Gaussian 09 GINC-KIMIK2023 CBGUSER 000219138 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 206.1778999999999 0 1 AuxInfo=1/0/N:12,7,8,17,15,16,14,13,11,9,10,6,5,4,3,2,1/E:(2,3)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:36NCC3C3C3C3CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s1;s1;s4;s4;s5;s5;s6;s11s13;s9;s10;s15s16;s2;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19322.inp" -scrdir="/scratch/" chk=000219138.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 000219138 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 14 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 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 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 (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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 2 7 8 3 4 18 5 6 9 10 11 12 13 19 20 21 22 23 24 25 15 26 16 27 14 28 29 30 31 14 32 33 17 34 17 35 36 1.5119 1.495 1.4954 1.5227 1.5225 1.1295 1.41 1.4034 1.4025 1.4032 1.4052 1.4964 1.3956 1.0928 1.1031 1.0992 1.1016 1.1016 1.0992 1.1029 1.3983 1.0875 1.3964 1.0911 1.3954 1.0881 1.1008 1.1006 1.0975 1.3981 1.0874 1.0882 1.3977 1.0883 1.3993 1.0885 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 7 1 1 1 3 3 4 2 2 5 2 2 9 3 3 11 3 3 13 1 1 1 20 20 21 1 1 1 23 23 24 4 4 15 4 4 16 5 5 14 5 5 5 29 29 30 6 6 14 11 11 13 9 9 17 10 10 17 15 15 16 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 8 8 3 4 18 4 18 18 5 6 6 9 10 10 11 12 12 13 19 19 20 21 22 21 22 22 23 24 25 24 25 25 15 26 26 16 27 27 14 28 28 29 30 31 30 31 31 14 32 32 13 33 33 17 34 34 17 35 35 16 36 36 110.7872 110.4685 109.3326 110.654 110.5953 109.9803 108.1356 108.6061 108.8094 120.6774 119.9721 119.3387 119.3128 121.1331 119.5463 119.3973 121.9465 118.6484 120.8531 119.1778 119.9679 109.3638 114.9489 108.8014 108.2085 106.8244 108.3905 108.6171 114.9076 109.5679 108.415 106.9192 108.1209 120.0939 120.3348 119.571 120.1627 119.4209 120.4155 120.7083 119.6577 119.6336 110.3149 112.2534 112.3044 107.3028 107.2853 107.1105 119.7889 120.0308 120.1801 119.9125 119.9929 120.0945 120.2256 119.8023 119.972 120.1945 119.8528 119.9526 119.7768 120.143 120.0801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 2 2 2 8 8 8 2 2 2 7 7 7 1 1 4 4 18 18 1 1 3 3 18 18 2 2 6 6 2 2 5 5 2 2 10 10 2 2 9 9 3 3 12 12 3 3 3 11 11 11 3 3 19 19 4 4 26 26 4 4 27 27 5 5 28 28 6 6 32 32 9 9 34 34 10 10 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 2 2 2 2 2 2 7 7 7 7 7 7 8 8 8 8 8 8 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 3 4 18 3 4 18 20 21 22 20 21 22 23 24 25 23 24 25 5 6 5 6 5 6 9 10 9 10 9 10 11 12 11 12 13 19 13 19 15 26 15 26 16 27 16 27 14 28 14 28 29 30 31 29 30 31 14 32 14 32 17 34 17 34 17 35 17 35 13 33 13 33 11 33 11 33 16 36 16 36 15 36 15 36 -176.393 -56.5907 63.6159 62.2978 -177.8999 -57.6933 62.4289 -59.4955 178.7715 -175.5945 62.4811 -59.252 -175.3239 63.0787 -58.8586 62.5082 -59.0893 178.9735 -142.2626 38.9974 96.4694 -82.2706 -21.4516 159.8084 132.7126 -48.3136 -105.983 72.9908 11.8077 -169.2185 -179.1088 -0.137 -0.3609 178.6109 179.198 -1.2078 0.4411 -179.9647 178.8422 -0.957 -0.1481 -179.9473 -178.9363 1.4062 0.0351 -179.6224 0.1012 179.8436 -178.9046 0.8378 -88.9186 30.6954 151.4561 90.0607 -150.3254 -29.5647 -0.2547 179.929 -179.8457 0.338 0.1409 -179.826 179.9417 -0.0253 0.0858 179.9392 179.7399 -0.4067 0.087 179.9456 -179.6555 0.2032 -0.0119 -179.8704 179.8042 -0.0543 -0.0198 -179.9381 179.9472 0.0289 -0.0936 179.8248 -179.9469 -0.0285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 216 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 9277 LenP2D= 30748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.02D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00394 0.00435 0.00443 0.00878 0.01218 0.01528 0.01604 0.01724 0.01909 0.01982 0.02039 0.02080 0.02087 0.02092 0.02100 0.02108 0.02115 0.02118 0.02122 0.02126 0.02138 0.02140 0.02148 0.02589 0.06239 0.06395 0.06757 0.06858 0.06913 0.06998 0.07106 0.07236 0.07301 0.14991 0.15587 0.15933 0.15975 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16007 0.16027 0.16058 0.16076 0.16160 0.17609 0.17869 0.20241 0.21991 0.22001 0.22014 0.22592 0.22977 0.23439 0.24474 0.25008 0.25975 0.28509 0.30353 0.30719 0.31999 0.32425 0.32632 0.33147 0.33267 0.33370 0.33428 0.33502 0.33585 0.33710 0.33760 0.33933 0.34082 0.34466 0.34763 0.34985 0.35012 0.35018 0.35053 0.35087 0.35104 0.35124 0.35320 0.41543 0.41629 0.41831 0.43176 0.45229 0.45441 0.45612 0.45777 0.45918 0.46127 0.47983 0.50338 RFO step: Lambda=-7.61947756D-08. 1 2 3 0.00146807 0.00000111 0.00000000 0.00000087 0.00000007 0.00000007 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 A63 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 2.83434 2.79786 2.80161 2.91096 2.90690 2.11872 2.69852 2.67839 2.67646 2.68052 2.68076 2.87353 2.66596 2.07124 2.08051 2.11590 2.08751 2.08704 2.11609 2.08204 2.67238 2.07419 2.66713 2.06898 2.66904 2.07319 2.09043 2.09240 2.08517 2.66970 2.07113 2.07120 2.67026 2.07116 2.67550 2.07133 2.07102 1.98220 1.94091 1.92476 1.93909 1.94823 1.90298 1.92160 1.88956 1.85967 2.10906 2.08940 2.08367 2.09902 2.11177 2.07240 2.07015 2.13121 2.08178 2.11757 2.05401 2.11140 1.92896 1.97559 1.89747 1.88720 1.88937 1.88297 1.90775 1.96582 1.92571 1.88634 1.88967 1.88666 2.10965 2.08309 2.09039 2.10441 2.08292 2.09586 2.12373 2.07345 2.08600 1.94503 1.95544 1.93268 1.86755 1.88137 1.87825 2.08667 2.09563 2.10089 2.08456 2.09560 2.10302 2.09419 2.09290 2.09610 2.09964 2.09099 2.09253 2.08604 2.09861 2.09853 -2.95071 -0.79847 1.25135 1.14917 -2.98178 -0.93195 1.04878 -1.07100 3.12016 -3.04247 1.12093 -0.97110 -3.06323 1.12288 -0.98712 1.00483 -1.09224 3.08094 -2.66218 0.52891 1.45359 -1.63851 -0.57303 2.61806 1.97729 -1.16562 -2.14376 0.99650 -0.09847 3.04180 -3.09769 0.03313 -0.00543 3.12539 3.09805 -0.06512 0.00523 3.12524 -3.14139 -0.01049 0.00150 3.13240 3.13400 -0.00864 -0.00889 3.13164 0.00380 -3.14029 -3.12733 0.01176 -1.06063 1.03136 3.12847 2.07012 -2.12107 -0.02397 -0.00317 3.13805 -3.12247 0.01876 0.00421 -3.14019 -3.12664 0.01214 0.01062 -3.13808 -3.12991 0.00458 -0.00177 -3.14132 -3.14085 0.00278 0.00138 3.14092 -3.13984 -0.00030 -0.00257 3.14097 -3.14135 0.00219 -0.00479 3.13486 -3.13926 0.00039 -0.00003 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00006 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00006 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00004 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 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-0.00102 -0.00110 -0.00107 0.00066 0.00083 0.00091 0.00022 0.00038 0.00046 -0.00092 -0.00075 -0.00070 -0.00030 -0.00013 -0.00008 0.00059 0.00036 0.00065 0.00041 0.00057 0.00033 0.00081 0.00122 0.00088 0.00129 0.00090 0.00131 0.00015 0.00035 0.00038 0.00059 -0.00014 -0.00011 -0.00037 -0.00034 -0.00007 -0.00041 -0.00047 -0.00082 0.00003 0.00029 0.00043 0.00069 -0.00016 0.00000 -0.00036 -0.00020 0.00247 0.00256 0.00251 0.00267 0.00276 0.00272 0.00013 0.00012 0.00010 0.00009 0.00016 -0.00001 0.00051 0.00033 -0.00008 0.00001 -0.00034 -0.00025 -0.00008 0.00000 -0.00025 -0.00017 0.00010 0.00002 0.00011 0.00003 0.00019 0.00005 0.00037 0.00023 -0.00024 -0.00010 -0.00033 -0.00018 2.83435 2.79796 2.80167 2.91100 2.90680 2.11876 2.69836 2.67843 2.67644 2.68051 2.68077 2.87358 2.66583 2.07124 2.08047 2.11600 2.08746 2.08700 2.11616 2.08199 2.67227 2.07415 2.66705 2.06898 2.66891 2.07318 2.09036 2.09235 2.08515 2.66970 2.07111 2.07116 2.67023 2.07113 2.67541 2.07130 2.07099 1.98180 1.94083 1.92471 1.93924 1.94817 1.90288 1.92149 1.88957 1.85977 2.10908 2.08939 2.08368 2.09906 2.11177 2.07236 2.07018 2.13118 2.08178 2.11753 2.05393 2.11152 1.92890 1.97549 1.89761 1.88716 1.88953 1.88288 1.90772 1.96581 1.92573 1.88623 1.88985 1.88662 2.10966 2.08306 2.09041 2.10442 2.08287 2.09589 2.12371 2.07346 2.08602 1.94495 1.95524 1.93260 1.86777 1.88141 1.87836 2.08670 2.09556 2.10092 2.08456 2.09554 2.10309 2.09420 2.09290 2.09608 2.09964 2.09095 2.09258 2.08604 2.09857 2.09857 -2.95217 -0.80002 1.24985 1.14815 -2.98288 -0.93302 1.04945 -1.07017 3.12106 -3.04226 1.12131 -0.97064 -3.06415 1.12213 -0.98782 1.00453 -1.09238 3.08086 -2.66158 0.52927 1.45423 -1.63810 -0.57246 2.61839 1.97811 -1.16440 -2.14288 0.99779 -0.09757 3.04311 -3.09754 0.03348 -0.00505 3.12598 3.09792 -0.06523 0.00486 3.12490 -3.14146 -0.01091 0.00103 3.13158 3.13403 -0.00836 -0.00846 3.13233 0.00364 -3.14029 -3.12770 0.01157 -1.05816 1.03392 3.13097 2.07279 -2.11831 -0.02125 -0.00305 3.13817 -3.12237 0.01884 0.00437 -3.14021 -3.12614 0.01247 0.01054 -3.13807 -3.13025 0.00432 -0.00185 -3.14132 -3.14109 0.00262 0.00148 3.14095 -3.13973 -0.00027 -0.00237 3.14102 -3.14097 0.00242 -0.00503 3.13477 -3.13959 0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000013 0.007996 0.001468 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.358337e-07 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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 2 7 8 3 4 18 5 6 9 10 11 12 13 19 20 21 22 23 24 25 15 26 16 27 14 28 29 30 31 14 32 33 17 34 17 35 36 1.4999 1.4806 1.4825 1.5404 1.5383 1.1212 1.428 1.4173 1.4163 1.4185 1.4186 1.5206 1.4108 1.0961 1.101 1.1197 1.1047 1.1044 1.1198 1.1018 1.4142 1.0976 1.4114 1.0949 1.4124 1.0971 1.1062 1.1073 1.1034 1.4127 1.096 1.096 1.413 1.096 1.4158 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 2 2 7 1 1 1 3 3 4 2 2 5 2 2 9 3 3 11 3 3 13 1 1 1 20 20 21 1 1 1 23 23 24 4 4 15 4 4 16 5 5 14 5 5 5 29 29 30 6 6 14 11 11 13 9 9 17 10 10 17 15 15 16 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 8 8 3 4 18 4 18 18 5 6 6 9 10 10 11 12 12 13 19 19 20 21 22 21 22 22 23 24 25 24 25 25 15 26 26 16 27 27 14 28 28 29 30 31 30 31 31 14 32 32 13 33 33 17 34 34 17 35 35 16 36 36 113.5715 111.2057 110.2808 111.1015 111.6252 109.0329 110.0995 108.2636 106.5511 120.8403 119.714 119.3856 120.265 120.9954 118.7396 118.611 122.1091 119.277 121.3279 117.6861 120.9742 110.5215 113.1931 108.7171 108.1285 108.2528 107.8861 109.306 112.6333 110.3352 108.0792 108.27 108.0979 120.8742 119.3522 119.7707 120.5735 119.3423 120.0841 121.681 118.7997 119.5192 111.4419 112.0385 110.7344 107.003 107.7943 107.616 119.5574 120.0708 120.3718 119.4363 120.0692 120.4944 119.988 119.9141 120.0977 120.3004 119.8051 119.8933 119.5215 120.2413 120.237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 8 2 2 2 8 8 8 2 2 2 7 7 7 1 1 4 4 18 18 1 1 3 3 18 18 2 2 6 6 2 2 5 5 2 2 10 10 2 2 9 9 3 3 12 12 3 3 3 11 11 11 3 3 19 19 4 4 26 26 4 4 27 27 5 5 28 28 6 6 32 32 9 9 34 34 10 10 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 2 2 2 2 2 2 7 7 7 7 7 7 8 8 8 8 8 8 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 3 4 18 3 4 18 20 21 22 20 21 22 23 24 25 23 24 25 5 6 5 6 5 6 9 10 9 10 9 10 11 12 11 12 13 19 13 19 15 26 15 26 16 27 16 27 14 28 14 28 29 30 31 29 30 31 14 32 14 32 17 34 17 34 17 35 17 35 13 33 13 33 11 33 11 33 16 36 16 36 15 36 15 -169.063 -45.7491 71.6973 65.8428 -170.8433 -53.3969 60.0909 -61.3636 178.7718 -174.3209 64.2247 -55.64 -175.5102 64.3363 -56.5578 57.5725 -62.581 176.5248 -152.5315 30.3045 83.2843 -93.8797 -32.8324 150.0036 113.2906 -66.7853 -122.8285 57.0955 -5.6419 174.2821 -177.4846 1.8983 -0.3114 179.0715 177.5055 -3.7314 0.2999 179.0631 -179.9883 -0.6012 0.086 179.4731 179.5653 -0.4952 -0.5096 179.4299 0.2176 -179.9252 -179.1831 0.6741 -60.7696 59.0926 179.2479 118.6093 -121.5285 -1.3732 -0.1818 179.7972 -178.9044 1.0746 0.241 -179.9199 -179.1435 0.6956 0.6086 -179.7988 -179.3304 0.2621 -0.1012 -179.9843 -179.9574 0.1595 