Gaussian 09 GINC-KIMIK2035 CBGUSER 000033409 EM64L-G09RevD.01 2-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 190.14049999999992 0 1 AuxInfo=1/0/N:11,14,15,7,12,13,6,8,9,10,3,4,1,2,5/E:(2,3)(5,6)(9,10)(11,12)(13,14)/CRV:8.3,9.3,10.3,13.2,14.2,15.2/rA:34N2N2NNN2CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s1s3s5;s2s4s5;s7;s3;s4;s12;s13;s6;s6;s7;s7;s11;s11;s11;s3;s4;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7348.inp" -scrdir="/scratch/" chk=000033409.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 000033409 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R34 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 9 8 10 9 12 23 10 13 24 9 10 7 8 16 17 11 18 19 20 21 22 14 25 26 15 27 28 29 30 31 32 33 34 1.3355 1.3428 1.3356 1.3428 1.412 1.4293 1.0136 1.4118 1.4294 1.0135 1.3428 1.3427 1.5292 1.5072 1.0971 1.097 1.5204 1.0968 1.0969 1.0947 1.0947 1.0944 1.5193 1.0962 1.0964 1.5192 1.0963 1.0964 1.0952 1.0952 1.0944 1.0952 1.0952 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 A59 A60 8 8 9 9 12 10 10 13 9 7 7 7 8 8 16 6 6 6 11 11 18 1 1 2 1 1 3 2 2 4 7 7 7 20 20 21 3 3 3 14 14 25 4 4 4 15 15 27 12 12 12 29 29 30 13 13 13 32 32 33 1 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 10 12 23 23 13 24 24 10 8 16 17 16 17 17 11 18 19 18 19 19 2 6 6 3 5 5 4 5 5 20 21 22 21 22 22 14 25 26 25 26 26 15 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 112.7394 112.7318 122.8401 116.5533 120.6065 122.8484 116.5575 120.5937 113.3665 111.7091 110.0575 110.0517 109.0466 109.1763 106.6615 111.4135 110.0427 110.0771 109.2785 109.1388 106.7723 127.8899 116.0612 116.0488 116.6732 126.6335 116.6932 116.6739 126.6388 116.6872 111.0016 110.988 110.2637 108.3256 108.0744 108.0817 111.1827 110.2114 110.2838 108.7596 108.583 107.7307 111.1918 110.2147 110.2744 108.7635 108.5796 107.7268 110.9729 110.9715 110.465 107.784 108.2765 108.2618 110.9749 110.967 110.4656 107.7812 108.2767 108.2664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 9 9 8 8 10 10 8 8 12 12 23 23 9 9 9 23 23 23 13 13 24 24 10 10 10 24 24 24 10 10 9 9 8 8 8 16 16 16 17 17 17 7 7 16 16 17 17 6 6 6 18 18 18 19 19 19 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 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 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 9 9 8 8 10 10 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 9 9 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 6 3 5 1 6 4 5 1 5 1 5 14 25 26 14 25 26 2 5 2 5 15 27 28 15 27 28 1 3 2 4 11 18 19 11 18 19 11 18 19 1 2 1 2 1 2 20 21 22 20 21 22 20 21 22 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 0.0209 179.922 -179.917 -0.0272 -0.0212 -179.9223 179.9169 0.0278 -179.9991 0.0999 0.1238 -179.7773 178.5885 -60.7342 58.085 -1.5392 119.1381 -122.0427 179.9958 -0.1038 0.2225 -179.8771 178.5901 -60.7195 58.0912 -1.6454 119.045 -122.1444 0.033 179.9228 -0.0333 -179.9224 178.7695 -59.8598 57.552 57.4849 178.8555 -63.7327 -59.7853 61.5853 178.9971 -89.9935 89.9196 31.8753 -148.2116 148.0563 -32.0306 -60.3308 60.1995 179.9345 177.8547 -61.6151 58.1199 61.4324 -178.0374 -58.3023 -59.8689 59.9479 -179.9702 178.6023 -61.5809 58.501 61.6332 -178.55 -58.4681 -59.8535 59.9582 -179.9567 178.6052 -61.5831 58.502 61.6405 -178.5478 -58.4627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 204 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= 8256 NPrTT= 41413 LenC2= 7379 LenP2D= 23733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.89D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00378 0.00496 0.00511 0.00511 0.00670 0.01302 0.01303 0.01389 0.01391 0.01533 0.01536 0.01559 0.02060 0.02083 0.02449 0.02462 0.02528 0.03655 0.04302 0.04540 0.04540 0.04899 0.05395 0.05531 0.05561 0.05568 0.05579 0.05588 0.05609 0.05723 0.05724 0.08003 0.08589 0.09306 0.09364 0.12146 0.12699 0.12733 0.12733 0.15309 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16031 0.16218 0.21566 0.21873 0.21935 0.21986 0.22000 0.22451 0.24835 0.24994 0.25000 0.25000 0.25084 0.25652 0.28700 0.30317 0.30437 0.30612 0.32521 0.33922 0.34013 0.34025 0.34034 0.34083 0.34089 0.34098 0.34114 0.34218 0.34220 0.34221 0.34227 0.34261 0.34273 0.34305 0.34314 0.34340 0.38140 0.41079 0.43705 0.44660 0.45377 0.45393 0.51929 0.52850 0.56246 0.56590 0.58030 0.59573 RFO step: Lambda=-3.44222929D-06. 