620844 -0.612085 0.209918 0.210596 0.192204 0.209964 0.175004 0.225987 0.229295 0.195099 0.222499 0.232531 0.187157 0.220589 0.229993 0.186809 0.220185 0.187998 0.224838 0.329294 0.00000 6.10800953e-01 7.02391604e-03 -5.34640033e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5525 0.0179 -1.3589 2.0633 -72.3469 -60.7476 -66.2671 -3.4654 9.6271 3.0819 -5.8931 5.7063 0.1868 -3.4654 9.6271 3.0819 51.9233 0.6473 -0.9066 -3.1019 6.2737 -24.7586 -8.1342 -3.4827 -7.1147 -9.5463 -2629.9479 -655.7539 -208.5951 -13.9757 150.2934 56.0167 44.2150 12.0065 28.0715 -499.4963 -457.3069 -149.3438 76.1361 21.9882 15.0148 0 -461.5926049 7.211E-9 4.168E-5 -4.3813412,4.2424765,0.1388647,-2.5764666,7.1575087,2.2912929 C01 [X(C7H18N2O1)] 0.610801 0.0070239 -0.53464 @ 0.000032461 0.000060475 0.000029390 0.000095261 0.000055212 0.000061130 -0.000121672 0.000088680 -0.000034514 -0.000029043 -0.000016245 0.000053792 0.000071255 -0.000024825 -0.000051571 -0.000084236 -0.000084752 -0.000066417 -0.000028051 -0.000007952 0.000076742 -0.000018007 0.000033806 0.000064537 -0.000010605 -0.000100755 -0.000076299 0.000095989 0.000051049 0.000002220 0.000015037 0.000002698 -0.000012099 -0.000031036 0.000004901 -0.000020780 0.000000819 -0.000024300 0.000019594 -0.000008687 0.000005164 -0.000012997 -0.000005612 -0.000012747 -0.000018369 0.000069425 0.000006893 -0.000002662 -0.000001363 -0.000048219 -0.000020508 0.000006576 0.000017405 -0.000020403 -0.000000083 -0.000009939 -0.000035929 0.000007960 -0.000028830 0.000021865 -0.000012475 0.000008212 -0.000037214 -0.000008841 0.000042269 0.000044442 0.000008958 0.000019038 0.000016791 -0.000014208 0.000027123 0.000017771 -0.000019515 -0.000002131 0.000007505 0.000001668 0.000011220 0.000012119 -0.000030385 -0.000010760 0.000012644 0.000018410 -0.000062694 -0.000030779 128.08769999999998 AuxInfo=1/0/N:9,10,7,5,4,6,8,3,2,1/E:(1,2)/rA:28ONNCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s1s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000075171 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C7H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.08769999999998 0 1 AuxInfo=1/0/N:9,10,7,5,4,6,8,3,2,1/E:(1,2)/rA:28ONNCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s1s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31381.inp" -scrdir="/scratch/" chk=000075171-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 000075171 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 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000333 0.000089 0.077746 0.029636 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.455509e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 568.7872737648 136 312 136 41 41 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:9,10,7,5,4,6,8,3,2,1/E:(1,2)/rA:28ONNCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s1s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.801255 0.000000 6.663914 3.817301 0.000000 4.493720 1.484791 2.523090 0.000000 5.547409 2.503274 1.482924 1.545594 0.000000 2.494916 1.477696 4.967512 2.492244 3.747221 0.000000 4.914654 1.476392 