Gaussian 09 GINC-KIMIK2034 CBGUSER 000247140 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.19529999999992 0 1 AuxInfo=1/0/N:6,7,18,19,14,16,15,17,10,12,11,13,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2/rA:35N2N2CC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s3;s4;s5;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10990.inp" -scrdir="/scratch/" chk=000247140.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000247140 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R35 R36 R37 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 3 4 3 5 6 7 5 8 9 20 21 22 23 24 25 10 12 11 13 14 26 15 27 16 28 17 29 18 30 19 31 18 32 19 33 34 35 1.5183 1.3006 1.5183 1.3006 1.527 1.527 1.5438 1.4666 1.4666 1.0979 1.0973 1.0976 1.0979 1.0973 1.0976 1.4044 1.4046 1.4044 1.4046 1.3967 1.0903 1.3967 1.0903 1.3972 1.091 1.3972 1.091 1.3991 1.089 1.3991 1.089 1.3985 1.0891 1.3985 1.0891 1.0889 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 3 3 1 1 1 2 2 6 1 1 5 2 2 4 3 3 3 20 20 21 3 3 3 23 23 24 4 4 10 5 5 11 8 8 14 9 9 15 8 8 16 9 9 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 1 2 3 3 3 3 3 3 4 4 4 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 5 2 6 7 6 7 7 5 8 8 4 9 9 20 21 22 21 22 22 23 24 25 24 25 25 10 12 12 11 13 13 14 26 26 15 27 27 16 28 28 17 29 29 18 30 30 19 31 31 18 32 32 19 33 33 16 34 34 17 35 35 108.3683 108.3682 104.6578 109.8068 109.6213 109.6213 109.8069 112.9951 109.3016 125.921 124.7757 109.3018 125.9211 124.7754 110.7383 112.0644 110.7747 107.2519 108.4135 107.4298 110.7383 112.0645 110.7749 107.2519 108.4134 107.4294 120.2266 119.7388 120.0279 120.2262 119.7392 120.028 119.7681 120.1084 120.1235 119.7679 120.1082 120.1239 119.8027 119.7828 120.4112 119.8027 119.783 120.411 120.2025 119.7978 119.9997 120.2026 119.7979 119.9995 120.1547 119.8105 120.0338 120.1547 119.8104 120.0339 120.0403 119.9674 119.9919 120.0404 119.9673 119.9919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 4 4 4 3 3 5 5 5 3 3 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 6 6 6 1 1 8 8 1 1 5 5 2 2 4 4 4 4 12 12 4 4 10 10 5 5 13 13 5 5 11 11 8 8 26 26 9 9 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 4 4 3 3 3 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 2 6 7 5 8 1 6 7 4 9 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 2 9 2 9 10 12 10 12 11 13 11 13 14 26 14 26 16 28 16 28 15 27 15 27 17 29 17 29 18 30 18 30 19 31 19 31 18 32 18 32 19 33 19 33 16 34 16 34 17 35 17 35 14 34 14 34 15 35 15 35 0.1683 117.7573 -117.5477 -0.3953 179.1512 0.1697 -117.5461 117.7587 -0.3962 179.1519 -177.3319 -57.619 62.3446 -62.8797 56.8332 176.7968 59.9459 179.6588 -60.3776 -62.8738 56.8392 176.8027 -177.3261 -57.6131 62.3504 59.9516 179.6646 -60.3719 0.5292 -179.0253 -179.0237 1.4218 -133.8593 45.2014 45.6197 -135.3196 -133.854 45.2065 45.6267 -135.3128 179.5437 -0.4376 0.4858 -179.4956 -179.7901 -0.4523 -0.7275 178.6103 179.5434 -0.4378 0.4855 -179.4956 -179.7899 -0.4523 -0.7275 178.6102 0.0396 -179.9027 -179.9791 0.0786 0.0399 -179.9024 -179.979 0.0788 0.4446 -179.9235 -178.889 0.743 0.4447 -179.9234 -178.8888 0.7431 -0.3233 179.8991 179.6189 -0.1588 -0.3234 179.899 179.6187 -0.1588 0.0797 179.8573 -179.5514 0.2261 0.0797 179.8571 -179.5514 0.2261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9772 LenP2D= 32018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 8.36D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00408 0.00408 0.00590 0.00689 0.01208 0.01442 0.01463 0.01785 0.01997 0.02040 0.02058 0.02074 0.02082 0.02083 0.02103 0.02104 0.02104 0.02105 0.02111 0.02112 0.02116 0.02117 0.02119 0.02119 0.02621 0.03475 0.05143 0.05712 0.05717 0.05793 0.05794 0.07817 0.09188 0.14101 0.14749 0.15905 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16014 0.16018 0.16057 0.20103 0.21981 0.21999 0.22000 0.22003 0.22391 0.23462 0.23636 0.24950 0.24978 0.24988 0.25105 0.28173 0.29589 0.29698 0.30246 0.33915 0.33921 0.33947 0.33956 0.33978 0.34004 0.34125 0.34698 0.34727 0.34783 0.34923 0.34923 0.34924 0.34932 0.34938 0.35098 0.35702 0.36152 0.38356 0.41472 0.41532 0.41645 0.41902 0.45123 0.45378 0.45391 0.45764 0.45875 0.45887 0.46134 0.54216 0.60848 0.62308 RFO step: Lambda=-1.63757517D-06. 1 2 3 0.00150400 0.00000132 0.00000000 0.00000083 0.00000061 0.00000061 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 R35 R36 R37 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 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.82939 2.50645 2.82938 2.50644 2.92486 2.92488 2.87829 2.80279 2.80279 2.08323 2.08485 2.08368 2.08323 2.08485 2.08368 2.68570 2.68636 2.68571 2.68635 2.66764 2.06806 2.66766 2.06807 2.66340 2.06857 2.66340 2.06857 2.67153 2.07009 2.67153 2.07009 2.67492 2.07017 2.67492 2.07017 2.07043 2.07043 1.85960 1.85960 1.87733 1.91516 1.90175 1.90177 1.91510 1.95128 1.91394 2.11536 2.25296 1.91395 2.11531 2.25301 1.91271 1.93039 1.91118 1.89707 1.91229 1.90006 1.91272 1.93038 1.91117 1.89706 1.91229 1.90005 2.12652 2.07880 2.07621 2.12661 2.07871 2.07620 2.10046 2.09538 2.08721 2.10045 2.09536 2.08723 2.10433 2.06853 2.11029 2.10435 2.06853 2.11027 2.09989 2.08789 2.09540 2.09989 2.08788 2.09540 2.09694 2.09104 2.09520 2.09693 2.09105 2.09519 2.08841 2.09704 2.09773 2.08841 2.09702 2.09774 0.00846 2.07494 -2.06653 -0.02029 3.07915 0.00843 -2.06665 2.07485 -0.02027 3.07933 -3.12255 -1.03134 1.06260 -1.07126 1.01995 3.11389 1.04853 3.13975 -1.04950 -1.07141 1.01981 3.11373 -3.12265 -1.03143 1.06249 1.04845 3.13967 -1.04959 0.02728 -3.06803 -3.06786 0.12003 -2.50403 0.57502 0.58640 -2.61773 -2.50388 0.57521 0.58675 -2.61735 