0.0791 179.9617 -179.8998 -0.0172 -0.1471 179.9642 -179.9859 0.1254 -0.2743 179.6144 -179.8666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1778999999999 AuxInfo=1/0/N:12,7,8,17,15,16,14,13,11,9,10,6,5,4,3,2,1/E:(2,3)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:36NCC3C3C3C3CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s1;s1;s4;s4;s5;s5;s6;s11s13;s9;s10;s15s16;s2;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.511866 0.000000 2.495701 1.522735 0.000000 2.494581 1.522451 2.465723 0.000000 3.726650 2.549027 1.409964 3.366863 0.000000 2.899604 2.534446 1.403391 3.221155 2.428281 0.000000 1.495006 2.474893 3.822691 2.904655 4.955666 4.329187 0.000000 1.495443 2.470494 2.958350 3.819859 3.916332 3.297614 2.439601 0.000000 3.655015 2.525013 3.429740 1.402523 3.886321 4.411468 3.743870 4.866495 0.000000 2.985259 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 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 1.15955 0.83070 0.83960 0.80198 0.89506 0.91028 1.15681 0.03333 0.13743 0.37619 1.17433 0.81385 0.72044 0.72306 0.89223 0.83060 0.88397 0.06189 0.03854 0.15637 1.17435 0.81378 0.75157 0.40949 0.84731 0.82891 0.92692 -0.00859 0.09833 -0.15227 1.17438 0.81384 0.75566 0.39124 0.84942 0.81571 0.93056 -0.02036 0.08234 -0.26089 1.17435 0.81385 0.75475 0.40235 0.86795 0.82813 0.90439 -0.00490 0.09208 -0.08109 1.17434 0.81396 0.75216 0.53228 0.87461 0.82656 0.93292 0.14125 0.15976 0.14629 1.17427 0.81427 0.73339 0.69843 0.85088 0.90209 0.93099 0.13942 0.18956 0.21466 1.17427 0.81427 0.73348 0.69774 0.84914 0.89650 0.93829 0.14010 0.18391 0.22408 1.17435 0.81400 0.75202 0.53724 0.87679 0.82345 0.93378 0.13054 0.20976 0.19529 1.17434 0.81397 0.75187 0.53694 0.87717 0.81572 0.94133 0.09432 0.15746 0.18706 1.17435 0.81400 0.75235 0.53217 0.87187 0.82715 0.93309 0.16692 0.19925 0.11687 1.17415 0.81425 0.72259 0.73509 0.93567 0.92745 0.88773 0.25001 0.23034 0.16876 1.17436 0.81410 0.75246 0.52265 0.86591 0.82195 0.94077 0.07738 0.15329 0.14493 1.17438 0.81412 0.75470 0.52434 0.87432 0.82542 0.92411 0.16888 0.20422 -0.01482 1.17438 0.81410 0.75489 0.51297 0.87224 0.81316 0.93773 0.09475 0.17882 0.08369 1.17438 0.81409 0.75455 0.51843 0.87442 0.81106 0.93794 0.09426 0.17498 0.09117 1.17438 0.81414 0.75464 0.52769 0.88408 0.82064 0.91808 0.17630 0.21294 -0.03195 0.51127 0.31134 0.51569 0.22070 0.51235 0.23011 0.51619 0.28774 0.51458 0.26293 0.51447 0.26005 0.51615 0.28896 0.51221 0.22980 0.52135 0.24486 0.51633 0.23594 0.52089 0.24450 0.51012 0.24093 0.51452 0.27111 0.51348 0.25773 0.52056 0.25051 0.52025 0.25203 0.52027 0.25317 0.51990 0.25195 0.51997 0.24951 0.0316 0.5457 1.0704 1.2019 -98.3538 -99.9313 -94.0255 -0.3192 -0.8946 0.4228 -0.9169 -2.4944 3.4114 -0.3192 -0.8946 0.4228 16.9046 -8.0104 -13.0016 3.2538 -44.1937 -4.8242 3.0833 -18.2890 -4.6043 -2.3218 -2946.8063 -1498.2874 -930.8239 -42.3953 -114.2973 -24.9246 39.2620 -86.9452 64.5271 -695.8751 -609.7512 -412.1344 18.7107 -32.5056 -11.6285 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 0 206.1778999999999 AuxInfo=1/0/N:12,7,8,17,15,16,14,13,11,9,10,6,5,4,3,2,1/E:(2,3)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:36NCC3C3C3C3CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s1;s1;s4;s4;s5;s5;s6;s11s13;s9;s10;s15s16;s2;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.499870 0.000000 2.507209 1.540416 0.000000 2.513248 1.538263 2.523438 0.000000 3.796795 2.582128 1.427993 3.319935 0.000000 2.871205 2.558544 1.417345 3.394761 2.456478 0.000000 1.480564 2.493538 3.839336 2.871865 5.044942 4.274336 0.000000 1.482548 2.460938 3.010270 3.825392 4.099571 3.258781 2.431398 0.000000 3.557586 2.562874 3.639265 1.416321 4.066850 4.713730 3.511133 4.750607 0.000000 3.169664 2.574027 3.080487 1.418471 3.978352 3.430993 3.510129 4.582757 2.439264 0.000000 4.919043 3.870902 2.447791 4.549468 1.418597 2.802800 6.270314 5.078671 5.362501 4.923986 0.000000 4.412281 3.026444 2.580655 3.528235 1.520609 3.867824 5.385590 4.723812 3.726793 4.506422 2.536628 0.000000 4.260693 3.867457 2.465440 4.613249 2.851823 1.410766 5.678804 4.442968 5.871084 4.506513 2.439664 4.371798 0.000000 5.119103 4.384075 2.844654 5.090636 2.472212 2.439760 6.547588 5.234533 6.146259 5.157592 1.412395 3.850350 1.412744 0.000000 4.758312 3.869655 4.813676 2.461994 5.174848 5.752542 4.519284 6.057531 1.414161 2.824206 6.345841 4.806804 6.826675 7.087480 0.000000 4.468256 3.872489 4.403733 2.457778 5.106024 4.754302 4.509682 5.920541 2.817518 1.411382 5.981081 5.435824 5.693151 6.249313 2.443932 0.000000 5.132233 4.385465 5.128005 2.847234 5.621693 5.773410 4.946063 6.557110 2.448281 2.452121 6.621304 5.567383 6.754878 7.136693 1.413041 1.415812 0.000000 2.145564 1.121180 2.170812 2.146139 2.706957 3.413142 2.846255 2.656164 2.578239 3.454339 4.098812 2.619605 4.602290 4.877537 3.990540 4.602644 4.821280 0.000000 2.474140 2.716116 2.157265 3.477856 3.436252 1.096056 3.755118 2.959996 4.874654 3.337135 3.898479 4.735138 2.187050 3.441058 5.865885 4.660513 5.781903 3.701446 0.000000 2.132375 2.760815 4.109073 2.519017 5.302728 4.521962 1.100956 3.393669 3.078162 2.875515 6.522237 5.623323 5.914536 6.791820 3.812943 3.640919 4.056106 3.271115 3.988003 0.000000 2.179801 2.819578 4.284480 3.212086 5.285116 4.983503 1.119688 2.771216 3.441081 4.153168 6.608235 5.325475 6.375574 7.082222 4.495982 5.054682 5.206554 2.722779 4.632681 1.798035 0.000000 2.112347 3.433485 4.610471 3.899596 5.893232 4.791218 1.104661 2.627480 4.592284 4.334935 7.029547 6.353982 6.146607 7.150592 5.520400 5.298569 5.831198 3.818938 4.082191 1.787240 1.798257 0.000000 2.121401 3.414791 3.964218 4.628537 5.129712 3.929473 2.652627 1.104415 5.576688 5.212753 6.017173 5.823793 5.049195 5.997814 6.806506 6.504191 7.210418 3.694380 3.375051 3.640821 3.099098 