Gaussian 09 GINC-KIMIK2077 CBGUSER 000255435 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.1548999999998 0 1 AuxInfo=1/0/N:17,19,16,20,13,14,12,21,18,15,22,10,11,7,9,8,6,5,4,2,3,1/CRV:2.3,4.3,8.3,9.3,11.3,14.2,15.2,16.2/rA:38OOOOONN2N2N2NNCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s2s12;s3s13;s1s6s14;s4s12;s5s16;s6s8;s6s7;s7s18;s9s10s20;s8s9s11;s12;s13;s14;s15;s16;s17;s17;s2;s3;s19;s4;s5;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6702.inp" -scrdir="/scratch/" chk=000255435.chk nprocshared=4 mem=3GB #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 000255435 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 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 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 R39 R40 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 19 20 12 15 13 30 14 31 16 33 17 34 15 18 19 19 20 18 22 21 22 21 35 36 22 37 38 13 16 23 14 24 15 25 26 17 27 28 29 20 32 21 1.4554 1.4388 1.4103 1.0045 1.4306 0.9825 1.4355 0.9876 1.4419 0.9763 1.4709 1.4037 1.4506 1.3285 1.4071 1.3669 1.3923 1.377 1.39 1.3684 1.0095 1.0077 1.3804 1.0076 1.009 1.5474 1.5435 1.11 1.5536 1.1166 1.5503 1.112 1.1205 1.537 1.116 1.1054 1.1044 1.4396 1.0808 1.427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 14 16 17 15 15 18 19 18 21 21 21 35 22 22 37 1 1 1 13 13 16 2 2 2 12 12 14 3 3 3 13 13 15 1 1 1 6 6 14 4 4 4 12 12 17 5 5 5 16 16 28 6 6 8 6 6 7 7 7 18 9 9 10 8 8 9 1 2 3 4 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 30 31 33 34 18 19 19 20 22 22 35 36 36 37 38 38 13 16 23 16 23 23 12 14 24 14 24 24 13 15 25 15 25 25 6 14 26 14 26 26 12 17 27 17 27 27 16 28 29 28 29 29 8 20 20 7 32 32 18 21 21 10 20 20 9 11 11 111.8014 110.852 110.1824 109.0894 110.1003 129.0054 124.672 105.6545 105.9571 113.206 118.1065 120.1627 120.9938 118.8434 120.3558 119.5781 118.1134 108.2766 104.5658 105.8905 112.5992 112.0212 112.8675 111.9228 110.8708 103.5714 105.1972 112.1601 113.3126 110.9919 103.459 110.0473 106.127 111.7915 114.0876 106.5536 108.0774 106.1055 113.6041 109.611 112.4295 104.6724 110.4536 108.3083 111.2475 111.6626 110.3231 103.6144 110.23 108.7374 111.3509 112.1749 110.4982 129.822 105.6764 124.4744 112.3009 120.8386 126.853 110.366 131.9092 117.7246 118.1987 119.3789 122.4222 127.0839 116.7938 116.1083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 15 15 15 12 12 12 30 30 30 31 31 31 33 33 33 34 34 34 18 18 18 19 19 19 15 15 19 19 15 15 18 18 20 20 19 19 22 22 18 18 22 22 21 21 35 35 36 36 37 37 38 38 1 1 1 16 16 16 23 23 23 1 1 1 13 13 13 23 23 23 2 2 2 12 12 12 24 24 24 3 3 3 13 13 13 25 25 25 4 4 4 12 12 12 27 27 27 6 6 8 8 7 7 18 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 12 12 12 15 15 15 13 13 13 14 14 14 16 16 16 17 17 17 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 20 20 18 18 22 22 21 21 22 22 21 21 21 21 22 22 22 22 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 13 16 23 6 14 26 12 14 24 13 15 25 12 17 27 16 28 29 1 14 26 1 14 26 8 20 8 20 7 32 7 32 6 32 18 21 6 20 9 11 10 20 8 11 9 20 9 20 8 9 8 9 2 14 24 2 14 24 2 14 24 4 17 27 4 17 27 4 17 27 3 15 25 3 15 25 3 15 25 1 6 26 1 6 26 1 6 26 5 28 29 5 28 29 5 28 29 7 21 7 21 9 10 9 10 -4.3232 115.9388 -124.6265 122.2024 -0.2392 -121.0366 62.6886 -54.4323 -176.2853 73.9082 -172.6546 -50.3748 -169.61 -49.7771 71.1438 171.2837 52.0426 -69.2288 -71.6146 47.2773 173.984 97.6382 -143.4699 -16.7632 -9.025 172.838 -179.8605 2.0025 -173.4889 7.4383 -2.1442 178.783 1.2777 -179.7171 0.0589 179.8705 -177.2991 0.525 -1.7972 176.7805 179.5477 -0.5832 1.8803 -176.7058 179.7798 -0.085 -0.3703 179.7649 8.9793 -172.2842 172.784 -8.4796 -113.5188 6.9636 130.5663 131.3715 -108.146 15.4566 2.8799 123.3624 -113.0349 -174.4297 66.2704 -57.4681 -57.0989 -176.3988 59.8627 70.9495 -48.3503 -172.0889 -134.0159 114.2405 -10.7295 104.8109 -6.9326 -131.9026 -18.0546 -129.7982 105.2318 -112.2798 129.705 4.4914 4.6334 -113.3818 121.4046 128.1764 10.1612 -115.0524 71.0224 -170.5089 -46.0831 -173.1879 -54.7192 69.7066 -48.6907 69.778 -165.7962 -1.3636 178.7947 -179.628 0.5303 179.7027 -0.434 -0.4967 179.3666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 228 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= 13530 NPrTT= 69888 LenC2= 11716 LenP2D= 37316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.22D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00275 0.00303 0.00512 0.00848 0.01006 0.01094 0.01143 0.01234 0.01572 0.01680 0.01682 0.01790 0.01831 0.01862 0.01901 0.01949 0.01951 0.02109 0.02110 0.02995 0.03052 0.03646 0.03998 0.04166 0.04318 0.04956 0.05018 0.05219 0.05428 0.05696 0.05914 0.06011 0.06017 0.06488 0.06809 0.07158 0.07522 0.07831 0.08668 0.10803 0.11504 0.13291 0.14497 0.15236 0.15768 0.15959 0.16000 0.16001 0.16005 0.16133 0.16184 0.16545 0.16930 0.18554 0.19535 0.19754 0.22441 0.23667 0.24117 0.24713 0.24765 0.24959 0.24982 0.25107 0.25124 0.25619 0.26783 0.28203 0.28523 0.29067 0.30907 0.31625 0.31982 0.32254 0.32280 0.32600 0.33121 0.33190 0.33562 0.34470 0.35866 0.36159 0.36660 0.37202 0.39326 0.39707 0.39997 0.40466 0.41620 0.43855 0.44223 0.45327 0.45896 0.46068 0.46120 0.46325 0.46374 0.48200 0.49118 0.50026 0.50360 0.51076 0.51308 0.52047 0.56763 0.59793 1.39711 RFO step: Lambda=-2.26186814D-06. 