1 2 3 0.00206594 0.00000271 0.00000000 0.00000184 0.00000077 0.00000077 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 R34 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 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.58458 2.61577 2.58457 2.61580 2.58714 2.77678 1.92983 2.58714 2.77676 1.92983 2.59438 2.59434 2.93695 2.85249 2.08811 2.08809 2.91637 2.09268 2.09266 2.09094 2.09097 2.08963 2.90704 2.09292 2.09214 2.90699 2.09298 2.09211 2.08987 2.09014 2.08582 2.08986 2.09016 2.08582 2.00486 2.00484 2.16396 2.01754 2.10168 2.16393 2.01753 2.10170 1.98657 1.94937 1.90722 1.90743 1.89793 1.89782 1.90356 1.95676 1.89930 1.89932 1.91934 1.91922 1.86757 2.18225 2.05022 2.05027 2.02726 2.19391 2.06201 2.02724 2.19393 2.06201 1.93810 1.93826 1.93980 1.88041 1.88244 1.88233 1.92634 1.91146 1.90896 1.92992 1.93112 1.85467 1.92640 1.91163 1.90887 1.92993 1.93097 1.85464 1.94156 1.94227 1.92155 1.89232 1.88236 1.88169 1.94167 1.94227 1.92150 1.89236 1.88247 1.88148 0.00035 3.10890 3.13943 0.00220 -0.00038 -3.10892 -3.13978 -0.00215 -3.13909 -0.00153 0.00363 3.14120 3.11994 -1.03458 0.99142 -0.02283 2.10584 -2.15135 3.13608 -0.00186 0.00326 -3.13468 3.12065 -1.03370 0.99232 -0.03012 2.09872 -2.15844 -0.00431 -3.14145 0.00428 -3.14135 3.13885 -1.01732 1.01197 1.03814 -3.11803 -1.08874 -1.04362 1.08339 3.11269 -1.55429 1.55680 0.55185 -2.62024 2.62256 -0.54953 -1.04796 1.04406 3.13962 3.11971 -1.07146 1.02410 1.06750 -3.12367 -1.02811 -1.05530 1.05687 -3.14101 3.11015 -1.06087 1.02444 1.06010 -3.11092 -1.02561 -1.05610 1.05618 3.14121 3.10908 -1.06182 1.02321 1.05913 -3.11177 -1.02674 -0.00027 0.00021 -0.00027 0.00021 0.00023 0.00039 -0.00007 0.00024 0.00039 -0.00007 -0.00031 -0.00031 0.00034 0.00021 -0.00012 -0.00012 -0.00012 -0.00010 -0.00010 -0.00009 -0.00009 -0.00010 -0.00029 -0.00010 -0.00008 -0.00029 -0.00009 -0.00009 -0.00010 -0.00010 -0.00010 -0.00010 -0.00009 -0.00010 -0.00014 -0.00014 -0.00008 0.00019 -0.00011 -0.00008 0.00019 -0.00011 0.00004 -0.00017 0.00000 -0.00001 0.00010 0.00011 -0.00002 -0.00005 0.00000 -0.00001 0.00003 0.00003 -0.00001 0.00021 -0.00011 -0.00010 0.00006 0.00002 -0.00008 0.00006 0.00002 -0.00008 0.00002 0.00001 0.00006 -0.00002 -0.00005 -0.00004 -0.00009 -0.00001 0.00000 0.00006 0.00005 0.00000 -0.00008 -0.00001 0.00000 0.00006 0.00004 0.00000 0.00003 0.00002 0.00008 -0.00002 -0.00006 -0.00005 0.00003 0.00002 0.00008 -0.00002 -0.00005 -0.00005 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00003 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00002 -0.00001 0.00001 -0.00005 -0.00003 0.00003 0.00006 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 -0.00003 -0.00003 -0.00003 -0.00016 0.00096 -0.00017 0.00095 0.00047 0.00081 -0.00007 0.00048 0.00081 -0.00007 0.00017 0.00017 0.00047 0.00036 -0.00026 -0.00026 -0.00050 -0.00018 -0.00019 -0.00016 -0.00017 -0.00015 -0.00085 -0.00023 -0.00021 -0.00085 -0.00022 -0.00022 -0.00029 -0.00029 -0.00002 -0.00029 -0.00029 -0.00001 -0.00024 -0.00024 0.00047 0.00049 -0.00096 0.00047 0.00049 -0.00096 -0.00017 -0.00033 -0.00073 -0.00074 0.00063 0.00065 0.00056 -0.00016 -0.00031 -0.00035 0.00027 0.00026 0.00029 0.00044 -0.00021 -0.00024 0.00017 0.00010 -0.00028 0.00017 0.00010 -0.00028 -0.00013 -0.00019 0.00019 -0.00006 0.00010 0.00011 0.00004 -0.00074 -0.00066 0.00059 0.00061 0.00013 0.00004 -0.00070 -0.00068 0.00060 0.00059 0.00013 -0.00031 -0.00036 0.00033 0.00041 -0.00003 -0.00002 -0.00030 -0.00036 0.00033 0.00041 -0.00002 -0.00003 -0.00005 -0.00042 -0.00024 -0.00004 0.00009 0.00046 0.00029 -0.00006 0.00027 0.00008 0.00012 -0.00007 0.00011 0.00040 -0.00024 0.00027 0.00055 -0.00008 -0.00045 -0.00013 -0.00008 0.00025 0.00021 0.00053 -0.00011 -0.00017 0.00014 -0.00049 0.00007 0.00027 -0.00001 -0.00037 0.00124 0.00127 0.00126 0.00115 0.00118 0.00117 0.00135 0.00138 0.00136 0.00036 0.00003 -0.00034 -0.00067 0.00106 0.00073 0.00025 -0.00005 0.00009 0.00056 0.00026 0.00040 -0.00012 -0.00042 -0.00028 -0.00009 -0.00002 -0.00007 0.00042 0.00048 0.00044 -0.00048 -0.00042 -0.00046 -0.00014 -0.00008 -0.00014 0.00032 0.00038 0.00032 -0.00058 -0.00052 -0.00058 -0.00030 -0.00011 -0.00030 -0.00011 -0.00010 0.00074 -0.00007 -0.00010 0.00074 -0.00007 -0.00064 -0.00063 0.00118 0.00038 -0.00016 -0.00018 -0.00002 -0.00015 -0.00013 -0.00011 -0.00012 -0.00018 -0.00039 -0.00010 -0.00006 -0.00039 -0.00008 -0.00008 -0.00005 -0.00005 -0.00028 -0.00007 -0.00004 -0.00028 -0.00053 -0.00053 -0.00077 0.00092 -0.00015 -0.00077 0.00092 -0.00015 0.00029 -0.00071 0.00012 0.00011 0.00034 0.00041 -0.00026 -0.00020 0.00001 -0.00007 0.00017 0.00021 -0.00013 0.00069 -0.00035 -0.00030 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00004 0.00027 0.00024 0.00035 -0.00013 -0.00042 -0.00036 -0.00072 0.00008 0.00008 0.00023 0.00015 0.00021 -0.00071 0.00005 0.00011 0.00025 0.00013 0.00021 0.00049 0.00045 0.00025 -0.00040 -0.00044 -0.00042 0.00045 0.00048 0.00025 -0.00040 -0.00041 -0.00044 -0.00089 0.00082 0.00170 -0.00026 0.00062 -0.00109 -0.00255 0.00085 -0.00094 0.00087 -0.00134 0.00047 0.00046 0.00034 0.00068 0.00088 0.00076 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2.93860 2.85323 2.08768 2.08765 2.91584 2.09234 2.09234 2.09067 2.09068 2.08930 2.90580 2.09259 2.09187 2.90575 2.09268 2.09181 2.08953 2.08980 2.08552 2.08951 2.08984 2.08553 2.00409 2.00408 2.16366 2.01895 2.10058 2.16363 2.01893 2.10059 1.98669 1.94833 1.90661 1.90680 1.89889 1.89888 1.90386 1.95640 1.89901 1.89890 1.91978 1.91970 1.86773 2.18338 2.04966 2.04974 2.02744 2.19406 2.06169 2.02742 2.19407 2.06169 1.93824 1.93831 1.94033 1.88022 1.88213 1.88208 1.92566 1.91080 1.90838 1.93074 1.93188 1.85500 1.92573 1.91097 1.90830 1.93078 1.93170 1.85498 1.94174 