3.08774 -0.03572 0.00860 -3.11486 -3.09798 0.03442 -0.01711 3.11529 3.08779 -0.03569 0.00861 -3.11486 -3.09804 0.03438 -0.01712 3.11529 0.00558 -3.13197 3.12913 -0.00842 0.00558 -3.13198 3.12914 -0.00842 0.01144 -3.13411 -3.12075 0.01689 0.01144 -3.13410 -3.12076 0.01689 -0.01141 3.13529 3.12613 -0.01036 -0.01142 3.13528 3.12613 -0.01036 0.00293 3.13941 -3.13470 0.00178 0.00294 3.13942 -3.13470 0.00178 0.00005 -0.00018 0.00005 -0.00018 -0.00006 -0.00006 0.00020 0.00012 0.00013 0.00008 0.00009 0.00010 0.00008 0.00009 0.00010 0.00017 0.00024 0.00017 0.00024 0.00022 0.00008 0.00022 0.00008 0.00017 0.00007 0.00017 0.00007 0.00023 0.00008 0.00023 0.00008 0.00029 0.00008 0.00029 0.00008 0.00009 0.00009 -0.00014 -0.00014 0.00016 -0.00005 -0.00008 -0.00008 -0.00005 0.00012 0.00006 -0.00003 -0.00003 0.00006 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00004 -0.00004 0.00002 0.00002 0.00004 -0.00002 -0.00004 0.00002 -0.00006 -0.00006 -0.00005 0.00005 0.00005 0.00006 0.00000 0.00000 0.00001 0.00005 0.00005 0.00006 -0.00006 -0.00006 -0.00005 0.00000 0.00000 0.00001 0.00005 -0.00001 -0.00001 -0.00007 -0.00006 -0.00006 0.00001 0.00001 -0.00006 -0.00006 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00023 0.00036 -0.00023 0.00036 0.00050 0.00050 -0.00056 0.00005 0.00005 0.00003 0.00004 0.00003 0.00003 0.00004 0.00003 0.00018 -0.00001 0.00018 -0.00001 0.00003 0.00008 0.00003 0.00008 0.00014 0.00008 0.00014 0.00008 0.00019 0.00006 0.00019 0.00006 0.00010 0.00006 0.00010 0.00006 0.00007 0.00007 -0.00046 -0.00046 0.00054 -0.00023 -0.00002 -0.00002 -0.00022 -0.00003 0.00017 -0.00004 -0.00008 0.00017 -0.00004 -0.00009 -0.00023 -0.00044 -0.00019 0.00033 0.00022 0.00032 -0.00023 -0.00044 -0.00019 0.00033 0.00022 0.00032 -0.00019 0.00018 0.00001 -0.00019 0.00018 0.00001 0.00001 -0.00006 0.00005 0.00001 -0.00005 0.00004 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00001 -0.00005 0.00006 -0.00001 -0.00005 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00042 0.00023 -0.00061 0.00074 0.00024 0.00021 0.00041 -0.00060 0.00074 -0.00031 -0.00032 -0.00032 0.00021 0.00019 0.00019 -0.00011 -0.00012 -0.00012 0.00021 0.00019 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0.00039 -0.00105 0.00118 0.00042 0.00036 0.00044 -0.00103 0.00115 -0.00031 -0.00030 -0.00020 0.00042 0.00043 0.00053 0.00008 0.00009 0.00018 0.00042 0.00043 0.00053 -0.00031 -0.00029 -0.00020 0.00008 0.00009 0.00019 0.00142 -0.00098 -0.00104 -0.00344 -0.00171 -0.00203 0.00100 0.00068 -0.00166 -0.00198 0.00099 0.00068 -0.00006 -0.00022 0.00025 0.00010 -0.00007 0.00017 -0.00037 -0.00013 -0.00005 -0.00022 0.00026 0.00010 -0.00008 0.00017 -0.00038 -0.00013 0.00003 -0.00006 0.00018 0.00010 0.00002 -0.00006 0.00019 0.00010 0.00021 0.00014 -0.00004 -0.00010 0.00021 0.00015 -0.00004 -0.00011 -0.00020 0.00001 -0.00011 0.00010 -0.00019 0.00001 -0.00011 0.00010 0.00008 -0.00013 0.00015 -0.00006 0.00008 -0.00013 0.00014 -0.00007 2.82939 2.50631 2.82939 2.50630 2.92477 2.92479 2.87889 2.80304 2.80305 2.08342 2.08505 2.08390 2.08342 2.08505 2.08390 2.68599 2.68674 2.68599 2.68673 2.66796 2.06822 2.66798 2.06822 2.66365 2.06874 2.66365 2.06874 2.67190 2.07026 2.67190 2.07026 2.67539 2.07034 2.67539 2.07034 2.07062 2.07062 1.85898 1.85898 1.87818 1.91495 1.90146 1.90148 1.91488 1.95147 1.91412 2.11512 2.25312 1.91413 2.11507 2.25317 1.91256 1.93023 1.91118 1.89723 1.91227 1.90021 1.91258 1.93023 1.91117 1.89723 1.91227 1.90020 2.12658 2.07878 2.07615 2.12667 2.07869 2.07615 2.10051 2.09541 2.08712 2.10051 2.09539 2.08715 2.10440 2.06836 2.11039 2.10442 2.06836 2.11037 2.09987 2.08781 2.09550 2.09988 2.08780 2.09550 2.09689 2.09105 2.09523 2.09689 2.09106 2.09523 2.08839 2.09706 2.09772 2.08839 2.09705 2.09773 0.00891 2.07541 -2.06615 -0.02134 3.08033 0.00885 -2.06630 2.07529 -0.02130 3.08048 -3.12286 -1.03163 1.06240 -1.07084 1.02038 3.11441 1.04861 3.13984 -1.04932 -1.07100 1.02024 3.11426 -3.12296 -1.03173 1.06229 1.04853 3.13976 -1.04940 0.02870 -3.06901 -3.06889 0.11659 -2.50574 0.57299 0.58741 -2.61704 -2.50554 0.57323 0.58774 -2.61667 3.08768 -0.03594 0.00885 -3.11477 -3.09805 0.03459 -0.01748 3.11516 3.08774 -0.03591 0.00887 -3.11477 -3.09811 0.03455 -0.01750 3.11516 0.00561 -3.13203 3.12932 -0.00832 0.00560 -3.13205 3.12933 -0.00832 0.01165 -3.13397 -3.12078 0.01679 0.01165 -3.13395 -3.12080 0.01678 -0.01160 3.13530 3.12602 -0.01026 -0.01161 3.13530 3.12602 -0.01026 0.00300 3.13928 -3.13456 0.00172 0.00301 3.13929 -3.13456 0.00172 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000287 0.000075 0.005514 0.001505 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.597114e-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 R35 R36 R37 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 3 4 3 5 6 7 5 8 9 20 21 22 23 24 25 10 12 11 13 14 26 15 27 16 28 17 29 18 30 19 31 18 32 19 33 34 35 1.4972 1.3264 1.4972 1.3263 1.5478 1.5478 1.5231 1.4832 1.4832 1.1024 1.1033 1.1026 1.1024 1.1033 1.1026 1.4212 1.4216 1.4212 1.4216 1.4117 1.0944 1.4117 1.0944 1.4094 1.0946 1.4094 1.0946 1.4137 1.0954 1.4137 1.0954 1.4155 1.0955 1.4155 1.0955 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 A61 A62 3 3 1 1 1 2 2 6 1 1 5 2 2 4 3 3 3 20 20 21 3 3 3 23 23 24 4 4 10 5 5 11 8 8 14 9 9 15 8 8 16 9 9 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 1 2 3 3 3 3 3 3 4 4 4 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 5 2 6 7 6 7 7 5 8 8 4 9 9 20 21 22 21 22 22 23 24 25 24 25 25 10 12 12 11 13 13 14 26 26 15 27 27 16 28 28 17 29 29 18 30 30 19 31 31 18 32 32 19 33 33 16 34 34 17 35 35 106.5472 106.5474 107.5632 109.7306 108.9624 108.9634 109.7269 