4.439268 2.466969 3.235999 2.471606 0.000000 1.472443 2.501198 5.318995 3.189002 4.121914 1.543593 3.772928 0.000000 6.548491 4.476278 1.477155 3.070413 2.470814 5.299030 5.399111 5.367171 0.000000 7.875625 4.920263 1.477230 3.826297 2.452964 6.189856 5.358438 6.474649 2.442571 0.000000 5.221678 2.164718 2.656550 1.116319 2.172081 3.081066 2.601001 4.055407 3.269322 3.983718 0.000000 3.964775 2.113157 2.874090 1.105430 2.183593 2.506665 3.362694 2.804890 2.857417 4.272463 1.785389 0.000000 5.230935 2.795970 2.172918 2.178604 1.120200 3.837160 3.772802 3.800186 2.752998 2.838775 3.089617 2.469256 0.000000 6.118410 2.658995 2.101101 2.167026 1.106270 4.093105 2.898535 4.664782 3.399545 2.573585 2.579302 3.079789 1.786386 0.000000 2.714805 2.171494 5.168064 2.703860 4.180565 1.123325 2.992859 2.188587 5.336209 6.521957 2.968690 2.504443 4.441741 4.642829 0.000000 2.723613 2.112827 5.878639 3.411767 4.580462 1.105430 2.530599 2.154629 6.338327 7.020369 3.894506 3.586517 4.665084 4.719853 1.785465 0.000000 4.903029 2.124234 5.410212 3.414762 4.102773 2.706790 1.104409 3.904014 6.366512 6.236679 3.677898 4.206878 4.441592 3.685352 3.399722 2.319037 0.000000 5.283509 2.176493 4.822307 2.841565 3.851652 2.831016 1.118864 4.318313 5.714641 5.843679 2.549123 3.652001 4.562640 3.602318 2.943119 2.854041 1.802314 0.000000 5.823406 2.124093 4.017348 2.671631 2.919422 3.418455 1.104416 4.556263 5.202743 4.693756 2.734827 3.733018 3.560122 2.248279 3.960996 3.575152 1.782655 1.793469 0.000000 2.055181 2.786734 5.611602 3.671438 4.289543 2.178229 3.922394 1.100576 5.801453 6.583602 4.645078 3.494731 3.776384 4.673432 3.098115 2.455941 3.842709 4.679372 4.590241 0.000000 2.137124 2.748855 4.678314 2.895139 3.668097 2.200169 4.194246 1.110792 4.499039 5.850195 3.821278 2.228054 3.259517 4.425327 2.599734 3.089653 4.556790 4.732122 4.818618 1.792891 0.000000 7.576927 5.489312 2.118638 4.043143 3.417697 6.327432 6.302413 6.439797 1.104823 2.643458 4.035757 3.857358 3.770696 4.209998 6.277272 7.365420 7.311469 6.523554 6.028927 6.902097 5.553850 0.000000 5.909636 4.161537 2.131097 2.736969 2.743838 4.749526 5.167976 4.862287 1.103485 3.399890 2.836535 2.244958 3.107675 3.759928 4.595765 5.825318 6.150363 5.344126 5.181036 5.480230 3.995751 1.781271 0.000000 6.391979 4.762920 2.177316 3.528887 2.794308 5.481400 5.850324 5.239856 1.121087 2.805345 4.015154 3.169512 2.606192 3.758809 5.649604 6.524056 6.711770 6.321332 5.691703 5.554073 4.276343 1.800271 1.800715 0.000000 8.726921 5.840734 2.122262 4.622961 3.406387 7.067151 6.251976 7.370735 2.671099 1.105178 4.603666 4.971864 3.845763 3.587192 7.280032 7.938100 7.186540 6.612064 5.588235 7.562662 6.678678 2.391492 3.649294 3.144311 0.000000 7.899842 5.256514 2.181014 4.290941 2.803058 6.460254 5.843998 6.503875 2.788217 1.120377 4.692696 4.620264 2.734599 2.980276 6.913299 7.287898 6.614291 6.481471 5.216023 6.477420 5.830121 3.073127 3.823285 2.688542 1.798929 0.000000 8.211894 4.916674 2.122145 4.037092 2.678881 6.310837 5.060148 6.767538 3.397124 1.104716 4.112000 4.720528 3.191932 2.319061 6.715614 