2.365047 0.000000 2.174769 2.793502 3.507037 4.153574 4.327067 4.079429 2.750220 1.119788 4.789788 5.164017 5.406829 4.612310 5.220209 5.797703 6.151073 6.441608 6.868658 2.512711 3.965275 3.780862 2.619087 3.042633 1.800343 0.000000 2.132395 2.688605 2.622230 4.164482 3.583770 2.664963 3.393825 1.101768 5.205977 4.830445 4.331933 4.432246 3.629246 4.365836 6.531044 6.230562 6.969897 2.948940 2.580557 4.238294 3.790865 3.630381 1.787890 1.798422 0.000000 3.752605 2.754874 3.897060 2.175948 4.146890 5.138748 3.667032 4.688144 1.097612 3.434002 5.515828 3.487484 6.295956 6.455941 2.178539 3.915074 3.441209 2.300114 5.373012 3.498463 3.276549 4.752405 5.566516 4.470683 5.180325 0.000000 3.078489 2.771192 2.907640 2.175502 3.978456 2.788952 3.676133 4.385492 3.431006 1.094856 4.718141 4.844146 3.790424 4.655047 3.919037 2.177130 3.443956 3.830565 2.530584 3.189374 4.520534 4.314201 4.906832 5.162556 4.487965 4.337560 0.000000 5.892318 4.750015 3.439193 5.344146 2.171528 3.899887 7.199400 6.001189 5.965283 5.779090 1.097087 2.715420 3.432537 2.173799 6.880744 6.722645 7.226250 4.805536 4.995535 7.447139 7.437548 8.003058 6.972668 6.200445 5.254957 6.022277 5.674595 0.000000 4.481395 2.997734 2.917332 3.002094 2.183062 4.241189 5.236165 5.090770 2.904762 3.977637 3.266375 1.106207 4.889521 4.497624 3.827301 4.696771 4.637767 2.641768 4.997720 5.278005 5.147878 6.285879 6.172457 5.001383 4.990729 2.737853 4.530251 3.475297 0.000000 4.219196 3.008947 2.916285 3.770944 2.191302 4.252936 5.087981 4.298811 3.858705 4.960348 3.290702 1.107252 4.912340 4.526099 5.080464 5.961713 6.017061 2.250668 4.998487 5.490818 4.846115 6.017453 5.394963 3.948665 4.112915 3.346944 5.328312 3.502202 1.779339 0.000000 5.483553 4.115703 3.486352 4.555687 2.172064 4.628465 6.485944 5.698331 4.661949 5.437019 2.613231 1.103427 4.852554 4.025002 5.605864 6.268791 6.346236 3.700536 5.591743 6.720784 6.400929 7.444900 6.792824 5.548708 5.297347 4.392342 5.749977 2.322286 1.785297 1.784113 0.000000 4.883610 4.735332 3.454729 5.431531 3.947793 2.177377 6.252736 5.012871 6.755238 5.129064 3.437215 5.467784 1.095997 2.182381 7.647970 6.254707 7.435552 5.548555 2.524100 6.469359 7.054570 6.570746 5.424606 5.898101 4.192433 7.248206 4.252677 4.343235 5.965234 5.989678 5.927045 0.000000 6.182535 5.480043 3.940646 6.145640 3.460175 3.437629 7.619636 6.229270 7.178464 6.127076 2.178856 4.715278 2.183719 1.096032 8.059985 7.140004 8.046955 5.953035 4.356116 7.858289 8.169478 8.185918 6.938017 6.792848 5.299996 7.494617 5.578984 2.502116 5.385843 5.418288 4.690836 2.523077 0.000000 5.638575 4.740881 5.721625 3.451483 5.939211 6.754797 5.276544 6.857802 2.178761 3.920201 7.122416 5.331934 7.814413 7.978078 1.096011 3.439573 2.179726 4.660916 6.907226 4.610784 5.062583 6.267672 7.616492 6.812172 7.375115 2.505768 5.015024 7.549126 4.294582 5.523465 6.031547 8.674283 8.935775 0.000000 5.203093 4.747878 5.103189 3.448083 5.834106 5.196381 5.265570 6.645544 3.913611 2.175161 6.538443 6.317092 5.987673 6.617468 3.437833 1.096099 2.180096 5.577565 5.017593 4.359753 5.929617 5.921319 7.135405 7.277910 6.901057 5.011165 2.505025 7.292450 5.624401 6.916765 7.098881 6.389255 7.416108 4.346826 0.000000 6.194374 5.481402 6.187311 3.943170 6.621153 6.785113 5.918914 7.631302 3.443063 3.445322 7.553718 6.515620 7.701000 8.053971 2.181205 2.183656 1.095938 5.894393 6.779019 4.966847 6.156577 6.750322 8.251103 7.938850 8.057486 4.348137 4.349562 8.101402 5.535217 6.999269 7.218373 8.337589 8.912928 2.514628 2.513986 0.000000 0.6359699 0.3672651 0.3088371 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= 204 204 204 204 204 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 9240 LenP2D= 30614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.49D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 205 205 205 206 206 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -674.600068936750 -674.714089679286 -0.114020742535 -674.890300842031 -0.176211162745 -674.887767734804 0.002533107227 -674.892581965935 -0.004814231130 -674.892797358970 -0.000215393035 -674.892812897224 -0.000015538254 -674.892809027653 0.000003869571 -674.892809347041 -0.000000319388 -674.892809335826 0.000000011216 -674.892809626827 -0.000000291001 -674.892809634286 -0.000000007459 -674.892809634727 -0.000000000441 -674.892809634809 -0.000000000082 -674.892809634809 0.000000000000 -674.892809635 15 6.718723154287e+02 -3.928960456687e+03 1.401162764299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24388813e-02 2.14706942e-01 4.21129672e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 7 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 1 1 1 -0.001734683 0.006032601 0.013769938 0.000221926 0.009250251 -0.004950316 0.000994764 0.006043313 0.002828047 -0.006136719 0.007857844 0.006571787 -0.002356284 0.000775582 0.004549140 0.005433379 0.002330858 -0.008840001 0.002258185 -0.007659182 -0.015862487 0.000927245 -0.007685265 -0.015674234 -0.000927222 -0.000007987 0.002763663 -0.003646087 0.001599313 -0.007972660 -0.002476061 -0.002017438 0.001328987 0.001255420 0.001832573 0.011265845 -0.000010308 -0.000382230 -0.008618490 -0.008789906 -0.007394591 -0.002817178 0.004169997 -0.003783134 0.008848121 0.002755834 -0.001513034 -0.008521567 0.008471802 -0.006092357 0.000430089 0.004902812 -0.000535649 -0.008677123 0.000050366 0.002688641 0.000100363 -0.000404237 0.000167094 0.001228730 -0.002977244 0.002596786 0.010451454 -0.001394514 0.002303718 -0.000884079 0.001078419 0.002419370 -0.000529864 0.001132399 0.002915540 0.010781014 0.000329786 -0.000225513 0.000788631 -0.002795031 0.002778103 0.004827273 -0.000452003 0.001438688 -0.001575552 -0.003124291 -0.001884525 0.004604545 0.003668616 -0.001978762 0.002898650 -0.000278070 0.000127954 0.002966295 -0.004282885 -0.001908512 0.001015005 -0.001032595 -0.000747038 -0.005632914 -0.004324232 -0.003111357 -0.001605428 0.002500465 -0.001676970 0.004551353 0.002200843 -0.001297410 -0.004473431 0.004790116 -0.003257275 0.000066394 0.015862487 0.005001179 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -674.900914523067 -674.900947705025 -0.000033181958 -674.900947643420 0.000000061605 -674.900947882283 -0.000000238863 -674.900947903260 -0.000000020977 -674.900947908692 -0.000000005432 -674.900947908850 -0.000000000158 -674.900947908840 0.000000000010 -674.900947908864 -0.000000000024 -674.900947909 9 6.712402129587e+02 -3.908255816308e+03 1.391170028511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 -13.990057 -9.933935 -9.912447 -9.908561 -9.905303 -9.904693 -9.904255 -9.903873 -9.903846 -9.903571 -9.902766 -9.899389 -9.896876 -9.895345 -9.894952 -9.890057 -9.887304 -0.837528 -0.774949 -0.768313 -0.704308 -0.688610 -0.672370 -0.666717 -0.627554 -0.622576 -0.605414 -0.551810 -0.542526 -0.534434 -0.518761 -0.497446 -0.458742 -0.443711 -0.429631 -0.416230 -0.406355 -0.396708 -0.389759 -0.387134 -0.380742 -0.370468 -0.369565 -0.355873 -0.348385 -0.342311 -0.335889 -0.334693 -0.326655 -0.322388 -0.313306 -0.304934 -0.299148 -0.292603 -0.287840 -0.281024 -0.225043 -0.223244 -0.211398 -0.203801 -0.162886 -0.043714 -0.036298 -0.026277 -0.022525 0.078223 0.088358 0.093744 0.096203 0.102438 0.105419 0.116233 0.120015 0.124827 0.135451 0.137598 0.141671 0.143043 0.146311 0.151831 0.154451 0.161074 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22.538692 22.558700 22.565288 22.574884 22.595378 22.609917 22.646021 22.661887 22.688427 22.692508 22.711628 22.727740 22.783739 22.813606 31.555254 22.049633 15.957438 15.954578 15.955320 15.955698 15.956129 15.954079 15.957108 15.955748 15.954677 15.957244 15.954134 15.955781 15.955619 15.954817 15.953965 15.955500 1.696009 1.510121 1.487922 1.531275 1.524382 1.598289 1.609139 1.460307 1.546918 1.501590 1.439382 1.459483 1.486128 1.458429 1.414950 1.028048 1.064171 1.189748 1.260274 1.284230 1.321981 1.241259 1.096113 1.310054 1.173405 0.973866 1.229735 1.297704 1.206062 1.095763 1.208005 1.196702 1.137676 1.125503 1.138748 1.367194 1.305201 1.425905 1.477896 1.139115 1.199355 1.167188 1.234667 1.662749 1.418379 1.372463 1.419753 1.442741 1.300367 1.345132 1.291858 1.265857 1.452930 1.275895 1.329938 1.203533 1.051238 1.203660 1.189458 1.173153 1.121980 1.176007 1.051192 1.155508 1.326740 1.205541 1.174510 1.356459 1.130251 1.295108 1.153084 1.218911 1.244040 1.576289 1.343645 1.346398 1.172481 1.385704 1.181169 1.294472 1.306970 1.277065 1.368108 1.517017 1.430798 1.493556 1.441317 1.390654 1.368003 1.386150 1.499231 1.504353 1.579321 2.028418 1.633298 1.792107 1.967990 1.809508 1.714962 1.987658 1.894834 2.350153 2.050687 1.865270 1.944632 1.821155 1.947423 1.689502 1.846238 1.893953 1.871800 1.818799 2.151508 2.096667 1.874725 2.018728 2.273613 1.883034 1.909625 1.977643 2.042005 1.866581 2.203223 2.348307 3.038012 2.803618 1.947475 2.231443 2.022722 2.124766 2.069442 2.751447 2.869786 2.359927 2.443877 2.442199 2.412203 2.487564 2.945391 2.612832 2.943485 2.966791 2.976826 2.953622 2.916715 2.972423 2.951144 2.769156 2.861058 2.801933 2.937824 2.914870 2.706725 2.758306 2.679606 2.610466 2.674880 2.686557 2.627053 2.652273 2.750252 2.662914 2.693335 2.686780 2.837900 2.927514 2.890066 2.739979 2.735561 3.011201 2.966591 2.971278 3.025484 3.821671 57.409157 57.406483 57.400069 57.407840 57.407626 57.400595 57.403356 57.397489 57.393382 57.400664 57.395928 57.396374 57.392959 57.400724 57.383162 57.389178 80.070963 6.712402129587D+02 PT3473.900S 2017-11-28T09:23:43.000+01:00 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 N 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 H H H -0.140932 -0.295276 0.310205 0.468093 0.248140 -0.354128 -0.647973 -0.651799 -0.447225 -0.350170 -0.388025 -0.846041 -0.267808 -0.249669 -0.236724 -0.245272 -0.250946 0.177393 0.263611 0.257531 0.196063 0.222483 0.225480 0.194891 0.257988 0.233788 0.247727 0.234612 0.248948 0.214368 0.228787 0.228929 0.227718 0.226557 0.228156 0.230522 0.00000 -9.90469 -9.90426 -9.90387 -9.90385 -9.90357 -9.90277 -9.89939 -9.89688 -9.89535 -9.89495 -9.89006 -9.88730 -0.83753 -0.77495 -0.76831 -0.70431 -0.68861 -0.67237 -0.66672 -0.62755 -0.62258 -0.60541 -0.55181 -0.54253 -0.53443 -0.51876 -0.49745 -0.45874 -0.44371 -0.42963 -0.41623 -0.40636 -0.39671 -0.38976 -0.38713 -0.38074 -0.37047 -0.36956 -0.35587 -0.34838 -0.34231 -0.33589 -0.33469 -0.32666 -0.32239 -0.31331 -0.30493 -0.29915 -0.29260 -0.28784 -0.28102 -0.22504 -0.22324 -0.21140 -0.20380 -0.16289 -0.04371 -0.03630 -0.02628 -0.02253 0.07822 0.08836 0.09374 0.09620 0.10244 0.10542 0.11623 0.12002 0.12483 0.13545 0.13760 0.14167 0.14304 0.14631 0.15183 0.15445 0.16107 0.16181 0.17238 0.18069 0.18561 0.19421 0.19878 0.20214 0.20860 0.21770 0.22365 0.22958 0.23683 0.24426 0.25502 0.25614 0.26188 0.26862 0.28314 0.28667 0.28811 0.29387 0.30238 0.30730 0.31324 0.32535 0.33556 0.34077 0.34427 0.35697 0.36166 0.36490 0.37311 0.37614 0.37872 0.38615 0.39461 0.39645 0.40221 0.40804 0.41384 0.41860 0.42754 0.43216 0.43945 0.44463 0.46218 0.47482 0.47779 0.48921 0.49357 0.51138 0.51952 0.52947 0.53956 0.55103 0.56555 0.58078 0.60554 0.61046 0.62570 0.63308 0.63801 0.64040 0.65397 0.67934 0.68732 0.70946 0.72507 0.75453 0.76475 0.80369 0.83289 0.85442 0.87158 0.89577 0.90842 0.91664 0.92429 0.94491 0.95289 0.96626 0.97679 1.00485 1.00992 1.03200 1.03855 1.06289 1.08214 1.09515 1.11754 1.12854 1.13850 1.15534 1.16023 1.17333 1.18854 1.19766 1.20769 1.23337 1.26090 1.27154 1.31296 1.33424 1.33683 1.38836 1.43268 1.51822 1.52236 1.59507 22.31194 22.39198 22.53869 22.55870 22.56529 22.57488 22.59538 22.60992 22.64602 