Gaussian 09 GINC-KIMIK2035 CBGUSER 000023819 EM64L-G09RevD.01 27-Apr-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 180.12579999999997 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:7.3,8.3,13.2,14.2/rA:34N2N2NNNNCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s9;s2s10;s1s3s4;s2s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13768.inp" -scrdir="/scratch/" chk=000023819.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 000023819 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 11 13 12 14 13 27 28 13 29 30 14 31 32 14 33 34 8 9 15 16 10 17 18 11 19 20 12 21 22 23 24 25 26 1.4639 1.2966 1.464 1.2966 1.375 1.0141 1.0141 1.3771 1.0144 1.0137 1.3749 1.0142 1.0142 1.3771 1.0144 1.0137 1.5305 1.5315 1.0963 1.0968 1.5316 1.0962 1.0969 1.5249 1.097 1.0966 1.5249 1.0965 1.0972 1.0966 1.0969 1.0965 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 11 12 13 13 27 13 13 29 14 14 31 14 14 33 8 8 8 9 9 15 7 7 7 10 10 17 7 7 7 11 11 19 8 8 8 12 12 21 1 1 1 9 9 23 2 2 2 10 10 25 1 1 3 2 2 5 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 13 14 27 28 28 29 30 30 31 32 32 33 34 34 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 3 4 4 5 6 6 116.742 116.7424 121.0824 121.53 117.3876 120.9985 122.2627 116.7388 121.0892 121.5406 117.37 120.9921 122.2667 116.7411 111.261 109.1818 109.5101 110.0272 109.5881 107.1812 111.2357 108.9887 109.6582 110.2935 109.4013 107.1736 112.5023 109.2501 109.5933 109.4162 108.8227 107.109 112.5062 109.6329 109.212 108.9904 109.2481 107.1034 109.9606 110.2676 110.5436 108.41 109.0978 108.5119 110.0085 110.281 110.5142 108.4448 109.0201 108.5227 120.3026 127.8719 111.8255 120.3064 127.8658 111.8277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 13 13 13 11 11 14 14 14 12 12 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 9 9 9 15 15 15 16 16 16 8 8 8 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 13 13 12 12 12 14 14 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 23 24 3 4 10 25 26 5 6 1 4 1 4 1 3 1 3 2 6 2 6 2 5 2 5 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 -179.9281 -60.4367 59.5518 -179.9989 -0.0042 -179.6422 60.7849 -59.2069 -179.9981 0.0118 0.0327 -179.9628 179.9424 -0.0531 179.9674 -0.0375 0.0501 -179.9548 -0.034 179.9576 -179.9349 0.0567 -179.9912 0.0179 -0.0925 179.9167 -178.3701 59.8117 -57.2218 -56.7396 -178.5578 64.4087 60.3299 -61.4884 -178.5218 -177.6141 60.6638 -56.4057 61.2491 -60.4731 -177.5426 -56.3597 -178.0818 64.8487 -179.4312 59.1167 -57.9467 -58.3748 -179.8268 63.1098 59.2702 -62.1819 -179.2453 -60.7841 178.5978 60.6049 60.8435 -59.7746 -177.7675 177.5682 56.9501 -61.0428 60.2021 -179.1131 -61.131 -177.9804 -57.2955 60.6865 -61.2619 59.423 177.4051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 204 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 6436 LenP2D= 20705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.10D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00215 0.00358 0.00404 0.00432 0.00524 0.00844 0.01136 0.01966 0.01995 0.02000 0.02019 0.02023 0.02024 0.02245 0.02682 0.02880 0.03066 0.03470 0.03484 0.03509 0.03551 0.03757 0.04799 0.04827 0.04868 0.04933 0.05076 0.05281 0.06104 0.06115 0.08368 0.08384 0.08408 0.08418 0.10959 0.10989 0.12053 0.12230 0.12266 0.12362 0.12983 0.13701 0.13841 0.15999 0.16000 0.16000 0.16000 0.16009 0.16123 0.16726 0.21786 0.21929 0.21959 0.22174 0.22533 0.22833 0.24994 0.24999 0.25000 0.25026 0.27140 0.29105 0.29260 0.29347 0.29886 0.30052 0.31389 0.33864 0.34003 0.34015 0.34027 0.34031 0.34064 0.34066 0.34081 0.34095 0.34166 0.34311 0.36473 0.37420 0.41889 0.45249 0.45270 0.45280 0.45288 0.45311 0.45359 0.45815 0.46674 0.49630 0.50034 0.52710 0.56823 0.68156 0.72748 RFO step: Lambda=-1.08038160D-07. 1 2 0.00084726 0.00000099 0.00000321 0.00000313 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.79116 2.47995 2.79109 2.47993 2.64366 1.91897 1.91669 2.65649 1.92026 1.91770 2.64367 1.91897 1.91670 2.65650 1.92026 1.91769 2.91765 2.91592 2.09310 2.10072 2.91587 2.09306 2.10071 2.91637 2.09365 2.09809 2.91632 2.09814 2.09364 2.11192 2.11600 2.11196 2.11602 2.07767 2.07770 2.03045 2.15375 2.09898 2.14425 2.07470 2.06356 2.03043 2.15379 2.09896 2.14420 2.07470 2.06357 1.97491 1.92680 1.90567 1.88637 1.90576 1.86075 1.97481 1.92732 1.90538 1.88657 1.90573 1.86045 1.97107 1.91028 1.91401 1.88701 1.90576 1.87301 1.97126 1.91388 1.91034 1.90542 1.88718 1.87307 1.91563 1.94415 1.95441 1.89629 1.88802 1.86321 1.91593 1.94406 1.95453 1.89618 1.88780 1.86319 2.07968 2.20087 2.00263 2.07970 2.20086 2.00261 3.10313 -1.07916 1.00597 3.13085 -0.00647 -3.10263 1.07966 -1.00548 -3.13155 