Gaussian 09 GINC-KIMIK2031 CBGUSER 000103443 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 218.15059999999988 0 1 AuxInfo=1/0/N:15,16,11,12,7,8,9,10,13,14,17,2,3,4,5,6,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/CRV:9.3,10.3,11.3,15.2,16.2,17.1/rA:38O1NNNN2N2CCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s7;s3s8;s7;s8;s2s4s5;s3s4s6;s11;s12;s1s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s3;s4;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23785.inp" -scrdir="/scratch/" chk=000103443.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 000103443 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 16 14 14 14 14 14 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 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 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 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 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 R38 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 9 13 30 10 14 31 13 14 32 13 17 14 17 9 11 18 19 10 12 20 21 22 23 24 25 15 26 27 16 28 29 33 34 35 36 37 38 1.2295 1.443 1.3464 1.016 1.4314 1.368 1.0158 1.3746 1.3747 1.0154 1.3089 1.4012 1.3087 1.4013 1.5263 1.5308 1.0978 1.0976 1.5263 1.5308 1.0978 1.0976 1.0963 1.0964 1.0965 1.0964 1.5209 1.0961 1.0962 1.5209 1.096 1.0963 1.0947 1.0944 1.0946 1.0947 1.0944 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 A65 A66 A67 A68 9 9 13 10 10 14 13 13 14 13 14 9 9 9 11 11 18 10 10 10 12 12 20 2 2 2 7 7 22 3 3 3 8 8 24 7 7 7 15 15 26 8 8 8 16 16 28 2 2 4 3 3 4 11 11 11 33 33 34 12 12 12 36 36 37 1 1 5 2 2 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 13 30 30 14 31 31 14 32 32 17 17 11 18 19 18 19 19 12 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 15 26 27 26 27 27 16 28 29 28 29 29 4 5 5 4 6 6 33 34 35 34 35 35 36 37 38 37 38 38 5 6 6 123.0873 117.6415 119.2689 122.3556 118.386 119.2558 121.2983 119.3755 119.3262 116.8563 116.8615 112.6748 109.2215 109.5157 109.3154 109.5083 106.4094 112.6737 109.2489 109.5374 109.2896 109.485 106.4107 110.7749 109.7305 109.6329 109.5309 109.3448 107.7712 110.7725 109.8288 109.9244 109.2118 109.4079 107.6341 111.4116 109.7659 109.8117 109.3978 109.0876 107.2709 111.4153 109.7687 109.8199 109.3931 109.0775 107.2708 114.9214 124.2099 120.8687 114.9307 124.2014 120.8679 110.9814 110.2503 111.0181 108.0886 108.3166 108.0803 110.9782 110.2529 111.0208 108.0928 108.3156 108.0748 118.3706 118.3821 123.2473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 13 13 13 30 30 30 9 9 30 30 14 14 14 31 31 31 10 10 31 31 14 14 32 32 13 13 32 32 17 17 13 13 17 17 14 14 11 11 11 18 18 18 19 19 19 9 9 9 18 18 18 19 19 19 12 12 12 20 20 20 21 21 21 10 10 10 20 20 20 21 21 21 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 14 14 14 14 13 13 13 13 14 14 14 14 13 13 17 17 14 14 17 17 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 7 22 23 7 22 23 4 5 4 5 8 24 25 8 24 25 4 6 4 6 2 5 2 5 3 6 3 6 2 4 1 6 3 4 1 5 2 22 23 2 22 23 2 22 23 15 26 27 15 26 27 15 26 27 3 24 25 3 24 25 3 24 25 16 28 29 16 28 29 16 28 29 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 177.4488 -61.492 56.6859 -3.1086 117.9507 -123.8715 179.9834 0.0102 0.5494 -179.4238 177.4521 56.7285 -61.5162 -3.1309 -123.8545 117.9008 -179.9823 0.0035 0.6055 -179.4086 -179.9647 0.0095 0.0053 179.9795 179.9681 -0.0182 -0.0019 -179.9883 179.9847 0.013 179.9455 -0.0288 -179.982 0.0031 -179.9536 0.0206 -178.0953 60.7275 -57.1617 -56.4064 -177.5836 64.5272 59.7604 -61.4168 -179.306 177.305 -61.3632 56.3329 55.6692 177.0011 -65.3028 -60.5466 60.7853 178.4813 -178.0936 -57.0046 60.5697 -56.419 64.6699 -177.7557 59.7771 -179.1339 -61.5596 177.307 -61.3628 56.3397 55.6555 176.9857 -65.3118 -60.5342 60.796 178.4985 60.1226 179.8532 -60.4029 -61.4235 58.3071 178.0511 -178.4828 -58.7522 60.9917 60.1205 179.856 -60.4034 -61.4283 58.3073 178.0479 -178.4791 -58.7435 60.997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 228 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 8305 LenP2D= 26171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.70D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00314 0.00358 0.00391 0.00418 0.00486 0.00490 0.01007 0.01228 0.01592 0.01638 0.01802 0.02027 0.02104 0.02195 0.02259 0.02372 0.02390 0.02464 0.03561 0.03561 0.03640 0.03641 0.04414 0.04457 0.04812 0.04869 0.04880 0.04882 0.05451 0.05465 0.05571 0.05571 0.05584 0.05585 0.08156 0.08201 0.08324 0.08389 0.08817 0.09334 0.09386 0.12097 0.12101 0.12237 0.12237 0.12687 0.12742 0.15769 0.15991 0.15999 0.16000 0.16000 0.16000 0.16001 0.16006 0.16072 0.20776 0.21688 0.21876 0.21900 0.21909 0.21913 0.21985 0.22425 0.22872 0.24562 0.24990 0.25002 0.25024 0.26455 0.28798 0.29348 0.29525 0.29777 0.30283 0.30478 0.33724 0.33900 0.33927 0.33951 0.33994 0.34060 0.34077 0.34087 0.34103 0.34113 0.34125 0.34136 0.34225 0.34272 0.34282 0.34283 0.34301 0.34308 0.37079 0.39792 0.42945 0.44609 0.44982 0.45001 0.45442 0.46763 0.49348 0.51885 0.56029 0.61278 0.65671 0.89705 RFO step: Lambda=-2.70973183D-07. 