Gaussian 09 GINC-KIMIK2032 CBGUSER 000036225 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1097 0 1 AuxInfo=1/0/N:11,9,10,7,4,8,5,6,3,2,1/CRV:6.3,7.3,8.3,9.3,10.2,11.2/rA:25N2N2C3CC3C3CC3CCCHHHHHHHHHHHHHH/rB:;s2;s3;s1s3;s1;s6;s2s6;s4;s5;s7;s4;s4;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31220.inp" -scrdir="/scratch/" chk=000036225.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 000036225 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 4 4 4 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 5 6 3 8 4 5 9 12 13 10 7 8 11 14 15 16 17 18 19 20 21 22 23 24 25 1.3478 1.348 1.3479 1.3477 1.4908 1.3775 1.5268 1.0949 1.0978 1.4906 1.489 1.3775 1.5274 1.0967 1.0971 1.0837 1.0954 1.0946 1.0942 1.0934 1.0958 1.0944 1.0953 1.0945 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 2 2 4 3 3 3 9 9 12 1 1 3 1 1 7 6 6 6 11 11 14 2 2 6 4 4 4 17 17 18 5 5 5 20 20 21 7 7 7 23 23 24 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 8 4 5 5 9 12 13 12 13 13 3 10 10 7 8 8 11 14 15 14 15 15 6 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 116.0674 116.0707 116.6236 121.9683 121.4081 112.3794 111.9365 108.6078 110.1662 108.2848 105.1317 121.9616 116.6066 121.4318 117.559 121.9654 120.4755 112.4437 110.2491 109.1911 109.6614 108.955 106.1332 121.9666 115.5094 122.5238 110.9992 110.1212 111.7604 108.0204 107.7392 108.0647 111.4107 110.4882 110.8429 107.0752 109.7052 107.1598 111.0939 110.2187 111.1495 108.1914 107.9063 108.1685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 8 8 3 3 2 2 2 5 5 5 2 2 4 4 3 3 3 12 12 12 13 13 13 1 1 1 3 3 3 1 1 1 8 8 8 1 1 7 7 6 6 6 14 14 14 15 15 15 1 1 1 1 2 2 2 2 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 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 6 6 3 3 8 8 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 3 10 7 8 4 5 6 16 9 12 13 9 12 13 1 10 1 10 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 11 14 15 11 14 15 2 16 2 16 23 24 25 23 24 25 23 24 25 0.0051 179.9682 -179.8963 -0.0047 179.999 -0.0229 0.0233 179.8898 89.9884 -145.4181 -29.7897 -89.9899 34.6037 150.232 0.0092 -179.9521 179.9863 0.025 -59.0487 -178.6216 61.2574 175.3874 55.8146 -64.3064 60.9169 -58.6559 -178.7769 -121.8134 -2.9186 115.7192 58.1499 177.0447 -64.3175 89.9924 -147.2971 -31.0651 -89.901 32.8096 149.0415 -0.0101 -179.8672 179.8784 0.0214 -59.2843 -179.1955 60.8861 177.675 57.7638 -62.1546 61.9084 -58.0028 -177.9212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22428 LenC2= 4256 LenP2D= 14882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 9.99D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00399 0.00411 0.00658 0.00893 0.01643 0.01695 0.01731 0.02058 0.02368 0.02389 0.02891 0.04224 0.04314 0.04966 0.05527 0.05532 0.05569 0.05655 0.05671 0.07054 0.07449 0.09344 0.09448 0.12790 0.12831 0.15219 0.15945 0.15998 0.16000 0.16001 0.16012 0.16021 0.16053 0.16118 0.16281 0.21336 0.21987 0.23417 0.24450 0.24916 0.24998 0.25762 0.27072 0.29734 0.29929 0.33396 0.33467 0.33959 0.34009 0.34042 0.34160 0.34195 0.34211 0.34241 0.34285 0.34290 0.34304 0.34317 0.34377 0.34609 0.35523 0.35886 0.45773 0.49889 0.51330 0.53314 0.55268 0.57968 RFO step: Lambda=-3.53782807D-08. 1 2 0.00067786 0.00000033 0.00000038 0.00000023 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 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 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 2.58534 2.59315 2.58788 2.57783 2.86438 2.70916 2.93531 2.08859 2.08703 2.86034 2.86258 2.67702 2.93010 2.09005 2.09113 2.07058 2.08649 2.08803 2.08951 2.08844 2.08059 2.09169 2.08588 2.08794 2.08859 2.06732 2.05363 2.03225 2.10360 2.14703 1.95245 1.92911 1.88254 1.91407 1.90088 1.88302 2.11150 2.03507 2.13656 2.04663 2.09339 2.14313 1.95733 1.91330 1.89402 1.92195 1.89922 1.87596 2.13693 2.03353 2.11273 1.92301 1.93076 1.94773 1.89024 1.88559 1.88478 1.95306 1.90232 1.94373 1.90260 1.86917 1.89156 1.91880 1.93241 1.94041 1.89453 1.88865 1.88776 0.00045 -3.12978 -3.12892 0.00335 -3.11309 0.00280 0.00106 -3.13742 1.52195 -2.62291 -0.56814 -1.59324 0.54509 2.59986 -0.00367 3.12589 3.11048 -0.04315 -1.02794 -3.11751 1.06677 3.10837 1.01880 -1.08011 1.05136 -1.03822 -3.13713 -2.22099 -0.11536 1.97067 0.93214 3.03777 -1.15939 1.17029 -2.97237 -0.92827 -1.96170 0.17883 2.22293 -0.00428 3.13407 3.12746 -0.01738 -0.98995 -3.08320 1.10107 -3.12558 1.06436 -1.03455 1.10557 -0.98767 -3.08658 0.00001 -0.00001 0.00000 -0.00005 