111.8 109.6607 121.2011 129.0853 109.661 121.1984 129.0882 109.59 110.6029 109.5025 108.694 109.5661 108.8651 109.591 110.6028 109.5021 108.6938 109.5661 108.8648 121.8405 119.1065 118.9579 121.846 119.1014 118.9577 120.3473 120.0565 119.5882 120.3469 120.0554 119.5896 120.5695 118.5179 120.9104 120.5702 118.5182 120.9095 120.3146 119.6275 120.0575 120.315 119.6269 120.0577 120.1456 119.8079 120.0461 120.1454 119.8085 120.0457 119.657 120.1513 120.1911 119.6568 120.1507 120.1918 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-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|-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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 4 4 4 3 3 5 5 5 3 3 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 6 6 6 1 1 8 8 1 1 5 5 2 2 4 4 4 4 12 12 4 4 10 10 5 5 13 13 5 5 11 11 8 8 26 26 9 9 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 4 4 3 3 3 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 2 6 7 5 8 1 6 7 4 9 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 2 9 2 9 10 12 10 12 11 13 11 13 14 26 14 26 16 28 16 28 15 27 15 27 17 29 17 29 18 30 18 30 19 31 19 31 18 32 18 32 19 33 19 33 16 34 16 34 17 35 17 35 14 34 14 34 15 35 15 0.485 118.8854 -118.4036 -1.1623 176.4222 0.483 -118.4106 118.8802 -1.1611 176.4324 -178.9088 -59.0912 60.8826 -61.3787 58.4389 178.4127 60.0766 179.8942 -60.132 -61.3874 58.4305 178.4036 -178.9148 -59.0968 60.8763 60.0719 179.8899 -60.137 1.5629 -175.7849 -175.7751 6.877 -143.4706 32.9461 33.5985 -149.9848 -143.462 32.9569 33.618 -149.9631 176.9147 -2.0468 0.4928 -178.4686 -177.5014 1.9721 -0.9803 178.4932 176.9174 -2.0447 0.4935 -178.4686 -177.5045 1.9698 -0.9811 178.4932 0.3197 -179.4489 179.286 -0.4826 0.3197 -179.4495 179.2866 -0.4826 0.6553 -179.5714 -178.8055 0.9678 0.6554 -179.5708 -178.8062 0.9676 -0.6536 179.639 179.1139 -0.5935 -0.6543 179.6384 179.114 -0.5933 0.1676 179.8749 -179.6052 0.1021 0.1682 179.8754 -179.6051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.19529999999992 AuxInfo=1/0/N:6,7,18,19,14,16,15,17,10,12,11,13,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2/rA:35N2N2CC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s3;s4;s5;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.403584 0.000000 1.518311 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186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S 1.15991 0.83010 0.89186 0.81298 1.09861 0.94977 0.82092 0.26592 -0.00904 0.23916 1.15991 0.83010 0.89187 0.81298 1.09807 0.95032 0.82092 0.26528 -0.00840 0.23916 1.17453 0.81379 0.75383 0.51998 0.73872 0.86702 0.90440 0.07053 -0.03079 0.10351 1.17445 0.81368 0.77107 0.45438 0.89578 0.91146 0.75607 0.11054 -0.05184 0.24793 1.17445 0.81368 0.77107 0.45439 0.89596 0.91128 0.75607 0.11014 -0.05144 0.24793 1.17421 0.81429 0.72906 0.67869 0.94106 0.90699 0.87739 0.22054 0.20002 0.15699 1.17421 0.81429 0.72906 0.67869 0.94103 0.90702 0.87739 0.22051 0.20005 0.15699 1.17429 0.81378 0.75509 0.42307 0.86575 0.89453 0.87304 0.00995 -0.11818 -0.07393 1.17429 0.81378 0.75509 0.42306 0.86588 0.89438 0.87306 0.00951 -0.11767 -0.07398 1.17436 0.81392 0.75396 0.54573 0.87135 0.88836 0.86636 0.18419 0.07039 0.21417 1.17436 0.81392 0.75396 0.54572 0.87168 0.88801 0.86638 0.18385 0.07074 0.21417 1.17437 0.81395 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-0.0112 -0.2416 11.7775 0.0296 0.1579 52.9756 0.0176 -0.0004 2.0166 0.0010 -2.4995 -2923.0346 -3138.8127 -605.2674 0.0066 58.6274 0.3515 0.4214 192.9139 0.3141 -976.1786 -552.9978 -649.9012 -0.1890 85.8440 0.1560 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 0 232.19529999999992 AuxInfo=1/0/N:6,7,18,19,14,16,15,17,10,12,11,13,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2/rA:35N2N2CC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s3;s4;s5;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.415871 0.000000 1.497250 1.497246 0.000000 1.326354 2.332061 2.265426 0.000000 2.332062 1.326349 2.265421 1.523124 0.000000 2.490388 2.478601 1.547767 3.358092 3.344365 0.000000 2.478597 2.490337 1.547778 3.344306 3.358005 2.563298 0.000000 2.448920 3.766896 3.695934 1.483170 2.714454 4.693904 4.633874 0.000000 3.766922 2.448886 3.695925 2.714490 1.483175 4.633986 4.693735 3.396202 0.000000 3.670530 4.486338 4.737427 2.538447 3.267157 5.893267 5.514992 1.421213 3.415990 0.000000 4.486566 3.670522 4.737535 3.267407 2.538519 5.515213 5.893240 3.416327 1.421214 3.214877 0.000000 2.941858 4.798859 4.384613 2.504362 3.912972 5.087569 5.328426 1.421558 4.691031 2.448885 4.546907 0.000000 4.798724 2.941754 4.384464 3.912869 2.504298 5.328465 5.087142 4.690859 1.421555 4.546366 2.448880 6.039395 0.000000 4.843315 5.886202 6.045736 3.826924 4.662592 7.139035 6.784890 2.457622 4.700692 1.411655 4.227100 2.822846 5.794864 0.000000 5.886410 4.843276 6.045811 4.662817 3.826978 6.785130 7.138910 4.701012 2.457624 4.227064 1.411663 5.795437 2.822835 4.998944 0.000000 4.319178 6.126182 5.773930 3.804293 5.133580 6.489462 6.636494 2.458702 5.690862 2.826702 5.305121 1.409409 7.023458 2.445931 6.373508 0.000000 6.126107 4.319071 5.773805 5.133545 3.804258 6.636585 6.489011 5.690781 2.458708 5.304629 2.826710 7.023578 1.409410 6.372963 2.445928 7.856601 0.000000 5.110556 6.588889 6.486868 4.325252 5.442849 7.398775 7.276944 2.843291 5.699064 2.450710 5.174256 2.448245 6.923793 1.413712 6.028839 1.415508 7.577432 0.000000 6.588961 5.110479 6.486844 5.442949 4.325263 7.277128 7.398467 5.699184 2.843299 5.173972 2.450721 6.924151 2.448241 6.028534 1.413712 7.577713 1.415506 7.187090 0.000000 3.444137 2.730144 2.180605 