1 2 3 0.00238550 0.00000414 0.00000000 0.00000329 0.00000144 0.00000144 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 R38 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 A63 A64 A65 A66 A67 A68 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 D89 D90 2.37329 2.79145 2.60074 1.92761 2.79123 2.60072 1.92763 2.67386 2.67401 1.92962 2.50013 2.71552 2.50012 2.71595 2.90944 2.92114 2.09756 2.09871 2.90951 2.92110 2.09757 2.09870 2.09182 2.08995 2.08998 2.09184 2.91624 2.09427 2.09418 2.91625 2.09428 2.09418 2.09087 2.08797 2.09073 2.09087 2.08797 2.09073 2.11220 2.06577 2.10511 2.11227 2.06574 2.10507 2.04527 2.11892 2.11900 2.08212 2.08199 1.95219 1.91491 1.91741 1.90558 1.90296 1.86884 1.95214 1.91494 1.91739 1.90559 1.90301 1.86883 1.93057 1.90574 1.89923 1.93522 1.93684 1.85430 1.93063 1.89938 1.90579 1.93671 1.93514 1.85423 1.96768 1.90546 1.90521 1.91291 1.91343 1.85576 1.96773 1.90544 1.90520 1.91290 1.91343 1.85575 2.03248 2.10936 2.14134 2.03240 2.10943 2.14135 1.93927 1.94141 1.93955 1.88033 1.88016 1.88039 1.93926 1.94142 1.93956 1.88033 1.88015 1.88039 2.10457 2.10433 2.07429 3.08781 -1.06112 0.95584 -0.06901 2.06524 -2.20097 3.13717 -0.00551 0.01114 -3.13153 3.08946 0.95751 -1.05949 -0.06783 -2.19979 2.06640 3.13712 -0.00555 0.01158 -3.13109 3.13913 -0.00135 -0.00259 3.14011 3.13895 -0.00154 -0.00251 3.14018 -3.13773 0.00271 3.13971 -0.00139 -3.13766 0.00278 3.14075 -0.00133 3.12961 1.01270 -1.04381 -1.03621 3.13007 1.07356 1.01383 -1.10307 3.12360 3.13519 -1.01758 1.00428 1.01243 -3.14033 -1.11848 -1.02389 1.10653 3.12838 3.12972 -1.04355 1.01275 -1.03610 1.07382 3.13012 1.01393 3.12385 -1.10304 3.13531 -1.01744 1.00438 1.01255 -3.14021 -1.11838 -1.02379 1.10665 3.12847 1.04225 3.13704 -1.05109 -1.08397 1.01082 3.10588 -3.11467 -1.01988 1.07518 1.04225 3.13704 -1.05108 -1.08397 1.01082 3.10588 -3.11465 -1.01986 1.07521 0.00000 0.00000 -0.00007 0.00002 0.00005 -0.00005 0.00001 -0.00001 -0.00003 0.00006 -0.00002 0.00001 -0.00002 -0.00005 0.00003 0.00004 0.00001 0.00003 0.00001 0.00005 0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00003 -0.00002 -0.00003 -0.00001 -0.00005 -0.00005 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00002 -0.00001 -0.00002 -0.00005 -0.00004 -0.00005 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00014 0.00015 -0.00002 -0.00003 0.00027 -0.00007 -0.00003 -0.00005 -0.00004 -0.00003 -0.00007 -0.00001 -0.00004 -0.00009 -0.00018 0.00000 -0.00010 -0.00005 -0.00020 0.00001 -0.00011 -0.00005 -0.00002 -0.00005 -0.00005 -0.00003 -0.00012 -0.00003 -0.00004 -0.00012 -0.00004 -0.00004 -0.00004 -0.00006 -0.00005 -0.00004 -0.00006 -0.00005 -0.00002 -0.00001 0.00002 -0.00006 -0.00005 0.00010 0.00020 -0.00009 -0.00011 0.00011 0.00012 -0.00005 0.00004 0.00008 -0.00001 -0.00002 -0.00004 -0.00003 0.00005 0.00009 -0.00004 -0.00004 -0.00003 0.00007 -0.00004 -0.00016 -0.00001 0.00003 0.00011 0.00002 -0.00020 -0.00009 0.00008 0.00005 0.00012 0.00005 -0.00005 -0.00008 0.00006 0.00000 0.00001 0.00005 -0.00006 -0.00008 0.00007 0.00000 0.00002 -0.00005 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0.00006 -0.00014 0.00008 -0.00012 0.00011 -0.00006 0.00008 -0.00008 -0.00001 0.00020 -0.00004 -0.00007 0.00001 0.00018 -0.00015 -0.00012 -0.00052 -0.00071 -0.00085 -0.00045 -0.00065 -0.00078 -0.00051 -0.00071 -0.00084 0.00027 0.00024 0.00027 0.00020 0.00017 0.00020 0.00038 0.00036 0.00039 -0.00049 -0.00085 -0.00059 -0.00043 -0.00079 -0.00053 -0.00049 -0.00085 -0.00059 0.00022 0.00019 0.00023 0.00016 0.00012 0.00017 0.00033 0.00030 0.00034 0.00096 0.00099 0.00094 0.00096 0.00099 0.00093 0.00096 0.00099 0.00094 0.00096 0.00099 0.00093 0.00096 0.00099 0.00093 0.00097 0.00100 0.00094 -0.00016 0.00018 -0.00014 0.00001 0.00044 -0.00018 -0.00001 -0.00005 -0.00008 0.00010 -0.00013 0.00002 -0.00009 -0.00024 -0.00007 0.00017 -0.00006 0.00007 -0.00015 0.00021 -0.00006 0.00006 0.00002 -0.00009 -0.00010 -0.00001 -0.00011 -0.00002 0.00000 -0.00012 -0.00003 0.00000 0.00000 0.00004 0.00000 0.00000 0.00004 0.00000 0.00005 -0.00003 -0.00005 -0.00005 -0.00006 0.00008 0.00017 -0.00004 -0.00013 0.00016 0.00024 -0.00002 0.00008 0.00021 0.00001 -0.00011 -0.00016 0.00001 0.00008 0.00020 -0.00003 -0.00013 -0.00014 0.00007 0.00015 -0.00040 -0.00007 0.00000 0.00026 0.00000 -0.00048 0.00000 0.00011 0.00005 0.00032 0.00012 -0.00006 -0.00010 0.00001 -0.00003 0.00005 0.00010 -0.00005 -0.00009 0.00001 -0.00003 0.00006 0.00008 0.00010 -0.00018 0.00015 0.00006 -0.00021 0.00013 0.00004 0.00007 -0.00008 -0.00006 -0.00011 0.00014 0.00003 0.00007 -0.00008 -0.00006 -0.00011 0.00002 0.00016 -0.00018 -0.00289 -0.00284 -0.00267 -0.00533 -0.00528 -0.00512 -0.00047 -0.00035 0.00203 0.00215 -0.00248 -0.00230 -0.00241 -0.00477 -0.00459 -0.00470 -0.00036 -0.00027 0.00199 0.00207 0.00008 -0.00004 0.00005 -0.00007 0.00002 -0.00007 0.00005 -0.00004 0.00009 0.00022 0.00047 -0.00028 -0.00009 0.00000 -0.00058 0.00017 -0.00124 -0.00142 -0.00170 -0.00119 -0.00138 -0.00166 -0.00123 -0.00141 -0.00169 0.00091 0.00096 0.00093 0.00082 0.00087 0.00085 0.00108 0.00113 0.00110 -0.00119 -0.00172 -0.00123 -0.00116 -0.00170 -0.00120 -0.00117 -0.00171 -0.00121 0.00084 0.00088 0.00087 0.00075 0.00080 0.00079 0.00101 0.00105 0.00104 0.00127 0.00128 0.00121 0.00125 0.00127 0.00120 0.00120 0.00122 0.00115 0.00128 0.00129 0.00121 0.00127 0.00128 0.00120 0.00121 0.00122 0.00114 2.37313 2.79163 2.60060 1.92762 2.79167 2.60054 1.92762 2.67382 2.67393 1.92972 2.50000 2.71554 2.50002 2.71571 2.90938 2.92131 2.09749 2.09877 2.90936 2.92131 2.09751 2.09876 2.09184 2.08986 2.08988 2.09182 2.91613 2.09425 2.09418 2.91612 2.09425 2.09418 2.09087 2.08801 2.09073 2.09087 2.08801 2.09073 2.11225 2.06574 2.10506 2.11222 2.06568 2.10515 2.04543 2.11888 2.11887 2.08229 2.08223 1.95216 1.91499 1.91761 1.90559 1.90285 1.86868 1.95215 1.91502 1.91759 1.90556 1.90288 1.86869 1.93064 1.90588 1.89882 1.93514 1.93684 1.85456 1.93063 1.89890 1.90579 1.93682 1.93520 1.85455 1.96780 1.90541 1.90511 1.91292 1.91340 1.85581 1.96782 1.90540 1.90511 1.91291 1.91340 1.85581 2.03256 2.10946 2.14116 2.03255 2.10949 2.14115 1.93939 1.94145 1.93962 1.88025 1.88010 1.88028 1.93940 1.94145 1.93963 1.88025 1.88010 1.88027 2.10459 2.10448 2.07411 3.08492 -1.06396 0.95317 -0.07434 