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00010 0.00004 -0.00004 0.00008 -0.00001 -0.00006 0.00001 0.00005 0.00004 0.00004 -0.00004 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00005 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00006 -0.00002 -0.00004 -0.00006 -0.00005 -0.00003 -0.00004 -0.00002 0.00021 0.00000 -0.00002 0.00002 -0.00001 -0.00004 0.00005 -0.00012 0.00012 -0.00013 -0.00004 0.00002 0.00016 0.00001 0.00011 -0.00012 -0.00001 -0.00002 -0.00007 0.00003 0.00004 0.00004 -0.00007 -0.00003 0.00006 0.00010 -0.00018 0.00013 -0.00009 0.00002 -0.00003 0.00005 0.00001 0.00005 -0.00017 -0.00022 0.00000 0.00004 -0.00005 0.00001 -0.00014 -0.00002 0.00038 0.00026 0.00047 0.00031 0.00019 0.00040 0.00015 0.00020 0.00022 0.00028 -0.00012 -0.00013 -0.00012 0.00001 -0.00001 0.00001 -0.00021 -0.00022 -0.00021 0.00032 0.00038 0.00055 0.00027 0.00033 0.00050 0.00101 0.00097 0.00115 0.00097 0.00093 0.00111 0.00012 -0.00001 0.00016 0.00004 0.00019 0.00018 0.00013 0.00014 0.00013 0.00008 -0.00003 -0.00004 -0.00010 0.00004 -0.00002 -0.00001 -0.00006 -0.00003 -0.00005 0.00007 -0.00001 0.00001 0.00000 -0.00006 0.00001 0.00014 -0.00001 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00002 -0.00003 -0.00001 0.00002 0.00007 0.00002 -0.00002 0.00000 0.00000 0.00004 0.00001 -0.00004 -0.00003 0.00002 -0.00002 0.00003 0.00000 -0.00003 0.00000 0.00004 -0.00017 -0.00005 0.00013 0.00006 -0.00005 0.00008 -0.00004 0.00005 -0.00001 -0.00007 -0.00002 0.00003 0.00002 0.00003 0.00001 0.00003 0.00000 -0.00001 -0.00006 0.00000 0.00004 -0.00004 -0.00004 -0.00008 0.00003 0.00012 0.00001 0.00015 -0.00016 -0.00004 -0.00010 0.00025 -0.00003 0.00008 -0.00003 0.00019 0.00017 0.00022 0.00048 0.00046 0.00051 -0.00009 0.00024 -0.00039 -0.00006 -0.00022 -0.00019 -0.00021 -0.00025 -0.00021 -0.00024 -0.00023 -0.00019 -0.00022 0.00113 0.00107 0.00111 0.00082 0.00076 0.00080 -0.00072 -0.00079 -0.00065 -0.00066 -0.00072 -0.00058 -0.00001 0.00010 -0.00008 0.00003 -0.00015 -0.00014 -0.00008 -0.00002 -0.00001 0.00005 -0.00012 -0.00012 -0.00005 0.00003 -0.00003 0.00001 -0.00016 0.00000 -0.00008 0.00016 -0.00002 -0.00005 0.00002 0.00000 0.00005 0.00018 -0.00005 -0.00006 0.00001 -0.00002 -0.00002 -0.00003 0.00005 -0.00005 -0.00001 -0.00001 -0.00004 -0.00002 0.00004 0.00010 0.00008 -0.00004 -0.00004 -0.00005 0.00000 -0.00003 -0.00008 -0.00005 0.00023 -0.00002 0.00000 0.00002 -0.00004 -0.00004 0.00008 -0.00029 0.00007 0.00000 0.00003 -0.00003 0.00024 -0.00003 0.00016 -0.00013 -0.00008 -0.00004 -0.00004 0.00005 0.00007 0.00005 -0.00005 -0.00004 0.00005 0.00004 -0.00017 0.00017 -0.00013 -0.00002 -0.00010 0.00008 0.00013 0.00006 -0.00002 -0.00038 -0.00004 -0.00006 0.00020 -0.00002 -0.00006 -0.00005 0.00058 0.00043 0.00069 0.00080 0.00065 0.00090 0.00006 0.00044 -0.00016 0.00022 -0.00034 -0.00032 -0.00033 -0.00024 -0.00022 -0.00023 -0.00044 -0.00042 -0.00043 0.00145 0.00145 0.00167 0.00109 0.00108 0.00130 0.00029 0.00018 0.00051 0.00031 0.00020 0.00053 0.00011 0.00009 0.00008 0.00007 0.00004 0.00004 0.00005 0.00013 0.00012 0.00013 -0.00016 -0.00016 -0.00015 2.58537 2.59312 2.58789 2.57767 2.86438 2.70907 2.93546 2.08856 2.08698 2.86036 2.86258 2.67706 2.93027 2.09000 2.09108 2.07059 2.08647 2.08801 2.08948 2.08849 2.08054 2.09167 2.08587 2.08790 2.08856 2.06736 2.05372 2.03233 2.10356 2.14699 1.95239 1.92911 1.88252 1.91399 1.90083 1.88325 2.11148 2.03507 2.13658 2.04659 2.09335 2.14321 1.95705 1.91337 1.89402 1.92198 1.89918 1.87620 2.13689 2.03369 2.11260 1.92293 1.93072 1.94769 1.89029 1.88566 1.88484 1.95301 1.90228 1.94378 1.90264 1.86900 1.89173 1.91867 1.93239 1.94030 1.89461 1.88878 1.88781 0.00043 -3.13016 -3.12896 0.00329 -3.11289 0.00278 0.00100 -3.13747 1.52252 -2.62248 -0.56746 -1.59244 0.54574 2.60076 -0.00361 3.12633 3.11031 -0.04293 -1.02828 -3.11783 1.06644 3.10813 1.01858 -1.08034 1.05092 -1.03863 -3.13755 -2.21954 -0.11391 1.97233 0.93323 3.03885 -1.15809 1.17058 -2.97219 -0.92776 -1.96138 0.17904 2.22347 -0.00417 3.13416 3.12754 -0.01731 -0.98991 -3.08317 1.10112 -3.12545 1.06448 -1.03441 1.10542 -0.98783 -3.08673 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000011 0.002753 0.000678 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.101253e-08 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 1 1 2 2 3 3 4 4 4 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 5 6 3 8 4 5 9 12 13 10 7 8 11 14 15 16 17 18 19 20 21 22 23 24 25 1.3681 1.3722 