1.94236 1.92213 1.89234 1.88190 1.88124 1.94182 1.94239 1.92208 1.89236 1.88203 1.88101 -0.00058 3.10930 3.14089 0.00190 0.00034 -3.10954 3.14116 -0.00136 -3.13976 -0.00057 0.00241 -3.14158 3.12052 -1.03384 0.99186 -0.02168 2.10714 -2.15034 3.13683 -0.00391 0.00507 -3.13567 3.12118 -1.03297 0.99276 -0.03068 2.09835 -2.15911 -0.00274 3.14151 0.00245 -3.14008 3.14088 -1.01516 1.01393 1.04004 -3.11601 -1.08692 -1.04134 1.08580 3.11489 -1.55438 1.55798 0.55099 -2.61984 2.62322 -0.54761 -1.04691 1.04498 3.14062 3.12106 -1.07024 1.02540 1.06810 -3.12319 -1.02755 -1.05541 1.05696 -3.14103 3.11077 -1.06005 1.02515 1.05931 -3.11151 -1.02630 -1.05654 1.05594 3.14085 3.10935 -1.06135 1.02355 1.05801 -3.11270 -1.02779 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000392 0.000102 0.007046 0.002066 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.004253e-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 R34 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 9 8 10 9 12 23 10 13 24 9 10 7 8 16 17 11 18 19 20 21 22 14 25 26 15 27 28 29 30 31 32 33 34 1.3677 1.3842 1.3677 1.3842 1.3691 1.4694 1.0212 1.3691 1.4694 1.0212 1.3729 1.3729 1.5542 1.5095 1.105 1.105 1.5433 1.1074 1.1074 1.1065 1.1065 1.1058 1.5383 1.1075 1.1071 1.5383 1.1076 1.1071 1.1059 1.1061 1.1038 1.1059 1.1061 1.1038 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 A57 A58 A59 A60 8 8 9 9 12 10 10 13 9 7 7 7 8 8 16 6 6 6 11 11 18 1 1 2 1 1 3 2 2 4 7 7 7 20 20 21 3 3 3 14 14 25 4 4 4 15 15 27 12 12 12 29 29 30 13 13 13 32 32 33 1 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 10 12 23 23 13 24 24 10 8 16 17 16 17 17 11 18 19 18 19 19 2 6 6 3 5 5 4 5 5 20 21 22 21 22 22 14 25 26 25 26 26 15 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 114.8702 114.8691 123.9858 115.5966 120.4176 123.9839 115.5958 120.4183 113.822 111.6909 109.2757 109.2878 108.7432 108.7371 109.0659 112.114 108.8218 108.8228 109.9701 109.9634 107.0038 125.0335 117.4692 117.4717 116.1532 125.7018 118.1445 116.1523 125.703 118.1443 111.0451 111.054 111.1422 107.7398 107.8561 107.8494 110.3711 109.5184 109.3751 110.576 110.6448 106.2645 110.3743 109.5282 109.3705 110.577 110.6367 106.2631 111.2434 111.2836 110.0967 108.4221 107.8515 107.8126 111.2493 111.2841 110.0936 108.4242 107.8574 107.8011 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 9 9 8 8 10 10 8 8 12 12 23 23 9 9 9 23 23 23 13 13 24 24 10 10 10 24 24 24 10 10 9 9 8 8 8 16 16 16 17 17 17 7 7 16 16 17 17 6 6 6 18 18 18 19 19 19 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 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 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 8 8 9 9 8 8 10 10 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 9 9 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 2 6 3 5 1 6 4 5 1 5 1 5 14 25 26 14 25 26 2 5 2 5 15 27 28 15 27 28 1 3 2 4 11 18 19 11 18 19 11 18 19 1 2 1 2 1 2 20 21 22 20 21 22 20 21 22 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 0.0201 178.1266 179.8759 0.1263 -0.0215 -178.128 180.104 -0.1231 -179.8568 -0.0874 0.2079 -180.0227 178.7596 -59.2769 56.8044 -1.3081 120.6555 -123.2633 179.6841 -0.1067 0.1866 -179.6042 178.7999 -59.2267 56.8559 -1.7256 120.2478 -123.6697 -0.2467 180.0082 0.245 -179.9863 179.8429 -58.2881 57.9817 59.4812 -178.6498 -62.38 -59.795 62.074 178.3438 -89.0544 89.1982 31.6185 -150.1289 150.2617 -31.4857 -60.0437 59.82 179.8869 178.7461 -61.3901 58.6767 61.1631 -178.9731 -58.9063 -60.464 60.5542 -179.9663 178.1986 -60.7833 58.6962 60.739 -178.2429 -58.7634 -60.5103 60.5148 179.9783 178.137 -60.8378 58.6256 60.6835 -178.2913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.14049999999992 AuxInfo=1/0/N:11,14,15,7,12,13,6,8,9,10,3,4,1,2,5/E:(2,3)(5,6)(9,10)(11,12)(13,14)/CRV:8.3,9.3,10.3,13.2,14.2,15.2/rA:34N2N2NNN2CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s1s3s5;s2s4s5;s7;s3;s4;s12;s13;s6;s6;s7;s7;s11;s11;s11;s3;s4;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.399639 0.000000 2.344979 4.093113 0.000000 4.092839 2.344874 4.689776 0.000000 2.399554 2.399588 2.345252 2.344955 0.000000 2.413290 2.413211 4.758207 4.758021 4.171920 0.000000 3.245113 3.244339 5.445329 5.444344 4.944907 1.529169 0.000000 1.335498 1.335598 3.525810 3.525703 2.664688 1.507233 2.513003 0.000000 1.342767 2.681129 1.411985 3.537968 1.342792 3.613066 4.390073 2.230003 0.000000 2.681038 1.342818 3.538173 1.411802 1.342716 3.613018 4.389546 2.230031 2.244137 0.000000 4.564292 4.579627 6.790086 6.810187 6.414380 2.519422 1.520364 3.860884 5.801272 5.812581 0.000000 3.680640 5.014265 1.429328 4.970248 2.790304 6.069388 6.742259 4.724926 2.495113 4.131515 8.139247 0.000000 5.014166 3.680705 4.970379 1.429423 2.790187 6.069364 6.741576 4.724978 4.131479 2.495136 8.156662 4.831979 0.000000 4.762657 6.418590 2.433230 6.488796 4.288957 7.171798 7.790348 5.956597 3.782083 5.623094 9.101868 1.519297 6.292038 0.000000 6.418424 4.762699 6.488786 2.433391 4.288754 7.171731 7.776624 5.956630 5.622969 3.782074 9.115874 6.291878 