2.05996 -2.20609 3.13669 -0.00586 0.01317 -3.12939 3.08697 0.95521 -1.06191 -0.07261 -2.20437 2.06170 3.13677 -0.00582 0.01357 -3.12902 3.13921 -0.00140 -0.00253 3.14004 3.13897 -0.00161 -0.00247 3.14014 -3.13764 0.00293 3.14018 -0.00167 -3.13775 0.00279 3.14017 -0.00117 3.12837 1.01128 -1.04551 -1.03740 3.12870 1.07190 1.01260 -1.10448 3.12191 3.13609 -1.01662 1.00521 1.01325 -3.13946 -1.11763 -1.02281 1.10766 3.12949 3.12853 -1.04527 1.01153 -1.03726 1.07212 3.12892 1.01276 3.12214 -1.10425 3.13615 -1.01656 1.00526 1.01330 -3.13941 -1.11759 -1.02278 1.10770 3.12952 1.04352 3.13832 -1.04987 -1.08272 1.01209 3.10708 -3.11347 -1.01866 1.07633 1.04353 3.13833 -1.04986 -1.08270 1.01210 3.10709 -3.11344 -1.01864 1.07635 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000018 0.008063 0.002386 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.067079e-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 R38 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 9 13 30 10 14 31 13 14 32 13 17 14 17 9 11 18 19 10 12 20 21 22 23 24 25 15 26 27 16 28 29 33 34 35 36 37 38 1.2559 1.4772 1.3763 1.02 1.4771 1.3762 1.0201 1.4149 1.415 1.0211 1.323 1.437 1.323 1.4372 1.5396 1.5458 1.11 1.1106 1.5396 1.5458 1.11 1.1106 1.1069 1.106 1.106 1.107 1.5432 1.1082 1.1082 1.5432 1.1082 1.1082 1.1064 1.1049 1.1064 1.1064 1.1049 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A63 A64 A65 A66 A67 A68 9 9 13 10 10 14 13 13 14 13 14 9 9 9 11 11 18 10 10 10 12 12 20 2 2 2 7 7 22 3 3 3 8 8 24 7 7 7 15 15 26 8 8 8 16 16 28 2 2 4 3 3 4 11 11 11 33 33 34 12 12 12 36 36 37 1 1 5 2 2 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 13 30 30 14 31 31 14 32 32 17 17 11 18 19 18 19 19 12 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 15 26 27 26 27 27 16 28 29 28 29 29 4 5 5 4 6 6 33 34 35 34 35 35 36 37 38 37 38 38 5 6 6 121.0202 118.3599 120.6142 121.024 118.3583 120.6115 117.1852 121.4053 121.4095 119.2969 119.2893 111.8521 109.7163 109.8594 109.1817 109.0317 107.0768 111.8492 109.718 109.8586 109.1821 109.0343 107.0759 110.6135 109.1906 108.8176 110.8797 110.9726 106.2438 110.617 108.8265 109.1939 110.9654 110.8755 106.2396 112.7397 109.175 109.1605 109.6016 109.6317 106.3271 112.7424 109.174 109.1598 109.6013 109.6313 106.3265 116.4528 120.8576 122.6896 116.4481 120.8615 122.6904 111.1118 111.2347 111.128 107.7347 107.7254 107.7385 111.1115 111.235 111.1285 107.7347 107.7249 107.7384 120.5827 120.569 118.8483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 13 13 13 30 30 30 9 9 30 30 14 14 14 31 31 31 10 10 31 31 14 14 32 32 13 13 32 32 17 17 13 13 17 17 14 14 11 11 11 18 18 18 19 19 19 9 9 9 18 18 18 19 19 19 12 12 12 20 20 20 21 21 21 10 10 10 20 20 20 21 21 21 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 14 14 14 14 13 13 13 13 14 14 14 14 13 13 17 17 14 14 17 17 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 7 22 23 7 22 23 4 5 4 5 8 24 25 8 24 25 4 6 4 6 2 5 2 5 3 6 3 6 2 4 1 6 3 4 1 5 2 22 23 2 22 23 2 22 23 15 26 27 15 26 27 15 26 27 3 24 25 3 24 25 3 24 25 16 28 29 16 28 29 16 28 29 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 176.9185 -60.7979 54.7658 -3.9538 118.3297 -126.1065 179.7465 -0.3156 0.6384 -179.4237 177.0128 54.861 -60.7045 -3.8866 -126.0384 118.3961 179.744 -0.318 0.6637 -179.3983 179.859 -0.0776 -0.1482 179.9152 179.8488 -0.088 -0.144 179.9192 -179.7784 0.1555 179.8922 -0.0796 -179.7748 0.1593 179.9517 -0.0764 179.3132 58.0237 -59.806 -59.3704 179.3401 61.5104 58.0883 -63.2013 178.9691 179.6329 -58.303 57.5407 58.008 -179.9279 -64.0841 -58.6646 63.3995 179.2432 179.3198 -59.7908 58.0265 -59.364 61.5254 179.3427 58.0939 178.9834 -63.1993 179.64 -58.2952 57.5469 58.0146 -179.9206 -64.0785 -58.6586 63.4062 179.2483 59.7166 179.7391 -60.2228 -62.1067 57.9158 177.9539 -178.4572 -58.4347 61.6035 59.7166 179.7391 -60.2223 -62.1071 57.9155 177.9541 -178.4565 -58.4339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 218.15059999999988 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13.181444 4.749974 12.079248 2.199420 14.583802 7.211963 9.610981 1.104906 15.735803 8.881530 3.813885 3.813147 13.144634 13.146966 4.924620 4.938294 12.236994 12.257191 2.523586 2.527299 14.738393 14.734302 6.062472 10.730487 8.393855 1.786005 0.000000 9.127454 5.223789 9.833698 7.506662 7.030187 9.252164 2.843468 12.227950 4.267840 11.231702 2.199176 13.673396 6.528500 8.828426 1.106365 14.745545 8.452112 2.616324 3.173968 12.216990 12.066455 4.815726 4.476392 11.534819 11.396084 3.108389 2.546767 13.813028 13.942570 5.092687 9.722128 7.397410 1.787077 1.785985 0.000000 9.185895 9.841347 5.216797 7.509154 9.286186 7.065091 12.224419 2.839328 11.249891 4.268851 13.681836 2.199029 8.844642 6.540913 14.735653 1.106443 8.496472 12.069772 12.181284 3.160937 2.614764 11.563780 11.427376 4.822482 4.481581 13.946827 13.849053 2.549409 3.108640 9.717987 5.057428 7.382401 14.741499 15.749338 14.654548 0.000000 9.382408 10.730735 5.987138 8.358462 9.860076 7.474903 13.181445 3.533548 12.079304 4.749956 14.583871 2.199426 9.610943 7.211939 15.735747 1.104905 8.881906 13.143897 13.147662 3.813959 3.813183 12.257963 12.236045 4.938042 4.924494 14.739189 14.733781 2.523586 2.527296 10.730540 6.062457 8.393821 15.749827 16.711131 15.750451 1.786005 0.000000 9.128853 9.834066 5.223862 7.506953 9.252888 7.030966 12.228544 2.843512 11.232282 4.267931 13.674133 2.199184 8.828865 6.528900 14.746207 1.106366 8.453275 12.216862 12.067707 2.616448 3.173966 11.397368 11.534445 4.476373 4.815709 13.814452 13.942761 3.108393 2.546779 9.722432 5.092524 7.397459 14.655718 15.751204 14.783678 1.787072 1.785984 0.000000 1.1528032 