4.209784 3.858474 1.102399 2.804598 5.623467 4.995601 6.726960 5.996271 6.134911 5.426586 8.031997 7.156665 7.542201 6.690303 8.391830 7.465751 0.000000 2.741935 2.722029 2.194198 3.318259 3.293710 1.103253 3.521910 4.524317 4.416480 5.743603 5.063061 4.835200 5.256457 6.935936 6.300739 6.202716 6.460189 7.135607 6.917456 1.792229 0.000000 2.739326 3.435018 2.179656 3.869100 4.197823 1.102638 2.803797 5.050329 5.572244 6.348378 6.393541 5.185604 6.338022 7.495483 7.714669 6.540899 7.670276 7.584154 8.283002 1.801459 1.794341 0.000000 2.730223 3.444110 2.180627 3.858512 4.209765 2.804579 1.102400 4.995622 5.623381 5.996236 6.727064 5.426664 6.134539 7.156630 8.032008 6.690362 7.541814 7.465756 8.391625 3.157872 3.813366 2.593505 0.000000 2.721953 2.741915 2.194207 3.293565 3.318139 3.521907 1.103254 4.416203 4.524079 5.062699 5.743502 5.256163 4.834670 6.300293 6.935710 6.459801 6.202141 6.916999 7.135177 3.813392 4.364174 3.811426 1.792227 0.000000 3.435012 2.739206 2.179660 4.197729 3.868942 2.803835 1.102638 5.572095 5.050050 6.393209 6.348205 6.338011 5.185057 7.714322 7.495187 7.670197 6.540292 8.282769 7.583673 2.593568 3.811471 3.157720 1.801458 1.794338 0.000000 3.974699 4.214803 4.751916 2.769781 2.994712 6.022892 5.426930 2.185288 2.833616 1.094371 2.799813 3.444225 3.735834 2.171640 3.670873 3.920945 4.419961 3.438466 4.395479 6.720785 5.941258 6.612890 6.069869 4.865974 6.184629 0.000000 4.215168 3.974719 4.752108 2.995102 2.769878 5.427186 6.023027 2.834235 2.185280 2.800169 1.094373 3.736660 3.444216 3.671297 2.171665 4.420783 3.920956 4.396137 3.438488 6.069930 4.866288 6.185054 6.721081 5.941338 6.612874 2.776435 0.000000 2.660385 4.758628 4.076861 2.686766 4.121473 4.505495 5.058013 2.169086 5.114816 3.433899 5.101660 1.094642 6.460273 3.917230 6.419217 2.183973 7.541215 3.446068 7.528292 5.596647 4.241587 4.435256 5.003584 5.192516 6.055308 4.340513 4.296066 0.000000 4.758353 2.660261 4.076608 4.121250 2.686662 5.057957 4.504913 5.114495 2.169085 5.101011 3.433896 6.460089 1.094641 6.418508 3.917219 7.540897 2.183963 7.527752 3.446057 5.003458 5.192732 6.055166 5.596087 4.240902 4.434572 4.295214 4.340504 6.784012 0.000000 5.783995 6.589050 6.893327 4.708068 5.339528 8.059828 7.555263 3.447056 5.140903 2.172948 4.594529 3.918224 6.061564 1.095442 5.099363 3.440169 6.444963 2.179427 6.014936 8.899313 7.873691 8.473464 7.990865 6.968845 8.438604 2.493569 4.198913 5.012512 6.726771 0.000000 6.589342 5.783968 6.893452 5.339824 4.708138 7.555550 8.059778 5.141364 3.447056 4.594682 2.172949 6.062318 3.918214 5.099607 1.095442 6.445754 3.440168 6.015513 2.179431 7.990928 6.969315 8.439039 8.899424 7.873539 8.473231 4.198674 2.493592 6.727634 5.012501 5.119768 0.000000 4.993750 6.967555 6.467458 4.676075 6.058929 7.016831 7.320283 3.448851 6.685949 3.922185 6.272231 2.172910 8.044981 3.439880 7.330794 1.095486 8.890147 2.180958 8.579058 8.102480 6.698130 6.928439 7.241013 7.227309 8.369542 5.016418 5.326767 2.516360 8.549787 4.347524 7.333115 0.000000 6.967406 4.993625 6.467274 6.058835 4.676021 7.320335 7.016263 6.685785 3.448858 6.271652 3.922192 8.045005 2.172916 7.330126 3.439874 8.890030 1.095485 8.578643 2.180953 7.240927 7.227694 8.369546 8.101948 6.697425 6.927709 5.325891 5.016428 8.550024 2.516354 7.332184 4.347521 9.935225 0.000000 6.180049 7.680367 7.573078 5.420789 6.520072 8.465460 8.331556 3.938912 6.697237 3.443192 6.073578 3.441289 7.888849 2.180585 6.791579 2.182629 8.447323 1.095624 7.958012 9.470526 8.182971 8.612716 8.481406 7.943430 9.349079 4.341762 5.289109 4.354041 8.528168 2.512719 6.650421 2.514988 9.435029 0.000000 7.680446 6.179969 7.573052 6.520177 5.420801 8.331756 8.465126 6.697372 3.938919 6.073306 3.443199 7.889237 3.441291 6.791277 2.180579 8.447640 2.182636 7.958033 1.095625 8.481409 7.943923 9.349331 9.470294 8.182503 8.612196 5.288473 4.341781 8.528747 4.354037 6.649822 2.512714 9.435495 2.514993 8.644716 0.000000 0.4008280 0.3554453 0.2065933 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= 218 218 218 218 218 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9714 LenP2D= 31699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.55D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 217 217 217 217 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -765.554557851756 -765.642168215982 -0.087610364226 -765.780442788208 -0.138274572226 -765.133411990509 0.647030797699 -765.767720526202 -0.634308535693 -765.848073075915 -0.080352549713 -765.848208953455 -0.000135877540 -765.848263680392 -0.000054726936 -765.848272046895 -0.000008366504 -765.848287838773 -0.000015791878 -765.848287745437 0.000000093336 -765.848288147522 -0.000000402085 -765.848288262184 -0.000000114661 -765.848288294157 -0.000000031973 -765.848288295249 -0.000000001092 -765.848288295338 -0.000000000089 -765.848288295347 -0.000000000009 -765.848288295 17 7.625354266936e+02 -4.422750807991e+03 1.572557553814e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27863002e-03 7.81338046e-01 -1.53949283e-05 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014209920 -0.023172319 -0.002697702 -0.014132092 -0.023217945 0.002695777 -0.000044134 0.027145696 -0.000001501 -0.022295612 0.006085889 0.001409519 0.022276399 0.006152896 -0.001407225 -0.001321973 -0.004561891 -0.006891068 0.001336805 -0.004558795 0.006893066 -0.000955633 -0.010625730 -0.000530372 0.000988671 -0.010624779 0.000530876 -0.005478214 0.001705318 0.005353638 0.005472364 0.001717526 -0.005355779 0.004001552 -0.005179007 -0.005061120 -0.003990882 -0.005190220 0.005065967 -0.001742809 0.006984910 0.007524036 0.001722685 