1.3694 1.3641 1.5158 1.4336 1.5533 1.1052 1.1044 1.5136 1.5148 1.4166 1.5505 1.106 1.1066 1.0957 1.1041 1.1049 1.1057 1.1052 1.101 1.1069 1.1038 1.1049 1.1052 -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 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 5 3 2 2 4 3 3 3 9 9 12 1 1 3 1 1 7 6 6 6 11 11 14 2 2 6 4 4 4 17 17 18 5 5 5 20 20 21 7 7 7 23 23 24 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 8 4 5 5 9 12 13 12 13 13 3 10 10 7 8 8 11 14 15 14 15 15 6 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 118.4487 117.6641 116.4392 120.5277 123.0158 111.867 110.5298 107.8619 109.6682 108.9125 107.8891 120.9798 116.6008 122.416 117.2634 119.9422 122.7921 112.147 109.624 108.5192 110.1197 108.8172 107.4846 122.4368 116.5125 121.0504 110.1805 110.6243 111.5965 108.3027 108.0362 107.9902 111.902 108.9946 111.3678 109.0109 107.0955 108.3783 109.9392 110.7189 111.1772 108.5486 108.2119 108.1605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 5 5 8 8 3 3 2 2 2 5 5 5 2 2 4 4 3 3 3 12 12 12 13 13 13 1 1 1 3 3 3 1 1 1 8 8 8 1 1 7 7 6 6 6 14 14 14 15 15 1 1 1 1 2 2 2 2 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 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 5 5 6 6 3 3 8 8 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 3 10 7 8 4 5 6 16 9 12 13 9 12 13 1 10 1 10 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 11 14 15 11 14 15 2 16 2 16 23 24 25 23 24 25 23 24 0.0256 -179.3234 -179.2741 0.1919 -178.3667 0.1605 0.0608 -179.7612 87.2012 -150.2817 -32.5523 -91.2858 31.2313 148.9607 -0.2101 179.1005 178.2171 -2.4723 -58.8966 -178.6202 61.1212 178.0964 58.3728 -61.8859 60.2383 -59.4854 -179.744 -127.2534 -6.6098 112.9108 53.4077 174.0513 -66.4281 67.0526 -170.3041 -53.1857 -112.3969 10.2464 127.3648 -0.245 179.5691 179.1903 -0.9956 -56.7202 -176.6545 63.0869 -179.0823 60.9834 -59.2752 63.3448 -56.5896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1097 AuxInfo=1/0/N:11,9,10,7,4,8,5,6,3,2,1/CRV:6.3,7.3,8.3,9.3,10.2,11.2/rA:25N2N2C3CC3C3CC3CCCHHHHHHHHHHHHHH/rB:;s2;s3;s1s3;s1;s6;s2s6;s4;s5;s7;s4;s4;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.804620 0.000000 2.383220 1.347862 0.000000 3.749824 2.416662 1.490827 0.000000 1.347770 2.383377 1.377550 2.502137 0.000000 1.347969 2.383151 2.669646 4.160455 2.286956 0.000000 2.427227 3.740205 4.158606 5.649380 3.649234 1.489012 0.000000 2.383398 1.347671 2.286822 3.642964 2.669809 1.377505 2.489018 0.000000 4.530533 3.256719 2.507384 1.526805 3.340530 4.947353 6.387938 4.427638 0.000000 2.416182 3.749955 2.502239 2.931796 1.490616 3.642808 4.842265 4.160406 3.563784 0.000000 3.269214 4.520144 4.946138 6.388782 4.436028 2.507310 1.527387 3.327707 6.811211 5.533992 0.000000 4.022715 3.281455 2.154297 1.094911 2.701978 4.683969 6.148780 4.390847 2.163929 2.619542 6.987887 0.000000 4.461508 2.517342 2.114720 1.097753 3.337156 4.626014 6.083409 3.838682 2.141936 3.923094 6.910581 1.741091 0.000000 3.281357 3.970394 4.648779 6.109417 4.376901 2.133133 1.096693 2.646761 6.943435 5.665568 2.159362 6.658264 6.365977 0.000000 2.549042 4.462831 4.642227 6.106810 3.867748 2.120074 1.097080 3.329615 6.937288 4.823198 2.150604 6.434527 6.609911 1.753560 0.000000 3.373648 2.061184 3.253147 4.477074 3.753234 2.162650 2.740362 1.083677 5.188898 5.243849 3.436358 5.298325 4.481751 2.505319 3.709721 0.000000 4.755277 3.078881 2.771478 2.174798 3.759203 4.903318 6.270809 4.194295 1.095414 4.296156 6.550464 3.077809 2.494120 6.751271 6.966886 4.783522 0.000000 5.541666 4.180410 3.448944 2.163114 4.288996 5.993493 7.450257 5.424143 1.094583 4.302848 7.904659 2.475425 2.465904 7.976349 7.977892 6.142904 1.771973 0.000000 4.327495 3.734061 2.799324 2.183399 3.191529 4.946322 6.320626 4.702782 1.094241 3.125324 6.604947 2.553278 3.069446 7.022458 6.787735 5.557529 1.768533 1.771522 0.000000 3.162057 4.101107 2.820884 2.885177 2.146495 4.300230 5.534876 4.673484 3.036429 1.093411 6.011388 2.620179 3.968500 6.397060 5.628128 5.733104 3.826059 3.697391 2.348068 0.000000 2.484845 4.519609 3.400920 4.012231 2.136845 3.829682 4.763252 4.654701 4.572791 1.095785 5.373838 3.698046 4.992559 5.680563 4.536412 5.720892 5.246894 5.327355 4.004697 1.760655 0.000000 3.120323 4.120495 2.852592 2.960499 2.140230 4.267114 5.486563 4.665240 3.847860 1.094419 6.367989 2.293134 3.803609 6.196772 5.395487 5.725707 4.715892 4.392705 3.604220 1.788931 1.762425 0.000000 3.096632 4.757233 4.914315 