0.1250103 0.1134381 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= 197 197 197 197 197 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 8223 LenP2D= 25861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.97D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 199 199 199 199 199 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -779.205883243364 -778.243903007447 0.961980235917 -779.306016773998 -1.062113766551 -779.705864186457 -0.399847412459 -779.718685574925 -0.012821388468 -779.728680660569 -0.009995085645 -779.730231274042 -0.001550613473 -779.730629825478 -0.000398551435 -779.730661650498 -0.000031825020 -779.730666565130 -0.000004914632 -779.730479916530 0.000186648600 -779.730479628073 0.000000288457 -779.730480230038 -0.000000601965 -779.730480373303 -0.000000143265 -779.730480404123 -0.000000030820 -779.730480407032 -0.000000002909 -779.730480407115 -0.000000000083 -779.730480407133 -0.000000000018 -779.730480407130 0.000000000003 -779.730480407 19 7.772152831145e+02 -4.145839905381e+03 1.424231370832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.75448259e-02 -4.62844817e+00 9.87015987e-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 36 37 38 8 7 7 7 7 7 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 1 1 1 1 1 0.000276888 0.052059718 0.000017482 -0.008833457 -0.017272394 -0.000052264 -0.014656895 -0.007056553 0.000542439 0.001802248 -0.038205915 -0.000082697 -0.021025100 -0.006253128 0.000459081 0.022593685 -0.008640824 -0.000458673 0.002193459 0.001136901 -0.000511929 -0.001442977 0.001325081 0.000477656 -0.012332737 0.004709024 0.000221525 0.018921647 0.006450838 -0.000360180 0.003965591 -0.001602462 0.000075389 -0.003860610 -0.001759456 -0.000006913 0.002442461 0.010120305 0.000149044 0.010658038 -0.000013231 -0.000348133 -0.005116470 -0.000164517 0.000248318 0.005151865 -0.000106321 -0.000240166 -0.000805354 0.008762269 -0.000044660 0.000311088 -0.004272453 -0.007250302 -0.000009474 -0.004894954 0.007072254 -0.000384008 -0.004289177 0.007294713 -0.000019643 -0.004878365 -0.007099536 -0.000724007 0.006378425 0.004148566 -0.000040933 0.006311614 -0.003369722 0.000281294 0.006445071 0.003507472 0.001025783 0.006522902 -0.004286851 -0.000506654 0.005262913 0.005458845 0.000274966 0.005945128 -0.004832716 0.000460145 0.005297984 -0.005486645 -0.000369851 0.005904081 0.004793674 -0.000354680 -0.003907178 0.000057056 -0.000023033 -0.003798230 -0.000072381 0.000043865 -0.006070644 -0.000007519 -0.000207415 -0.005453996 0.005114420 -0.007404575 0.000172471 -0.000183967 0.000426018 -0.004463040 -0.005744534 0.000264964 -0.005455932 -0.005124865 0.007428444 0.000230445 0.000183046 -0.000404576 -0.004476400 0.005743674 0.052059718 0.008376514 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -779.746305487122 -779.746683505013 -0.000378017891 -779.746676716192 0.000006788821 -779.746687077786 -0.000010361594 -779.746934803737 -0.000247725950 -779.746933944371 0.000000859366 -779.746935177295 -0.000001232924 -779.746935193428 -0.000000016133 -779.746935228849 -0.000000035421 -779.746935231319 -0.000000002470 -779.746935231368 -0.000000000049 -779.746935231406 -0.000000000038 -779.746935231393 0.000000000013 -779.746935231 13 7.759680502698e+02 -4.110586975161e+03 1.407563244812e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 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 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 -18.701066 -14.065551 -14.038595 -14.038586 -13.973830 -13.973825 -10.023435 -10.023415 -9.990005 -9.935611 -9.935603 -9.909497 -9.909495 -9.902408 -9.902404 -9.890045 -9.890043 -0.959441 -0.912069 -0.896093 -0.845193 -0.816472 -0.791104 -0.729365 -0.727590 -0.673891 -0.662058 -0.609981 -0.598704 -0.581644 -0.568730 -0.549541 -0.538876 -0.526745 -0.511173 -0.479334 -0.460389 -0.441798 -0.437855 -0.432846 -0.417910 -0.416329 -0.392027 -0.383036 -0.381821 -0.378981 -0.347400 -0.347131 -0.344271 -0.329492 -0.323520 -0.320717 -0.307418 -0.306016 -0.305761 -0.302242 -0.301452 -0.292035 -0.290579 -0.242785 -0.230957 -0.203275 -0.197262 -0.189398 -0.174731 -0.031803 -0.024830 0.006562 0.035838 0.060819 0.079235 0.079632 0.084439 0.088384 0.088609 0.092169 0.107607 0.121511 0.123366 0.130213 0.140838 0.143834 0.143944 0.145551 0.154367 0.169656 0.170316 0.170464 0.179408 0.183698 0.184166 0.188196 0.188554 0.193289 0.203964 0.204848 0.222628 0.225100 0.231251 0.231947 0.233677 0.243644 0.261102 0.262031 0.264070 0.269589 0.276139 0.279720 0.281523 0.291272 0.292034 0.294314 0.299790 0.312633 0.317129 0.323622 0.333030 0.334272 0.336550 0.340729 0.354331 0.365167 0.372482 0.381336 0.393443 0.395591 0.399381 0.405058 0.430452 0.444628 0.448498 0.452321 0.473411 0.481260 0.483140 0.484906 0.526126 0.531349 0.540114 0.572368 0.586565 0.601605 0.622920 0.633190 0.645944 0.661401 0.706595 0.716506 0.736756 0.754495 0.765563 0.768840 0.776995 0.804104 0.811342 0.832680 0.845394 0.850985 0.882779 0.904308 0.908539 0.936518 0.949530 0.963481 0.964213 0.982406 0.985476 1.012436 1.015577 1.021736 1.032509 1.063760 1.075604 1.075927 1.087877 1.089725 1.112260 1.112664 1.120235 1.123441 1.136640 1.137240 1.156398 1.182047 1.196078 1.230055 1.259399 1.292187 1.373862 1.386262 1.455426 1.458810 1.473406 1.494010 1.696947 22.384876 22.432506 22.454424 22.499269 22.503361 22.580572 22.581165 22.631452 22.632092 22.654843 22.654872 31.431534 31.490989 31.499894 31.542833 31.549047 41.578950 29.117432 22.044699 22.045954 22.045964 22.045120 22.045174 15.958100 15.958510 15.958808 15.958873 15.958910 15.957802 15.957803 15.958903 15.958908 15.957668 15.957678 1.860963 2.479349 1.904017 