1 2 3 0.00222758 0.00000351 0.00000000 0.00000402 0.00000323 0.00000323 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 R39 R40 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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.82495 2.78751 2.72998 1.96601 2.78352 1.87142 2.77938 1.88020 2.79689 1.86746 2.76969 2.64155 2.67616 2.53150 2.66398 2.56987 2.60258 2.58418 2.59868 2.58494 1.92343 1.92269 2.59691 1.92279 1.91941 2.92829 2.91081 2.08532 2.95342 2.08527 2.94029 2.09157 2.08962 2.89567 2.09681 2.09088 2.09848 2.67633 2.05588 2.69896 1.90629 1.91868 1.90069 1.84795 1.92323 2.23928 2.18958 1.84960 1.81598 1.97802 2.06828 2.08596 2.08369 2.11352 2.09595 2.07133 2.11586 1.84733 1.89808 1.86549 1.99015 1.92126 1.93519 1.97660 1.95586 1.86421 1.79256 1.92202 1.95442 1.97316 1.81592 1.93570 1.84079 1.92773 1.96670 1.90050 1.86817 1.91437 2.02839 1.86318 1.88784 1.86339 1.91249 1.91690 1.95253 1.91537 1.90284 1.82625 1.94901 1.92640 1.92312 1.91879 1.91848 2.25160 1.84240 2.18915 1.97594 2.11776 2.18948 1.94072 2.30704 2.03540 2.07689 2.08678 2.11951 2.20872 2.03789 2.03657 -0.42752 1.71767 -2.47532 2.32871 0.12283 -1.92141 1.24763 -0.77037 -2.91676 0.93809 2.92616 -1.23808 -2.84580 -0.72807 1.36176 -3.06882 1.13428 -1.00537 -1.14970 0.96061 3.06793 1.87264 -2.30023 -0.19291 -0.09387 3.05585 -3.13450 0.01523 -3.05927 0.08421 -0.01494 3.12854 0.00759 -3.13599 0.00265 3.13565 -3.13130 0.00068 -0.00534 3.13475 -3.14110 -0.00087 0.00557 -3.13453 3.13747 -0.00273 0.00086 -3.13935 -0.00615 3.13410 -3.13744 0.00281 -1.56693 0.54599 2.63029 2.63062 -1.53964 0.54466 0.44305 2.55597 -1.64291 -3.03991 1.15116 -0.96329 -0.98320 -3.07531 1.09343 1.19698 -0.89513 -3.00958 -2.65042 1.65978 -0.46992 1.50570 -0.46729 -2.59698 -0.55589 -2.52888 1.62461 -1.85515 2.30055 0.20647 0.22551 -1.90197 2.28713 2.32987 0.20239 -1.89169 0.96236 3.05981 -1.10626 3.02544 -1.16029 0.95682 -1.13606 0.96139 3.07850 -0.01158 3.13713 3.13776 0.00329 -3.13574 0.00445 -0.00311 3.13709 -0.00003 0.00016 -0.00016 0.00021 0.00004 -0.00016 0.00000 -0.00024 0.00000 -0.00003 -0.00014 0.00002 0.00003 0.00002 -0.00002 -0.00012 0.00003 -0.00002 0.00000 0.00002 0.00008 0.00006 -0.00010 0.00007 0.00002 0.00008 -0.00005 -0.00007 -0.00003 -0.00006 0.00006 -0.00016 -0.00010 0.00000 -0.00010 0.00009 -0.00004 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00013 -0.00014 0.00004 0.00035 -0.00024 -0.00011 -0.00003 0.00007 0.00001 -0.00001 0.00002 -0.00001 -0.00005 0.00002 0.00002 0.00005 -0.00007 0.00000 0.00006 -0.00003 -0.00002 0.00005 0.00002 -0.00006 -0.00004 0.00003 0.00000 -0.00008 -0.00004 0.00004 0.00008 0.00001 -0.00001 0.00000 -0.00006 0.00001 0.00010 -0.00004 -0.00001 -0.00014 -0.00003 0.00010 0.00021 -0.00008 -0.00005 -0.00015 0.00002 0.00006 0.00007 0.00001 -0.00001 -0.00006 0.00008 -0.00002 0.00008 -0.00001 -0.00007 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00007 0.00006 0.00000 0.00000 0.00007 0.00001 0.00010 0.00001 0.00005 0.00007 0.00008 0.00011 -0.00001 0.00002 0.00001 -0.00014 0.00001 -0.00002 0.00004 0.00003 -0.00001 0.00008 0.00006 0.00009 0.00004 0.00003 0.00005 0.00002 -0.00006 0.00007 -0.00001 -0.00010 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-0.00093 -0.00062 0.00396 0.00296 0.00184 0.00084 -0.00229 -0.00047 -0.00103 0.00079 2.82475 2.78812 2.73000 1.96640 2.78326 1.87118 2.77947 1.87977 2.79687 1.86745 2.76915 2.64163 2.67609 2.53163 2.66403 2.56963 2.60260 2.58414 2.59867 2.58496 1.92355 1.92278 2.59673 1.92288 1.91942 2.92826 2.91076 2.08517 2.95326 2.08511 2.94028 2.09128 2.08943 2.89535 2.09661 2.09112 2.09840 2.67623 2.05593 2.69896 1.90633 1.91843 1.90153 1.84754 1.92330 2.23992 2.18920 1.84933 1.81581 1.97816 2.06839 2.08584 2.08378 2.11355 2.09570 2.07140 2.11606 1.84756 1.89799 1.86524 1.99066 1.92090 1.93513 1.97642 1.95627 1.86376 1.79252 1.92264 1.95407 1.97247 1.81571 1.93602 1.84098 1.92804 1.96674 1.90079 1.86792 1.91392 2.02830 1.86341 1.88809 1.86302 1.91244 1.91749 1.95331 1.91474 1.90254 1.82566 1.94916 1.92654 1.92339 1.91852 1.91873 2.25132 1.84262 2.18923 1.97619 2.11787 2.18912 1.94070 2.30717 2.03530 2.07695 2.08678 2.11945 2.20848 2.03810 2.03660 -0.42676 1.71912 -2.47413 2.32774 0.12195 -1.92220 1.24943 -0.76868 -2.91460 0.93889 2.92675 -1.23741 -2.85242 -0.73401 1.35579 -3.06654 1.13652 -1.00366 -1.14964 0.96050 3.06825 1.87252 -2.30052 -0.19278 -0.09355 3.05395 -3.13399 0.01351 -3.06033 0.08566 -0.01609 3.12989 0.01105 -3.13514 -0.00191 3.13230 -3.13345 0.00116 -0.00713 3.13607 3.14023 -0.00095 0.00720 -3.13600 3.13857 -0.00345 0.00189 -3.14013 -0.00628 3.13677 -3.14026 0.00278 -1.56764 0.54566 2.62983 2.62958 -1.54030 0.54387 0.44199 2.55530 -1.64372 -3.03950 1.15142 -0.96273 -0.98224 -3.07450 1.09453 1.19780 -0.89447 -3.00862 -2.65109 1.65958 -0.47046 1.50504 -0.46747 -2.59751 -0.55709 -2.52961 1.62354 -1.85371 2.30188 0.20738 0.22617 -1.90144 2.28725 2.33105 0.20344 -1.89105 0.96196 3.05939 -1.10637 3.02503 -1.16073 0.95670 -1.13697 0.96046 3.07788 -0.00762 3.14009 3.13961 0.00413 -3.13804 0.00399 -0.00414 3.13788 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000350 0.000070 0.008729 0.002227 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.897544e-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 R39 R40 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 19 20 12 15 13 30 14 31 16 33 17 34 15 18 19 19 20 18 22 21 22 21 35 36 22 37 38 13 16 23 14 24 15 25 26 17 27 28 29 20 32 21 1.4949 1.4751 1.4446 1.0404 1.473 0.9903 1.4708 0.995 1.48 0.9882 1.4657 1.3979 1.4162 1.3396 1.4097 1.3599 1.3772 1.3675 1.3752 1.3679 1.0178 1.0174 1.3742 1.0175 1.0157 1.5496 1.5403 1.1035 1.5629 1.1035 1.5559 1.1068 1.1058 1.5323 1.1096 1.1064 1.1105 1.4163 1.0879 1.4282 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0 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 12 13 14 16 17 15 15 18 19 18 21 21 21 35 22 22 37 1 1 1 13 13 16 2 2 2 12 12 14 3 3 3 13 13 15 1 1 1 6 6 14 4 4 4 12 12 17 5 5 5 16 16 28 6 6 8 6 6 7 7 7 18 9 9 10 8 8 9 1 2 3 4 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 30 31 33 34 18 19 19 20 22 22 35 36 36 37 38 38 13 16 23 16 23 23 