0.006990579 -0.007524728 0.007197807 -0.000859309 -0.007812045 -0.007197427 -0.000880614 0.007813061 0.005999706 0.009510307 -0.000092350 -0.006027952 0.009491929 0.000090915 -0.003117157 -0.001554680 0.002528714 -0.000251418 0.004736531 -0.002028118 0.003846288 -0.001569295 0.001775155 0.003122330 -0.001544154 -0.002529584 0.000236248 0.004737562 0.002027724 -0.003841190 -0.001582426 -0.001774756 -0.001655853 -0.000089958 0.002147230 0.001656039 -0.000082996 -0.002149062 -0.000765983 -0.002600686 -0.001045160 0.000776232 -0.002598509 0.001044818 -0.000547524 0.003234756 0.002947523 0.000536056 0.003236156 -0.002947349 0.003229926 0.000445310 -0.003159083 -0.003230696 0.000434849 0.003158901 0.002629775 0.003945931 -0.000299962 -0.002642255 0.003937167 0.000300043 0.027145696 0.006841594 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -765.856672884703 -765.856828598990 -0.000155714287 -765.856828760250 -0.000000161261 -765.856482620547 0.000346139704 -765.856481908772 0.000000711775 -765.856483853733 -0.000001944962 -765.856484311238 -0.000000457505 -765.856484324575 -0.000000013337 -765.856484327864 -0.000000003289 -765.856484328320 -0.000000000456 -765.856484328375 -0.000000000055 -765.856484328390 -0.000000000015 -765.856484328 12 7.618762044077e+02 -4.385717069534e+03 1.554433464447e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V -13.998196 -13.998193 -9.961052 -9.953917 -9.953819 -9.925498 -9.925492 -9.914124 -9.914120 -9.913547 -9.913537 -9.912584 -9.912581 -9.911849 -9.911846 -9.910114 -9.910110 -9.891091 -9.891075 -0.910755 -0.802085 -0.786216 -0.773985 -0.727189 -0.685610 -0.685491 -0.680067 -0.679380 -0.625223 -0.601872 -0.569886 -0.557570 -0.547988 -0.532721 -0.502210 -0.494880 -0.474774 -0.457606 -0.430608 -0.420019 -0.411482 -0.403398 -0.396977 -0.396325 -0.384898 -0.383579 -0.378410 -0.377915 -0.346434 -0.341048 -0.338747 -0.335241 -0.324102 -0.319991 -0.311166 -0.309364 -0.306882 -0.302113 -0.294713 -0.269151 -0.240455 -0.234915 -0.231051 -0.224420 -0.220874 -0.208154 -0.097854 -0.065466 -0.047635 -0.036443 -0.027838 0.029242 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -13.99820 -13.99819 -9.96105 -9.95392 -9.95382 -9.92550 -9.92549 -9.91412 -9.91412 -9.91355 -9.91354 -9.91258 -9.91258 -9.91185 -9.91185 -9.91011 -9.91011 -9.89109 -9.89108 -0.91075 -0.80209 -0.78622 -0.77399 -0.72719 -0.68561 -0.68549 -0.68007 -0.67938 -0.62522 -0.60187 -0.56989 -0.55757 -0.54799 -0.53272 -0.50221 -0.49488 -0.47477 -0.45761 -0.43061 -0.42002 -0.41148 -0.40340 -0.39698 -0.39632 -0.38490 -0.38358 -0.37841 -0.37791 -0.34643 -0.34105 -0.33875 -0.33524 -0.32410 -0.31999 -0.31117 -0.30936 -0.30688 -0.30211 -0.29471 -0.26915 -0.24046 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-0.01533 -0.00576 -0.02802 0.07796 -0.03123 0.00601 -0.00053 -0.00353 -0.00138 0.01163 -0.06248 0.06254 -0.03090 0.00127 -0.00397 -0.00894 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S 1.15996 0.83005 0.89446 0.82968 1.08737 0.94302 0.82470 0.25957 -0.00065 0.24565 1.15996 0.83005 0.89446 0.82969 1.08688 0.94350 0.82470 0.25895 -0.00004 0.24566 1.17450 0.81380 0.75063 0.52272 0.75833 0.86765 0.89139 0.08530 -0.02468 0.12577 1.17447 0.81368 0.76844 0.48030 0.89247 0.89926 0.75900 0.06754 -0.05004 0.23771 1.17447 0.81368 0.76844 0.48029 0.89266 0.89908 0.75901 0.06710 -0.04963 0.23771 1.17425 0.81429 0.72930 0.68365 0.93633 0.89939 0.87029 0.21410 0.19420 0.15642 1.17425 0.81429 0.72930 0.68365 0.93627 0.89946 0.87026 0.21404 0.19428 0.15639 1.17434 0.81381 0.75307 0.45779 0.87518 0.88848 0.84494 -0.04219 -0.10396 0.00022 1.17434 0.81381 0.75307 0.45779 0.87523 0.88839 0.84498 -0.04241 -0.10358 0.00010 1.17439 0.81393 0.75241 0.56719 0.89553 0.88011 0.83378 0.17845 0.06901 0.21406 1.17439 0.81393 0.75241 0.56718 0.89572 0.87986 0.83383 0.17810 0.06938 0.21406 1.17440 0.81398 0.75423 0.56229 0.85974 0.91632 0.82947 0.09430 0.16046 0.21241 1.17440 0.81398 0.75423 0.56229 0.85995 0.91605 0.82952 0.09390 0.16087 0.21238 1.17441 0.81414 0.75473 0.52320 0.86917 0.90321 0.83429 0.03432 0.15994 0.16880 1.17441 0.81414 0.75473 0.52320 0.86934 0.90299 0.83434 0.03388 0.16044 0.16872 1.17441 0.81413 0.75421 0.53257 0.88745 0.88570 0.83302 0.17197 0.00475 0.17765 1.17441 0.81413 0.75421 0.53257 0.88763 0.88546 0.83308 0.17157 0.00518 0.17762 1.17443 0.81415 0.75638 0.53743 0.87854 0.90032 0.81906 0.12532 0.11632 0.11767 1.17443 0.81415 0.75638 0.53743 0.87883 0.89998 0.81911 0.12556 0.11615 0.11759 0.50854 0.26399 0.50957 0.25970 0.50861 0.26644 0.50855 0.26399 0.50957 0.25970 0.50861 0.26643 0.51537 0.22178 0.51537 0.22179 0.51259 0.22380 0.51259 0.22380 0.51585 0.25298 0.51585 0.25298 0.51580 0.25458 0.51580 0.25458 0.51578 0.25327 0.51578 0.25327 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 35 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.073795 -0.073807 0.034579 -0.042838 -0.042802 -0.672203 -0.672202 0.338316 0.338283 -0.378849 -0.378865 -0.377580 -0.377570 -0.236209 -0.236183 -0.235862 -0.235860 -0.239620 -0.239619 0.227464 0.230728 0.224954 0.227464 0.230728 0.224958 0.262853 0.262843 0.263617 0.263613 0.231168 0.231165 0.229617 0.229616 0.230949 0.230949 0.00000 -1.14051276e-03 7.06938357e-01 1.14235226e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0029 1.7969 0.0003 1.7969 -107.0194 -99.5512 -108.8896 -0.0130 -6.1330 -0.0106 -1.8660 5.6022 -3.7362 -0.0130 -6.1330 -0.0106 -0.2275 13.0365 0.0416 0.1499 52.4673 0.0154 -0.0003 -2.1327 0.0162 0.4925 -3327.0337 -3016.0840 -560.9006 -0.3811 59.7028 -0.1236 0.5110 247.8837 0.3795 -1031.0160 -653.0931 -631.8104 -0.2619 108.9624 -0.0447 0 -765.8564843 7.523E-9 9.279E-5 -1.3873196,4.1650716,-2.777752,-0.0096604,-4.5597644,-0.0078815 C01 [X(C17H16N2)] -0.0011405 0.7069384 0.0001142 @ 0.000181486 0.000043094 -0.000131500 -0.000182351 0.000042134 0.000129867 0.000000355 0.000170695 0.000000362 0.000131402 -0.000295292 0.000252184 -0.000129141 -0.000295040 -0.000249882 0.000006594 0.000119117 0.000060571 -0.000006665 0.000119364 -0.000061155 -0.000112170 -0.000061008 -0.000034179 0.000111865 -0.000060660 0.000033810 -0.000104883 -0.000030331 0.000031276 0.000104145 -0.000030622 -0.000031989 0.000108456 -0.000054562 -0.000075763 -0.000108538 -0.000055689 0.000075588 -0.000009096 0.000122530 0.000093240 0.000008503 0.000122797 -0.000092575 0.000094271 -0.000102712 -0.000130419 -0.000093708 -0.000103463 0.000130768 0.000072054 0.000159838 0.000017833 -0.000072858 0.000159125 -0.000017701 -0.000060672 -0.000051355 0.000034269 -0.000011174 0.000070319 -0.000061562 0.000072636 -0.000065749 -0.000007303 0.000061270 -0.000051054 -0.000034872 0.000011265 0.000070229 0.000061184 -0.000072059 -0.000066110 0.000006721 -0.000064433 0.000017713 0.000040353 0.000064273 0.000017962 -0.000040079 -0.000014253 -0.000067561 -0.000030194 0.000014645 -0.000067939 0.000030150 -0.000024013 0.000057973 0.000050164 0.000023439 0.000057946 -0.000049760 0.000065114 -0.000006853 -0.000048160 -0.000065170 -0.000007679 0.000048426 0.000060117 0.000061803 -0.000006171 -0.000060707 0.000061039 0.000006497 232.19529999999992 AuxInfo=1/0/N:6,7,18,19,14,16,15,17,10,12,11,13,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2/rA:35N2N2CC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s3;s4;s5;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000247140 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.19529999999992 0 1 AuxInfo=1/0/N:6,7,18,19,14,16,15,17,10,12,11,13,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2/rA:35N2N2CC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s3;s4;s5;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11557.inp" -scrdir="/scratch/" chk=000247140-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 000247140 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000357 0.000105 0.018472 0.008659 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.027560e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1303.5509449150 222 520 222 66 66 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 35 35 35 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 0 232.19529999999992 AuxInfo=1/0/N:6,7,18,19,14,16,15,17,10,12,11,13,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2/rA:35N2N2CC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s3;s4;s5;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.415870 0.000000 1.497250 1.497245 0.000000 1.326354 2.332061 2.265426 0.000000 2.332062 1.326349 2.265421 1.523123 0.000000 2.490388 2.478601 1.547767 3.358091 3.344365 0.000000 2.478597 2.490336 1.547777 3.344306 3.358004 2.563297 0.000000 2.448921 3.766897 3.695935 1.483171 2.714454 4.693904 4.633874 0.000000 3.766922 2.448886 3.695924 2.714490 1.483174 4.633986 4.693734 3.396202 0.000000 3.670530 4.486338 4.737427 2.538447 3.267156 5.893266 5.514992 1.421213 3.415990 0.000000 4.486566 3.670522 4.737534 3.267407 2.538519 5.515213 5.893240 3.416327 1.421214 3.214878 0.000000 2.941858 4.798859 4.384613 2.504362 3.912972 5.087569 5.328426 1.421558 4.691031 2.448885 4.546907 0.000000 4.798724 2.941754 4.384464 3.912869 2.504299 5.328465 5.087141 4.690860 1.421556 4.546366 2.448880 6.039395 0.000000 4.843316 5.886203 6.045736 3.826925 4.662592 7.139035 6.784890 2.457621 4.700692 1.411656 4.227100 2.822845 5.794865 0.000000 5.886411 4.843277 6.045810 4.662817 3.826978 6.785130 7.138910 4.701013 2.457625 4.227065 1.411663 5.795438 2.822835 4.998944 0.000000 4.319179 6.126183 5.773931 3.804294 5.133580 6.489462 6.636494 2.458701 5.690862 2.826702 5.305121 1.409410 7.023459 2.445931 6.373508 0.000000 6.126107 4.319071 5.773805 5.133545 3.804259 6.636585 6.489011 5.690782 2.458709 5.304630 2.826710 7.023578 1.409410 6.372964 2.445927 7.856602 0.000000 5.110556 6.588889 6.486868 4.325252 5.442849 7.398774 7.276944 2.843291 5.699064 2.450709 5.174256 2.448245 6.923792 1.413712 6.028839 1.415508 7.577432 0.000000 6.588961 5.110479 6.486843 5.442949 4.325264 7.277128 7.398467 5.699185 2.843300 5.173972 2.450721 6.924152 2.448241 6.028534 1.413712 7.577713 1.415506 7.187090 0.000000 3.444138 2.730143 2.180605 4.209784 3.858475 1.102401 2.804598 5.623468 4.995600 6.726960 5.996272 6.134912 5.426586 8.031997 7.156665 7.542202 6.690302 8.391830 7.465752 0.000000 2.741935 2.722028 2.194198 3.318259 3.293710 1.103252 3.521909 4.524318 4.416479 5.743603 5.063061 4.835201 5.256457 6.935936 6.300739 6.202717 6.460189 7.135607 6.917456 1.792229 0.000000 2.739326 3.435017 2.179656 3.869099 4.197822 1.102637 2.803796 5.050329 5.572243 6.348378 6.393541 5.185604 6.338022 7.495482 7.714669 6.540899 7.670276 7.584154 8.283002 1.801459 1.794341 0.000000 2.730224 3.444109 2.180627 3.858511 4.209765 2.804579 1.102400 4.995623 5.623380 5.996236 6.727064 5.426665 6.134539 7.156631 8.032008 6.690363 7.541815 7.465757 8.391625 3.157872 3.813366 2.593504 0.000000 2.721953 2.741915 2.194208 3.293565 3.318140 3.521908 1.103254 4.416203 4.524079 5.062698 5.743503 5.256163 4.834670 6.300293 6.935710 6.459801 6.202141 6.916999 7.135177 3.813392 4.364174 3.811426 1.792228 0.000000 3.435012 2.739205 2.179660 4.197729 3.868942 2.803835 1.102638 5.572095 5.050050 6.393209 6.348205 6.338011 5.185057 7.714322 7.495186 7.670198 6.540292 8.282769 7.583673 