1.959184 2.142069 2.081944 1.424625 1.397352 1.498257 1.495295 1.606899 1.792193 1.491446 1.530467 1.434583 1.413211 1.359296 1.503648 1.892975 1.717813 0.943806 0.880782 1.453198 1.091860 1.528091 1.015116 1.073324 1.095367 1.029692 1.179568 1.180533 1.159844 1.267049 2.421812 1.373361 1.346437 1.236442 1.317970 1.208939 1.272930 1.044567 1.055722 1.976154 1.763174 1.750867 2.028666 1.972727 2.444137 2.166863 2.008484 1.282019 1.274512 1.404616 1.306972 1.071639 1.059500 1.447078 2.380088 1.244070 1.043459 1.113777 1.412093 1.268563 1.306762 1.279245 1.269796 1.368378 1.539408 1.453818 0.862088 0.946912 1.874833 1.125366 1.391258 1.187945 1.192976 1.537614 1.669570 1.559365 1.206577 1.592195 1.774977 1.769704 1.615412 1.281886 2.259579 1.078345 1.787460 1.227943 1.497803 1.082700 1.729962 1.571389 1.118004 1.354418 1.296719 1.345391 1.506770 1.536213 1.593019 1.873372 1.655662 1.956313 1.534944 1.216530 1.335155 1.550969 3.013499 2.034071 1.246662 2.811581 2.305074 2.227412 1.285581 3.264771 2.610139 2.623106 2.634410 2.640593 3.243460 1.999893 3.708861 2.109094 2.331188 1.919783 2.053654 2.168942 2.371719 2.130979 2.186495 2.415329 2.297186 2.563751 2.474419 2.500956 2.750291 2.746968 2.621813 2.673115 3.066573 3.098464 2.626547 3.083282 2.774831 2.954127 2.989322 3.067960 3.019667 2.968263 2.936519 2.426084 2.437589 2.845911 2.588913 2.736122 2.572203 2.583242 2.653388 2.640128 2.688927 2.667316 2.542065 2.696296 2.550634 2.591506 2.645708 2.575513 2.629076 2.764716 2.684628 3.428586 3.569237 3.338669 4.039629 3.914470 3.240188 3.517009 5.103559 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0.00400 0.00233 -0.00102 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13253 0.85917 0.97867 0.83946 1.33048 1.04036 1.00244 0.43992 0.21426 0.36893 1.15909 0.83123 0.81817 0.71086 0.95098 0.96330 1.21040 0.12647 0.13767 0.49604 1.15909 0.83123 0.81817 0.71082 0.95100 0.96332 1.21042 0.12638 0.13771 0.49604 1.15907 0.83123 0.81942 0.71939 0.96942 0.96835 1.20207 0.13218 0.19086 0.49285 1.15969 0.83039 0.88087 0.73161 1.07657 0.93917 0.93698 0.23064 -0.02961 0.32628 1.15969 0.83039 0.88089 0.73175 1.07631 0.93932 0.93692 0.23036 -0.02922 0.32627 1.17429 0.81423 0.72230 0.63159 0.86591 0.87498 0.91841 0.07580 0.15048 0.19008 1.17429 0.81423 0.72230 0.63161 0.86589 0.87499 0.91840 0.07575 0.15056 0.19012 1.17432 0.81425 0.73488 0.61882 0.76132 0.89694 0.97167 0.01429 0.08084 0.22609 1.17432 0.81425 0.73488 0.61880 0.76146 0.89684 0.97166 0.01429 0.08084 0.22608 1.17430 0.81430 0.72441 0.60819 0.84484 0.88323 0.92515 0.04557 0.12729 0.19375 1.17430 0.81430 0.72441 0.60818 0.84485 0.88322 0.92515 0.04551 0.12733 0.19374 1.17440 0.81439 0.78387 0.13730 0.83068 0.90203 0.80977 0.05230 0.05344 0.18179 1.17440 0.81439 0.78387 0.13732 0.83070 0.90198 0.80980 0.05222 0.05354 0.18182 1.17426 0.81437 0.72469 0.68632 0.89197 0.89222 0.91707 0.17866 0.18598 0.22324 1.17426 0.81437 0.72468 0.68632 0.89192 0.89227 0.91707 0.17857 0.18606 0.22325 1.17451 0.81430 0.79030 0.26662 0.84269 0.87822 0.76704 0.29148 0.07760 0.19623 0.51264 0.28587 0.51279 0.29172 0.51264 0.28590 0.51279 0.29167 0.51123 0.25121 0.51048 0.24600 0.51049 0.24609 0.51121 0.25117 0.51329 0.28331 0.51320 0.28242 0.51328 0.28330 0.51320 0.28244 0.49767 0.20836 0.49767 0.20836 0.49405 0.21950 0.51077 0.28111 0.51085 0.26625 0.51075 0.28011 0.51076 0.28110 0.51085 0.26625 0.51075 0.28012 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 36 37 38 O N N N N N 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 H H H H H -0.206226 -0.404231 -0.404181 -0.484825 -0.082588 -0.082690 -0.418080 -0.418139 -0.293436 -0.293439 -0.341017 -0.340991 0.260021 0.259971 -0.688765 -0.688772 -0.098982 0.201494 0.195483 0.201454 0.195536 0.237559 0.243520 0.243420 0.237616 0.203404 0.204379 0.203413 0.204362 0.293969 0.293975 0.286447 0.208129 0.222897 0.209146 0.208137 0.222896 0.209136 0.00000 1.56976125e-03 -4.41050305e+00 1.75642694e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0040 -11.2104 0.0045 11.2104 -78.5513 -118.5061 -104.2204 0.0163 -0.1733 0.0010 21.8746 -18.0802 -3.7945 0.0163 -0.1733 0.0010 -0.0150 -37.2841 -0.0806 0.0143 1.6068 -0.0114 -0.0116 20.8132 0.0191 1.0138 -10704.6555 -1404.3586 -156.0410 -1.7137 -19.7556 -2.0002 0.0988 -11.7237 0.0718 -2134.2213 -1913.6265 -216.9121 -0.0315 -5.9562 -0.6846 0 -779.7469352 3.855E-9 3.796E-5 16.26324,-13.4421571,-2.8210829,0.0121541,-0.1288165,0.0007342 C01 [X(C11H21N5O1)] 0.0015698 -4.410503 0.0017564 @ -0.000010136 0.000003606 0.000028011 0.000037861 0.000091292 -0.000135792 -0.000067877 0.000043447 0.000122704 0.000013528 0.000111265 -0.000000015 0.000006139 -0.000041711 0.000038458 -0.000073777 -0.000021881 0.000002530 0.000028104 0.000024791 -0.000045434 -0.000047363 0.000026207 0.000043041 0.000022594 0.000037717 0.000013591 0.000046804 0.000065807 -0.000013410 -0.000030722 0.000008096 0.000009021 0.000040189 0.000011646 -0.000008444 -0.000050737 -0.000067833 -0.000019502 0.000021398 -0.000071828 0.000029545 0.000035345 0.000014752 0.000010501 -0.000039352 0.000014281 -0.000011111 0.000076164 0.000027637 -0.000072113 -0.000001182 -0.000013808 -0.000005462 -0.000007561 -0.000036687 0.000015080 0.000002165 -0.000013966 0.000007261 0.000007531 -0.000033921 -0.000015050 -0.000032364 -0.000025691 0.000030618 0.000025277 -0.000002180 0.000009197 -0.000030755 -0.000003746 -0.000009064 0.000021996 -0.000030584 -0.000027815 0.000001855 -0.000007142 0.000006505 -0.000004204 0.000005160 -0.000010042 -0.000001455 -0.000007102 -0.000006380 0.000004897 0.000005934 0.000010234 0.000006690 -0.000019459 0.000114396 -0.000007125 -0.000011754 -0.000111409 0.000005674 -0.000056389 0.000000222 -0.000013702 -0.000006796 0.000008919 -0.000026832 0.000004067 -0.000007914 -0.000001170 -0.000010448 -0.000008936 0.000014296 -0.000006807 -0.000008947 0.000026592 0.000004862 0.000007740 0.000001217 -0.000010830 0.000009264 218.15059999999988 AuxInfo=1/0/N:15,16,11,12,7,8,9,10,13,14,17,2,3,4,5,6,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/CRV:9.3,10.3,11.3,15.2,16.2,17.1/rA:38O1NNNN2N2CCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s7;s3s8;s7;s8;s2s4s5;s3s4s6;s11;s12;s1s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s3;s4;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000103443 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C11H21N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.15059999999988 0 1 AuxInfo=1/0/N:15,16,11,12,7,8,9,10,13,14,17,2,3,4,5,6,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/CRV:9.3,10.3,11.3,15.2,16.2,17.1/rA:38O1NNNN2N2CCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s7;s3s8;s7;s8;s2s4s5;s3s4s6;s11;s12;s1s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s3;s4;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24320.inp" -scrdir="/scratch/" chk=000103443-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 000103443 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 16 14 14 14 14 14 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 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 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 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 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| 0.000136 0.000038 0.094635 0.028096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.423204e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1147.3087636099 212 492 212 65 65 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 38 38 38 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 0 0 0 218.15059999999988 AuxInfo=1/0/N:15,16,11,12,7,8,9,10,13,14,17,2,3,4,5,6,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/CRV:9.3,10.3,11.3,15.2,16.2,17.1/rA:38O1NNNN2N2CCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s7;s3s8;s7;s8;s2s4s5;s3s4s6;s11;s12;s1s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s3;s4;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.686867 0.000000 4.686930 4.745958 0.000000 4.046968 2.372987 2.372982 0.000000 2.340640 2.347817 4.154054 2.403025 0.000000 2.340681 4.154123 2.347843 2.403094 2.474566 0.000000 6.539181 2.480687 7.207484 4.839005 4.331655 6.529917 0.000000 6.539552 7.207469 2.480674 4.838987 6.529981 4.331848 9.650137 0.000000 5.001295 1.477172 6.100561 3.751717 2.819096 5.120052 1.539611 8.578945 0.000000 5.001522 6.100519 1.477056 3.751654 5.120034 2.819177 8.578880 1.539646 7.382026 0.000000 7.260393 3.857520 8.597051 6.226311 5.283545 7.661156 1.545800 11.064195 2.555694 9.916911 0.000000 7.260697 8.596987 3.857423 6.226233 7.661154 5.283616 11.064123 1.545778 9.916909 2.555663 12.438072 0.000000 3.523045 1.376254 3.654706 1.414948 1.323014 2.779819 3.782379 6.132825 2.484240 4.899081 5.030511 7.439481 0.000000 3.523046 3.654775 1.376241 1.415025 2.779769 1.323005 6.132853 3.782417 4.899153 2.484173 7.439564 5.030443 2.415335 0.000000 8.780514 5.052594 9.772043 7.407579 6.736855 9.047835 2.572002 12.202450 3.938084 11.150254 1.543210 13.629457 6.335414 8.703065 0.000000 8.780916 9.772070 5.052602 7.407598 9.047928 6.737022 12.202505 2.572026 11.150365 3.938101 13.629584 1.543211 8.703072 6.335456 14.744471 0.000000 1.255890 3.659457 3.659619 2.791079 1.436989 1.437216 5.766419 5.766832 4.255915 4.256226 6.699185 6.699537 2.382417 2.382516 8.166634 8.167074 0.000000 6.956076 2.730627 7.229293 4.921205 4.720711 6.755346 1.109978 9.623889 2.180716 8.626672 2.179233 11.062190 4.030153 6.248129 2.798008 12.147456 6.114040 0.000000 7.027807 2.722965 7.244608 4.930256 4.770543 6.802073 1.110588 9.624856 2.183011 8.653880 2.177737 11.076937 4.052720 6.274313 2.801096 12.141290 6.172481 1.785903 0.000000 6.957606 7.229638 2.730629 4.921497 6.756145 4.721672 9.624475 1.109984 8.627239 2.180771 11.062913 2.179224 6.248595 4.030649 12.148110 2.798103 6.115310 9.652152 9.472517 0.000000 7.027085 7.244239 2.723024 4.929962 6.801445 4.770053 9.624323 1.110587 8.653485 2.183032 11.076410 2.177751 6.273813 4.052392 12.140571 2.801123 6.172069 9.471402 9.622957 1.785896 0.000000 4.773763 2.117156 6.355487 4.101195 2.815656 5.163685 2.193298 8.806338 1.106946 7.556914 2.802516 10.088492 2.790115 5.105499 4.247155 11.361013 4.174902 3.106831 2.555238 8.797338 9.014068 0.000000 4.670789 2.111654 6.320315 4.072567 2.727775 5.092463 2.193725 8.786829 1.105953 7.509828 2.817589 10.055317 2.744065 5.058152 4.253962 11.348791 4.085080 2.542556 3.108580 8.969609 8.833590 1.770129 0.000000 4.672760 6.320938 2.111680 4.073095 5.093583 2.729198 8.787609 2.193679 7.510608 1.105971 10.056233 2.817328 5.058915 2.744773 11.349651 4.253796 4.086783 8.969866 8.834826 2.542614 3.108553 7.523657 7.666420 0.000000 4.772433 6.355108 2.117102 4.100833 5.162817 2.814565 8.805704 2.193281 7.556422 1.106952 10.087859 2.802438 5.104913 2.789486 11.360215 4.247056 4.174069 8.796200 9.013909 3.106845 2.555186 7.787921 7.522361 1.770101 0.000000 7.117927 4.142462 8.784596 6.445389 5.289039 7.698995 2.177857 11.246935 2.780372 10.054618 1.108242 12.582420 5.191379 7.582628 2.181101 13.808462 6.657859 3.092389 2.524993 11.199546 11.365518 2.569055 3.141200 10.073092 10.271354 0.000000 7.039947 4.145314 8.769839 6.436319 5.238407 7.653177 2.177633 11.244224 2.774054 10.028488 1.108192 12.567071 5.170284 7.557941 2.181450 13.812151 