12 14 24 14 24 24 13 15 25 15 25 25 6 14 26 14 26 26 12 17 27 17 27 27 16 28 29 28 29 29 8 20 20 7 32 32 18 21 21 10 20 20 9 11 11 109.2225 109.9323 108.9015 105.8798 110.1929 128.3013 125.4536 105.9744 104.0478 113.3322 118.5038 119.5168 119.3869 121.0956 120.0893 118.6783 121.2296 105.844 108.7522 106.8847 114.0272 110.0802 110.8782 113.2508 112.0623 106.8111 102.7062 110.1235 111.9799 113.0537 104.0448 110.9075 105.4692 110.4509 112.6836 108.8907 107.0382 109.6852 116.2182 106.7526 108.1654 106.7644 109.5775 109.8301 111.8716 109.7427 109.0249 104.6362 111.6703 110.3746 110.1868 109.9388 109.9208 129.0073 105.5618 125.4292 113.2132 121.339 125.4477 111.1948 132.1839 116.6197 118.9971 119.5636 121.4393 126.5506 116.7627 116.6867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 15 15 15 12 12 12 30 30 30 31 31 31 33 33 33 34 34 34 18 18 18 19 19 19 15 15 19 19 15 15 18 18 20 20 19 19 22 22 18 18 22 22 21 21 35 35 36 36 37 37 38 38 1 1 1 16 16 16 23 23 23 1 1 1 13 13 13 23 23 23 2 2 2 12 12 12 24 24 24 3 3 3 13 13 13 25 25 25 4 4 4 12 12 12 27 27 27 6 6 8 8 7 7 18 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 12 12 12 15 15 15 13 13 13 14 14 14 16 16 16 17 17 17 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 20 20 18 18 22 22 21 21 22 22 21 21 21 21 22 22 22 22 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 13 16 23 6 14 26 12 14 24 13 15 25 12 17 27 16 28 29 1 14 26 1 14 26 8 20 8 20 7 32 7 32 6 32 18 21 6 20 9 11 10 20 8 11 9 20 9 20 8 9 8 9 2 14 24 2 14 24 2 14 24 4 17 27 4 17 27 4 17 27 3 15 25 3 15 25 3 15 25 1 6 26 1 6 26 1 6 26 5 28 29 5 28 29 5 28 29 7 21 7 21 9 10 9 -24.4953 98.415 -141.8253 133.4253 7.0376 -110.0886 71.4839 -44.1387 -167.1179 53.7487 167.6564 -70.937 -163.0523 -41.7155 78.0229 -175.8306 64.9897 -57.6036 -65.8732 55.0388 175.7795 107.2944 -131.7936 -11.0529 -5.3786 175.0872 -179.5933 0.8725 -175.2835 4.825 -0.8563 179.2523 0.4349 -179.6789 0.1518 179.6597 -179.4105 0.0388 -0.3062 179.6082 180.0282 -0.0498 0.3191 -179.5954 179.7641 -0.1564 0.0491 -179.8713 -0.3525 179.5706 -179.762 0.1611 -89.7786 31.2827 150.7047 150.7236 -88.2151 31.2069 25.3849 146.4462 -94.1318 -174.1742 65.9565 -55.1925 -56.333 -176.2022 62.6487 68.5821 -51.2872 -172.4362 -151.8578 95.0984 -26.9243 86.2703 -26.7735 -148.7962 -31.8504 -144.8941 93.0832 -106.2924 131.8117 11.8296 12.921 -108.9749 131.0429 133.4919 11.596 -108.3861 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 0 296.1548999999998 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0.08644 0.17678 0.18403 1.17430 0.81407 0.76732 0.24906 0.89068 0.82769 0.86366 0.04120 0.10824 0.00888 1.17444 0.81418 0.78019 0.42787 0.83211 0.86520 0.86057 0.11167 0.19904 0.14160 1.17417 0.81406 0.74673 0.39778 0.90347 0.89050 0.85528 0.07729 0.17452 0.11688 1.17443 0.81407 0.77885 0.24434 0.86806 0.81268 0.86215 0.02921 0.16593 0.05794 1.17447 0.81434 0.78146 0.24280 0.86268 0.80771 0.83945 0.23816 0.17168 0.04174 0.51205 0.23144 0.50615 0.20334 0.51018 0.20753 0.50519 0.24524 0.50947 0.24985 0.51368 0.25818 0.51533 0.27572 0.46329 0.17076 0.48927 0.15867 0.51434 0.21697 0.48238 0.15347 0.49418 0.15350 0.49112 0.16546 0.49235 0.17902 0.49500 0.17714 0.49291 0.17886 1.6284 1.2394 0.9856 2.2714 -115.4899 -119.1626 -118.5474 2.8980 -11.5437 3.7727 2.2434 -1.4293 -0.8141 2.8980 -11.5437 3.7727 118.9000 -13.6638 24.6981 -22.5172 48.1514 45.9933 -16.4264 24.5709 -11.4431 -51.5468 -5432.9515 -1081.5344 -1538.9218 56.6109 416.5255 -26.6203 154.2459 161.7009 58.8846 -1195.6952 -1309.4704 -320.6484 206.2030 84.1882 -12.5522 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 0 296.1548999999998 AuxInfo=1/0/N:17,19,16,20,13,14,12,21,18,15,22,10,11,7,9,8,6,5,4,2,3,1/CRV:2.3,4.3,8.3,9.3,11.3,14.2,15.2,16.2/rA:38OOOOONN2N2N2NNCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s2s12;s3s13;s1s6s14;s4s12;s5s16;s6s8;s6s7;s7s18;s9s10s20;s8s9s11;s12;s13;s14;s15;s16;s17;s17;s2;s3;s19;s4;s5;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.194678 0.000000 3.265512 3.744929 0.000000 3.732568 3.979449 3.877698 0.000000 4.356334 6.127863 5.240773 2.730989 0.000000 2.392482 3.765852 3.582492 5.775376 6.604149 0.000000 4.443045 5.767583 5.661984 8.033011 8.570926 2.301214 0.000000 3.410403 2.631743 4.790352 6.072311 7.552856 2.489247 3.638065 0.000000 5.564600 4.943752 7.040309 8.490942 9.805293 4.113851 3.780320 2.458371 0.000000 6.591670 6.843013 8.040172 10.006157 10.900626 4.679221 3.090787 4.217138 2.356848 0.000000 5.464422 3.658506 6.776077 7.459889 9.226311 4.816616 5.491126 2.343017 2.340300 4.697065 0.000000 1.494900 2.501121 3.163610 2.417177 3.783053 3.545265 5.743456 3.849858 6.216794 7.623148 5.533542 0.000000 2.429160 1.444643 2.532826 2.917729 4.968620 3.485925 5.741071 3.386470 5.840788 7.426576 4.947001 1.549584 0.000000 2.437583 2.495141 1.472973 3.930950 5.518760 2.565945 4.782541 3.337836 5.653751 6.850936 5.325021 2.430879 1.562882 0.000000 1.475086 3.278884 2.388086 4.432021 5.303300 1.465659 3.698546 3.165289 5.276814 6.113856 5.445201 2.421283 2.482081 1.555935 0.000000 2.467355 3.813790 3.289219 1.470784 2.384255 4.637603 6.819460 5.351268 7.718355 8.990639 7.060125 1.540334 2.591827 3.243934 3.285013 0.000000 3.017081 4.987856 4.624548 2.453890 1.480050 5.358178 7.309448 6.183073 8.377128 9.496598 7.857127 2.545424 3.944724 4.550779 4.162521 1.532322 0.000000 3.129462 3.521362 4.534271 6.371741 7.477544 1.397851 2.331679 1.359914 2.738585 3.691646 3.543100 4.039401 3.795092 3.242523 2.577167 5.395173 6.126935 0.000000 3.446623 5.177204 4.494520 6.949832 7.405630 1.416162 1.339615 3.582742 4.524125 4.335766 5.774491 4.780838 4.853610 3.777972 2.561554 5.695274 6.224092 2.247018 0.000000 4.271543 