1.519240 7.715696 0.000000 2.532566 3.262172 4.762663 5.562806 4.647616 1.097082 2.166259 2.134145 3.839649 4.323984 2.747982 6.146480 6.803904 7.081189 7.988335 0.000000 3.262801 2.535316 5.563691 4.765509 4.649562 1.096961 2.166093 2.135712 4.325185 3.842207 2.765979 6.804940 6.149321 7.984226 7.089629 1.759834 0.000000 3.686547 3.050818 5.774934 4.997806 4.893838 2.165880 1.096828 2.763693 4.612612 4.155799 2.148412 6.950197 6.299323 8.112648 7.195199 3.074337 2.513343 0.000000 3.038408 3.660323 4.982531 5.741656 4.866242 2.166394 1.096933 2.746239 4.135683 4.582575 2.146703 6.279964 6.915755 7.200070 8.059824 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3.728149 5.094602 1.469411 5.050926 2.838034 6.167491 6.826304 4.824694 2.506494 4.208454 8.257338 0.000000 5.094540 3.728123 5.050880 1.469396 2.837970 6.167504 6.828335 4.824649 4.208414 2.506458 8.261424 4.967932 0.000000 4.780880 6.489803 2.469692 6.588496 4.347397 7.233371 7.835945 6.028708 3.783613 5.707393 9.177107 1.538338 6.465014 0.000000 6.489824 4.780976 6.588441 2.469709 4.347338 7.233190 7.826500 6.028795 5.707365 3.783616 9.172170 6.464975 1.538315 7.937111 0.000000 2.575269 3.316160 4.801580 5.613434 4.753121 1.104979 2.184087 2.138083 3.930785 4.425936 2.804818 6.238674 6.917611 7.127240 8.070536 0.000000 3.316512 2.574605 5.613803 4.800934 4.753006 1.104969 2.184236 2.137996 4.426146 3.930329 2.807513 6.918198 6.237813 8.067333 7.130679 1.799891 0.000000 3.704481 3.067196 5.768253 4.991172 4.935691 2.179975 1.107398 2.760074 4.655215 4.192875 2.185268 6.996499 6.334748 8.131250 7.194598 3.090908 2.518846 0.000000 3.063296 3.702610 4.986644 5.765746 4.931859 2.179983 1.107390 2.757667 4.188566 4.652393 2.185176 6.328975 6.994559 7.206421 8.114149 2.520732 3.090963 1.780416 0.000000 4.757899 5.197370 6.907284 7.495636 6.902316 2.834379 2.198274 4.231951 6.108476 6.439029 1.106480 8.353694 8.873963 9.135639 9.881621 2.618182 3.177455 3.110593 2.547413 0.000000 5.194828 4.763034 7.492897 6.914763 6.904634 2.832748 2.198398 4.232551 6.438166 6.113435 1.106495 8.871821 8.361409 9.884094 9.138377 3.170778 2.619363 2.549125 3.110643 1.787376 0.000000 5.402100 5.404364 7.489151 7.492183 7.196952 3.534602 2.198976 4.727162 6.603051 6.604826 1.105785 8.846340 8.850098 9.729116 9.717404 3.819368 3.820426 2.532743 2.534089 1.788126 1.788061 0.000000 2.441637 4.625676 1.021221 5.562533 3.253383 4.793741 5.415853 3.798887 2.031072 4.330993 6.675451 2.172915 6.026631 2.583822 7.560378 4.592524 5.704276 5.877647 4.815652 6.574023 7.389983 7.289694 0.000000 4.625641 2.441615 5.562519 1.021225 3.253350 4.793815 5.419582 3.798857 4.330982 2.031066 6.682304 6.026664 2.172912 7.560384 2.583976 5.703199 4.591004 4.822675 5.877996 7.395741 6.584350 7.296098 6.360579 0.000000 4.097603 5.141542 2.115004 4.812007 2.820980 6.437337 6.915833 5.049050 2.819954 4.134659 8.402963 1.107524 4.580114 2.188757 6.018947 6.668347 7.184383 6.929812 6.394786 8.622388 9.027968 8.894441 2.890629 5.800529 0.000000 4.084815 5.112400 2.112878 4.771967 2.785826 6.432566 7.275768 5.028551 2.802056 4.100071 8.712458 1.107111 4.535142 2.189320 5.983889 6.528187 7.044788 7.411022 6.923485 8.828154 9.216379 9.386609 2.900933 5.759933 1.771758 0.000000 5.139463 4.095386 4.811467 2.115142 2.820517 6.445919 7.293986 5.046238 4.134195 2.819765 8.729123 4.579502 1.107558 6.018268 2.188775 7.059261 6.533290 6.943356 7.431658 9.232707 8.842247 9.404769 5.798967 2.888814 4.362360 3.934013 0.000000 5.114374 4.087006 4.772443 2.112794 2.786222 6.424287 6.910900 5.031280 4.100501 2.802248 8.401471 4.535756 1.107095 5.984657 2.189185 7.165844 6.658277 6.400702 6.917508 9.019049 8.627571 8.896110 5.761435 2.902740 3.935148 4.267302 1.771756 0.000000 4.887385 6.750634 2.750501 7.040591 4.773148 7.279432 8.019328 6.172460 4.059073 6.085420 9.275460 2.195989 7.014870 1.105911 8.500415 7.023490 8.087974 8.436490 7.430593 9.118704 9.958032 9.904079 2.618548 7.980150 3.113673 2.553014 6.466844 6.678458 0.000000 4.897580 6.772537 2.751879 7.067996 4.793851 7.282939 7.689232 6.188759 4.071223 6.108801 8.980750 2.196602 7.044490 1.106052 8.525565 7.154768 8.210657 8.010875 6.933358 8.916151 9.780821 9.431989 2.606450 8.009663 2.553148 3.114416 6.739531 6.468768 1.794293 0.000000 5.761266 7.274244 3.424657 7.066222 4.977602 8.221600 8.823516 6.949799 4.649943 6.349665 10.201135 2.179827 6.717645 1.103767 8.107139 8.167674 9.018724 9.048371 8.206083 10.199990 10.891555 10.737795 3.668207 8.071501 2.520754 2.522018 6.208206 6.174296 1.785983 1.785655 0.000000 6.752637 4.890031 7.040971 2.750982 4.773550 7.272289 7.665483 6.175445 6.085937 4.059680 8.964804 7.015121 2.196040 8.500754 1.105908 8.202101 7.154350 6.907905 7.973731 9.766291 8.913975 9.406832 7.981402 2.621624 6.467672 6.677921 3.113732 2.552596 9.131449 8.976943 8.713464 0.000000 6.770840 4.895413 7.067683 2.751614 4.793514 7.289766 8.014995 6.186251 6.108426 4.070834 9.274321 7.044297 2.196598 8.525343 1.106065 8.106196 7.034528 7.417776 8.427608 