6.597790 2.531341 3.091345 11.349478 11.237147 3.108732 2.579208 10.187367 10.078706 1.773923 0.000000 7.116969 8.784168 4.142303 6.445011 7.698253 5.288310 11.246296 2.177826 10.054108 2.780243 12.581775 1.108243 7.582063 5.190879 13.807647 2.181098 6.657301 11.198273 11.365490 3.092374 2.525044 10.271457 10.071647 3.140783 2.568856 12.764943 12.614411 0.000000 7.041342 8.770045 4.145163 6.436434 7.653781 5.239092 11.244579 2.177605 10.028860 2.774040 12.567571 1.108193 7.558235 5.170494 13.812574 2.181447 6.598901 11.349180 11.238081 2.531282 3.091347 10.079727 10.186853 2.578928 3.108742 12.615570 12.710936 1.773918 0.000000 5.578611 1.020047 4.827734 2.555815 3.268259 4.721431 2.563236 7.199802 2.157314 6.267965 4.090516 8.665019 2.089115 3.961917 5.035721 9.722020 4.470419 2.581761 2.523581 7.136543 7.137424 2.863137 2.895551 6.591290 6.612268 4.496580 4.529489 8.919827 8.918104 0.000000 5.578620 4.827631 1.020056 2.555714 4.721280 3.268263 7.199769 2.563155 6.267941 2.157198 8.665026 4.090416 3.961744 2.089083 9.721936 5.035727 4.470497 7.136299 7.137609 2.581274 2.523953 6.612421 6.590768 2.895254 2.863414 8.920059 8.917968 4.496688 4.529116 4.691600 0.000000 5.068081 2.585384 2.585427 1.021113 3.320267 3.320355 4.869251 4.869191 4.060841 4.060775 6.357878 6.357780 2.133193 2.133305 7.378271 7.378263 3.812192 4.826447 4.811810 4.826389 4.811750 4.526441 4.521136 4.521326 4.526415 6.664546 6.674433 6.664401 6.674309 2.345839 2.345780 0.000000 9.186341 5.216736 9.841552 7.509293 7.065386 9.286593 2.839292 12.224749 4.268842 11.250110 2.199030 13.682164 6.541087 8.844951 1.106442 14.736162 8.496634 3.160804 2.614720 12.070810 12.180940 4.481731 4.822629 11.428579 11.563324 2.549413 3.108643 13.946477 13.849927 5.057161 9.718027 7.382371 0.000000 9.382081 5.987177 10.730747 8.358486 7.474818 9.860041 3.533534 13.181444 4.749973 12.079248 2.199420 14.583802 7.211963 9.610981 1.104905 15.735803 8.881529 3.813885 3.813147 13.144633 13.146966 4.924620 4.938293 12.236993 12.257191 2.523586 2.527299 14.738393 14.734302 6.062471 10.730487 8.393855 1.786004 0.000000 9.127455 5.223789 9.833698 7.506662 7.030188 9.252164 2.843468 12.227950 4.267840 11.231702 2.199177 13.673396 6.528501 8.828427 1.106365 14.745545 8.452112 2.616325 3.173968 12.216990 12.066455 4.815726 4.476392 11.534819 11.396084 3.108389 2.546768 13.813029 13.942571 5.092687 9.722128 7.397410 1.787077 1.785984 0.000000 9.185894 9.841347 5.216797 7.509154 9.286185 7.065091 12.224418 2.839327 11.249891 4.268851 13.681836 2.199028 8.844642 6.540913 14.735653 1.106443 8.496472 12.069772 12.181283 3.160938 2.614763 11.563779 11.427376 4.822481 4.481580 13.946827 13.849053 2.549408 3.108640 9.717987 5.057428 7.382400 14.741498 15.749337 14.654548 0.000000 9.382408 10.730736 5.987138 8.358462 9.860076 7.474903 13.181445 3.533548 12.079305 4.749956 14.583871 2.199426 9.610944 7.211939 15.735747 1.104906 8.881906 13.143897 13.147661 3.813960 3.813184 12.257963 12.236045 4.938042 4.924494 14.739189 14.733782 2.523586 2.527296 10.730541 6.062457 8.393821 15.749827 16.711131 15.750451 1.786005 0.000000 9.128852 9.834067 5.223862 7.506954 9.252888 7.030966 12.228544 2.843512 11.232283 4.267931 13.674133 2.199185 8.828866 6.528900 14.746207 1.106365 8.453275 12.216862 12.067707 2.616448 3.173967 11.397368 11.534446 4.476373 4.815709 13.814453 13.942762 3.108392 2.546779 9.722432 5.092524 7.397459 14.655718 15.751204 14.783679 1.787073 1.785984 0.000000 C11H21N5O 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 0 0 0 218.15059999999988 AuxInfo=1/0/N:15,16,11,12,7,8,9,10,13,14,17,2,3,4,5,6,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/CRV:9.3,10.3,11.3,15.2,16.2,17.1/rA:38O1NNNN2N2CCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s7;s3s8;s7;s8;s2s4s5;s3s4s6;s11;s12;s1s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s3;s4;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1528033 0.1250103 0.1134381 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= 10440 NPrTT= 52423 LenC2= 8223 LenP2D= 25861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.97D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 199 199 199 199 199 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -779.248360531456 -778.215653672624 1.032706858832 -779.283829745908 -1.068176073284 -779.711508962844 -0.427679216936 -779.724166478858 -0.012657516014 -779.743564036937 -0.019397558078 -779.746099479829 -0.002535442893 -779.746646064838 -0.000546585009 -779.746679098319 -0.000033033481 -779.746684413434 -0.000005315115 -779.746934519714 -0.000250106281 -779.746934268498 0.000000251216 -779.746934733246 -0.000000464748 -779.746934836954 -0.000000103707 -779.746934859071 -0.000000022117 -779.746934860354 -0.000000001284 -779.746934860388 -0.000000000033 -779.746934860400 -0.000000000012 -779.746934860 18 7.759680474438e+02 -4.110587023788e+03 1.407563277874e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882381. IVT= 156358 IEndB= 156358 NGot= 939524096 MDV= 684473408 LenX= 684473408 LenY= 684428023 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= 22578 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737283. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 9.56D-15 1.00D-09 XBig12= 3.41D+02 1.25D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.56D-15 1.00D-09 XBig12= 1.96D+02 3.07D+00. 114 vectors produced by pass 2 Test12= 9.56D-15 1.00D-09 XBig12= 1.91D+00 1.54D-01. 113 vectors produced by pass 3 Test12= 9.56D-15 1.00D-09 XBig12= 5.42D-04 2.30D-03. 60 vectors produced by pass 4 Test12= 9.56D-15 1.00D-09 XBig12= 5.45D-08 2.39D-05. 