0.00592 0.00257 3.14037 3.14051 -0.00488 -3.11971 0.02598 -0.01821 3.12749 -0.00234 -3.14027 3.13915 0.00122 3.11809 -0.02747 0.01809 -3.12747 3.13852 1.02130 -1.01869 -1.02801 3.13795 1.09797 1.01221 -1.10501 3.13819 3.09629 0.99319 -1.05718 0.95698 -1.14612 3.08669 -1.06064 3.11945 1.06907 -3.10345 1.05044 -0.99997 -0.96341 -3.09271 1.14008 1.05395 -1.07535 -3.12575 -1.12369 3.02980 1.01338 0.99264 -1.13705 3.12972 3.02515 0.89546 -1.12096 1.12226 -3.03123 -1.01500 -3.02687 -0.89718 1.11905 -0.99439 1.13531 -3.13166 -0.00003 0.00002 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00014 0.00007 0.00017 0.00008 0.00000 -0.00003 0.00005 0.00005 0.00002 -0.00003 0.00000 -0.00003 0.00005 0.00004 0.00002 -0.00003 0.00007 -0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00001 -0.00003 0.00003 0.00003 -0.00004 0.00003 0.00003 0.00007 -0.00001 0.00007 -0.00002 0.00006 0.00006 0.00004 0.00005 -0.00010 0.00017 -0.00002 0.00004 0.00004 0.00007 -0.00010 0.00018 0.00000 0.00006 -0.00013 0.00010 0.00000 0.00004 0.00000 -0.00001 -0.00011 0.00008 0.00001 -0.00002 0.00002 0.00002 0.00003 0.00002 -0.00002 0.00013 -0.00016 0.00000 0.00002 0.00000 0.00001 -0.00013 0.00011 -0.00001 0.00002 0.00004 -0.00009 -0.00009 0.00005 0.00007 -0.00002 0.00007 -0.00011 -0.00010 0.00007 0.00008 0.00017 0.00006 -0.00023 0.00016 0.00006 -0.00022 0.00218 0.00210 0.00216 -0.00067 -0.00087 -0.00261 -0.00251 -0.00260 0.00105 0.00117 -0.00043 -0.00025 -0.00305 -0.00287 -0.00420 -0.00440 0.00035 0.00016 0.00022 0.00011 0.00478 0.00467 0.00503 0.00515 -0.00026 -0.00014 0.00038 0.00042 0.00035 0.00042 0.00046 0.00039 0.00047 0.00051 0.00044 0.00097 0.00077 0.00078 0.00090 0.00070 0.00070 0.00089 0.00069 0.00069 -0.00004 0.00011 0.00012 -0.00003 0.00013 0.00014 0.00000 0.00016 0.00016 0.00055 0.00054 0.00048 0.00068 0.00068 0.00062 0.00067 0.00066 0.00060 -0.00058 -0.00057 -0.00048 -0.00067 -0.00066 -0.00057 -0.00069 -0.00068 -0.00059 -0.00007 -0.00010 -0.00012 -0.00011 -0.00004 0.00005 -0.00008 0.00002 -0.00005 0.00004 -0.00004 0.00006 -0.00008 0.00002 -0.00005 0.00004 -0.00019 -0.00001 0.00002 0.00003 -0.00001 0.00002 0.00002 -0.00003 -0.00003 0.00001 -0.00001 0.00001 -0.00003 -0.00005 0.00000 -0.00005 0.00001 -0.00019 -0.00018 -0.00021 -0.00006 0.00027 -0.00009 -0.00018 0.00017 -0.00021 -0.00006 0.00027 -0.00009 -0.00019 0.00016 0.00009 -0.00004 0.00010 -0.00001 -0.00003 -0.00012 0.00009 -0.00001 0.00008 0.00001 -0.00004 -0.00014 0.00003 -0.00002 0.00001 -0.00012 0.00013 -0.00004 0.00004 0.00003 -0.00003 0.00009 -0.00009 -0.00004 0.00001 -0.00005 0.00002 0.00014 -0.00004 -0.00007 0.00005 -0.00008 0.00005 0.00014 -0.00007 -0.00009 -0.00018 -0.00007 0.00025 -0.00018 -0.00008 0.00025 -0.00141 -0.00127 -0.00138 0.00015 0.00037 0.00178 0.00162 0.00175 -0.00031 -0.00049 0.00048 0.00028 0.00076 0.00056 0.00251 0.00272 -0.00049 -0.00027 -0.00031 -0.00015 -0.00147 -0.00131 -0.00275 -0.00293 0.00053 0.00035 -0.00035 -0.00041 -0.00028 -0.00033 -0.00039 -0.00026 -0.00044 -0.00050 -0.00037 -0.00024 -0.00010 -0.00005 -0.00024 -0.00010 -0.00005 -0.00008 0.00007 0.00012 -0.00043 -0.00060 -0.00054 -0.00039 -0.00055 -0.00050 -0.00056 -0.00073 -0.00068 -0.00033 -0.00036 -0.00032 -0.00042 -0.00044 -0.00041 -0.00045 -0.00048 -0.00045 0.00031 0.00033 0.00026 0.00044 0.00046 0.00039 0.00038 0.00041 0.00033 0.00007 -0.00003 0.00005 -0.00004 -0.00004 0.00003 -0.00003 0.00007 -0.00003 0.00001 -0.00004 0.00003 -0.00003 0.00007 -0.00003 0.00001 -0.00013 -0.00003 -0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00006 0.00000 0.00004 -0.00005 0.00004 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00013 -0.00012 -0.00017 -0.00001 0.00017 0.00007 -0.00021 0.00020 -0.00018 0.00000 0.00017 0.00008 -0.00021 0.00020 -0.00004 0.00006 0.00010 0.00003 -0.00004 -0.00013 -0.00002 0.00007 0.00009 -0.00001 -0.00002 -0.00012 0.00007 0.00000 -0.00001 0.00001 -0.00003 -0.00004 0.00006 0.00003 -0.00002 -0.00005 0.00002 -0.00005 0.00003 -0.00001 -0.00007 0.00004 0.00002 0.00000 0.00003 -0.00001 -0.00006 0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00077 0.00084 0.00078 -0.00051 -0.00049 -0.00083 -0.00090 -0.00084 0.00074 0.00068 0.00005 0.00004 -0.00229 -0.00231 -0.00169 -0.00167 -0.00013 -0.00012 -0.00009 -0.00004 0.00331 0.00336 0.00228 0.00222 0.00027 0.00021 0.00004 0.00001 0.00007 0.00010 0.00007 0.00013 0.00004 0.00001 0.00007 0.00073 0.00068 0.00073 0.00065 0.00060 0.00065 0.00081 0.00075 0.00081 -0.00048 -0.00048 -0.00042 -0.00041 -0.00042 -0.00036 -0.00057 -0.00057 -0.00051 0.00022 0.00019 0.00016 0.00027 0.00024 0.00021 0.00021 0.00018 0.00015 -0.00028 -0.00024 -0.00023 -0.00024 -0.00020 -0.00018 -0.00031 -0.00027 -0.00026 2.79124 2.47992 2.79114 2.47989 2.64362 1.91899 1.91666 2.65656 1.92023 1.91771 2.64363 1.91900 1.91666 2.65657 1.92023 1.91770 2.91752 2.91589 2.09310 2.10075 2.91584 2.09305 2.10074 2.91631 2.09365 2.09813 2.91627 2.09818 2.09364 2.11194 2.11599 2.11198 2.11602 2.07754 2.07758 2.03028 2.15374 2.09914 2.14431 2.07449 2.06376 2.03025 2.15380 2.09913 2.14427 2.07449 2.06377 1.97488 1.92687 1.90577 1.88640 1.90572 1.86062 1.97478 1.92739 1.90547 1.88656 1.90571 1.86033 1.97114 1.91028 1.91400 1.88702 1.90573 1.87298 1.97132 1.91391 1.91032 1.90537 1.88720 1.87302 1.91566 1.94414 1.95434 1.89633 1.88803 1.86321 1.91596 1.94405 1.95447 1.89622 1.88780 1.86319 2.07966 2.20086 2.00265 2.07968 2.20085 2.00265 3.10390 -1.07833 1.00675 3.13034 -0.00697 -3.10346 1.07876 -1.00632 -3.13080 0.00660 0.00262 3.14041 3.13821 -0.00719 -3.12140 0.02431 -0.01834 3.12737 -0.00243 -3.14030 -3.14073 0.00459 3.12037 -0.02525 0.01835 -3.12726 3.13855 1.02131 -1.01862 -1.02791 3.13803 1.09810 1.01225 -1.10499 3.13826 3.09702 0.99386 -1.05646 0.95763 -1.14552 3.08734 -1.05983 3.12020 1.06988 -3.10393 1.04996 -1.00039 -0.96382 -3.09312 1.13972 1.05338 -1.07592 -3.12627 -1.12348 3.02998 1.01354 0.99291 -1.13682 3.12993 3.02536 0.89564 -1.12080 1.12198 -3.03147 -1.01523 -3.02711 -0.89738 1.11886 -0.99470 1.13503 -3.13191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000014 0.004814 0.000847 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.736231e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 11 13 12 14 13 27 28 13 29 30 14 31 32 14 33 34 8 9 15 16 10 17 18 11 19 20 12 21 22 23 24 25 26 1.477 1.3123 1.477 1.3123 1.399 1.0155 1.0143 1.4058 1.0162 1.0148 1.399 1.0155 1.0143 1.4058 1.0162 1.0148 1.544 1.543 1.1076 1.1117 1.543 1.1076 1.1116 1.5433 1.1079 1.1103 1.5432 1.1103 1.1079 1.1176 1.1197 1.1176 1.1198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 11 12 13 13 27 13 13 29 14 14 31 14 14 33 8 8 8 9 9 15 7 7 7 10 10 17 7 7 7 11 11 19 8 8 8 12 12 21 1 1 1 9 9 23 2 2 2 10 10 25 1 1 3 2 2 5 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 13 14 27 28 28 29 30 30 31 32 32 33 34 34 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 3 4 4 5 6 6 119.0415 119.0434 116.3362 123.4009 120.2627 122.8564 118.8717 118.2334 116.3351 123.4031 120.2618 122.8534 118.8713 118.234 113.1541 110.3977 109.1869 108.0809 109.1919 106.6132 113.148 110.4274 109.1702 108.0924 109.1901 106.596 112.9342 109.4507 109.6648 108.1176 109.1921 107.3157 112.9447 109.6575 109.4543 109.1723 108.1273 107.319 109.7577 111.3913 111.9797 108.6493 108.1753 106.754 109.7745 111.3862 111.9865 108.6431 108.1627 106.7531 119.1567 126.1005 114.7424 119.1581 126.1001 114.7414 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 13 13 13 11 11 14 14 14 12 12 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 9 9 9 15 15 15 16 16 16 8 8 8 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 13 13 12 12 12 14 14 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 9 23 24 3 4 10 25 26 5 6 1 4 1 4 1 3 1 3 2 6 2 6 2 5 2 5 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 177.7962 -61.8314 57.6381 179.3847 -0.371 -177.7677 61.8599 -57.6096 -179.4245 0.3392 0.1473 179.9299 179.9377 -0.2796 -178.7463 1.4886 -1.0432 179.1917 -0.1342 -179.9239 -180.1401 0.0702 178.6535 -1.5737 1.0363 -179.1909 179.8238 58.5161 -58.3664 -58.9007 179.7916 62.9091 57.9954 -63.3123 179.8052 177.4044 56.9055 -60.5722 54.831 -65.6679 176.8544 -60.77 178.7311 61.2534 -177.8146 60.1856 -57.2939 -55.1991 -177.199 65.3216 60.3868 -61.6131 -179.0925 -64.383 173.5946 58.0626 56.8742 -65.1482 179.3198 173.3284 51.306 -64.226 64.3008 -173.6765 -58.1554 -173.4271 -51.4044 64.1166 -56.9744 65.0483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.12579999999997 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:7.3,8.3,13.2,14.2/rA:34N2N2NNNNCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s9;s2s10;s1s3s4;s2s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.314792 0.000000 2.317526 9.362738 0.000000 2.402062 9.329147 2.279311 0.000000 9.355680 2.317465 11.506903 11.252505 0.000000 9.367267 2.402011 11.323343 11.524009 2.279210 0.000000 2.968327 4.362928 5.070686 5.023123 6.443743 6.505680 0.000000 4.385302 2.963623 6.475998 6.514320 5.062964 5.017891 1.530460 0.000000 2.447951 5.321024 4.763387 4.315130 7.145187 7.437596 1.531535 2.527414 0.000000 5.323970 2.448796 7.152645 7.443451 4.764200 4.315272 2.527053 1.531560 3.888591 0.000000 1.463914 6.699114 3.638713 2.809362 8.546281 8.880110 2.541366 3.894068 1.524896 5.068290 0.000000 6.727028 1.464044 8.592848 8.892835 