9.964403 9.122216 9.893172 8.008608 2.603945 6.740094 6.467965 2.553521 3.114336 8.976339 9.176917 8.738762 1.794324 0.000000 7.274184 5.761306 7.066068 3.424640 4.977467 8.221409 8.815595 6.949817 6.349552 4.649890 10.197187 6.717494 2.179770 8.107032 1.103771 9.021388 8.170450 8.196969 9.033049 10.889176 10.203371 10.727907 8.071394 3.668316 6.208944 6.173260 2.520271 2.522230 8.713013 8.738912 8.127207 1.786050 1.785538 0.000000 0.5331014 0.3669971 0.2248926 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= 180 180 180 180 181 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 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= 8256 NPrTT= 41413 LenC2= 7352 LenP2D= 23539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.07D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 180 180 180 180 180 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -664.985648405174 -665.082535583262 -0.096887178088 -665.344108787593 -0.261573204331 -665.348788224728 -0.004679437135 -665.352895224864 -0.004107000135 -665.353184350021 -0.000289125157 -665.353207808366 -0.000023458344 -665.353210671607 -0.000002863242 -665.353165651907 0.000045019701 -665.353166183747 -0.000000531840 -665.353166081975 0.000000101772 -665.353166227669 -0.000000145694 -665.353166230725 -0.000000003055 -665.353166230824 -0.000000000100 -665.353166230842 -0.000000000017 -665.353166230863 -0.000000000021 -665.353166231 16 6.630476394012e+02 -3.541706499285e+03 1.216833414238e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 939524096 MDV= 781572930 LenX= 781572930 LenY= 781537145 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.01217733e-01 -1.75097429e-03 -1.94196957e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008890095 -0.018209223 0.000870173 -0.008712829 0.018189886 0.001042846 -0.033120076 0.029423822 0.005370428 -0.033260323 -0.029134590 0.004415367 0.020119859 -0.000138625 -0.002046730 0.004130171 -0.000201229 0.006061702 -0.001041063 -0.000171083 -0.003067399 -0.054325736 0.000424231 0.012349120 0.041473365 -0.057641778 -0.007739586 0.041849991 0.057391317 -0.007036761 -0.004410505 0.000179924 -0.002310965 0.017980738 -0.001490927 -0.002288406 0.017884643 0.001287579 -0.002739153 -0.001331221 -0.005161740 0.000101633 -0.001305094 0.005185478 0.000235271 -0.000745698 -0.006328437 0.000390808 -0.000650318 0.006332038 0.000551530 0.003537350 0.005631855 -0.002683753 0.003752331 -0.005467087 -0.002749766 -0.002880303 -0.005503348 0.003879973 -0.003126924 0.005278777 0.004081135 -0.005493601 0.000043168 -0.005488186 -0.005318872 -0.003548647 0.000772044 -0.005346100 0.003637996 0.000821830 0.002936773 0.006579172 -0.004741385 0.003535552 0.006800765 0.003302575 0.004147741 -0.006523536 0.003693204 0.002375269 -0.006847964 -0.004123473 -0.000278819 -0.003905644 0.006344147 -0.002033647 -0.004276457 -0.005926757 0.005409557 -0.000653505 -0.000811533 -0.002049108 0.003872799 -0.006036261 -0.000233615 0.004328380 0.006252714 0.005420610 0.000616634 -0.000746389 0.057641778 0.014111830 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -665.368764682712 -665.368804281605 -0.000039598892 -665.368801257820 0.000003023785 -665.368808413773 -0.000007155953 -665.368808774995 -0.000000361222 -665.368808789874 -0.000000014879 -665.368808792924 -0.000000003050 -665.368808792988 -0.000000000063 -665.368808793036 -0.000000000048 -665.368808793020 0.000000000015 -665.368808793 10 6.621283474863e+02 -3.514989151322e+03 1.204160244950e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 939524096 MDV= 781572930 LenX= 781572930 LenY= 781537145 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 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 V V V V V V V V V V V V V V V V V V V -14.015866 -14.015865 -13.982080 -13.976944 -13.976935 -9.992061 -9.992056 -9.959551 -9.931935 -9.931932 -9.897040 -9.897037 -9.883517 -9.881600 -9.873745 -0.931276 -0.874240 -0.843993 -0.796105 -0.778421 -0.702998 -0.687823 -0.686097 -0.631484 -0.588722 -0.582390 -0.573198 -0.539458 -0.515948 -0.491351 -0.486429 -0.435393 -0.422634 -0.421277 -0.414855 -0.403585 -0.389889 -0.386811 -0.377698 -0.352091 -0.344038 -0.342531 -0.336745 -0.332845 -0.329724 -0.320460 -0.319644 -0.304960 -0.293238 -0.291425 -0.284866 -0.273012 -0.255615 -0.199812 -0.195197 -0.194849 -0.186713 -0.039741 -0.024148 0.073777 0.084073 0.087674 0.089488 0.091064 0.099656 0.103035 0.117782 0.118746 0.130735 0.130749 0.138441 0.153439 0.158136 0.162924 0.163532 0.167071 0.175805 0.184918 0.188264 0.191352 0.196569 0.199051 0.199398 0.206966 0.207067 0.213781 0.229094 0.237328 0.237689 0.246650 0.266908 0.267503 0.268596 0.271681 0.277750 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31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15972 0.83034 0.88214 0.73709 0.94605 1.07555 0.92124 0.01398 0.22786 0.31660 1.15972 0.83034 0.88215 0.73710 0.94528 1.07614 0.92138 0.01232 0.22917 0.31699 1.15911 0.83119 0.82309 0.70316 0.96862 0.97143 1.18437 0.08974 0.14574 0.45840 