6.289118 4.212418 2.775224 2.176388 3.756160 6.570157 5.090548 1.095268 6.817585 6.960415 3.076760 2.512220 4.106644 6.388430 7.658563 6.195337 5.462254 4.811126 6.021533 0.000000 4.198510 5.527393 5.992848 7.451688 5.437468 3.449167 2.164798 4.271558 7.905036 6.481547 1.094499 8.024683 7.948926 2.482714 2.473619 4.234748 7.635978 8.998272 7.689164 7.002591 6.217811 7.288030 1.773706 0.000000 3.731487 4.297778 4.924594 6.295838 4.692359 2.788331 2.177114 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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|V|V -14.00376 -14.00187 -9.94181 -9.93840 -9.93634 -9.92936 -9.89328 -9.89287 -9.88828 -9.88373 -9.88256 -0.91473 -0.83847 -0.75559 -0.71082 -0.67793 -0.64804 -0.60553 -0.57457 -0.55369 -0.52958 -0.48697 -0.44449 -0.41260 -0.41047 -0.39134 -0.38674 -0.38101 -0.37141 -0.35541 -0.35016 -0.34276 -0.32236 -0.31527 -0.30559 -0.29856 -0.29649 -0.28066 -0.23663 -0.23031 -0.19083 -0.07416 -0.04168 0.07319 0.08667 0.10657 0.10799 0.11497 0.12425 0.12494 0.13115 0.14463 0.15399 0.15994 0.16711 0.17059 0.17378 0.17934 0.19176 0.19692 0.20493 0.20890 0.21704 0.22665 0.24034 0.25111 0.25378 0.26461 0.27262 0.28628 0.29299 0.30044 0.30602 0.31590 0.32852 0.33853 0.35299 0.36892 0.37322 0.38557 0.40939 0.41811 0.43140 0.43671 0.45351 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0.02268 0.00385 0.00314 0.02609 0.03538 0.00861 0.00819 -0.05007 -0.00377 -0.07026 0.01118 -0.01885 -0.07185 -0.03207 -0.03496 -0.04352 -0.06851 0.11568 -0.03081 -0.02495 -0.07572 0.02490 -0.09127 0.00762 0.00637 0.03179 0.25934 -0.02282 -0.24358 -0.14752 0.11313 -0.02200 -0.03571 -0.94242 0.41311 0.46586 0.11534 0.55374 -0.46412 -0.31488 0.05153 -0.11755 0.06442 -0.20700 0.28901 0.02375 0.08927 0.13471 0.01361 0.00920 0.02204 0.00268 0.00025 -0.00325 0.00101 0.00326 -0.00064 0.00343 -0.00211 0.00050 0.00061 0.00076 -0.00032 0.00065 -0.00067 -0.00017 0.00041 0.00030 0.00010 0.00397 -0.00640 -0.00185 -0.00397 0.00361 0.00394 -0.00077 0.01021 0.01811 0.01923 0.01959 -0.01552 -0.01278 -0.00809 -0.00594 -0.06207 0.00664 -0.06058 0.01688 0.04185 -0.02596 -0.00085 -0.04424 -0.06841 -0.11207 0.12109 -0.01255 0.04941 -0.00508 -0.01270 -0.03154 -0.00570 -0.00581 0.02763 0.08986 -0.14077 0.75273 -0.65380 -0.02202 -0.02027 -0.31284 -0.18372 0.16253 -0.32794 0.42793 1.13906 0.22635 -0.54864 0.17991 0.20149 -1.09309 0.16131 -0.16473 -0.59226 -0.07839 0.78518 -0.56577 0.52863 -0.27309 0.17144 -0.55315 -0.02310 -0.21574 0.09506 0.33182 -0.01982 0.06465 -0.10682 -0.46122 0.25055 0.02091 -0.09320 -0.01039 0.56644 0.27668 0.33587 -0.37197 -0.11949 -0.88047 -0.02016 0.44912 0.05749 0.00477 -0.01469 -0.27007 -0.26508 0.22224 -0.11081 0.05225 -0.24161 0.31672 -0.39997 0.47389 0.17351 -0.57893 -0.94698 0.05342 0.74865 0.61098 -0.43747 0.06782 0.14969 1.87842 -0.80863 -0.75051 -0.03827 -0.33633 0.96056 0.27375 0.30811 0.01464 -0.34162 0.54098 -0.28407 0.57592 0.18827 -0.07775 -0.04475 0.01660 -0.14427 -0.01703 0.00050 0.09550 -0.01112 -0.03096 0.00264 -0.04957 -0.00533 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15976 0.83022 0.89245 0.74884 0.98958 1.12447 0.81980 -0.06519 0.22141 0.27011 1.15976 0.83025 0.89162 0.74738 0.99673 1.12769 0.80473 -0.05693 0.20474 0.27007 1.17433 0.81395 0.76854 0.33473 0.93412 0.89400 0.77572 -0.14266 0.11033 0.20940 1.17419 0.81417 0.72421 0.66916 0.87389 0.94888 0.88751 0.11878 0.16333 0.11430 1.17434 0.81393 0.76912 0.32930 0.88701 0.94391 0.76690 0.03154 0.03019 0.20918 1.17436 0.81401 0.77377 0.31285 0.93897 0.89625 0.76046 -0.16900 0.03886 0.21560 1.17419 0.81418 0.72492 0.66781 0.87197 0.94782 0.88767 0.11124 0.19715 0.10853 1.17432 0.81407 0.76661 0.48072 0.88788 0.96673 0.77918 0.19142 0.21697 0.22008 1.17422 0.81436 0.72862 0.66907 0.92062 0.93075 0.86977 0.21623 0.24267 0.13106 1.17414 0.81425 0.72623 0.70819 0.93660 0.89758 0.92712 0.22408 0.19720 0.20158 1.17423 0.81437 0.72904 0.66839 0.91927 0.93122 0.86945 0.21207 0.23856 0.13167 0.51881 0.26932 0.51355 0.24944 0.51732 0.27295 0.51371 0.25330 0.52203 0.21717 0.51302 0.24596 0.51546 0.25821 0.51647 0.27062 0.51314 0.25674 0.50993 0.23001 0.51199 0.25451 0.51321 0.25060 0.51544 0.25995 0.51494 0.26619 -0.2422 0.5054 0.2026 0.5959 -59.1500 -70.4196 -67.4584 -5.4138 -0.3413 -0.4370 6.5260 -4.7436 -1.7824 -5.4138 -0.3413 -0.4370 6.3949 1.0746 -10.5683 2.6232 -4.3646 -6.4725 -0.0328 0.0481 -1.9040 2.3230 -1952.2853 -566.6071 -254.6436 20.7838 -0.8207 -14.5601 0.4790 0.5465 2.6310 -430.5837 -384.3464 -132.7426 1.8964 -2.2976 0.7473 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:11,9,10,7,4,8,5,6,3,2,1/CRV:6.3,7.3,8.3,9.3,10.2,11.2/rA:25N2N2C3CC3C3CC3CCCHHHHHHHHHHHHHH/rB:;s2;s3;s1s3;s1;s6;s2s6;s4;s5;s7;s4;s4;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.833467 0.000000 2.438472 1.369449 0.000000 3.841237 2.453850 1.515762 0.000000 1.368104 2.434170 1.433625 2.592462 0.000000 1.372235 2.437344 2.759828 4.274891 2.354438 0.000000 2.466190 3.833031 4.274499 5.789460 3.726410 1.514811 0.000000 2.414615 1.364127 2.338997 3.708099 2.731145 1.416616 2.574075 0.000000 4.623461 3.274269 2.542461 1.553299 3.445145 5.041612 6.499748 4.463594 0.000000 2.453012 3.832203 2.583183 3.071416 1.513627 3.720303 4.914476 4.244440 3.755347 0.000000 3.102584 4.754958 5.054749 6.514803 4.353960 2.543566 1.550540 3.605711 6.926801 5.338134 0.000000 4.100427 3.330931 2.166585 1.105232 2.755919 4.797883 6.287773 4.468643 2.188585 2.706667 7.022540 0.000000 4.535958 2.551112 2.131707 1.104409 3.414987 4.725859 6.214870 3.891962 2.178190 4.045733 7.098337 1.786380 0.000000 3.376811 4.025621 4.769906 6.252782 4.504057 2.154822 1.106008 2.665108 6.972316 5.816940 2.192538 6.860390 6.513341 0.000000 2.698040 4.473560 4.744442 6.240558 4.004355 2.141029 1.106579 3.312281 7.111032 5.001075 2.176132 6.579161 6.672411 1.784153 0.000000 3.411547 2.096626 3.317574 4.550232 3.826798 2.192848 2.822164 1.095704 5.224374 5.340105 3.859392 5.390961 4.545144 2.461798 3.632594 0.000000 4.818165 3.061773 2.791126 2.194338 3.847524 4.957222 6.342572 4.185767 1.104121 4.474069 6.720786 3.103485 2.518858 6.681153 7.089623 4.770115 0.000000 5.653023 4.217522 3.498871 2.200618 4.408057 6.106332 7.580308 5.477415 1.104937 4.510106 8.030369 2.526001 2.521097 8.035570 8.163103 6.193492 1.790590 0.000000 4.416697 3.745805 2.830835 2.213522 3.286630 5.030896 6.416793 4.732885 1.105721 3.323605 6.634029 2.563437 3.109837 7.023416 7.009475 5.586938 1.788210 1.788348 0.000000 3.241961 4.186071 2.880328 2.960321 2.181837 4.420710 5.662163 4.782023 3.206151 1.105157 5.911377 2.583326 4.036969 6.543817 5.887390 5.858365 4.017112 3.859048 2.553106 0.000000 2.494650 4.575091 3.467986 4.144681 2.141985 3.865412 4.783862 4.705897 4.739925 1.101002 5.019591 3.803406 5.113026 5.796893 4.731870 5.779886 5.390812 5.521772 4.175807 1.796191 0.000000 3.152648 4.226106 2.956518 3.156243 2.176489 4.344796 5.553757 4.759468 4.104241 1.106872 6.175252 2.472932 3.976691 6.400219 5.502401 5.832119 4.945992 4.682137 3.863162 1.779252 1.790486 0.000000 2.806197 4.958083 4.955725 6.348952 4.010988 2.772651 2.188573 4.006112 6.710416 4.727312 1.103798 6.726183 7.072051 3.103906 2.532740 4.507855 6.645712 7.794953 6.268239 5.262391 4.248307 5.616839 0.000000 4.083757 5.761454 6.116504 7.592899 5.387383 3.499159 2.199351 4.536114 8.030606 6.314362 1.104890 8.082290 8.147869 2.548812 2.501098 4.636036 7.807303 9.134415 7.732725 6.927813 5.898144 7.113893 1.793060 0.000000 3.524806 4.633653 5.058961 6.442528 4.581998 2.841908 2.205420 3.556316 6.645506 5.650487 1.105232 7.081345 7.003022 2.545010 3.104185 3.684936 6.289099 7.743850 6.363563 6.058297 5.465898 6.565813 1.789541 1.789843 0.000000 2.0656928 0.6600914 0.5658828 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22428 LenC2= 4253 LenP2D= 14770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.12D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -459.982940043140 -460.066014253483 -0.083074210343 -460.216007067082 -0.149992813599 -460.216538616795 -0.000531549713 -460.217872264347 -0.001333647552 -460.218079758400 -0.000207494052 -460.218091524190 -0.000011765790 -460.218093346851 -0.000001822661 -460.218147736602 -0.000054389752 -460.218147851728 -0.000000115126 -460.218147845364 0.000000006364 -460.218147922386 -0.000000077022 -460.218147925243 -0.000000002856 -460.218147925291 -0.000000000048 -460.218147925323 -0.000000000032 -460.218147925319 0.000000000004 -460.218147925 16 4.587206752098e+02 -2.283320751096e+03 7.574112845775e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.52815146e-02 1.98845917e-01 7.97165198e-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 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007085341 0.011456484 0.001192934 -0.002646402 -0.016766060 -0.001315472 -0.026017492 -0.020434527 -0.005257718 -0.010145382 -0.007226312 -0.008223573 0.004508364 0.035040718 