22.66189 22.68843 22.69251 22.71163 22.72774 22.78374 22.81361 31.55525 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 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 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 1.15944 0.83083 0.83215 0.77400 0.89859 0.91795 1.17728 0.03104 0.13099 0.38163 1.17434 0.81388 0.72070 0.72672 0.88172 0.83015 0.88904 0.06296 0.04235 0.15085 1.17439 0.81380 0.75000 0.44815 0.83790 0.82778 0.91513 0.01605 0.06767 -0.15049 1.17441 0.81387 0.75366 0.41519 0.84745 0.81847 0.91049 -0.02690 0.05512 -0.23179 1.17440 0.81388 0.75374 0.42486 0.85425 0.82887 0.89170 0.00237 0.05217 -0.07475 1.17437 0.81399 0.75095 0.55207 0.85956 0.83977 0.92030 0.14353 0.18029 0.14291 1.17428 0.81429 0.73293 0.69977 0.83847 0.91038 0.92853 0.12412 0.19662 0.21245 1.17429 0.81429 0.73328 0.69849 0.86499 0.88219 0.93059 0.14746 0.17119 0.22502 1.17439 0.81402 0.75160 0.55193 0.87285 0.82522 0.91549 0.13321 0.21966 0.19941 1.17438 0.81397 0.75231 0.55912 0.87861 0.80928 0.92585 0.10250 0.14455 0.19950 1.17440 0.81403 0.75275 0.54709 0.85669 0.83320 0.92069 0.17606 0.21165 0.12840 1.17418 0.81425 0.72094 0.74971 0.93479 0.92360 0.87467 0.25284 0.24423 0.16965 1.17440 0.81413 0.75173 0.53905 0.85334 0.82590 0.93039 0.10066 0.12850 0.14989 1.17442 0.81415 0.75456 0.53471 0.86276 0.83074 0.91110 0.17693 0.18476 -0.00197 1.17441 0.81414 0.75433 0.52596 0.87167 0.81348 0.91998 0.11033 0.14611 0.10240 1.17442 0.81412 0.75454 0.53024 0.86950 0.81696 0.91777 0.06959 0.19550 0.09214 1.17442 0.81416 0.75484 0.53973 0.88218 0.82004 0.89937 0.16931 0.19964 -0.00926 0.51369 0.29656 0.51191 0.20524 0.51284 0.23088 0.50952 0.30513 0.51353 0.26912 0.51338 0.26425 0.50884 0.30468 0.51304 0.22969 0.51654 0.24996 0.51553 0.23014 0.51723 0.25708 0.50866 0.23376 0.50897 0.26753 0.51213 0.26097 0.51673 0.25851 0.51637 0.25955 0.51637 0.25894 0.51609 0.25984 0.51595 0.25716 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 N 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 H H H -0.133907 -0.292722 0.299609 0.470037 0.278501 -0.377744 -0.631853 -0.641781 -0.457791 -0.360070 -0.414956 -0.858856 -0.267979 -0.242153 -0.232809 -0.234777 -0.244433 0.189750 0.282856 0.256272 0.185349 0.217349 0.222372 0.186475 0.257279 0.233498 0.254326 0.225686 0.257581 0.223497 0.226903 0.224756 0.224078 0.224696 0.224070 0.226893 0.00000 1.50181107e-01 2.07317075e-01 3.87099970e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3817 0.5269 0.9839 1.1796 -98.4778 -99.3874 -94.9921 -0.1919 0.9249 1.1319 -0.8587 -1.7682 2.6270 -0.1919 0.9249 1.1319 29.2955 -12.8703 -13.5153 4.2941 -46.5134 -2.5157 4.4236 -15.1972 -7.9684 1.9706 -3014.4004 -1540.9224 -950.2587 -56.3489 -156.8305 -41.4902 47.4908 -163.1246 81.7559 -710.5488 -616.0508 -421.8094 25.3126 -82.3067 -12.2211 0 -674.9009479 5.276E-9 2.176E-5 -0.6384452,-1.3146489,1.9530941,-0.1426513,0.6876762,0.841505 C01 [X(C16H19N1)] 0.1501811 0.2073171 0.3871 @ -0.000014583 -0.000032761 -0.000001992 0.000040957 0.000051580 -0.000036941 -0.000020372 -0.000077101 0.000060045 -0.000017829 -0.000027167 0.000028079 0.000019950 0.000040975 -0.000040855 -0.000056664 -0.000021608 -0.000049334 0.000024572 0.000001658 -0.000021803 -0.000012612 -0.000011553 -0.000034521 0.000004435 -0.000018156 -0.000004264 0.000038859 -0.000018578 -0.000006812 -0.000035334 -0.000014528 -0.000034872 -0.000005844 0.000007113 0.000055263 0.000041750 0.000026265 0.000026675 0.000008905 0.000003560 0.000043223 -0.000016249 -0.000001925 -0.000021107 -0.000012177 0.000013819 0.000012940 -0.000010673 0.000009206 -0.000006003 -0.000001284 -0.000000384 0.000015274 -0.000005676 0.000012777 0.000013898 -0.000009180 0.000000198 0.000003401 0.000004148 0.000003771 0.000013732 0.000003821 0.000001821 0.000019093 0.000004384 0.000000449 0.000017968 -0.000005419 0.000008296 0.000009412 0.000007355 -0.000000527 0.000010862 0.000014416 0.000003825 -0.000021674 0.000011029 0.000007633 -0.000001694 0.000004093 0.000008084 -0.000005924 0.000000871 0.000007834 -0.000016880 -0.000008452 -0.000006219 -0.000020381 0.000016009 -0.000003015 -0.000016216 -0.000000638 0.000006248 0.000011600 0.000007729 0.000007587 0.000009330 -0.000000542 -0.000000650 -0.000012534 -0.000006817 0.000009487 0.000002551 -0.000012938 0.000001986 0.000000459 206.1778999999999 AuxInfo=1/0/N:12,7,8,17,15,16,14,13,11,9,10,6,5,4,3,2,1/E:(2,3)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:36NCC3C3C3C3CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s1;s1;s4;s4;s5;s5;s6;s11s13;s9;s10;s15s16;s2;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000219138 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.1778999999999 0 1 AuxInfo=1/0/N:12,7,8,17,15,16,14,13,11,9,10,6,5,4,3,2,1/E:(2,3)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:36NCC3C3C3C3CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s1;s1;s4;s4;s5;s5;s6;s11s13;s9;s10;s15s16;s2;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27410.inp" -scrdir="/scratch/" chk=000219138-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 000219138 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 14 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 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 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 (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| 0.000315 0.000063 0.069128 0.022895 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.753665e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1170.9446860295 208 484 208 61 61 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 36 36 36 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 0 206.1778999999999 