1.15911 0.83119 0.82309 0.70314 0.96844 0.97154 1.18445 0.08933 0.14598 0.45853 1.15965 0.83043 0.87706 0.73030 1.11762 0.90083 0.94450 0.28790 -0.08305 0.34082 1.17426 0.81414 0.72685 0.65980 0.85381 0.94570 0.88271 0.08716 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0.26806 0.50950 0.26912 0.50923 0.26307 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 C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.110572 -0.110590 -0.334845 -0.334796 -0.106055 -0.446785 -0.365953 0.056360 0.035624 0.035576 -0.684985 -0.301415 -0.301418 -0.717577 -0.717564 0.210877 0.211054 0.215791 0.215881 0.211436 0.211423 0.217336 0.325883 0.325874 0.228180 0.229950 0.228444 0.229674 0.222543 0.221349 0.227711 0.222512 0.221373 0.227705 0.00000 1.05698174e+00 -1.84922539e-03 -2.37821510e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6866 -0.0047 -0.6045 2.7537 -83.9336 -77.1257 -92.9386 0.0192 -0.2792 0.0848 0.7324 7.5402 -8.2726 0.0192 -0.2792 0.0848 18.6074 0.0440 3.4198 38.0597 0.2486 -0.8090 -1.6260 0.1249 -0.8023 0.1080 -3813.4198 -2388.0847 -219.6830 1.6228 -14.8547 1.6551 2.5124 1.1221 0.3527 -1011.3554 -677.8421 -470.3238 0.2712 -6.3360 0.4128 0 -665.3688088 4.581E-9 2.173E-4 0.5445214,5.6059692,-6.1504906,0.0142616,-0.2076099,0.0630828 C01 [X(C10H19N5)] 1.0569817 -0.0018492 -0.2378215 @ -0.000486744 0.000111468 0.000080438 -0.000485960 -0.000112210 0.000073823 -0.000491509 -0.000177754 0.000022310 -0.000492023 0.000181772 -0.000009458 -0.000314418 -0.000000900 -0.000037157 0.000023266 -0.000003303 0.000651805 -0.000239667 0.000014008 -0.000462357 0.000735075 0.000005424 -0.000310032 0.000308996 0.000555307 0.000029836 0.000316930 -0.000557620 0.000104973 0.000115603 0.000011775 0.000011524 0.000672837 -0.000227122 -0.000121099 0.000675102 0.000224805 -0.000091043 -0.000133318 0.000275355 0.000011668 -0.000133878 -0.000276009 0.000004824 -0.000036030 0.000102308 -0.000078582 -0.000056312 -0.000111431 -0.000080157 0.000000116 -0.000082886 0.000071007 -0.000006402 0.000074096 0.000072056 0.000000146 0.000077611 -0.000044144 0.000007985 -0.000075417 -0.000054869 0.000000932 -0.000010342 0.000120381 0.000164183 -0.000035912 0.000001109 0.000162769 0.000035463 -0.000011419 -0.000080218 -0.000018956 0.000076028 -0.000082642 -0.000033777 -0.000032076 -0.000093430 0.000020829 -0.000045547 -0.000073615 0.000033108 0.000059425 0.000047507 0.000017586 -0.000091713 0.000067468 0.000024973 0.000067258 -0.000104495 -0.000055742 0.000014984 0.000071629 -0.000022205 0.000070884 0.000044041 -0.000020293 -0.000088012 -0.000103922 0.000055990 0.000013332 190.14049999999992 AuxInfo=1/0/N:11,14,15,7,12,13,6,8,9,10,3,4,1,2,5/E:(2,3)(5,6)(9,10)(11,12)(13,14)/CRV:8.3,9.3,10.3,13.2,14.2,15.2/rA:34N2N2NNN2CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s1s3s5;s2s4s5;s7;s3;s4;s12;s13;s6;s6;s7;s7;s11;s11;s11;s3;s4;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000033409 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H19N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 190.14049999999992 0 1 AuxInfo=1/0/N:11,14,15,7,12,13,6,8,9,10,3,4,1,2,5/E:(2,3)(5,6)(9,10)(11,12)(13,14)/CRV:8.3,9.3,10.3,13.2,14.2,15.2/rA:34N2N2NNN2CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s1s3s5;s2s4s5;s7;s3;s4;s12;s13;s6;s6;s7;s7;s11;s11;s11;s3;s4;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7793.inp" -scrdir="/scratch/" chk=000033409-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000033409 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000734 0.000217 0.075767 0.020562 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.371351e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 983.3317489264 188 436 188 57 57 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 0 190.14049999999992 AuxInfo=1/0/N:11,14,15,7,12,13,6,8,9,10,3,4,1,2,5/E:(2,3)(5,6)(9,10)(11,12)(13,14)/CRV:8.3,9.3,10.3,13.2,14.2,15.2/rA:34N2N2NNN2CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s1s3s5;s2s4s5;s7;s3;s4;s12;s13;s6;s6;s7;s7;s11;s11;s11;s3;s4;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.426695 0.000000 2.336861 4.107071 0.000000 4.107052 2.336861 4.700645 0.000000 2.453329 2.453335 2.352082 2.352059 0.000000 2.460429 2.460460 4.797088 4.797116 4.272547 0.000000 3.297002 3.298368 5.477692 5.479178 5.035209 1.554166 0.000000 1.367699 1.367697 3.559197 3.559188 2.763459 1.509475 2.535367 0.000000 1.384208 2.738358 1.369054 3.562012 1.372886 3.706063 4.474790 2.319275 0.000000 2.738340 1.384222 3.562011 1.369053 1.372864 3.706087 4.475759 2.319271 2.300454 0.000000 4.653376 4.656411 6.861296 6.865200 6.536356 2.569624 1.543276 3.908267 5.922253 5.924529 0.000000 3.728150 5.094602 1.469412 5.050927 2.838034 6.167492 6.826304 4.824694 2.506494 4.208455 8.257338 0.000000 5.094540 3.728122 5.050881 1.469396 2.837970 6.167504 6.828335 4.824648 4.208413 2.506457 8.261423 4.967932 0.000000 4.780880 6.489803 2.469692 6.588496 4.347397 7.233371 7.835945 6.028708 3.783614 5.707394 9.177107 1.538338 6.465014 0.000000 6.489823 