0.005165662 0.027648032 0.011201038 -0.002559367 0.010052379 0.004179093 -0.006631077 -0.009390561 -0.026210198 -0.000432791 -0.003516884 -0.000667556 0.005462554 0.001776315 0.011491337 0.000819741 0.002682697 -0.000604440 0.004914008 -0.001292226 0.007535865 -0.000855342 0.001220406 -0.005558419 -0.002011009 0.002057147 -0.006156952 -0.002606939 -0.000241045 0.005415842 -0.001682664 0.006759751 -0.005140499 -0.000949293 0.002564689 -0.004791947 0.001879796 -0.006845100 -0.000560472 0.001226569 0.000851061 0.005775573 0.004870497 -0.008033341 -0.000102833 0.003073531 0.004800257 0.001278788 0.000011543 -0.007430694 0.001614324 -0.003753641 -0.002342170 0.004574105 0.003088173 0.006895052 0.000406202 0.001052442 -0.001000196 -0.005749154 0.003521436 0.035040718 0.008815224 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -460.228641348210 -460.228677659340 -0.000036311131 -460.228777300268 -0.000099640927 -460.228776823602 0.000000476666 -460.228777615860 -0.000000792259 -460.228777632024 -0.000000016163 -460.228777657940 -0.000000025916 -460.228777660016 -0.000000002076 -460.228777660072 -0.000000000057 -460.228777660082 -0.000000000009 -460.228777660 10 4.578893112353e+02 -2.260624080233e+03 7.466230204389e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15979 0.83024 0.88863 0.77046 0.98559 1.10650 0.82310 -0.03349 0.21710 0.28128 1.15981 0.83025 0.89106 0.76444 0.99294 1.10502 0.81115 -0.03147 0.20111 0.27782 1.17444 0.81401 0.76708 0.38958 0.91906 0.86887 0.76109 -0.12830 0.08430 0.21480 1.17425 0.81419 0.72319 0.68264 0.85896 0.94035 0.88170 0.11719 0.16765 0.11715 1.17444 0.81400 0.76722 0.38574 0.86862 0.92165 0.75548 0.02720 0.01835 0.21149 1.17445 0.81408 0.77278 0.35601 0.92414 0.87227 0.75185 -0.14302 0.00690 0.21162 1.17425 0.81419 0.72421 0.67515 0.85777 0.93451 0.88573 0.11162 0.19071 0.12297 1.17439 0.81412 0.76573 0.50546 0.87322 0.95030 0.77295 0.17957 0.21457 0.22950 1.17427 0.81438 0.72729 0.68149 0.91486 0.92358 0.85857 0.21579 0.23851 0.13434 1.17419 0.81428 0.72506 0.72113 0.93448 0.88281 0.92032 0.22986 0.18614 0.20788 1.17426 0.81440 0.72686 0.68052 0.91447 0.92631 0.85847 0.21123 0.23296 0.13736 0.51451 0.27782 0.51009 0.25721 0.51376 0.27833 0.50956 0.26652 0.51649 0.23686 0.50933 0.25140 0.51120 0.26587 0.51121 0.27822 0.50827 0.26393 0.50700 0.23645 0.50662 0.25871 0.50855 0.24952 0.51141 0.26998 0.51053 0.27486 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N C C C C C C C C C H H H H H H H H H H H H H H -0.029202 -0.002132 0.135077 -0.477269 0.055787 0.258908 -0.491115 -0.479802 -0.683068 -0.796140 -0.676836 0.207670 0.232698 0.207911 0.223922 0.246656 0.239274 0.222934 0.210570 0.227799 0.256549 0.234666 0.241928 0.218611 0.214604 0.00000 -1.13213319e-01 2.47817236e-01 1.12014868e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2878 0.6299 0.2847 0.7488 -59.2878 -69.6718 -68.1032 -5.6922 -0.9323 -0.7217 6.3998 -3.9842 -2.4156 -5.6922 -0.9323 -0.7217 5.7697 5.9034 -7.5638 3.7242 -2.8203 -5.0715 0.8019 1.5829 -1.0349 2.5287 -2001.5066 -595.5528 -264.9162 -4.6874 -2.9595 -40.0948 -21.3015 0.8427 -22.9740 -444.5851 -394.7941 -140.7862 -6.7911 -3.4674 -7.5693 0 -460.2287777 6.937E-9 2.378E-5 4.7580725,-2.9621517,-1.7959208,-4.2320262,-0.6931773,-0.5365641 C01[X(C9H14N2)] -0.1132133 0.2478172 0.1120149 @ 0.000015102 -0.000016302 0.000016751 0.000065390 0.000034723 -0.000000874 0.000000408 0.000012842 -0.000016170 0.000006075 0.000017918 -0.000050794 -0.000026844 -0.000019732 -0.000017049 0.000017717 0.000000596 0.000031448 0.000004700 -0.000012737 -0.000101729 -0.000074844 -0.000027858 -0.000000467 -0.000020512 -0.000002656 0.000049203 0.000018445 0.000019022 -0.000009100 0.000011821 0.000015467 0.000077188 0.000001828 -0.000000257 0.000009630 0.000007585 0.000000113 0.000013006 -0.000009028 0.000003948 0.000012541 -0.000003108 -0.000001231 0.000024216 0.000010014 0.000008204 -0.000007702 -0.000000696 0.000002231 -0.000014427 0.000005322 0.000003796 -0.000006631 0.000000377 -0.000004177 -0.000009644 -0.000003634 0.000004664 0.000012602 -0.000000625 -0.000009324 0.000001243 -0.000011346 -0.000009353 0.000016210 -0.000003205 -0.000001495 -0.000011339 -0.000010145 -0.000008564 -0.000003513 -0.000000800 -0.000009837 -0.000014601 136.1097 AuxInfo=1/0/N:11,9,10,7,4,8,5,6,3,2,1/CRV:6.3,7.3,8.3,9.3,10.2,11.2/rA:25N2N2C3CC3C3CC3CCCHHHHHHHHHHHHHH/rB:;s2;s3;s1s3;s1;s6;s2s6;s4;s5;s7;s4;s4;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000036225 