4.902955 5.667556 7.720312 8.605655 2.240980 1.409718 2.467411 2.416014 2.439057 4.102660 5.359756 5.200871 4.508620 3.677916 6.655499 7.250064 1.416255 2.167639 0.000000 5.396356 5.475985 6.859551 8.695073 9.731382 3.576758 2.594452 2.849536 1.367489 1.367891 3.591430 6.331620 6.084678 5.596064 4.947109 7.737690 8.323966 2.420383 3.580064 1.428228 0.000000 4.697380 3.616647 6.113025 7.277213 8.795071 3.644676 4.118272 1.377228 1.375160 3.605915 1.374225 5.104027 4.628690 4.666609 4.513348 6.633070 7.392618 2.286854 4.465879 2.728621 2.357100 0.000000 2.100166 2.567870 4.228530 2.746856 4.058609 4.117522 6.156521 3.892695 6.118261 7.686473 5.216486 1.103502 2.189317 3.345927 3.265317 2.191318 2.742894 4.316184 5.359311 5.604652 6.394747 4.968603 0.000000 3.347226 2.055909 2.654090 2.443615 4.886075 4.507122 6.773537 4.382075 6.809280 8.462484 5.706827 2.189854 1.103479 2.225138 3.394531 2.663554 4.134859 4.855296 5.838912 6.256069 7.116923 5.552431 2.762205 0.000000 3.293409 2.569696 2.135007 4.869009 6.615160 2.656962 4.601772 3.029099 5.151463 6.380244 4.865330 3.359810 2.208265 1.106809 2.230293 4.311543 5.626585 3.015477 3.807769 4.192550 5.146991 4.215970 4.122329 2.796189 0.000000 2.120736 4.287484 2.303484 4.733429 5.191227 2.074898 3.926963 4.199691 6.154348 6.687712 6.511199 3.092003 3.289681 2.171743 1.105780 3.496172 4.247228 3.415829 2.616220 4.272223 5.644228 5.514799 4.039800 4.015574 2.870694 0.000000 2.673240 4.262525 2.597542 2.121700 2.651328 4.493532 6.646108 5.630240 7.991698 9.076835 7.541996 2.181395 2.866738 2.991516 3.046017 1.109584 2.165103 5.469439 5.413763 6.665506 7.866048 6.979969 3.101188 2.901928 4.083522 2.939230 0.000000 2.732924 5.334504 4.708805 3.414793 2.150391 4.917802 6.663524 6.065038 8.114200 8.984775 7.904940 2.850771 4.303264 4.605152 3.858145 2.177696 1.106446 5.789511 5.581186 6.764485 7.899676 7.272616 3.139522 4.707785 5.666824 3.798268 2.472084 0.000000 3.369428 4.974683 5.386644 2.737214 2.137312 5.755674 7.652391 6.189078 8.290593 9.550198 7.603960 2.754642 4.196289 5.072776 4.703350 2.177541 1.110467 6.306693 6.694338 7.435356 8.369308 7.277552 2.487817 4.412351 6.081344 4.990309 3.088849 1.815110 0.000000 3.011894 1.040368 4.025494 4.734770 6.589215 3.082963 4.884982 1.594309 3.936304 5.810092 2.916473 2.812866 2.047952 2.591512 2.989173 4.289066 5.319897 2.578680 4.451545 3.922687 4.442551 2.639847 2.850380 2.928227 2.497543 4.077874 4.681642 5.468951 5.303893 0.000000 3.994708 3.819371 0.990311 3.768330 5.478721 4.423206 6.518828 5.277035 7.563090 8.728968 7.046984 3.556721 2.672120 2.023718 3.260983 3.564810 5.012336 5.221095 5.407918 6.411112 7.513845 6.546287 4.551004 2.397004 2.470767 3.287245 2.952912 5.285308 5.726394 4.302854 0.000000 3.747811 5.867248 4.490690 7.080724 7.235533 2.188998 2.160698 4.578171 5.607732 5.250941 6.823940 5.111151 5.303900 4.113255 2.845864 5.759254 6.196527 3.281445 1.087926 3.229324 4.618416 5.534923 5.806711 6.203286 4.292220 2.450398 5.311030 5.459388 6.805513 5.261868 5.452945 0.000000 4.433239 4.972525 4.530416 0.994959 2.173122 6.560522 8.783751 7.011588 9.417284 10.866955 8.421564 3.252027 3.887637 4.780820 5.178478 1.988458 2.455449 7.243648 7.652034 8.559595 9.576277 8.225330 3.535019 3.389578 5.756963 5.330957 2.466320 3.484619 2.790011 5.711794 4.407086 7.680398 0.000000 4.996730 6.929115 6.166542 3.621167 0.988218 7.262327 9.107594 8.224949 10.387750 11.413380 9.860843 4.547750 5.838374 6.398264 6.041353 3.267721 2.043735 8.120258 7.978965 9.182018 10.288829 9.424626 4.683653 5.811521 7.497351 5.904847 3.574337 2.466341 2.404911 7.338045 6.448068 7.775919 3.012340 0.000000 6.779592 7.405631 8.167522 10.328573 11.031591 4.762856 2.784743 4.814001 3.278147 1.017835 5.604215 7.942756 7.824775 7.096510 6.225763 9.218546 9.666721 4.031226 4.117949 2.635414 2.068578 4.421799 8.096151 8.873003 6.676396 6.644259 9.211058 9.059713 9.802654 6.386338 8.921327 4.889455 11.148838 11.519010 0.000000 7.406215 7.387305 8.883017 10.720881 11.705529 5.586427 4.106047 4.785827 2.548932 1.017444 4.781023 8.351915 8.111013 7.641279 6.991671 9.769675 10.277756 4.486860 5.334953 3.354770 2.066929 3.916507 8.327471 9.125794 7.120349 7.626634 9.918701 9.807938 10.257349 6.358226 9.523734 6.265124 11.602502 12.211024 1.772253 0.000000 5.252126 2.992695 6.424653 6.766481 8.705378 4.977800 6.034336 2.528758 3.272277 5.616397 1.017497 5.053194 4.384916 5.006647 5.333998 6.533956 7.395766 3.871245 6.109660 4.705859 4.427173 2.079865 4.682867 5.021287 4.621521 6.429350 7.081000 7.577809 7.106810 2.484161 6.586979 7.104066 7.728977 9.366437 6.480690 5.767397 0.000000 6.429698 4.641617 7.764335 8.431079 10.186867 5.683609 6.075362 3.264536 2.502132 4.747800 1.015706 6.525878 5.955217 6.319158 6.411097 8.052565 8.805972 4.347331 6.523792 4.665678 3.864854 2.063935 6.156209 6.688124 5.809150 7.461792 8.552265 8.839807 8.502785 3.930567 8.025069 7.596840 9.387252 10.795182 5.727465 4.612780 1.771613 0.000000 0.5559806 0.1570633 0.1421195 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= 240 240 240 240 240 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 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 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= 13530 NPrTT= 69888 LenC2= 11674 LenP2D= 37243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.23D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 242 242 242 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1131.65392736532 -1131.64848254747 0.005444817855 -1131.95301883617 -0.304536288709 -1131.94837370706 0.004645129115 -1132.00279268191 -0.054418974846 -1132.00873284753 -0.005940165629 -1132.00901977792 -0.000286930383 -1132.00906167649 -0.000041898576 -1132.00907068688 -0.000009010387 -1132.00927007908 -0.000199392202 -1132.00927182359 -0.000001744510 -1132.00927118667 0.000000636927 -1132.00927208146 -0.000000894792 -1132.00927210229 -0.000000020836 -1132.00927210304 -0.000000000743 -1132.00927210306 -0.000000000026 -1132.00927210313 -0.000000000065 -1132.00927210 17 1.127423734362e+03 -6.505518554573e+03 2.318793445383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.40658374e-01 4.87629185e-01 3.87753643e-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 37 38 8 8 8 8 8 7 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 0.004258338 0.006177580 0.012909525 0.011692671 0.018526504 -0.030923948 -0.010962688 -0.025042545 0.008244592 -0.016638180 0.007036974 -0.015843190 -0.021221397 -0.007837254 0.004015592 0.017358855 -0.008478506 0.014024705 0.010144091 0.001857136 0.003711834 -0.000303859 0.004446483 -0.004840705 -0.009551637 -0.004018296 -0.000360348 -0.004465819 -0.002626291 0.002504140 0.001030385 0.000835196 0.007263616 -0.014365031 -0.002310234 0.008420980 -0.002225062 0.001538992 0.000289355 -0.000219483 -0.000885763 0.007048932 0.013033620 0.001036590 0.003199129 0.010501483 0.010601365 -0.000567789 0.008540131 -0.008054221 -0.000207703 0.011835780 0.000385110 0.000086579 -0.012860652 0.007020528 -0.023282146 -0.013969202 -0.003928409 -0.000258390 -0.003936935 0.003802798 -0.007324474 0.003811483 -0.004618698 0.008326340 -0.008170500 -0.002162872 -0.004175382 0.007667937 -0.000159569 0.009554032 -0.001031999 0.007010905 0.002958873 0.008116156 0.000084856 -0.011943717 0.007902213 0.003856150 0.004440608 0.004559258 -0.000655383 -0.002726765 0.005918837 0.001768685 -0.006710634 0.003127462 -0.005052809 0.004747375 -0.003342456 -0.001806980 -0.004205734 -0.001226288 -0.002751439 0.004032235 -0.002532891 -0.000226000 0.001594114 -0.003971103 0.004877979 0.008898062 -0.000710704 -0.004306283 0.007200487 0.003174371 0.005260820 -0.007573964 -0.009038776 -0.002910473 -0.001764017 0.008071591 0.001707373 -0.000762197 0.030923948 0.008363203 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1132.03309749490 -1132.03357645525 -0.000478960349 -1132.03357028662 0.000006168628 -1132.03358171553 -0.000011428915 -1132.03355377823 0.000027937306 -1132.03355415786 -0.000000379627 -1132.03355391650 0.000000241355 -1132.03355565678 -0.000001740281 -1132.03355571826 -0.000000061481 -1132.03355572188 -0.000000003619 -1132.03355572223 -0.000000000348 -1132.03355572220 0.000000000034 -1132.03355572221 -0.000000000016 -1132.03355572 13 1.127130478541e+03 -6.507129925693e+03 2.319684980077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.775306 -18.774897 -18.773726 -18.749546 -18.715659 -14.070384 -14.029049 -14.020468 -14.011369 -14.008054 -13.998839 -10.017263 -10.004706 -10.002037 -9.984348 -9.970751 -9.965263 -9.948036 -9.947454 -9.945942 -9.944775 -9.935004 -0.973796 -0.951285 -0.942511 -0.935329 -0.922514 -0.912563 -0.890892 -0.875616 -0.835061 -0.822471 -0.800692 -0.710107 -0.699149 -0.693688 -0.657261 -0.619852 -0.601185 -0.584127 -0.559936 -0.557261 -0.537015 -0.525855 -0.503430 -0.488207 -0.486697 -0.475996 -0.464993 -0.453066 -0.450917 -0.442430 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0.556365 0.568590 0.591684 0.607473 0.609494 0.619457 0.633654 0.636305 0.641275 0.655680 0.659228 0.671782 0.686314 0.710707 0.720868 0.751054 0.759513 0.768162 0.782998 0.794565 0.799085 0.811025 0.830469 0.832743 0.846128 0.852863 0.859492 0.870760 0.881491 0.907869 0.911972 0.925826 0.950122 0.955035 0.962390 0.964485 0.977314 0.987222 0.988781 1.019432 1.031100 1.053295 1.055297 1.072252 1.076081 1.098241 1.114278 1.119677 1.140337 1.154917 1.173413 1.188135 1.214848 1.222766 1.239272 1.278335 1.285523 1.297934 1.362590 1.367100 1.411309 1.423261 1.470438 1.486678 1.526935 1.563009 1.628052 1.708401 1.757813 1.794594 1.871836 22.341263 22.419025 22.440337 22.488360 22.494635 22.560798 22.585509 22.592776 22.634018 22.658944 22.717716 31.445948 31.464365 31.496879 31.532830 31.550575 31.570801 41.463560 41.512030 41.530045 41.545235 41.629929 29.117302 29.118027 29.119367 29.118537 29.116903 22.043955 22.045721 22.045901 22.045203 22.047295 22.046145 15.958856 15.959369 15.956679 15.953028 15.955234 15.958579 15.958820 15.957346 15.958321 15.958495 15.950962 2.005667 2.083931 2.466912 2.518466 1.914715 2.619320 2.495049 1.958210 2.023199 2.049637 2.102973 1.776493 1.927659 1.881927 1.727151 1.710681 1.777046 1.799225 1.623057 1.620029 1.466379 1.529239 1.521206 1.607843 1.451976 1.487081 1.606063 1.488323 1.667402 1.679584 1.693621 1.350897 1.584546 1.545566 1.554689 1.542332 1.624189 1.497004 1.494183 1.458317 1.473881 1.383939 1.576450 2.121137 2.119690 2.184648 2.143226 1.824903 1.801322 1.830744 2.091914 1.920008 2.180307 2.204601 2.272691 1.777907 2.194985 2.157894 1.926176 2.056982 1.862828 1.970354 2.008943 1.741362 1.765003 1.934943 1.435820 1.529955 1.573301 1.852594 1.574013 1.824623 1.810394 1.443348 1.831393 2.072500 1.395162 1.552184 1.760025 1.783678 1.658192 2.162965 1.623489 1.798245 1.646252 1.944896 2.016679 1.949235 2.024902 1.914013 1.837362 1.876658 1.661439 1.978682 1.557880 1.853452 1.626015 1.653911 1.584800 1.689011 1.991495 1.950381 1.635490 1.341183 1.857442 2.141095 2.082795 1.735202 2.165214 1.616609 2.152562 1.962188 1.816662 1.710828 2.104208 2.099613 2.403922 1.838492 2.089457 2.022052 2.124669 2.148142 2.325547 2.393963 2.264291 2.481440 1.915612 2.224333 1.962739 2.704271 2.098265 2.467045 2.098517 1.928439 2.296063 2.149237 2.250426 2.353718 2.839914 2.249315 2.534806 2.244808 2.804993 2.327722 2.483481 2.471670 2.340039 2.192370 2.204767 2.091607 2.380648 