4.780975 6.588441 2.469708 4.347338 7.233190 7.826500 6.028794 5.707364 3.783615 9.172170 6.464975 1.538315 7.937110 0.000000 2.575269 3.316160 4.801580 5.613434 4.753122 1.104979 2.184086 2.138084 3.930786 4.425937 2.804818 6.238675 6.917611 7.127241 8.070536 0.000000 3.316513 2.574606 5.613803 4.800935 4.753007 1.104969 2.184236 2.137997 4.426147 3.930330 2.807513 6.918199 6.237813 8.067334 7.130679 1.799891 0.000000 3.704481 3.067196 5.768253 4.991173 4.935692 2.179975 1.107397 2.760074 4.655216 4.192875 2.185267 6.996500 6.334748 8.131251 7.194598 3.090908 2.518846 0.000000 3.063296 3.702610 4.986644 5.765747 4.931860 2.179983 1.107390 2.757668 4.188566 4.652393 2.185176 6.328975 6.994559 7.206422 8.114148 2.520732 3.090963 1.780416 0.000000 4.757899 5.197371 6.907284 7.495637 6.902317 2.834379 2.198274 4.231952 6.108476 6.439030 1.106480 8.353695 8.873963 9.135639 9.881621 2.618182 3.177455 3.110592 2.547413 0.000000 5.194827 4.763035 7.492897 6.914763 6.904634 2.832748 2.198398 4.232552 6.438166 6.113435 1.106495 8.871821 8.361409 9.884094 9.138377 3.170778 2.619363 2.549124 3.110643 1.787376 0.000000 5.402099 5.404364 7.489150 7.492183 7.196952 3.534602 2.198976 4.727162 6.603051 6.604827 1.105785 8.846340 8.850097 9.729116 9.717404 3.819367 3.820426 2.532742 2.534088 1.788126 1.788061 0.000000 2.441637 4.625677 1.021221 5.562534 3.253384 4.793742 5.415853 3.798887 2.031073 4.330994 6.675452 2.172915 6.026631 2.583822 7.560378 4.592525 5.704276 5.877648 4.815653 6.574023 7.389984 7.289695 0.000000 4.625641 2.441614 5.562520 1.021225 3.253350 4.793815 5.419582 3.798857 4.330982 2.031066 6.682304 6.026664 2.172911 7.560384 2.583976 5.703199 4.591004 4.822675 5.877996 7.395741 6.584350 7.296097 6.360579 0.000000 4.097603 5.141542 2.115004 4.812007 2.820979 6.437336 6.915833 5.049049 2.819953 4.134659 8.402963 1.107524 4.580114 2.188757 6.018946 6.668347 7.184383 6.929812 6.394786 8.622388 9.027968 8.894441 2.890629 5.800529 0.000000 4.084816 5.112399 2.112878 4.771967 2.785825 6.432566 7.275768 5.028551 2.802056 4.100071 8.712458 1.107111 4.535142 2.189321 5.983889 6.528187 7.044788 7.411023 6.923485 8.828155 9.216379 9.386609 2.900933 5.759933 1.771757 0.000000 5.139463 4.095386 4.811467 2.115142 2.820517 6.445919 7.293985 5.046238 4.134194 2.819764 8.729123 4.579502 1.107559 6.018268 2.188775 7.059261 6.533290 6.943357 7.431658 9.232707 8.842247 9.404769 5.798967 2.888814 4.362359 3.934012 0.000000 5.114374 4.087006 4.772443 2.112794 2.786222 6.424287 6.910900 5.031280 4.100501 2.802248 8.401471 4.535756 1.107096 5.984656 2.189185 7.165844 6.658277 6.400703 6.917508 9.019049 8.627572 8.896110 5.761435 2.902740 3.935147 4.267302 1.771757 0.000000 4.887385 6.750633 2.750500 7.040590 4.773148 7.279432 8.019328 6.172460 4.059072 6.085420 9.275459 2.195988 7.014869 1.105910 8.500414 7.023490 8.087974 8.436490 7.430593 9.118704 9.958032 9.904079 2.618547 7.980150 3.113673 2.553014 6.466843 6.678457 0.000000 4.897581 6.772537 2.751879 7.067997 4.793851 7.282939 7.689233 6.188759 4.071224 6.108802 8.980751 2.196602 7.044490 1.106052 8.525565 7.154768 8.210657 8.010876 6.933358 8.916152 9.780821 9.431989 2.606451 8.009663 2.553148 3.114416 6.739531 6.468768 1.794292 0.000000 5.761266 7.274243 3.424657 7.066222 4.977602 8.221600 8.823516 6.949798 4.649943 6.349664 10.201135 2.179827 6.717645 1.103767 8.107138 8.167674 9.018724 9.048371 8.206083 10.199990 10.891554 10.737794 3.668207 8.071501 2.520754 2.522018 6.208205 6.174296 1.785983 1.785655 0.000000 6.752637 4.890031 7.040971 2.750982 4.773549 7.272289 7.665482 6.175445 6.085937 4.059679 8.964804 7.015121 2.196040 8.500754 1.105909 8.202101 7.154351 6.907906 7.973731 9.766291 8.913975 9.406832 7.981402 2.621624 6.467672 6.677920 3.113733 2.552596 9.131448 8.976943 8.713464 0.000000 6.770841 4.895414 7.067684 2.751614 4.793514 7.289767 8.014996 6.186252 6.108427 4.070834 9.274322 7.044298 2.196598 8.525343 1.106065 8.106196 7.034529 7.417777 8.427609 9.964404 9.122217 9.893173 8.008609 2.603945 6.740095 6.467966 2.553522 3.114337 8.976339 9.176918 8.738762 1.794325 0.000000 7.274184 5.761306 7.066069 3.424640 4.977468 8.221409 8.815595 6.949817 6.349552 4.649890 10.197187 6.717495 2.179771 8.107032 1.103771 9.021389 8.170451 8.196970 9.033049 10.889177 10.203371 10.727907 8.071394 3.668316 6.208944 6.173260 2.520271 2.522230 8.713013 8.738912 8.127207 1.786050 1.785539 0.000000 C10H19N5 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 0 190.14049999999992 AuxInfo=1/0/N:11,14,15,7,12,13,6,8,9,10,3,4,1,2,5/E:(2,3)(5,6)(9,10)(11,12)(13,14)/CRV:8.3,9.3,10.3,13.2,14.2,15.2/rA:34N2N2NNN2CCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s1s3s5;s2s4s5;s7;s3;s4;s12;s13;s6;s6;s7;s7;s11;s11;s11;s3;s4;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5331014 0.3669971 0.2248926 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= 8256 NPrTT= 41413 LenC2= 7352 LenP2D= 23539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.07D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 