2.593567 3.811471 3.157720 1.801458 1.794339 0.000000 3.974700 4.214803 4.751916 2.769781 2.994712 6.022892 5.426929 2.185288 2.833616 1.094371 2.799813 3.444225 3.735834 2.171641 3.670873 3.920946 4.419961 3.438466 4.395479 6.720786 5.941258 6.612889 6.069869 4.865974 6.184629 0.000000 4.215168 3.974719 4.752108 2.995102 2.769878 5.427186 6.023026 2.834235 2.185280 2.800169 1.094374 3.736660 3.444216 3.671297 2.171666 4.420783 3.920956 4.396136 3.438489 6.069931 4.866287 6.185054 6.721081 5.941338 6.612874 2.776435 0.000000 2.660385 4.758628 4.076862 2.686765 4.121472 4.505494 5.058012 2.169085 5.114815 3.433898 5.101660 1.094641 6.460273 3.917229 6.419216 2.183973 7.541214 3.446067 7.528291 5.596648 4.241588 4.435256 5.003585 5.192516 6.055308 4.340512 4.296065 0.000000 4.758353 2.660262 4.076608 4.121250 2.686663 5.057958 4.504913 5.114496 2.169085 5.101011 3.433896 6.460089 1.094641 6.418509 3.917218 7.540897 2.183963 7.527752 3.446057 5.003459 5.192732 6.055166 5.596087 4.240902 4.434572 4.295214 4.340504 6.784012 0.000000 5.783995 6.589050 6.893326 4.708068 5.339528 8.059827 7.555262 3.447056 5.140903 2.172948 4.594528 3.918224 6.061564 1.095442 5.099363 3.440169 6.444963 2.179428 6.014936 8.899313 7.873691 8.473464 7.990865 6.968844 8.438604 2.493569 4.198913 5.012511 6.726770 0.000000 6.589342 5.783968 6.893451 5.339824 4.708137 7.555550 8.059777 5.141363 3.447056 4.594682 2.172948 6.062318 3.918214 5.099606 1.095442 6.445754 3.440168 6.015512 2.179431 7.990928 6.969315 8.439039 8.899424 7.873538 8.473230 4.198674 2.493592 6.727633 5.012500 5.119768 0.000000 4.993750 6.967555 6.467458 4.676075 6.058929 7.016830 7.320282 3.448850 6.685949 3.922185 6.272231 2.172910 8.044981 3.439880 7.330795 1.095486 8.890147 2.180959 8.579058 8.102480 6.698130 6.928439 7.241013 7.227309 8.369542 5.016418 5.326767 2.516360 8.549787 4.347524 7.333115 0.000000 6.967405 4.993625 6.467273 6.058834 4.676021 7.320334 7.016262 6.685785 3.448858 6.271652 3.922191 8.045005 2.172916 7.330126 3.439874 8.890030 1.095485 8.578643 2.180953 7.240927 7.227693 8.369545 8.101947 6.697425 6.927708 5.325891 5.016428 8.550023 2.516354 7.332184 4.347521 9.935225 0.000000 6.180050 7.680367 7.573078 5.420789 6.520072 8.465459 8.331555 3.938911 6.697237 3.443192 6.073578 3.441289 7.888849 2.180584 6.791579 2.182629 8.447323 1.095624 7.958013 9.470526 8.182971 8.612716 8.481407 7.943430 9.349078 4.341762 5.289109 4.354040 8.528168 2.512719 6.650421 2.514988 9.435029 0.000000 7.680445 6.179969 7.573051 6.520177 5.420801 8.331755 8.465125 6.697371 3.938919 6.073306 3.443199 7.889237 3.441291 6.791277 2.180578 8.447640 2.182635 7.958033 1.095624 8.481408 7.943922 9.349330 9.470294 8.182503 8.612196 5.288472 4.341781 8.528746 4.354036 6.649822 2.512714 9.435494 2.514993 8.644716 0.000000 C17H16N2 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 0 232.19529999999992 AuxInfo=1/0/N:6,7,18,19,14,16,15,17,10,12,11,13,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2/rA:35N2N2CC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s3;s4;s5;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4008280 0.3554453 0.2065933 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= 10731 NPrTT= 55062 LenC2= 9714 LenP2D= 31699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.55D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 217 217 217 217 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -765.577981063019 -765.650525442230 -0.072544379211 -765.779237667304 -0.128712225074 -765.164482114898 0.614755552406 -765.785465286146 -0.620983171248 -765.856068711001 -0.070603424855 -765.856462299439 -0.000393588438 -765.856547312349 -0.000085012909 -765.856552654625 -0.000005342277 -765.856617754282 -0.000065099656 -765.856617773280 -0.000000018998 -765.856618073719 -0.000000300439 -765.856618329544 -0.000000255825 -765.856618369630 -0.000000040086 -765.856618371226 -0.000000001596 -765.856618371296 -0.000000000069 -765.856618371343 -0.000000000047 -765.856618371343 0.000000000000 -765.856618371 18 7.618754577937e+02 -4.385715707712e+03 1.554432686632e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922897. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 6.05D+02 1.31D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.84D+02 2.65D+00. 105 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 7.89D-01 8.29D-02. 105 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 3.78D-04 1.91D-03. 71 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 4.97D-08 1.83D-05. 11 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 4.00D-12 1.53D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.23D-15 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 505 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.964 -0.005 252.523 20.744 0.002 120.641 395.573 -0.018 502.598 64.475 0.007 216.700 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2876.400S 2018-01-28T21:00:39.000+01:00 -13.99820 -13.99819 -9.96105 -9.95392 -9.95382 -9.92552 -9.92551 -9.91415 -9.91414 -9.91356 -9.91355 -9.91261 -9.91260 -9.91186 -9.91186 -9.91013 -9.91013 -9.89108 -9.89107 -0.91076 -0.80209 -0.78624 -0.77401 -0.72719 -0.68561 -0.68549 -0.68007 -0.67939 -0.62522 -0.60188 -0.56989 -0.55758 -0.54800 -0.53273 -0.50222 -0.49488 -0.47480 -0.45763 -0.43061 -0.42002 -0.41148 -0.40341 -0.39698 -0.39632 -0.38489 -0.38357 -0.37841 -0.37792 -0.34643 -0.34105 -0.33876 -0.33524 -0.32411 -0.31999 -0.31117 -0.30937 -0.30689 -0.30212 -0.29472 -0.26916 -0.24046 -0.23492 -0.23106 -0.22442 -0.22088 -0.20816 -0.09786 -0.06547 -0.04764 -0.03645 -0.02784 0.02924 0.09158 0.09301 0.09483 