7.012298 5.876305 5.556848 4.222404 6.794087 6.301330 3.643371 4.229913 3.820819 1.787447 1.799637 0.000000 0.990959 4.039427 6.727111 4.538658 5.749729 2.672873 5.133097 2.022537 6.499030 8.039670 5.106180 3.892525 5.572054 6.398430 2.463759 3.017276 5.252606 5.310344 6.082488 2.884845 2.430989 7.463756 5.725138 6.442757 8.808799 8.161783 8.426599 0.000000 C7H18N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:9,10,7,5,4,6,8,3,2,1/E:(1,2)/rA:28ONNCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s1s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0004803 0.5320667 0.4505959 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= 4656 NPrTT= 22842 LenC2= 4405 LenP2D= 14960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.04D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -461.377982532733 -461.438670639582 -0.060688106849 -461.584222908867 -0.145552269285 -461.588261431506 -0.004038522639 -461.592418050431 -0.004156618925 -461.592461400583 -0.000043350153 -461.592467350720 -0.000005950136 -461.592602136672 -0.000134785953 -461.592602235597 -0.000000098924 -461.592602275139 -0.000000039542 -461.592602297657 -0.000000022518 -461.592602299384 -0.000000001727 -461.592602299389 -0.000000000006 -461.592602299409 -0.000000000020 -461.592602299 14 4.592480271642e+02 -2.212695440228e+03 7.230675369994e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760152. IVT= 75958 IEndB= 75958 NGot= 939524096 MDV= 896049553 LenX= 896049553 LenY= 896030616 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= 9316 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44692308. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.48D-15 1.15D-09 XBig12= 8.52D+01 1.85D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.48D-15 1.15D-09 XBig12= 5.36D+00 3.92D-01. 84 vectors produced by pass 2 Test12= 4.48D-15 1.15D-09 XBig12= 1.19D-02 1.83D-02. 84 vectors produced by pass 3 Test12= 4.48D-15 1.15D-09 XBig12= 1.66D-06 1.22D-04. 32 vectors produced by pass 4 Test12= 4.48D-15 1.15D-09 XBig12= 4.78D-11 1.07D-06. 3 vectors produced by pass 5 Test12= 4.48D-15 1.15D-09 XBig12= 1.96D-15 5.99D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 371 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.484 -0.357 92.450 2.417 -1.978 81.629 152.674 -3.209 139.548 0.671 -3.985 134.937 (Enter /mnt/data/applications/G09/g09/l716.exe) PT894.600S 2017-06-10T13:11:07.000+02:00 -18.75544 -13.99007 -13.98647 -9.93603 -9.92040 -9.91572 -9.91185 -9.91122 -9.90823 -9.90749 -0.92071 -0.83998 -0.82698 -0.68045 -0.66166 -0.63361 -0.60471 -0.57379 -0.52783 -0.50786 -0.45145 -0.43860 -0.42190 -0.41603 -0.40264 -0.39143 -0.38653 -0.37364 -0.35456 -0.34295 -0.34089 -0.33155 -0.32187 -0.31896 -0.31712 -0.30035 -0.29048 -0.27068 -0.21589 -0.16059 -0.15792 0.03760 0.06600 0.07560 0.09524 0.09930 0.10756 0.11233 0.11380 0.13141 0.13380 0.14206 0.14697 0.15508 0.15845 0.16559 0.17397 0.17717 0.18174 0.18582 0.19300 0.19720 0.20936 0.21440 0.22149 0.23716 0.24568 0.25013 0.25488 0.27926 0.28741 0.29101 0.30608 0.31647 0.33344 0.34723 0.35133 0.36263 0.36349 0.36852 0.38028 