3.638744 2.809334 3.894317 2.541468 5.068708 1.524924 6.395608 0.000000 1.296569 8.537264 1.375036 1.377140 10.580114 10.620132 4.174718 5.639680 3.648056 6.497143 2.352083 7.941185 0.000000 8.548655 1.296594 10.607196 10.585047 1.374891 1.377126 5.618899 4.168674 6.491646 3.648725 7.912668 2.352222 9.788617 0.000000 2.646075 4.940051 4.447487 4.872574 7.149810 6.898108 1.096329 2.155653 2.167392 2.732905 2.802283 4.163239 3.806434 6.178350 0.000000 3.299145 4.500874 5.264462 4.976883 6.522458 6.783125 1.096822 2.160225 2.162166 2.766864 2.757567 4.182386 4.318709 5.791369 1.765040 0.000000 4.958114 2.620739 7.169629 6.888446 4.415211 4.836462 2.153086 1.096212 2.754919 2.170703 4.160804 2.783910 6.187026 3.773485 3.056670 2.489636 0.000000 4.550377 3.327921 6.599875 6.812838 5.296459 5.003511 2.162188 1.096919 2.744816 2.159871 4.183145 2.777446 5.843202 4.348713 2.514239 3.066733 1.764937 0.000000 2.699163 5.552216 4.888149 4.731421 7.343661 7.445564 2.157997 2.766432 1.097036 4.173860 2.154301 5.197019 3.922170 6.631778 2.495800 3.064568 3.112210 2.529033 0.000000 3.388450 5.120034 5.693043 4.898043 6.680293 7.288859 2.162079 2.737580 1.096616 4.174221 2.146377 5.176132 4.475033 6.222246 3.070676 2.523280 2.509135 3.037339 1.764623 0.000000 5.144198 3.390484 6.719626 7.337642 5.695149 4.900349 2.759130 2.162504 4.171702 1.096480 5.197165 2.148456 6.260959 4.477327 2.508553 3.108450 3.073513 2.503398 4.342085 4.701720 0.000000 5.501371 2.701050 7.271336 7.401094 4.892160 4.733345 2.743591 2.157660 4.175919 1.097210 5.174741 2.152304 6.575503 3.924976 3.040932 2.528073 2.516484 3.062966 4.705406 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2.861853 8.640331 8.989907 2.572654 3.954388 1.543275 5.148678 0.000000 6.821610 1.476979 8.634334 8.988519 3.696487 2.861854 3.954540 2.572766 5.148919 1.543248 6.490718 0.000000 1.312333 8.670971 1.398966 1.405752 10.700519 10.728715 4.244490 5.689927 3.701834 6.582919 2.405352 8.028813 0.000000 8.668794 1.312320 10.696412 10.734468 1.398968 1.405759 5.692558 4.244092 6.583008 3.701968 8.032480 2.405328 9.920884 0.000000 2.639025 5.055493 4.412635 4.806897 7.251326 7.044751 1.107622 2.191504 2.160709 2.829014 2.756040 4.277450 3.769072 6.311836 0.000000 3.449946 4.541055 5.441916 5.082652 6.519250 6.852272 1.111652 2.178926 2.178187 2.804626 2.822112 4.231157 4.472696 5.837509 1.779515 0.000000 5.052900 2.641365 7.248511 7.046490 4.414589 4.811653 2.191865 1.107598 2.826609 2.160820 4.277908 2.759234 6.310731 3.772373 3.110748 2.543973 0.000000 4.533417 3.444047 6.507310 6.847061 5.433982 5.077015 2.178705 1.111648 2.807413 2.178138 4.230484 2.819156 5.829261 4.465993 2.540598 3.095512 1.779292 0.000000 2.671987 5.646703 4.858330 4.783080 7.409023 7.509200 2.178756 2.798702 1.107912 4.242031 2.161611 5.269799 3.932480 6.713791 2.526241 3.094055 3.135166 2.571674 0.000000 3.423956 5.249374 5.757759 4.989696 6.757425 7.394209 2.183270 2.831817 1.110262 4.263819 2.177366 5.284825 4.551902 6.333251 3.083766 2.519420 2.629746 3.170525 1.786723 0.000000 5.245976 3.424024 6.753410 7.387027 5.757838 4.989284 2.828501 2.183173 4.263463 1.110287 5.280929 2.177103 6.328143 4.551793 2.628676 3.161078 3.083903 2.521670 4.450250 4.813375 0.000000 5.654715 2.673212 7.421703 7.517051 4.860015 4.783699 2.801632 2.178777 4.242210 1.107907 5.273078 2.161712 6.723401 3.933645 3.144360 2.571838 2.524033 3.094087 4.774094 4.446471 1.786777 0.000000 2.152836 7.536635 4.077130 2.883418 9.184368 9.663000 3.520099 4.747753 2.175716 6.068959 1.117580 7.318390 2.762424 8.680060 3.798928 3.796505 4.912771 4.912320 2.516673 2.442454 6.272488 6.229910 0.000000 2.161810 6.901182 4.075167 2.831011 8.677274 9.194639 2.787642 4.239804 2.171076 5.259311 1.119738 6.661604 2.745208 8.143872 3.063233 2.574567 4.473456 4.766952 3.079840 2.521436 5.453031 5.145496 1.795623 0.000000 7.534147 2.152754 9.180657 9.661235 4.077364 2.883548 4.747481 3.520197 6.069064 2.175627 7.317884 1.117603 8.677416 2.762530 4.913290 4.910684 3.801054 3.794980 6.228585 6.274659 2.442643 2.516009 8.214550 7.420653 0.000000 6.890681 2.161868 8.660193 9.186565 4.074971 2.830931 4.238228 2.788352 5.260041 2.170896 6.659224 1.119752 8.132063 2.745122 4.467833 4.766117 3.069300 2.571886 5.142599 5.461217 2.520184 3.079809 7.420559 7.007163 1.795642 0.000000 2.499999 9.108847 1.015475 3.274907 11.299873 10.890811 4.966554 6.170753 4.796135 6.812179 3.972663 8.172956 2.061254 10.317579 4.111453 5.416193 7.034035 6.082111 4.706881 5.840125 6.248443 7.135095 4.471091 4.486232 8.676886 8.114120 0.000000 3.273227 10.424582 1.014270 2.581735 12.565833 12.362514 6.090517 