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1097 0 1 AuxInfo=1/0/N:11,9,10,7,4,8,5,6,3,2,1/CRV:6.3,7.3,8.3,9.3,10.2,11.2/rA:25N2N2C3CC3C3CC3CCCHHHHHHHHHHHHHH/rB:;s2;s3;s1s3;s1;s6;s2s6;s4;s5;s7;s4;s4;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6109.inp" -scrdir="/scratch/" chk=000036225-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000036225 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000053 0.063008 0.018866 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.479974e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 595.8829505054 138 320 138 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:11,9,10,7,4,8,5,6,3,2,1/CRV:6.3,7.3,8.3,9.3,10.2,11.2/rA:25N2N2C3CC3C3CC3CCCHHHHHHHHHHHHHH/rB:;s2;s3;s1s3;s1;s6;s2s6;s4;s5;s7;s4;s4;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.833467 0.000000 2.438471 1.369449 0.000000 3.841237 2.453850 1.515763 0.000000 1.368104 2.434171 1.433625 2.592462 0.000000 1.372235 2.437345 2.759828 4.274891 2.354438 0.000000 2.466189 3.833032 4.274499 5.789460 3.726410 1.514811 0.000000 2.414615 1.364127 2.338997 3.708099 2.731146 1.416616 2.574075 0.000000 4.623461 3.274269 2.542461 1.553299 3.445145 5.041613 6.499748 4.463594 0.000000 2.453012 3.832204 2.583183 3.071417 1.513627 3.720303 4.914476 4.244440 3.755347 0.000000 3.102584 4.754958 5.054748 6.514803 4.353960 2.543566 1.550540 3.605711 6.926800 5.338134 0.000000 4.100427 3.330932 2.166585 1.105232 2.755919 4.797883 6.287773 4.468643 2.188584 2.706668 7.022540 0.000000 4.535958 2.551113 2.131708 1.104409 3.414987 4.725859 6.214870 3.891962 2.178190 4.045733 7.098337 1.786380 0.000000 3.376811 4.025621 4.769906 6.252782 4.504058 2.154821 1.106008 2.665108 6.972317 5.816940 2.192538 6.860390 6.513341 0.000000 2.698039 4.473560 4.744441 6.240557 4.004355 2.141028 1.106579 3.312280 7.111032 5.001075 2.176133 6.579161 6.672410 1.784152 0.000000 3.411547 2.096626 3.317574 4.550233 3.826799 2.192849 2.822164 1.095705 5.224374 5.340105 3.859392 5.390961 4.545144 2.461798 3.632594 0.000000 4.818164 3.061772 2.791126 2.194338 3.847524 4.957222 6.342573 4.185767 1.104122 4.474068 6.720785 3.103485 2.518858 6.681153 7.089622 4.770115 0.000000 5.653023 4.217522 3.498872 2.200618 4.408057 6.106333 7.580308 5.477415 1.104937 4.510106 8.030369 2.526001 2.521098 8.035570 8.163103 6.193492 1.790590 0.000000 4.416698 3.745805 2.830836 2.213522 3.286630 5.030896 6.416793 4.732885 1.105721 3.323605 6.634029 2.563436 3.109838 7.023416 7.009475 5.586939 1.788210 1.788348 0.000000 3.241961 4.186071 2.880328 2.960322 2.181837 4.420710 5.662163 4.782024 3.206151 1.105157 5.911376 2.583326 4.036970 6.543817 5.887389 5.858365 4.017112 3.859048 2.553106 0.000000 2.494650 4.575092 3.467986 4.144681 2.141985 3.865412 4.783862 4.705897 4.739925 1.101001 5.019591 3.803405 5.113026 5.796893 4.731870 5.779886 5.390812 5.521772 4.175807 1.796191 0.000000 3.152647 4.226106 2.956517 3.156243 2.176489 4.344796 5.553756 4.759468 4.104241 1.106873 6.175252 2.472932 3.976692 6.400219 5.502401 5.832119 4.945992 4.682137 3.863162 1.779252 1.790486 0.000000 2.806197 4.958084 4.955725 6.348953 4.010988 2.772652 2.188573 4.006113 6.710417 4.727313 1.103798 6.726184 7.072051 3.103906 2.532740 4.507856 6.645712 7.794954 6.268240 5.262391 4.248308 5.616840 0.000000 4.083756 5.761454 6.116503 7.592898 5.387382 3.499159 2.199350 4.536114 8.030606 6.314362 1.104890 8.082290 8.147869 2.548812 2.501097 4.636036 7.807303 9.134415 7.732725 6.927812 5.898144 7.113892 1.793060 0.000000 3.524806 4.633653 5.058960 6.442528 4.581998 2.841908 2.205420 3.556316 6.645506 5.650487 1.105231 7.081345 7.003022 2.545010 3.104185 3.684936 6.289099 7.743850 6.363563 6.058297 5.465898 6.565813 1.789541 1.789843 0.000000 C9H14N2 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 0 136.1097 AuxInfo=1/0/N:11,9,10,7,4,8,5,6,3,2,1/CRV:6.3,7.3,8.3,9.3,10.2,11.2/rA:25N2N2C3CC3C3CC3CCCHHHHHHHHHHHHHH/rB:;s2;s3;s1s3;s1;s6;s2s6;s4;s5;s7;s4;s4;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.0656924 0.6600914 0.5658828 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= 4465 NPrTT= 22428 LenC2= 4253 LenP2D= 14770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.12D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -460.009000835877 -460.083367038821 -0.074366202944 -460.225477895582 -0.142110856761 -460.225279625022 0.000198270559 -460.228196143782 -0.002916518760 -460.228744979792 -0.000548836010 -460.228770330327 -0.000025350535 -460.228773135536 -0.000002805208 -460.228777620320 -0.000004484785 -460.228777618571 0.000000001749 -460.228777768342 -0.000000149771 -460.228777845971 -0.000000077629 -460.228777850576 -0.000000004606 -460.228777850830 -0.000000000254 -460.228777850878 -0.000000000048 -460.228777850875 0.000000000003 -460.228777851 16 4.578893979202e+02 -2.260624259444e+03 7.466231331680e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419072. IVT= 77896 IEndB= 77896 NGot= 4160749568 MDV= 4114673237 LenX= 4114673237 LenY= 4114653752 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749176 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348533. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.10D-15 1.28D-09 XBig12= 2.31D+02 9.17D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.10D-15 1.28D-09 XBig12= 7.62D+01 1.83D+00. 75 vectors produced by pass 2 Test12= 5.10D-15 1.28D-09 XBig12= 1.12D-01 3.41D-02. 75 vectors produced by pass 3 Test12= 5.10D-15 1.28D-09 XBig12= 2.05D-05 3.94D-04. 37 vectors produced by pass 4 Test12= 5.10D-15 1.28D-09 XBig12= 2.24D-09 5.95D-06. 3 vectors produced by pass 5 Test12= 5.10D-15 1.28D-09 XBig12= 2.04D-13 4.68D-08. 1 vectors produced by pass 6 Test12= 5.10D-15 1.28D-09 XBig12= 1.51D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 341 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.917 -5.378 108.628 -0.746 1.046 73.944 245.498 -10.288 215.276 -1.073 3.463 114.243 (Enter /mnt/data/applications/G09/g09/l716.exe) PT594.700S Fri May 5 04:32:00 2017 -14.00668 -14.00421 -9.95136 -9.94605 -9.94574 -9.93559 -9.90159 -9.90088 -9.89507 -9.88892 -9.88416 -0.89649 -0.82713 -0.74308 -0.70272 -0.67185 -0.64245 -0.59933 -0.56528 -0.55219 -0.52650 -0.47587 -0.43615 -0.40871 -0.40205 -0.38924 -0.38326 -0.37942 -0.36480 -0.35046 -0.34652 -0.34450 -0.31944 -0.31386 -0.30618 -0.30118 -0.30065 -0.27597 -0.23553 -0.22601 -0.18934 -0.07618 -0.05014 0.06329 0.08337 0.10352 0.10690 0.11130 0.11874 0.12287 0.13083 0.14334 0.14569 0.15987 0.16192 0.17058 0.17095 0.17561 0.18325 0.18965 0.19517 0.19891 0.20836 0.21392 0.24019 0.24631 0.25433 0.26142 0.26492 0.28205 0.28737 0.29206 0.30118 0.30728 0.31621 0.32483 0.34005 0.36507 0.36694 0.37740 0.39387 0.39708 0.40673 0.41707 0.43004 0.43935 0.44358 0.46396 0.47577 0.51633 0.52718 0.54610 0.56189 0.57712 0.60770 0.62987 0.63901 0.69598 0.71794 0.75256 0.75756 0.81411 0.83770 0.86819 0.88829 0.93867 0.96034 0.98952 0.99994 1.03070 1.04750 1.06729 1.08298 1.09424 1.10451 1.11336 1.11601 1.14177 1.15085 1.16375 1.17423 1.23348 1.28433 1.35042 1.38234 1.41620 1.54160 22.37017 22.41553 22.57192 22.58035 22.62458 22.64381 22.65349 22.66784 22.68258 31.51042 31.57079 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N C C C C C C C C C H H H H H H H H H H H H H H -0.029236 -0.002180 0.135140 -0.477334 0.055726 0.259032 -0.491210 -0.479743 -0.683031 -0.796085 -0.676835 0.207678 0.232708 0.207930 0.223940 0.246625 0.239278 0.222931 0.210556 0.227775 0.256532 0.234651 0.241932 0.218613 0.214606 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C C C C C -0.029236 -0.002180 0.135140 -0.036948 0.055726 0.259032 -0.059340 -0.233118 -0.010265 -0.077127 -0.001684 0.00000 -1.08759941e-01 2.60870873e-01 8.31053810e-02 1.47917132e+02 -5.37766313e+00 1.08627908e+02 -7.45542975e-01 1.04634415e+00 7.39441583e+01 -13.0815 -5.0584 -0.0007 -0.0006 -0.0006 10.1277 39.4787 62.9487 67.6767 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.2236 62.7483 67.5839 116.0619 154.0433 187.2849 197.7760 212.2302 271.4059 295.0719 315.9882 436.3588 451.1280 461.6472 492.7765 558.2123 637.3184 681.9461 711.6943 781.0276 788.3209 801.9032 913.9971 927.9886 961.6038 974.7385 1006.1348 1033.2074 1036.2237 1061.8018 1067.8643 1076.7034 1152.5980 1221.7132 1232.6348 1243.4022 1270.6937 1280.7492 1319.0733 1326.8322 1363.6873 1381.8263 1383.4785 1392.9299 1421.2484 1458.2946 1463.0041 1468.3433 1470.5178 1474.0373 1474.6997 1486.8266 1488.5433 1510.3914 1534.7705 2981.6526 2982.4752 2984.6249 2993.8805 3008.2209 3048.9924 3060.1729 3062.1091 3081.2283 3082.2403 3093.0484 3095.5994 3113.9726 3129.4401 2.6243 3.0588 2.6204 1.0307 3.4872 2.9075 1.1710 1.1287 2.6100 2.3771 1.9958 4.3383 2.8261 5.1392 3.5159 4.9685 3.5968 5.2750 3.2446 1.3029 1.2589 3.0035 1.4304 3.0412 2.0078 2.1495 2.3904 1.9225 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