0.40522 0.41750 0.42095 0.43545 0.44411 0.48911 0.49880 0.51640 0.62352 0.64077 0.66959 0.71960 0.73488 0.74004 0.80001 0.84414 0.85408 0.85826 0.88392 0.89599 0.93184 0.94150 0.94593 0.97091 0.98712 1.01630 1.03186 1.04849 1.06392 1.07502 1.08305 1.09939 1.11349 1.12816 1.13802 1.16352 1.19160 1.20525 1.26065 1.28401 1.32058 1.39295 1.47954 1.53139 1.63521 22.48069 22.51455 22.55995 22.58835 22.59675 22.62059 22.66156 31.52370 31.53484 41.48034 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N C C C C C C C H H H H H H H H H H H H H H H H H H -0.439835 -0.097938 -0.077781 -0.373618 -0.347447 -0.378782 -0.636025 -0.305519 -0.620752 -0.612011 0.209923 0.210585 0.192194 0.209907 0.174951 0.225976 0.229288 0.195107 0.222497 0.232514 0.187154 0.220567 0.229983 0.186781 0.220180 0.187984 0.224815 0.329300 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N C C C C C C C -0.110535 -0.097938 -0.077781 0.046890 0.054654 0.022145 0.010868 0.114149 0.016579 0.020969 0.00000 -6.17198053e-01 1.01272891e-01 5.17523395e-01 1.12484213e+02 -3.57105380e-01 9.24502042e+01 2.41696869e+00 -1.97766226e+00 8.16290129e+01 -13.5915 -0.0008 -0.0003 0.0005 7.7397 12.1117 33.6621 41.7577 81.9370 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.5148 41.6235 81.9140 97.7804 102.2396 150.6091 182.2846 221.8000 233.2081 238.0431 279.1237 295.0846 312.0184 330.0045 360.3149 408.4680 431.6169 464.0812 511.1689 781.2786 803.0910 809.7702 853.8454 956.3466 1014.6170 1023.6537 1032.3088 1038.4973 1048.8092 1059.5940 1079.8958 1093.3220 1108.6857 1119.0576 1144.5000 1161.1680 1226.3435 1228.6197 1258.7225 1274.3020 1286.8721 1299.9410 1306.7011 1337.4206 1347.3270 1377.8731 1382.8458 1418.3480 1434.1152 1440.8791 1458.0550 1462.5187 1465.8167 1469.6746 1473.6829 1475.7555 1477.4869 1482.6591 1483.0080 1486.4570 2820.7547 2842.3585 2849.4921 2866.4057 2867.0599 2900.2195 2962.2396 3016.2228 3016.5019 3023.8047 3026.3658 3037.8883 3042.2110 3074.7376 3079.5943 3082.0271 3102.8653 3555.9170 2.7604 3.9665 2.3424 2.3610 2.1486 2.3272 1.8945 1.1591 1.2497 1.1879 2.4471 2.5054 1.6114 1.8201 2.3531 2.9102 2.3634 2.6778 3.1577 1.2615 1.1739 3.9696 3.6759 4.1957 2.5034 2.2881 1.5313 2.0271 1.5071 2.5560 2.1293 1.4442 1.3031 1.5379 1.5698 1.4943 2.2020 2.0242 2.2677 1.6809 1.1666 1.2858 1.3526 1.4259 1.2525 1.3610 1.3292 1.1430 1.1496 1.1602 1.0762 1.0540 1.0804 1.0536 1.0676 1.0697 1.0592 1.0631 1.0706 1.0686 1.0707 1.0574 1.0637 1.0628 1.0575 1.0682 1.0698 1.0729 1.0840 1.0736 1.0735 1.0898 1.0895 1.1009 1.1007 1.1004 1.0960 1.0660 0.0018 0.0040 0.0093 0.0133 0.0132 0.0311 0.0371 0.0336 0.0400 0.0397 0.1123 0.1285 0.0924 0.1168 0.1800 0.2861 0.2594 0.3398 0.4861 0.4537 0.4461 1.5336 1.5790 2.2609 1.5184 1.4126 0.9614 1.2881 0.9767 1.6908 1.4630 1.0171 0.9437 1.1347 1.2115 1.1871 1.9511 1.8003 2.1169 1.6082 1.1383 1.2802 1.3607 1.5027 1.3396 1.5224 1.4976 1.3548 1.3930 1.4192 1.3480 1.3283 1.3677 1.3409 1.3660 1.3726 1.3623 1.3770 1.3873 1.3912 5.0193 5.0334 5.0887 5.1450 5.1214 5.2938 5.5307 5.7511 5.8115 5.7838 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