7.468289 5.743116 8.157577 4.533684 9.599758 2.132621 11.676090 5.374532 6.319077 8.223365 7.518158 5.830858 6.656265 7.677396 8.318585 4.809798 4.798024 10.112710 9.646875 1.760133 0.000000 3.334251 10.439625 2.576676 1.016159 12.372259 12.619293 6.038960 7.554214 5.394302 8.430762 3.877920 9.917764 2.135112 11.708076 5.700656 6.003831 8.042489 7.815762 5.770801 5.999837 8.238756 8.397426 3.846338 3.785591 10.548717 10.123101 3.585514 2.380021 0.000000 2.674554 9.180536 3.289170 1.014801 10.964875 11.429403 4.900830 6.391531 4.078242 7.407387 2.545869 8.846824 2.093702 10.421311 4.853789 4.801492 6.704830 6.739491 4.614527 4.484106 7.423005 7.336153 2.398141 2.310797 9.573840 9.102327 4.124222 3.593165 1.742999 0.000000 9.112639 2.500004 11.305373 10.906880 1.015475 3.274898 6.175877 4.965477 6.811653 4.796403 8.180866 3.972632 10.326226 2.061245 7.038945 6.096454 4.111754 5.408030 7.121302 6.250439 5.840394 4.708864 8.681367 8.134432 4.471271 4.486064 11.097591 12.258911 11.886549 10.413856 0.000000 10.424544 3.273244 12.564357 12.374033 1.014272 2.581753 7.472572 6.090418 8.158278 5.743336 9.606436 4.533678 11.679609 2.132646 8.225870 7.530285 5.377794 6.312053 8.306636 7.683395 6.656238 5.832063 10.117553 9.664950 4.809512 4.798345 12.251365 13.543127 13.362893 11.944342 1.760126 0.000000 10.432091 3.334212 12.359108 12.619216 2.576631 1.016158 7.555121 6.038543 8.430598 5.394292 9.918964 3.877901 11.701353 2.135089 8.040193 7.821673 5.705087 5.997222 8.387893 8.246019 5.999401 5.771682 10.550169 10.132130 3.846850 3.785120 11.868008 13.349703 13.590212 12.371354 3.585466 2.380034 0.000000 9.171870 2.674536 10.949754 11.424927 3.289160 1.014796 6.391402 4.901211 7.408047 4.078180 8.846349 2.545873 10.412048 2.093699 6.701409 6.741611 4.859186 4.797459 7.330955 7.430830 4.483476 4.614610 9.574772 9.106349 2.398109 2.310863 10.394648 11.928357 12.366288 11.285272 4.124207 3.593190 1.742999 0.000000 2.2338499 0.1464781 0.1406541 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= 170 170 170 170 170 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 6419 LenP2D= 20524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.23D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 169 169 170 170 170 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -644.065416630208 -644.073057644638 -0.007641014431 -644.385956722787 -0.312899078148 -644.368877672427 0.017079050359 -644.484138791830 -0.115261119402 -644.492349294292 -0.008210502463 -644.492404335691 -0.000055041399 -644.492417251359 -0.000012915668 -644.492420602094 -0.000003350735 -644.492420511558 0.000000090536 -644.492420791200 -0.000000279642 -644.492420808345 -0.000000017145 -644.492420825785 -0.000000017439 -644.492420826345 -0.000000000561 -644.492420826365 -0.000000000020 -644.492420826362 0.000000000003 -644.492420826 16 6.420948063478e+02 -3.223872636995e+03 1.077150324753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.21561210e-02 5.23166594e-02 -2.89226362e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 7 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011070242 -0.003485713 0.004510406 0.011393839 0.002953753 -0.004500904 0.016653092 -0.025427500 0.002808056 0.013895758 0.023176971 -0.011065937 -0.016095592 0.025860734 -0.004554784 -0.014707813 -0.022350572 0.011732828 -0.003092941 0.002149034 0.008329774 0.003419403 -0.002797139 -0.007654209 0.001056241 -0.003753375 -0.004311672 -0.001409371 0.004745963 0.003304994 -0.002552711 -0.006577945 0.007029680 0.002890480 0.006020566 -0.006527643 -0.003480134 -0.008226450 0.003418650 0.003797835 0.007784326 -0.003696350 0.006408312 -0.004125696 0.000371347 0.000598721 0.001544587 -0.008590193 -0.006738438 0.003876780 -0.000779180 -0.000403872 -0.001248473 0.008755757 0.001279292 -0.001740255 0.006533854 -0.004661821 0.007640795 -0.000858046 0.004398551 -0.007599964 0.001391697 -0.000857228 0.001439491 -0.006668765 0.005447544 0.011736264 0.004602923 -0.001384495 0.006443288 -0.011757535 -0.005469995 -0.011794142 -0.004245916 0.000671712 -0.005944747 0.012110835 -0.005408736 0.002901243 0.000710717 0.001125557 -0.000772385 -0.000069177 0.001813528 0.001190644 -0.001008474 -0.003347265 -0.000698276 0.001201610 0.005319043 -0.003178341 -0.000379785 -0.001020458 0.000783319 -0.000016532 -0.001863265 -0.001131487 0.001019275 0.003395469 0.000604701 -0.001147300 0.025860734 0.007595491 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -644.502882095691 -644.502914498437 -0.000032402746 -644.502912913104 0.000001585333 -644.502839099805 0.000073813300 -644.502839139763 -0.000000039959 -644.502839230638 -0.000000090874 -644.502839263384 -0.000000032747 -644.502839275979 -0.000000012595 -644.502839276206 -0.000000000227 -644.502839276226 -0.000000000019 -644.502839276 10 6.412974594737e+02 -3.200904346437e+03 1.066119015901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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-90.9326 -0.1783 -15.4958 -5.1059 43.2246 -13.8704 -29.3542 -0.1783 -15.4958 -5.1059 0.6652 -0.1269 -1.7219 0.0611 -0.5560 0.8997 -0.0237 -0.1531 -0.3000 -0.2889 -4310.7884 -536.6433 -226.6078 -345.8717 -651.7759 -94.2905 -25.9757 6.5922 3.1356 -1180.0530 -1553.8347 -133.5585 -142.1837 12.4681 11.0256 0 -644.5028393 9.359E-9 2.406E-5 32.1364541,-10.3123198,-21.8241343,-0.1325656,-11.520731,-3.7960863 C01 [X(C8H20N6)] 0.0033585 -0.0083023 0.0043402 @ -0.000020363 0.000041840 -0.000004341 0.000024416 -0.000037460 -0.000007757 -0.000018792 -0.000053515 -0.000039179 -0.000044525 0.000000490 -0.000006353 0.000026500 0.000062791 0.000058818 0.000042801 0.000001269 -0.000000719 -0.000038893 0.000021058 0.000018429 0.000035350 -0.000017623 -0.000001230 0.000015800 0.000023720 -0.000000442 -0.000009739 -0.000040305 0.000002253 0.000002649 -0.000026320 -0.000001212 -0.000008264 0.000020708 0.000003232 0.000086902 0.000018953 -0.000003294 -0.000091253 -0.000021525 0.000002921 -0.000001222 0.000001838 -0.000009670 0.000005726 -0.000005013 0.000013676 0.000000161 0.000002725 -0.000005934 -0.000001664 0.000004560 -0.000014641 0.000003158 0.000000460 -0.000012529 0.000005029 -0.000022470 0.000003479 -0.000009081 0.000026874 -0.000005540 0.000002134 -0.000001414 0.000010991 -0.000010273 -0.000001695 -0.000009532 0.000001670 -0.000016909 0.000019713 0.000013304 0.000002761 0.000015709 -0.000008463 0.000022019 -0.000018936 -0.000010062 0.000007671 -0.000000882 0.000006304 0.000024880 0.000040864 -0.000015838 -0.000020677 -0.000005050 0.000009558 -0.000003746 0.000014100 0.000009731 -0.000008168 -0.000000793 -0.000010854 -0.000031610 -0.000055073 0.000018394 0.000022751 0.000014775 -0.000010298 0.000001085 -0.000015854 180.12579999999997 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:7.3,8.3,13.2,14.2/rA:34N2N2NNNNCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s9;s2s10;s1s3s4;s2s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000023819 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C8H20N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.12579999999997 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:7.3,8.3,13.2,14.2/rA:34N2N2NNNNCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s9;s2s10;s1s3s4;s2s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10146.inp" -scrdir="/scratch/" chk=000023819-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000023819 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000091 0.000027 0.047711 0.012391 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.525628e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 848.9850557572 180 416 180 55 55 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.12579999999997 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:7.3,8.3,13.2,14.2/rA:34N2N2NNNNCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s9;s2s10;s1s3s4;s2s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.440033 0.000000 2.338425 9.455552 0.000000 2.423282 9.476128 2.362085 0.000000 9.455952 2.338433 11.593291 11.387867 0.000000 9.469698 2.423274 11.376506 11.656002 2.362078 0.000000 3.038676 4.432811 5.133501 5.076941 6.486292 6.584473 0.000000 4.429859 3.038290 6.482332 6.583389 5.132682 5.076943 1.543953 0.000000 2.470707 5.422191 4.801180 4.380991 7.209415 7.521192 1.543037 2.576487 0.000000 5.422055 2.470906 7.209719 7.520819 4.801392 4.381020 2.576375 1.543012 3.956517 0.000000 1.477020 6.825416 3.696503 2.861853 8.640331 8.989907 2.572654 3.954387 1.543276 5.148677 0.000000 6.821610 1.476979 8.634333 8.988519 3.696486 2.861854 3.954540 2.572766 5.148918 1.543248 6.490718 0.000000 1.312332 8.670971 1.398966 1.405752 10.700519 10.728715 4.244490 5.689927 3.701834 6.582919 2.405351 8.028813 0.000000 8.668795 1.312320 10.696411 10.734468 1.398968 1.405759 5.692558 4.244092 6.583008 3.701968 8.032480 2.405328 9.920884 0.000000 2.639025 5.055493 4.412634 4.806897 7.251326 7.044751 1.107622 2.191504 2.160709 2.829014 2.756039 4.277450 3.769071 6.311836 0.000000 3.449946 4.541055 5.441915 5.082652 6.519251 6.852272 1.111652 2.178925 2.178187 2.804626 2.822112 4.231157 4.472696 5.837509 1.779515 0.000000 5.052900 2.641365 7.248510 7.046489 4.414589 4.811654 2.191864 1.107598 2.826608 2.160820 4.277908 2.759234 6.310731 3.772373 3.110748 2.543973 0.000000 4.533417 