180 180 180 180 180 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -665.029498570160 -665.113226984865 -0.083728414704 -665.355152601890 -0.241925617026 -665.358737011257 -0.003584409367 -665.367434267273 -0.008697256015 -665.368742870192 -0.001308602919 -665.368800738166 -0.000057867975 -665.368802959477 -0.000002221311 -665.368809113017 -0.000006153540 -665.368809562035 -0.000000449018 -665.368809451888 0.000000110147 -665.368809686292 -0.000000234404 -665.368809688867 -0.000000002575 -665.368809688940 -0.000000000073 -665.368809688995 -0.000000000055 -665.368809688991 0.000000000004 -665.368809689 16 6.621283451007e+02 -3.514989139381e+03 1.204160235665e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327023. IVT= 127222 IEndB= 127222 NGot= 939524096 MDV= 781572614 LenX= 781572614 LenY= 781536829 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= 17766 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161209779. 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= 17766 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= 7.47D-15 1.00D-09 XBig12= 3.07D+02 1.07D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 7.47D-15 1.00D-09 XBig12= 1.29D+02 2.46D+00. 102 vectors produced by pass 2 Test12= 7.47D-15 1.00D-09 XBig12= 2.69D-01 6.59D-02. 102 vectors produced by pass 3 Test12= 7.47D-15 1.00D-09 XBig12= 9.24D-05 1.21D-03. 55 vectors produced by pass 4 Test12= 7.47D-15 1.00D-09 XBig12= 9.87D-09 1.12D-05. 7 vectors produced by pass 5 Test12= 7.47D-15 1.00D-09 XBig12= 1.38D-12 1.18D-07. 1 vectors produced by pass 6 Test12= 7.47D-15 1.00D-09 XBig12= 3.62D-16 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 471 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.162 -0.036 177.758 -5.373 -0.239 95.672 277.477 -0.103 319.230 -15.926 -0.817 154.900 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1686.200S Tue May 2 18:04:00 2017 -14.01587 -14.01586 -13.98208 -13.97694 -13.97694 -9.99206 -9.99206 -9.95955 -9.93194 -9.93193 -9.89704 -9.89704 -9.88352 -9.88160 -9.87374 -0.93128 -0.87424 -0.84399 -0.79611 -0.77842 -0.70300 -0.68782 -0.68610 -0.63148 -0.58872 -0.58239 -0.57320 -0.53946 -0.51595 -0.49135 -0.48643 -0.43539 -0.42263 -0.42128 -0.41486 -0.40358 -0.38989 -0.38681 -0.37770 -0.35209 -0.34404 -0.34253 -0.33674 -0.33285 -0.32972 -0.32046 -0.31964 -0.30496 -0.29324 -0.29143 -0.28487 -0.27301 -0.25561 -0.19981 -0.19520 -0.19485 -0.18671 -0.03974 -0.02415 0.07378 0.08407 0.08767 0.08949 0.09106 0.09966 0.10303 0.11778 0.11875 0.13074 0.13075 0.13844 0.15344 0.15814 0.16292 0.16353 0.16707 0.17580 0.18492 0.18826 0.19135 0.19657 0.19905 0.19940 0.20697 0.20707 0.21378 0.22909 0.23733 0.23769 0.24665 0.26691 0.26750 0.26860 0.27168 0.27775 0.28101 0.28737 0.29064 0.29603 0.30206 0.31023 0.31523 0.32117 0.32434 0.33528 0.33630 0.36635 0.36765 0.38332 0.38349 0.40915 0.41167 0.42054 0.43381 0.44031 0.44736 0.46596 0.47296 0.50501 0.50622 0.51741 0.52162 0.53268 0.56921 0.57999 0.59654 0.62791 0.64755 0.64858 0.68163 0.68681 0.72025 0.72246 0.74023 0.76730 0.79954 0.81101 0.83416 0.85865 0.87196 0.87877 0.88367 0.89387 0.94237 0.95517 0.96978 0.97910 1.00992 1.02759 1.06007 1.06181 1.06387 1.06478 1.07860 1.09060 1.09355 1.09377 1.09712 1.11799 1.13312 1.16865 1.18361 1.19628 1.21145 1.24319 1.27592 1.31007 1.36603 1.40710 1.43421 1.46853 1.51530 1.54525 22.43878 22.47263 22.47410 22.52709 22.53535 22.58659 22.61954 22.62439 22.65904 22.68460 31.48801 31.49903 31.53838 31.56571 31.59414 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 C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.110570 -0.110589 -0.334843 -0.334797 -0.106054 -0.446788 -0.365952 0.056358 0.035615 0.035581 -0.684985 -0.301413 -0.301419 -0.717580 -0.717562 0.210877 0.211055 0.215792 0.215881 0.211436 0.211423 0.217336 0.325883 0.325875 0.228181 0.229950 0.228444 0.229674 0.222544 0.221349 0.227711 0.222511 0.221372 0.227704 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 15 N N N N N C C C C C C C C C C -0.110570 -0.110589 -0.008960 -0.008923 -0.106054 -0.024855 0.065720 0.056358 0.035615 0.035581 -0.044790 0.156718 0.156698 -0.045976 -0.045974 0.00000 -1.05669734e+00 7.06246746e-04 2.39108485e-01 1.85161774e+02 -3.56304308e-02 1.77758396e+02 -5.37315144e+00 -2.39327747e-01 9.56723585e+01 -7.1607 -0.0008 0.0003 0.0005 3.1784 7.9991 23.2938 26.2733 31.4773 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 23.1149 25.9649 31.3697 62.9871 79.0580 80.9301 85.7431 133.2921 149.0170 193.8641 200.6131 238.2509 251.8047 264.7612 283.6617 288.1261 290.7907 306.1674 339.0108 426.1403 509.9488 524.0919 529.1996 580.6754 651.1186 686.5348 716.9763 735.5510 748.5280 795.4247 796.2688 811.4885 871.6365 878.3867 895.1052 906.2925 912.4373 997.1055 1017.3264 1054.2121 1063.9753 1076.0380 1092.8039 1132.6703 1145.4169 1146.1862 1164.8915 1178.8797 1203.3376 1230.8432 1258.1210 1260.1105 1267.4211 1280.4711 1295.1560 1333.2043 1335.4689 1353.7650 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