AuxInfo=1/0/N:12,7,8,17,15,16,14,13,11,9,10,6,5,4,3,2,1/E:(2,3)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:36NCC3C3C3C3CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s1;s1;s4;s4;s5;s5;s6;s11s13;s9;s10;s15s16;s2;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.499870 0.000000 2.507209 1.540415 0.000000 2.513249 1.538263 2.523438 0.000000 3.796795 2.582128 1.427993 3.319934 0.000000 2.871205 2.558543 1.417345 3.394761 2.456477 0.000000 1.480564 2.493539 3.839336 2.871865 5.044942 4.274336 0.000000 1.482548 2.460937 3.010270 3.825392 4.099571 3.258781 2.431397 0.000000 3.557586 2.562874 3.639265 1.416321 4.066850 4.713730 3.511133 4.750607 0.000000 3.169664 2.574027 3.080486 1.418470 3.978351 3.430993 3.510129 4.582757 2.439263 0.000000 4.919043 3.870901 2.447791 4.549468 1.418597 2.802800 6.270314 5.078671 5.362501 4.923986 0.000000 4.412280 3.026443 2.580654 3.528234 1.520608 3.867824 5.385590 4.723812 3.726794 4.506422 2.536628 0.000000 4.260693 3.867456 2.465439 4.613248 2.851823 1.410765 5.678803 4.442967 5.871083 4.506513 2.439664 4.371797 0.000000 5.119103 4.384074 2.844654 5.090636 2.472212 2.439760 6.547587 5.234533 6.146259 5.157592 1.412395 3.850350 1.412744 0.000000 4.758312 3.869655 4.813675 2.461994 5.174847 5.752541 4.519284 6.057531 1.414160 2.824206 6.345841 4.806804 6.826674 7.087480 0.000000 4.468255 3.872489 4.403731 2.457778 5.106023 4.754301 4.509682 5.920540 2.817517 1.411382 5.981081 5.435824 5.693150 6.249313 2.443932 0.000000 5.132232 4.385464 5.128004 2.847233 5.621692 5.773410 4.946062 6.557110 2.448280 2.452120 6.621304 5.567383 6.754878 7.136693 1.413041 1.415812 0.000000 2.145564 1.121180 2.170812 2.146140 2.706958 3.413141 2.846255 2.656163 2.578240 3.454339 4.098812 2.619605 4.602289 4.877537 3.990540 4.602644 4.821280 0.000000 2.474140 2.716116 2.157265 3.477855 3.436252 1.096056 3.755118 2.959995 4.874654 3.337135 3.898479 4.735138 2.187050 3.441058 5.865885 4.660512 5.781903 3.701446 0.000000 2.132376 2.760815 4.109073 2.519017 5.302728 4.521963 1.100956 3.393669 3.078162 2.875515 6.522237 5.623323 5.914536 6.791820 3.812943 3.640919 4.056106 3.271115 3.988003 0.000000 2.179801 2.819579 4.284480 3.212087 5.285116 4.983503 1.119688 2.771215 3.441082 4.153167 6.608236 5.325475 6.375574 7.082222 4.495982 5.054681 5.206553 2.722779 4.632681 1.798034 0.000000 2.112347 3.433486 4.610470 3.899596 5.893232 4.791218 1.104661 2.627479 4.592284 4.334934 7.029547 6.353981 6.146606 7.150591 5.520400 5.298568 5.831197 3.818938 4.082191 1.787240 1.798257 0.000000 2.121401 3.414791 3.964218 4.628537 5.129712 3.929472 2.652627 1.104415 5.576689 5.212753 6.017173 5.823792 5.049194 5.997813 6.806507 6.504191 7.210418 3.694379 3.375051 3.640822 3.099099 2.365047 0.000000 2.174769 2.793502 3.507037 4.153575 4.327068 4.079429 2.750220 1.119788 4.789788 5.164017 5.406829 4.612309 5.220208 5.797703 6.151073 6.441607 6.868658 2.512711 3.965275 3.780863 2.619088 3.042633 1.800343 0.000000 2.132395 2.688605 2.622231 4.164482 3.583770 2.664962 3.393826 1.101768 5.205977 4.830446 4.331933 4.432245 3.629246 4.365835 6.531044 6.230562 6.969897 2.948940 2.580558 4.238295 3.790866 3.630382 1.787890 1.798422 0.000000 3.752605 2.754874 3.897059 2.175948 4.146890 5.138748 3.667032 4.688143 1.097612 3.434002 5.515828 3.487484 6.295955 6.455940 2.178539 3.915074 3.441208 2.300114 5.373012 3.498463 3.276549 4.752405 5.566517 4.470683 5.180325 0.000000 3.078489 2.771192 2.907640 2.175502 3.978455 2.788953 3.676132 4.385492 3.431006 1.094856 4.718141 4.844146 3.790424 4.655047 3.919036 2.177129 3.443955 3.830565 2.530584 3.189374 4.520534 4.314201 4.906832 5.162556 4.487965 4.337560 0.000000 5.892318 4.750015 3.439193 5.344145 2.171528 3.899887 7.199400 6.001189 5.965283 5.779090 1.097087 2.715419 3.432537 2.173800 6.880743 6.722644 7.226250 4.805536 4.995536 7.447139 7.437548 8.003058 6.972668 6.200445 5.254957 6.022276 5.674595 0.000000 4.481395 2.997734 2.917333 3.002094 2.183062 4.241189 5.236165 5.090770 2.904763 3.977637 3.266375 1.106207 4.889521 4.497624 3.827301 4.696770 4.637767 2.641769 4.997720 5.278006 5.147878 6.285879 6.172457 5.001384 4.990729 2.737853 4.530251 3.475296 0.000000 4.219196 3.008947 2.916285 3.770944 2.191303 4.252936 5.087981 4.298811 3.858706 4.960348 3.290702 1.107252 4.912340 4.526099 5.080464 5.961713 6.017061 2.250668 4.998487 5.490818 4.846115 6.017453 5.394963 3.948664 4.112914 3.346944 5.328312 3.502202 1.779339 0.000000 5.483553 4.115703 3.486352 4.555688 2.172065 4.628465 6.485944 5.698331 4.661950 5.437020 2.613231 1.103427 4.852554 4.025002 5.605864 6.268791 6.346236 3.700537 5.591744 6.720784 6.400929 7.444901 6.792824 5.548708 5.297347 4.392342 5.749977 2.322285 1.785297 1.784113 0.000000 4.883610 4.735332 3.454729 5.431531 3.947793 2.177377 6.252737 5.012871 6.755238 5.129065 3.437215 5.467784 1.095997 2.182381 7.647970 6.254707 7.435552 5.548555 2.524100 6.469360 7.054571 6.570746 5.424606 5.898102 4.192433 7.248206 4.252678 4.343235 5.965235 5.989678 5.927045 0.000000 6.182535 5.480042 3.940646 6.145639 3.460175 3.437628 7.619636 6.229270 7.178464 6.127077 2.178856 4.715278 2.183719 1.096033 8.059984 7.140003 8.046954 5.953035 4.356116 7.858289 8.169478 8.185918 6.938016 6.792848 5.299996 7.494617 5.578984 2.502117 5.385843 5.418289 4.690836 2.523077 0.000000 5.638575 4.740880 5.721624 3.451483 5.939211 6.754797 5.276543 6.857801 2.178760 3.920201 7.122415 5.331934 7.814412 7.978078 1.096011 3.439573 2.179726 4.660916 6.907226 4.610783 5.062582 6.267672 7.616491 6.812172 7.375115 2.505768 5.015024 7.549125 4.294582 5.523465 6.031547 8.674283 8.935775 0.000000 5.203093 4.747878 5.103189 3.448083 5.834106 5.196381 5.265570 6.645544 3.913611 2.175161 6.538443 6.317092 5.987673 6.617468 3.437833 1.096100 2.180096 5.577566 5.017592 4.359753 5.929617 5.921319 7.135405 7.277911 6.901058 5.011165 2.505025 7.292450 5.624401 6.916765 7.098882 6.389255 