2.416461 2.549881 2.639131 2.593131 2.696308 2.709340 2.656005 2.675906 2.760080 2.679304 2.726854 3.160920 2.679857 2.858484 2.943120 2.814646 2.907924 2.812643 3.005209 3.091999 2.980288 2.795804 2.942075 2.823452 2.851138 2.690573 2.763467 2.706974 2.816307 3.009843 2.874773 3.041238 2.720233 2.814228 2.855060 2.877962 2.863348 2.701288 2.861147 2.861336 3.017088 3.149645 3.093348 3.442124 3.187811 3.337459 3.226981 3.759277 3.854837 3.904971 3.833717 4.228573 4.631227 4.846103 4.955165 5.099664 5.243826 57.406124 57.412739 57.404917 57.412051 57.397871 57.398760 57.398695 57.404148 57.386000 57.374200 57.396548 80.070094 80.073263 80.071466 80.070810 80.070610 80.069766 105.852335 105.847960 105.848409 105.844419 105.842435 1.127130478541D+03 PT7175.600S 2018-02-13T09:54:40.000+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 37 38 O O O O O N 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 -0.253966 -0.451552 -0.447180 -0.453919 -0.457091 -0.200010 -0.077058 -0.190784 -0.120225 -0.614883 -0.583344 -0.097574 -0.169614 -0.189820 -0.101263 -0.095274 -0.399588 0.254903 -0.206881 -0.150691 0.192345 0.025511 0.256509 0.290510 0.282287 0.249569 0.240682 0.228144 0.208948 0.365949 0.352059 0.268690 0.364151 0.352319 0.343415 0.328637 0.327865 0.328225 0.00000 -14.07038 -14.02905 -14.02047 -14.01137 -14.00805 -13.99884 -10.01726 -10.00471 -10.00204 -9.98435 -9.97075 -9.96526 -9.94804 -9.94745 -9.94594 -9.94478 -9.93500 -0.97380 -0.95129 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34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77531 -18.77490 -18.77373 -18.74955 -18.71566 -14.07038 -14.02905 -14.02047 -14.01137 -14.00805 -13.99884 -10.01726 -10.00471 -10.00204 -9.98435 -9.97075 -9.96526 -9.94804 -9.94745 -9.94594 -9.94478 -9.93500 -0.97380 -0.95129 -0.94251 -0.93533 -0.92251 -0.91256 -0.89089 -0.87562 -0.83506 -0.82247 -0.80069 -0.71011 -0.69915 -0.69369 -0.65726 -0.61985 -0.60119 -0.58413 -0.55994 -0.55726 -0.53702 -0.52586 -0.50343 -0.48821 -0.48670 -0.47600 -0.46499 -0.45307 -0.45092 -0.44243 -0.43373 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-0.27256 -0.12013 -0.03398 -0.01067 -0.14420 0.32239 0.32717 0.61965 -0.23458 -0.04760 0.02409 0.11119 0.10043 0.40807 0.01011 -0.00596 -0.00933 0.11775 0.01064 -0.02847 0.01890 0.02766 0.00189 -0.03112 0.00135 -0.00432 0.01410 -0.00039 -0.00134 0.01972 -0.01770 -0.00818 0.00995 -0.00358 0.01361 -0.02618 -0.00017 -0.00307 0.00227 0.00501 0.00215 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85930 0.94775 0.92364 1.12662 1.06521 1.20635 0.32862 0.27508 0.39935 1.13229 0.85947 0.93555 0.91664 1.07518 1.24449 1.13409 0.24419 0.49474 0.43106 1.13235 0.85944 0.94519 0.91911 1.12812 1.16749 1.14094 0.35226 0.41047 0.39978 1.13234 0.85948 0.94220 0.92536 0.98003 1.34633 1.11258 0.23061 0.53191 0.41556 1.13234 0.85955 0.94082 0.91603 1.04427 1.21410 1.18095 0.33042 0.45915 0.40446 1.15921 0.83093 0.83098 0.70334 0.97939 1.08986 1.01894 0.08261 0.33177 0.15606 1.15982 0.83027 0.88718 0.77750 1.05190 0.89249 0.95804 0.13915 0.21828 0.16937 1.15949 0.83062 0.85225 0.76636 1.08082 0.96995 0.95544 0.30738 0.24104 0.11576 1.15961 0.83052 0.87353 0.71942 1.00530 0.98271 0.98131 0.10812 0.29367 0.15445 1.15905 0.83134 0.82006 0.74544 0.96540 1.13722 1.05443 0.19360 0.42785 0.28334 1.15905 0.83137 0.82085 0.72821 1.00757 1.13295 1.01882 0.19180 0.43208 0.27526 1.17450 0.81387 0.75013 0.57243 0.77423 0.95493 0.80806 0.02141 0.18205 0.04637 1.17443 0.81402 0.74017 0.55793 0.88611 0.83058 0.83821 0.14857 0.07459 0.12029 1.17447 0.81402 0.74454 0.59210 0.84131 0.81141 0.88875 0.08860 0.09558 0.14111 1.17448 0.81400 0.75233 0.57057 0.76303 0.80844 0.95539 0.04692 0.06499 0.14032 1.17443 0.81404 0.74695 0.53686 0.80102 0.94422 0.80859 0.02885 0.19493 0.03568 1.17442 0.81418 0.74501 0.61637 0.73582 0.92666 0.92072 0.07437 0.17560 0.18655 1.17426 0.81405 0.76791 0.21206 0.90033 0.83771 0.86170 0.01363 0.10812 0.00191 1.17440 0.81418 0.77919 0.42383 0.83803 0.85873 0.87128 0.11242 0.19677 0.14916 1.17415 0.81405 0.74773 0.39554 0.90947 0.88844 0.86199 0.07274 0.18396 0.11186 1.17442 0.81407 0.77958 0.23934 0.87503 0.81028 0.86206 0.02038 0.15732 0.07734 1.17443 0.81433 0.78175 0.21717 0.87238 0.81196 0.84448 0.20847 0.14634 0.05742 0.51291 0.22494 0.51220 0.21125 0.51278 0.21591 0.51187 0.24780 0.51278 0.22998 0.51217 0.25961 0.51299 0.28285 0.44339 0.15631 0.48454 0.16254 0.51164 0.21802 0.47510 0.15789 0.48640 0.15495 0.48610 0.16654 0.48746 0.18233 0.48637 0.16847 0.48848 0.17864 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 O O O O N 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 -0.264358 -0.467699 -0.455158 -0.476417 -0.482072 -0.183091 -0.083995 -0.279083 -0.108638 -0.617732 -0.597965 -0.097975 -0.184894 -0.191880 -0.090459 -0.085574 -0.369705 0.308320 -0.217998 -0.159925 0.190190 0.071290 0.262153 0.276546 0.271309 0.240330 0.257241 0.228219 0.204168 0.400299 0.352926 0.270343 0.367014 0.358655 0.347359 0.330213 0.345153 0.332888 0.00000 5.98065610e-01 4.04697173e-01 4.25536622e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5201 1.0286 1.0816 2.1304 -107.9809 -122.5471 -120.0301 -0.2235 -14.6445 2.9811 8.8718 -5.6945 -3.1774 -0.2235 -14.6445 2.9811 99.3752 -13.9526 18.1069 -31.6084 48.7963 46.6251 -17.0710 23.1760 -7.1433 -56.3831 -5589.6955 -989.1254 -1469.5939 -86.6318 298.5148 -36.4398 194.0485 265.5830 98.4901 -1234.3417 -1319.2100 -318.4685 252.8631 103.4951 -18.6198 0 -1132.0335557 4.713E-9 1.301E-4 6.5959854,-4.2336849,-2.3623005,-0.1661426,-10.8878299,2.2163691 C01 [X(C11H16N6O5)] 0.5980656 0.4046972 0.4255366 @ -0.000143737 0.000176219 0.000008569 -0.000400460 0.000027758 0.000022171 -0.000179308 0.000032365 -0.000181467 -0.000141044 0.000189668 -0.000022710 0.000030650 -0.000048173 0.000026141 -0.000342505 0.000077022 -0.000314969 0.000093912 -0.000382910 -0.000188065 0.000053615 0.000008243 0.000227955 -0.000002637 -0.000016832 0.000044872 -0.000044962 -0.000030597 -0.000083374 0.000131468 0.000003793 0.000099243 -0.000089288 -0.000180290 -0.000062582 0.000030835 0.000067594 -0.000110639 0.000240130 0.000027982 -0.000168693 0.000276878 -0.000345754 0.000215430 -0.000143088 0.000006310 0.000184656 -0.000023428 0.000104289 -0.000043456 0.000165874 -0.000156146 -0.000039874 -0.000097855 0.000278286 0.000101599 0.000025831 0.000207588 0.000111870 -0.000087968 0.000193490 0.000088550 -0.000068125 -0.000066894 -0.000272346 0.000024316 -0.000061914 0.000028297 0.000100395 -0.000049570 -0.000018627 -0.000103244 0.000045578 0.000117875 0.000014695 0.000102044 -0.000041126 0.000098198 0.000107215 0.000012249 0.000032866 -0.000026572 0.000092466 0.000008480 -0.000046335 0.000009310 0.000226726 -0.000104283 0.000015530 0.000073520 -0.000007684 0.000158896 0.000018702 -0.000015985 0.000025580 0.000240912 -0.000102425 -0.000055105 -0.000019029 -0.000015883 -0.000039589 0.000020549 -0.000043650 0.000063911 0.000053777 0.000028387 -0.000021631 -0.000084009 -0.000007425 0.000009066 0.000008357 0.000025491 0.000000019 296.1548999999998 AuxInfo=1/0/N:17,19,16,20,13,14,12,21,18,15,22,10,11,7,9,8,6,5,4,2,3,1/CRV:2.3,4.3,8.3,9.3,11.3,14.2,15.2,16.2/rA:38OOOOONN2N2N2NNCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s2s12;s3s13;s1s6s14;s4s12;s5s16;s6s8;s6s7;s7s18;s9s10s20;s8s9s11;s12;s13;s14;s15;s16;s17;s17;s2;s3;s19;s4;s5;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000255435 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C11H16N6O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.1548999999998 0 1 AuxInfo=1/0/N:17,19,16,20,13,14,12,21,18,15,22,10,11,7,9,8,6,5,4,2,3,1/CRV:2.3,4.3,8.3,9.3,11.3,14.2,15.2,16.2/rA:38OOOOONN2N2N2NNCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s2s12;s3s13;s1s6s14;s4s12;s5s16;s6s8;s6s7;s7s18;s9s10s20;s8s9s11;s12;s13;s14;s15;s16;s17;s17;s2;s3;s19;s4;s5;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7548.inp" -scrdir="/scratch/" chk=000255435-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000255435 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 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 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| 0.000421 0.000148 0.079850 0.016860 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.127559e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1928.2808362557 252 592 252 82 82 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 0 296.1548999999998 AuxInfo=1/0/N:17,19,16,20,13,14,12,21,18,15,22,10,11,7,9,8,6,5,4,2,3,1/CRV:2.3,4.3,8.3,9.3,11.3,14.2,15.2,16.2/rA:38OOOOONN2N2N2NNCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s2s12;s3s13;s1s6s14;s4s12;s5s16;s6s8;s6s7;s7s18;s9s10s20;s8s9s11;s12;s13;s14;s15;s16;s17;s17;s2;s3;s19;s4;s5;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.194678 0.000000 3.265513 3.744929 0.000000 3.732568 3.979449 3.877698 0.000000 4.356334 6.127863 5.240774 2.730989 0.000000 2.392482 3.765852 3.582492 5.775376 6.604149 0.000000 4.443046 5.767584 5.661985 8.033012 8.570927 2.301215 0.000000 3.410404 2.631743 4.790353 6.072312 7.552857 2.489247 3.638066 0.000000 5.564600 4.943751 7.040310 8.490943 9.805294 4.113851 3.780320 2.458371 0.000000 6.591670 6.843013 8.040172 10.006157 10.900626 4.679222 3.090786 4.217138 2.356848 0.000000 5.464422 3.658505 6.776077 7.459889 9.226311 4.816616 5.491126 2.343017 2.340300 4.697064 0.000000 1.494900 2.501121 3.163610 2.417177 3.783053 3.545265 5.743456 3.849859 6.216794 7.623148 5.533542 0.000000 2.429160 1.444643 2.532826 2.917729 4.968621 3.485925 5.741071 3.386470 5.840788 7.426576 4.947000 1.549584 0.000000 2.437583 2.495142 1.472973 3.930951 5.518761 2.565945 4.782541 3.337837 5.653751 6.850936 5.325021 2.430880 1.562882 0.000000 1.475087 3.278884 2.388087 4.432021 5.303300 1.465659 3.698547 3.165289 5.276814 6.113856 5.445200 2.421284 2.482082 1.555936 0.000000 2.467355 3.813790 3.289219 1.470784 2.384255 4.637603 6.819461 5.351269 7.718355 8.990639 7.060125 1.540334 2.591827 3.243934 3.285013 0.000000 3.017081 4.987856 4.624548 2.453890 1.480050 5.358178 7.309448 6.183073 8.377128 9.496598 7.857126 2.545424 3.944724 4.550779 4.162520 1.532322 0.000000 3.129462 3.521362 4.534272 6.371741 7.477545 1.397851 2.331680 1.359914 2.738585 3.691646 3.543100 4.039402 3.795092 3.242523 2.577167 5.395174 6.126935 0.000000 3.446624 5.177204 4.494520 6.949832 7.405630 1.416162 1.339615 3.582742 4.524125 4.335766 5.774491 4.780838 4.853610 3.777972 2.561554 5.695273 6.224091 2.247018 0.000000 4.271543 4.902955 5.667557 7.720313 8.605655 2.240981 1.409718 2.467412 2.416014 2.439057 4.102660 5.359756 5.200871 4.508620 3.677916 6.655499 7.250064 1.416256 2.167639 0.000000 5.396355 5.475984 6.859551 8.695073 9.731382 3.576758 2.594452 2.849535 1.367489 1.367891 3.591430 6.331620 6.084678 5.596064 4.947108 7.737690 8.323965 2.420382 3.580064 1.428228 0.000000 4.697380 3.616647 6.113026 7.277214 8.795072 3.644676 4.118272 1.377228 1.375160 3.605916 1.374224 5.104027 4.628690 4.666610 4.513348 6.633070 7.392618 2.286854 4.465880 2.728622 2.357100 0.000000 2.100165 2.567870 4.228531 2.746857 4.058609 4.117521 6.156521 3.892695 6.118261 7.686472 5.216486 1.103502 2.189318 3.345927 3.265317 2.191319 2.742893 4.316184 5.359311 5.604652 6.394747 4.968603 0.000000 3.347226 2.055909 2.654089 2.443615 4.886074 4.507122 6.773537 4.382075 6.809281 8.462485 5.706828 2.189854 1.103479 2.225139 3.394531 2.663553 