0.09979 0.10643 0.11886 0.12331 0.12536 0.12901 0.13207 0.13661 0.13983 0.14471 0.14594 0.15563 0.15604 0.16201 0.17602 0.17759 0.18035 0.18888 0.19554 0.20368 0.20511 0.21318 0.21575 0.22066 0.22214 0.22932 0.23913 0.25266 0.26039 0.26959 0.27296 0.27617 0.27825 0.29164 0.29721 0.29929 0.29961 0.31789 0.32724 0.33685 0.33762 0.34134 0.34245 0.35481 0.36065 0.36092 0.36364 0.36761 0.36973 0.38220 0.38383 0.38737 0.39058 0.39231 0.39659 0.40460 0.41447 0.41982 0.42885 0.43585 0.43588 0.44053 0.44249 0.45700 0.46589 0.49562 0.49656 0.50468 0.50590 0.52567 0.53360 0.55554 0.56860 0.57128 0.58363 0.58936 0.61537 0.61705 0.63027 0.63299 0.63637 0.67077 0.67795 0.67822 0.68287 0.68394 0.71822 0.72936 0.73706 0.74325 0.79463 0.82430 0.83416 0.88563 0.90755 0.91581 0.91629 0.93693 0.95321 0.95428 0.96576 0.97377 0.98141 1.00371 1.02960 1.05869 1.05905 1.07574 1.08042 1.10046 1.10769 1.12000 1.12295 1.13855 1.16232 1.18548 1.20972 1.22478 1.25047 1.26061 1.26809 1.28721 1.33151 1.35933 1.49231 1.49493 1.52437 1.53236 22.28007 22.41321 22.50676 22.53057 22.54688 22.55469 22.57259 22.60439 22.63091 22.63631 22.64337 22.67769 22.68333 22.70425 22.70754 22.77415 22.77687 31.55007 31.58304 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 35 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.073811 -0.073821 0.034677 -0.042978 -0.042935 -0.672047 -0.672045 0.338301 0.338269 -0.378770 -0.378783 -0.377649 -0.377643 -0.236251 -0.236228 -0.235850 -0.235849 -0.239567 -0.239566 0.227423 0.230679 0.224916 0.227423 0.230679 0.224920 0.262864 0.262852 0.263670 0.263666 0.231171 0.231169 0.229624 0.229624 0.230932 0.230932 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 16 17 18 19 N N C C C C C C C C C C C C C C C C C -0.073811 -0.073821 0.034677 -0.042978 -0.042935 0.010971 0.010976 0.338301 0.338269 -0.115906 -0.115931 -0.113979 -0.113976 -0.005080 -0.005059 -0.006226 -0.006224 -0.008635 -0.008634 0.00000 5.48540050e-05 -7.07210576e-01 1.07743727e-04 2.22964020e+02 -4.71028695e-03 2.52522980e+02 2.07441076e+01 2.12573445e-03 1.20640606e+02 -9.6347 -0.0003 0.0001 0.0005 2.9260 8.5556 41.7967 47.7243 66.5226 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.7572 47.7196 66.5222 69.0158 99.0793 121.5781 162.0847 192.6150 206.4982 234.2400 248.5414 250.2743 276.8973 358.0944 360.8721 397.0228 403.5554 409.5751 411.1590 496.7270 538.0496 574.1819 579.7709 614.4051 617.1450 636.5416 660.0613 700.5644 701.9478 709.1104 742.6275 771.5070 798.4597 832.1434 845.4271 854.5945 860.1119 932.7733 936.0090 941.4133 952.5932 964.8725 982.0244 984.7627 989.4209 989.8639 999.0310 999.8740 1002.4265 1015.7809 1031.4442 1049.9696 1084.1607 1089.3642 1151.1753 1165.9439 1173.8551 1173.9170 1190.8451 1192.6594 1203.6339 1266.7690 1281.8911 1318.5950 1325.6951 1364.4063 1378.6375 1379.8853 1383.4659 1433.1206 1436.1694 1451.0754 1457.0962 1459.5338 1467.6899 1478.5026 1481.4672 1515.7267 1546.3121 1584.6199 1589.0303 1613.6504 1614.1725 3002.1510 3004.0986 3105.3997 3108.9694 3114.1478 3119.6475 3128.5641 3128.6413 3139.0291 3139.3474 3152.3031 3152.8660 3161.7633 3162.1986 3171.1499 3171.4766 3.6967 4.6394 3.9672 3.7148 3.6882 3.9856 4.2455 1.0584 3.7392 1.4835 1.9548 4.6588 2.9717 4.9629 4.1250 3.5055 2.8702 3.6407 3.3847 3.5812 4.5321 5.6033 4.1517 6.3965 6.5042 4.9152 6.6989 1.7435 2.9804 2.2954 3.1061 1.8830 3.3618 8.8461 3.1975 1.2516 1.2494 1.4306 1.4267 1.4242 6.9151 1.9859 1.4007 1.4248 5.4096 6.0533 1.3257 1.3244 1.3011 4.0944 2.0246 2.2876 1.5903 1.6838 2.2622 4.5147 1.0548 1.0630 1.1144 1.1448 2.8072 4.2447 3.9647 1.3575 1.4334 1.1864 7.3583 6.8000 1.2370 2.2945 2.3208 1.0509 1.0469 2.5381 1.1171 1.0886 2.1888 5.0976 8.9984 6.0180 6.4709 6.0677 6.0628 1.0335 1.0342 1.1010 1.1004 1.1017 1.1011 1.0849 1.0849 1.0885 1.0885 1.0931 1.0929 1.0962 1.0958 1.1010 1.1009 0.0038 0.0062 0.0103 0.0104 0.0213 0.0347 0.0657 0.0231 0.0939 0.0480 0.0711 0.1719 0.1342 0.3750 0.3165 0.3256 0.2754 0.3598 0.3371 0.5206 0.7730 1.0884 0.8222 1.4227 1.4595 1.1734 1.7196 0.5042 0.8652 0.6801 1.0093 0.6604 1.2628 3.6091 1.3465 0.5386 0.5446 0.7334 0.7364 0.7437 3.6971 1.0893 0.7959 0.8141 3.1202 3.4946 0.7796 0.7801 0.7703 2.4891 1.2691 1.4859 1.1014 1.1773 1.7663 3.6160 0.8564 0.8631 0.9311 0.9594 2.3961 4.0132 3.8385 1.3906 1.4842 1.3013 8.2401 7.6286 1.3949 2.7765 2.8204 1.3037 1.3096 3.1855 1.4178 1.4021 2.8304 6.9002 12.6768 8.9034 9.6268 9.3088 9.3073 5.4880 5.4988 6.2554 6.2668 6.2947 6.3138 6.2567 6.2570 6.3193 6.3208 6.3998 6.4010 6.4563 6.4558 6.5235 6.5240 0.0283 0.2588 0.0676 1.7139 0.0431 0.1709 0.4467 0.0001 0.0000 0.3193 0.1115 0.1595 0.6023 0.1119 1.2100 2.2648 0.1952 0.0179 0.2454 0.7509 4.2426 11.0438 42.2579 0.3226 0.4160 0.5009 4.8373 94.2625 17.3884 0.1672 22.6290 74.0146 13.8840 0.2567 16.0796 3.5825 1.1991 4.9636 1.0673 1.5139 23.3706 3.5542 3.3006 0.5391 0.2186 0.9566 0.4192 0.0126 0.0293 12.3684 4.0839 0.0041 11.4546 4.4433 48.2932 9.6418 0.2432 0.0927 5.7653 3.8211 31.3691 46.4978 5.4721 3.7852 1.5048 13.9702 1.0700 1.1137 2.9785 23.8022 0.0481 11.9087 0.1244 37.1908 16.1577 21.0142 5.0961 20.9890 11.2338 0.1633 1.6526 5.0206 0.4939 21.6139 32.5076 12.5942 39.9285 0.7317 30.5075 0.4078 0.0005 8.4632 4.9403 34.3052 17.5175 33.5988 8.0838 13.3160 17.1456 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.03 0.06 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.07 0.13 -0.07 -0.07 0.13 0.07 -0.06 -0.15 0.07 0.06 -0.15 -0.07 0.07 0.11 -0.07 -0.07 0.11 0.07 -0.07 -0.17 0.07 0.07 -0.17 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.03 0.07 0.00 0.05 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