3.444048 6.507309 6.847061 5.433982 5.077016 2.178705 1.111649 2.807412 2.178138 4.230483 2.819157 5.829260 4.465994 2.540598 3.095513 1.779293 0.000000 2.671987 5.646702 4.858330 4.783080 7.409023 7.509200 2.178756 2.798701 1.107912 4.242030 2.161611 5.269799 3.932480 6.713791 2.526240 3.094055 3.135166 2.571673 0.000000 3.423956 5.249374 5.757758 4.989695 6.757425 7.394210 2.183271 2.831817 1.110262 4.263819 2.177366 5.284826 4.551902 6.333252 3.083766 2.519420 2.629746 3.170525 1.786724 0.000000 5.245977 3.424024 6.753410 7.387028 5.757838 4.989284 2.828502 2.183173 4.263464 1.110287 5.280929 2.177103 6.328144 4.551793 2.628677 3.161078 3.083903 2.521671 4.450250 4.813375 0.000000 5.654716 2.673212 7.421704 7.517051 4.860015 4.783699 2.801632 2.178777 4.242210 1.107908 5.273079 2.161711 6.723401 3.933645 3.144361 2.571839 2.524033 3.094088 4.774094 4.446471 1.786778 0.000000 2.152837 7.536634 4.077130 2.883418 9.184368 9.663000 3.520099 4.747753 2.175716 6.068958 1.117580 7.318390 2.762424 8.680060 3.798927 3.796505 4.912770 4.912320 2.516673 2.442453 6.272489 6.229910 0.000000 2.161810 6.901182 4.075166 2.831011 8.677274 9.194639 2.787642 4.239804 2.171075 5.259310 1.119738 6.661604 2.745208 8.143871 3.063232 2.574567 4.473456 4.766952 3.079840 2.521435 5.453031 5.145496 1.795622 0.000000 7.534147 2.152754 9.180657 9.661235 4.077364 2.883548 4.747481 3.520197 6.069063 2.175627 7.317883 1.117603 8.677416 2.762530 4.913290 4.910684 3.801054 3.794980 6.228584 6.274659 2.442642 2.516009 8.214549 7.420652 0.000000 6.890681 2.161868 8.660192 9.186565 4.074970 2.830931 4.238228 2.788351 5.260041 2.170896 6.659223 1.119752 8.132063 2.745123 4.467833 4.766117 3.069299 2.571886 5.142598 5.461217 2.520184 3.079809 7.420558 7.007163 1.795642 0.000000 2.499999 9.108846 1.015475 3.274907 11.299873 10.890810 4.966554 6.170753 4.796135 6.812178 3.972662 8.172956 2.061255 10.317579 4.111452 5.416192 7.034034 6.082110 4.706880 5.840124 6.248443 7.135096 4.471091 4.486232 8.676886 8.114119 0.000000 3.273227 10.424582 1.014270 2.581736 12.565833 12.362514 6.090516 7.468288 5.743116 8.157576 4.533684 9.599757 2.132621 11.676089 5.374531 6.319077 8.223364 7.518158 5.830858 6.656265 7.677395 8.318585 4.809799 4.798023 10.112709 9.646874 1.760133 0.000000 3.334251 10.439625 2.576676 1.016159 12.372260 12.619293 6.038960 7.554214 5.394303 8.430762 3.877920 9.917764 2.135112 11.708076 5.700655 6.003831 8.042488 7.815761 5.770802 5.999837 8.238757 8.397426 3.846339 3.785591 10.548716 10.123101 3.585514 2.380021 0.000000 2.674553 9.180536 3.289170 1.014800 10.964875 11.429404 4.900830 6.391531 4.078243 7.407387 2.545869 8.846824 2.093701 10.421312 4.853789 4.801493 6.704830 6.739491 4.614528 4.484106 7.423006 7.336154 2.398141 2.310797 9.573840 9.102327 4.124221 3.593164 1.742999 0.000000 9.112640 2.500003 11.305374 10.906880 1.015475 3.274898 6.175877 4.965478 6.811653 4.796404 8.180866 3.972632 10.326226 2.061245 7.038945 6.096454 4.111755 5.408031 7.121302 6.250439 5.840394 4.708864 8.681367 8.134433 4.471271 4.486064 11.097592 12.258911 11.886549 10.413856 0.000000 10.424545 3.273245 12.564357 12.374033 1.014272 2.581753 7.472572 6.090419 8.158278 5.743337 9.606436 4.533678 11.679609 2.132646 8.225871 7.530286 5.377794 6.312054 8.306636 7.683396 6.656238 5.832063 10.117553 9.664950 4.809512 4.798346 12.251365 13.543127 13.362893 11.944343 1.760126 0.000000 10.432091 3.334212 12.359108 12.619216 2.576630 1.016158 7.555121 6.038542 8.430597 5.394292 9.918964 3.877901 11.701353 2.135089 8.040193 7.821673 5.705087 5.997222 8.387892 8.246019 5.999401 5.771681 10.550169 10.132130 3.846850 3.785120 11.868008 13.349702 13.590212 12.371354 3.585466 2.380034 0.000000 9.171870 2.674536 10.949754 11.424927 3.289159 1.014795 6.391401 4.901211 7.408047 4.078180 8.846348 2.545873 10.412048 2.093699 6.701410 6.741611 4.859186 4.797459 7.330954 7.430831 4.483475 4.614610 9.574772 9.106349 2.398109 2.310863 10.394648 11.928357 12.366287 11.285272 4.124207 3.593189 1.742999 0.000000 C8H20N6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.12579999999997 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:7.3,8.3,13.2,14.2/rA:34N2N2NNNNCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s9;s2s10;s1s3s4;s2s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2338503 0.1464781 0.1406541 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= 7750 NPrTT= 38580 LenC2= 6419 LenP2D= 20524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.23D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 169 169 170 170 170 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -644.095907830693 -644.088634922836 0.007272907857 -644.392467555702 -0.303832632866 -644.344156999033 0.048310556669 -644.487531783517 -0.143374784484 -644.502684385247 -0.015152601730 -644.502812645213 -0.000128259967 -644.502818999667 -0.000006354453 -644.502842165258 -0.000023165592 -644.502842159745 0.000000005514 -644.502842368289 -0.000000208544 -644.502842372974 -0.000000004685 -644.502842381799 -0.000000008825 -644.502842382399 -0.000000000600 -644.502842382393 0.000000000006 -644.502842382 15 6.412974375438e+02 -3.200904381711e+03 1.066119046028e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 402653184 MDV= 269844708 LenX= 269844708 LenY= 269811867 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= 16290 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664909. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.88D-15 1.00D-09 XBig12= 2.06D+02 7.18D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.88D-15 1.00D-09 XBig12= 8.38D+01 2.20D+00. 102 vectors produced by pass 2 Test12= 6.88D-15 1.00D-09 XBig12= 2.21D-01 4.47D-02. 102 vectors produced by pass 3 Test12= 6.88D-15 1.00D-09 XBig12= 6.54D-05 7.06D-04. 45 vectors produced by pass 4 Test12= 6.88D-15 1.00D-09 XBig12= 2.18D-09 3.93D-06. 3 vectors produced by pass 5 Test12= 6.88D-15 1.00D-09 XBig12= 9.73D-14 2.65D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 456 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.825 12.508 125.570 13.050 -4.405 91.670 266.395 22.800 205.413 31.117 -12.760 152.187 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1280.600S 2017-04-27T18:26:15.000+02:00 -14.00093 -14.00091 -13.99020 -13.99018 -13.93263 -13.93261 -9.98054 -9.98052 -9.89600 -9.89599 -9.85931 -9.85930 -9.85159 -9.85151 -0.87375 -0.87373 -0.78155 -0.78153 -0.76753 -0.76712 -0.68953 -0.65765 -0.61097 -0.56311 -0.53865 -0.52255 -0.49916 -0.48566 -0.48084 -0.48036 -0.46721 -0.46355 -0.41464 -0.41420 -0.40255 -0.39396 -0.37963 -0.36991 -0.35665 -0.33229 -0.32866 -0.31579 -0.31295 -0.30065 -0.27493 -0.26319 -0.25014 -0.24569 -0.24192 -0.20818 -0.20813 -0.17242 -0.16994 -0.15741 -0.15658 0.04228 0.04293 0.04848 0.04906 0.08567 0.08578 0.11056 0.11058 0.11786 0.12654 0.13616 0.13630 0.14309 0.15288 0.16049 0.16642 0.18057 0.18128 0.18807 0.19690 0.19789 0.20411 0.20607 0.21529 0.21807 0.22550 0.24086 0.25659 0.26058 0.27009 0.27926 0.28520 0.29442 0.29713 0.30575 0.30576 0.31814 0.34243 0.34279 0.35353 0.35390 0.37827 0.37982 0.39522 0.40224 0.41152 0.41767 0.42723 0.43089 0.43904 0.44796 0.45453 0.45538 0.47432 0.47676 0.48119 0.49614 0.50908 0.51329 0.51832 0.53419 0.54352 0.55600 0.56213 0.58006 0.58961 0.64098 0.67145 0.69400 0.71786 0.72968 0.73423 0.75475 0.78127 0.79453 0.80975 0.83343 0.87399 0.87542 0.91112 0.91291 0.93026 0.93332 0.95932 0.97143 0.97569 0.98948 1.02248 1.03157 1.04310 1.06832 1.07369 1.08395 1.11485 1.11498 1.13297 1.13575 1.17550 1.18088 1.20519 1.24222 1.27878 1.27901 1.32456 1.34144 1.40697 1.43090 1.43426 1.48898 1.51196 1.53792 22.40953 22.41011 22.53348 22.59324 22.63349 22.67486 22.71277 22.72294 31.43558 31.43597 31.50238 31.50281 31.58727 31.58775 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 N N N N N N C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.115480 -0.115424 -0.656354 -0.669075 -0.656349 -0.669072 -0.358860 -0.358670 -0.396779 -0.396660 -0.456144 -0.456218 0.242314 0.242314 0.219967 0.170610 0.219858 0.170674 0.201959 0.179408 0.179274 0.201994 0.200215 0.180938 0.200166 0.180937 0.326206 0.292046 0.295794 0.343192 0.326205 0.292048 0.295789 0.343177 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N N N N N N C C C C C C C C -0.115480 -0.115424 -0.038103 -0.030089 -0.038096 -0.030106 0.031718 0.031862 -0.015411 -0.015393 -0.074990 -0.075115 0.242314 0.242314 0.00000 3.31549753e-03 8.54672143e-03 -3.88164637e-03 1.88825150e+02 1.25082350e+01 1.25570360e+02 1.30500970e+01 -4.40455444e+00 9.16702704e+01 -286.2506 -285.9088 -8.9950 -4.4557 -0.0005 0.0003 0.0006 7.0994 12.9369 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -286.2505 -285.9088 12.9225 24.1958 32.2363 32.3000 59.9882 108.8558 109.7466 138.5042 166.7171 188.0469 192.5635 236.3410 258.7636 297.7920 322.4445 327.1314 334.9970 353.7909 354.1135 423.5304 445.0912 477.2314 483.4175 483.7467 511.6725 567.1920 569.7427 676.2050 676.4143 731.4782 757.5192 816.4730 862.9702 877.9650 883.8736 927.6116 954.5040 965.9932 994.0411 999.2517 1021.2541 1032.1404 1071.3491 1077.8608 1092.3643 1119.4277 1147.8535 1181.9983 1182.3589 1196.3103 1223.9334 1257.0757 1269.1925 1281.7749 1293.5158 1317.9778 1346.8433 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