10 vectors produced by pass 5 Test12= 9.56D-15 1.00D-09 XBig12= 3.16D-12 2.60D-07. 1 vectors produced by pass 6 Test12= 9.56D-15 1.00D-09 XBig12= 6.04D-16 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 526 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.452 -0.001 169.583 -0.753 0.018 102.296 283.705 -0.003 369.641 -1.768 0.082 169.404 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1918.600S 2017-07-29T20:47:45.000+02:00 -18.70107 -14.06555 -14.03859 -14.03859 -13.97383 -13.97382 -10.02343 -10.02341 -9.99000 -9.93561 -9.93560 -9.90950 -9.90950 -9.90241 -9.90240 -9.89004 -9.89004 -0.95944 -0.91207 -0.89609 -0.84519 -0.81647 -0.79110 -0.72937 -0.72759 -0.67389 -0.66206 -0.60998 -0.59870 -0.58164 -0.56873 -0.54954 -0.53888 -0.52674 -0.51117 -0.47933 -0.46039 -0.44180 -0.43785 -0.43285 -0.41791 -0.41633 -0.39203 -0.38304 -0.38182 -0.37898 -0.34740 -0.34713 -0.34427 -0.32949 -0.32352 -0.32072 -0.30742 -0.30602 -0.30576 -0.30224 -0.30145 -0.29204 -0.29058 -0.24278 -0.23096 -0.20327 -0.19726 -0.18940 -0.17473 -0.03180 -0.02483 0.00656 0.03584 0.06082 0.07924 0.07963 0.08444 0.08838 0.08861 0.09217 0.10761 0.12151 0.12337 0.13021 0.14084 0.14383 0.14394 0.14555 0.15437 0.16966 0.17032 0.17046 0.17941 0.18370 0.18417 0.18820 0.18855 0.19329 0.20396 0.20485 0.22263 0.22510 0.23125 0.23195 0.23368 0.24364 0.26110 0.26203 0.26407 0.26959 0.27614 0.27972 0.28152 0.29127 0.29203 0.29431 0.29979 0.31263 0.31713 0.32362 0.33303 0.33427 0.33655 0.34073 0.35433 0.36517 0.37248 0.38134 0.39344 0.39559 0.39938 0.40506 0.43045 0.44463 0.44850 0.45232 0.47341 0.48126 0.48314 0.48491 0.52613 0.53135 0.54011 0.57237 0.58657 0.60161 0.62292 0.63319 0.64594 0.66140 0.70660 0.71651 0.73676 0.75449 0.76556 0.76884 0.77700 0.80410 0.81134 0.83268 0.84539 0.85099 0.88278 0.90431 0.90854 0.93652 0.94953 0.96348 0.96421 0.98241 0.98548 1.01244 1.01558 1.02174 1.03251 1.06376 1.07560 1.07593 1.08788 1.08973 1.11226 1.11266 1.12024 1.12344 1.13664 1.13724 1.15640 1.18205 1.19608 1.23005 1.25940 1.29219 1.37386 1.38626 1.45543 1.45881 1.47341 1.49401 1.69695 22.38488 22.43251 22.45442 22.49927 22.50336 22.58057 22.58116 22.63145 22.63209 22.65484 22.65487 31.43153 31.49099 31.49989 31.54283 31.54905 41.57895 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 36 37 38 O N N N N N 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 H H H H H -0.206227 -0.404232 -0.404181 -0.484826 -0.082589 -0.082691 -0.418081 -0.418139 -0.293436 -0.293438 -0.341020 -0.340994 0.260023 0.259973 -0.688764 -0.688770 -0.098981 0.201494 0.195483 0.201454 0.195536 0.237560 0.243520 0.243420 0.237616 0.203404 0.204379 0.203413 0.204362 0.293969 0.293975 0.286447 0.208129 0.222897 0.209145 0.208137 0.222896 0.209136 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 O N N N N N C C C C C C C C C C C -0.206227 -0.110263 -0.110206 -0.198378 -0.082589 -0.082691 -0.021104 -0.021149 0.187643 0.187598 0.066763 0.066782 0.260023 0.259973 -0.048593 -0.048601 -0.098981 0.00000 1.99573255e-04 -4.41050685e+00 -1.22124391e-03 2.29451863e+02 -8.84635763e-04 1.69582888e+02 -7.52710035e-01 1.75558636e-02 1.02296229e+02 -53.5052 -20.3840 -7.4674 -0.0011 0.0003 0.0012 2.4039 11.8785 22.3450 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -53.3698 -20.3816 22.3101 40.6902 56.5328 67.3260 77.5323 94.3963 96.6843 125.4580 158.6540 172.5910 175.3657 190.3148 199.1248 205.8526 230.6229 237.2619 244.5475 266.5103 307.0294 369.4035 375.6708 464.4403 468.9368 509.8816 546.8191 548.4501 658.0059 670.8603 691.0083 696.9206 733.2467 733.3603 759.0948 789.3778 789.6522 868.8904 893.2238 905.5227 934.1640 936.0413 937.4177 1006.2940 1025.5052 1055.8631 1074.3810 1080.0143 1081.2886 1092.5297 1131.4957 1137.8987 1156.3791 1156.4939 1190.1393 1212.2598 1222.9262 1222.9451 1259.6195 1272.5602 1272.6390 1275.6810 1290.4312 1290.7658 1298.7231 1339.8604 1349.9412 1358.0036 1363.7350 1366.8704 1393.8171 1393.8676 1466.9584 1467.9637 1473.5624 1473.9912 1476.8604 1480.2535 1480.2624 1485.7698 1485.8600 1499.0679 1499.7159 1513.6460 1593.1529 1596.1992 1659.0294 2953.9196 2953.9930 2974.8976 2974.9512 2978.3308 2978.3597 2993.5056 2993.6222 2999.6370 2999.7073 3029.3780 3029.4315 3051.7392 3051.8800 3071.7338 3071.7847 3077.2459 3077.2763 3530.5238 3563.5106 3564.2835 1.8883 2.0616 3.6321 4.0510 2.2519 2.0104 3.8306 2.8328 2.0679 2.3702 3.9160 1.5498 3.5101 4.1510 4.2708 3.2530 1.6611 1.1267 2.1464 1.2718 4.7081 3.4670 3.0162 3.7828 5.4541 1.2057 6.1913 10.0092 11.1125 6.1879 7.2257 9.2342 1.0710 1.0765 11.5920 1.1445 1.1483 6.9315 2.2020 1.9426 2.0526 1.1633 1.6277 4.9438 3.3990 3.2835 2.5753 2.8602 2.7601 3.2036 2.9098 3.4139 1.6339 1.6395 3.3405 1.8144 1.2835 1.2841 1.4020 1.1183 1.1208 1.3641 1.0923 1.0843 1.5189 1.3654 1.5231 2.4288 1.9910 1.6102 1.2153 1.2164 1.1077 1.0729 1.1015 1.0666 1.4997 1.0421 1.0421 1.0722 1.0722 1.0835 1.0785 2.7366 3.8044 8.8403 11.2206 1.0584 1.0585 1.0359 1.0359 1.0601 1.0601 1.0650 1.0652 1.0941 1.0940 1.1026 1.1026 1.1048 1.1047 1.1012 1.1013 1.0991 1.0991 1.0781 1.0778 1.0778 0.0032 0.0005 0.0011 0.0040 0.0042 0.0054 0.0136 0.0149 0.0114 0.0220 0.0581 0.0272 0.0636 0.0886 0.0998 0.0812 0.0521 0.0374 0.0756 0.0532 0.2615 0.2787 0.2508 0.4808 0.7066 0.1847 1.0907 1.7739 2.8348 1.6408 2.0328 2.6425 0.3392 0.3411 3.9355 0.4202 0.4219 3.0832 1.0351 0.9385 1.0554 0.6005 0.8427 2.9496 2.1061 2.1568 1.7514 1.9657 1.9013 2.2530 2.1949 2.6044 1.2873 1.2920 2.7878 1.5710 1.1309 1.1315 1.3106 1.0670 1.0695 1.3079 1.0717 1.0644 1.5094 1.4442 1.6353 2.6390 2.1816 1.7725 1.3911 1.3924 1.4045 1.3622 1.4091 1.3653 1.9272 1.3453 1.3453 1.3945 1.3947 1.4345 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