7.416108 4.346826 0.000000 6.194374 5.481402 6.187311 3.943170 6.621152 6.785113 5.918913 7.631301 3.443062 3.445322 7.553718 6.515620 7.701000 8.053971 2.181205 2.183656 1.095939 5.894393 6.779019 4.966847 6.156577 6.750322 8.251104 7.938850 8.057486 4.348137 4.349562 8.101402 5.535217 6.999269 7.218373 8.337589 8.912928 2.514628 2.513986 0.000000 C16H19N 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 0 206.1778999999999 AuxInfo=1/0/N:12,7,8,17,15,16,14,13,11,9,10,6,5,4,3,2,1/E:(2,3)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:36NCC3C3C3C3CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s1;s1;s4;s4;s5;s5;s6;s11s13;s9;s10;s15s16;s2;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6359700 0.3672652 0.3088372 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= 9870 NPrTT= 49869 LenC2= 9240 LenP2D= 30614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.49D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 205 205 205 205 205 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -674.626496794073 -674.732192230792 -0.105695436719 -674.896567151536 -0.164374920743 -674.893745007031 0.002822144505 -674.900644336721 -0.006899329690 -674.900948509764 -0.000304173043 -674.900964488805 -0.000015979042 -674.900966338273 -0.000001849468 -674.900894631225 0.000071707048 -674.900895091913 -0.000000460687 -674.900894949141 0.000000142772 -674.900895181376 -0.000000232235 -674.900895191108 -0.000000009732 -674.900895191308 -0.000000000201 -674.900895191408 -0.000000000099 -674.900895191402 0.000000000005 -674.900895191 16 6.712405269436e+02 -3.908256291146e+03 1.391170182982e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812792. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.97D-15 1.00D-09 XBig12= 3.11D+02 8.35D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.97D-15 1.00D-09 XBig12= 5.80D+01 1.18D+00. 108 vectors produced by pass 2 Test12= 8.97D-15 1.00D-09 XBig12= 2.22D-01 4.17D-02. 108 vectors produced by pass 3 Test12= 8.97D-15 1.00D-09 XBig12= 3.75D-05 5.19D-04. 62 vectors produced by pass 4 Test12= 8.97D-15 1.00D-09 XBig12= 8.26D-09 8.28D-06. 3 vectors produced by pass 5 Test12= 8.97D-15 1.00D-09 XBig12= 5.74D-13 4.94D-08. 3 vectors produced by pass 6 Test12= 8.97D-15 1.00D-09 XBig12= 5.37D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 500 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.094 -3.156 151.237 13.246 -4.470 165.213 334.332 -7.656 254.039 40.821 -18.143 348.398 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2807.600S 2017-11-28T09:35:39.000+01:00 -13.99005 -9.93393 -9.91245 -9.90856 -9.90530 -9.90468 -9.90425 -9.90387 -9.90384 -9.90357 -9.90276 -9.89939 -9.89688 -9.89535 -9.89495 -9.89005 -9.88730 -0.83753 -0.77494 -0.76830 -0.70430 -0.68861 -0.67237 -0.66672 -0.62755 -0.62258 -0.60541 -0.55181 -0.54253 -0.53443 -0.51876 -0.49744 -0.45873 -0.44370 -0.42962 -0.41623 -0.40636 -0.39671 -0.38976 -0.38713 -0.38074 -0.37047 -0.36957 -0.35588 -0.34839 -0.34231 -0.33589 -0.33469 -0.32665 -0.32238 -0.31331 -0.30494 -0.29915 -0.29260 -0.28784 -0.28102 -0.22505 -0.22325 -0.21140 -0.20381 -0.16288 -0.04371 -0.03630 -0.02628 -0.02253 0.07822 0.08837 0.09375 0.09621 0.10244 0.10542 0.11624 0.12002 0.12482 0.13546 0.13760 0.14168 0.14304 0.14632 0.15184 0.15445 0.16108 0.16181 0.17239 0.18068 0.18560 0.19421 0.19878 0.20214 0.20860 0.21771 0.22363 0.22957 0.23682 0.24424 0.25503 0.25615 0.26190 0.26863 0.28313 0.28667 0.28809 0.29384 0.30241 0.30728 0.31324 0.32536 0.33558 0.34075 0.34426 0.35696 0.36167 0.36491 0.37312 0.37616 0.37872 0.38616 0.39462 0.39645 0.40226 0.40803 0.41386 0.41863 0.42757 0.43216 0.43950 0.44463 0.46219 0.47485 0.47778 0.48921 0.49356 0.51140 0.51952 0.52948 0.53956 0.55104 0.56554 0.58075 0.60559 0.61048 0.62572 0.63308 0.63803 0.64040 0.65397 0.67932 0.68731 0.70946 0.72508 0.75454 0.76476 0.80370 0.83290 0.85440 0.87158 0.89576 0.90843 0.91664 0.92429 0.94492 0.95290 0.96626 0.97678 1.00485 1.00993 1.03199 1.03854 1.06287 1.08215 1.09516 1.11755 1.12852 1.13849 1.15534 1.16022 1.17333 1.18854 1.19766 1.20767 1.23334 1.26090 1.27153 1.31295 1.33423 1.33683 1.38837 1.43267 1.51823 1.52236 1.59504 22.31195 22.39199 22.53870 22.55870 22.56529 22.57489 22.59538 22.60992 22.64602 22.66189 22.68843 22.69251 22.71163 22.72774 22.78374 22.81361 31.55526 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 N 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 H H H -0.133847 -0.292773 0.299636 0.470149 0.278459 -0.377606 -0.631729 -0.641898 -0.458025 -0.360024 -0.414948 -0.858868 -0.267969 -0.242137 -0.232821 -0.234693 -0.244420 0.189702 0.282847 0.256246 0.185347 0.217305 0.222395 0.186501 0.257314 0.233498 0.254316 0.225666 0.257558 0.223496 0.226902 0.224740 0.224050 0.224697 0.224047 0.226889 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 N C C C C C C C C C C C C C C C C -0.133847 -0.103072 0.299636 0.470149 0.278459 -0.094759 0.027169 0.024311 -0.224527 -0.105708 -0.189281 -0.150913 -0.043229 -0.018087 -0.008125 -0.010646 -0.017531 0.00000 2.27205249e-01 1.06637623e-01 3.90394717e-01 2.01093622e+02 -3.15555785e+00 1.51237173e+02 1.32464416e+01 -4.47003298e+00 1.65212838e+02 -15.8484 -6.6174 -0.0004 0.0006 0.0007 6.1618 33.6446 55.1678 63.4819 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.5391 55.0936 63.4673 88.4422 105.2243 136.2277 163.9660 190.7049 224.4459 236.1962 241.8496 250.7364 286.8265 307.3098 331.7570 356.3666 404.3586 413.3880 454.0308 472.3258 504.0594 526.0770 551.7150 608.8958 619.2854 640.4672 704.4126 736.3062 757.2354 761.9569 789.4989 820.7122 852.6023 854.4245 858.3176 889.5736 927.6214 968.5346 975.6124 987.2876 990.8593 994.3037 1007.1015 1011.9412 1027.2850 1032.9172 1043.3610 1046.3257 1080.6318 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