4.134858 4.855297 5.838912 6.256069 7.116923 5.552432 2.762206 0.000000 3.293409 2.569696 2.135007 4.869010 6.615161 2.656961 4.601772 3.029099 5.151463 6.380243 4.865330 3.359810 2.208265 1.106809 2.230293 4.311544 5.626585 3.015477 3.807769 4.192550 5.146990 4.215970 4.122330 2.796189 0.000000 2.120737 4.287485 2.303485 4.733429 5.191228 2.074897 3.926964 4.199691 6.154348 6.687712 6.511199 3.092003 3.289681 2.171743 1.105780 3.496173 4.247228 3.415829 2.616220 4.272223 5.644227 5.514800 4.039800 4.015574 2.870694 0.000000 2.673240 4.262525 2.597543 2.121700 2.651328 4.493532 6.646109 5.630240 7.991698 9.076836 7.541996 2.181396 2.866738 2.991517 3.046017 1.109584 2.165103 5.469439 5.413763 6.665506 7.866048 6.979970 3.101189 2.901928 4.083523 2.939230 0.000000 2.732924 5.334504 4.708806 3.414793 2.150391 4.917802 6.663524 6.065038 8.114201 8.984775 7.904940 2.850772 4.303265 4.605153 3.858145 2.177697 1.106446 5.789512 5.581186 6.764485 7.899676 7.272616 3.139522 4.707785 5.666825 3.798268 2.472084 0.000000 3.369428 4.974683 5.386645 2.737214 2.137312 5.755673 7.652391 6.189079 8.290593 9.550198 7.603960 2.754642 4.196289 5.072776 4.703349 2.177542 1.110466 6.306693 6.694338 7.435356 8.369308 7.277552 2.487817 4.412350 6.081344 4.990309 3.088849 1.815110 0.000000 3.011893 1.040368 4.025494 4.734770 6.589215 3.082963 4.884982 1.594309 3.936304 5.810092 2.916473 2.812865 2.047952 2.591512 2.989172 4.289066 5.319896 2.578680 4.451545 3.922688 4.442551 2.639847 2.850380 2.928227 2.497543 4.077874 4.681642 5.468952 5.303892 0.000000 3.994708 3.819371 0.990310 3.768330 5.478721 4.423206 6.518829 5.277035 7.563090 8.728968 7.046984 3.556721 2.672120 2.023718 3.260984 3.564809 5.012335 5.221095 5.407918 6.411112 7.513844 6.546288 4.551004 2.397003 2.470767 3.287245 2.952911 5.285308 5.726394 4.302854 0.000000 3.747812 5.867248 4.490690 7.080724 7.235533 2.188998 2.160699 4.578172 5.607733 5.250941 6.823940 5.111152 5.303901 4.113254 2.845863 5.759254 6.196527 3.281446 1.087926 3.229325 4.618417 5.534924 5.806711 6.203286 4.292220 2.450398 5.311030 5.459388 6.805513 5.261868 5.452944 0.000000 4.433239 4.972526 4.530416 0.994959 2.173122 6.560522 8.783751 7.011588 9.417284 10.866956 8.421564 3.252028 3.887638 4.780821 5.178478 1.988458 2.455449 7.243648 7.652035 8.559595 9.576277 8.225331 3.535019 3.389578 5.756964 5.330957 2.466320 3.484619 2.790011 5.711795 4.407086 7.680398 0.000000 4.996730 6.929115 6.166542 3.621167 0.988218 7.262327 9.107594 8.224950 10.387751 11.413380 9.860843 4.547750 5.838374 6.398265 6.041353 3.267722 2.043736 8.120258 7.978965 9.182018 10.288828 9.424626 4.683653 5.811520 7.497352 5.904847 3.574338 2.466341 2.404911 7.338045 6.448068 7.775919 3.012340 0.000000 6.779592 7.405631 8.167523 10.328573 11.031591 4.762857 2.784742 4.814001 3.278147 1.017836 5.604215 7.942757 7.824776 7.096510 6.225763 9.218547 9.666721 4.031227 4.117949 2.635414 2.068579 4.421799 8.096151 8.873004 6.676396 6.644259 9.211058 9.059713 9.802654 6.386338 8.921328 4.889456 11.148838 11.519010 0.000000 7.406215 7.387305 8.883017 10.720882 11.705530 5.586428 4.106046 4.785827 2.548932 1.017443 4.781023 8.351915 8.111013 7.641279 6.991671 9.769675 10.277756 4.486859 5.334953 3.354770 2.066930 3.916507 8.327471 9.125795 7.120348 7.626634 9.918701 9.807939 10.257349 6.358226 9.523734 6.265124 11.602502 12.211024 1.772253 0.000000 5.252126 2.992695 6.424653 6.766481 8.705378 4.977800 6.034336 2.528757 3.272277 5.616397 1.017497 5.053193 4.384915 5.006647 5.333998 6.533956 7.395766 3.871245 6.109660 4.705859 4.427173 2.079865 4.682868 5.021287 4.621520 6.429350 7.081000 7.577809 7.106810 2.484161 6.586979 7.104066 7.728977 9.366437 6.480690 5.767397 0.000000 6.429698 4.641617 7.764336 8.431080 10.186868 5.683609 6.075362 3.264536 2.502132 4.747800 1.015706 6.525879 5.955217 6.319159 6.411098 8.052566 8.805972 4.347331 6.523792 4.665678 3.864854 2.063935 6.156209 6.688125 5.809150 7.461792 8.552266 8.839807 8.502786 3.930568 8.025069 7.596841 9.387253 10.795183 5.727466 4.612780 1.771613 0.000000 C11H16N6O5 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 0 296.1548999999998 AuxInfo=1/0/N:17,19,16,20,13,14,12,21,18,15,22,10,11,7,9,8,6,5,4,2,3,1/CRV:2.3,4.3,8.3,9.3,11.3,14.2,15.2,16.2/rA:38OOOOONN2N2N2NNCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s2s12;s3s13;s1s6s14;s4s12;s5s16;s6s8;s6s7;s7s18;s9s10s20;s8s9s11;s12;s13;s14;s15;s16;s17;s17;s2;s3;s19;s4;s5;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5559805 0.1570633 0.1421195 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= 13530 NPrTT= 69888 LenC2= 11674 LenP2D= 37243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.23D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 241 241 242 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1131.69467212146 -1131.67314863175 0.021523489715 -1131.98007324600 -0.306924614256 -1131.97541163994 0.004661606059 -1132.02556924768 -0.050157607737 -1132.03301041744 -0.007441169760 -1132.03346566266 -0.000455245220 -1132.03349179871 -0.000026136045 -1132.03349965435 -0.000007855640 -1132.03350295682 -0.000003302472 -1132.03350458417 -0.000001627355 -1132.03350396466 0.000000619515 -1132.03350492306 -0.000000958404 -1132.03350493711 -0.000000014046 -1132.03350493794 -0.000000000832 -1132.03350493810 -0.000000000164 -1132.03350493816 -0.000000000056 -1132.03350494 17 1.127130737965e+03 -6.507130032710e+03 2.319684953551e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212578 IEndB= 212578 NGot= 402653184 MDV= 402521003 LenX= 402521003 LenY= 402457058 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 3.78D+02 9.11D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.60D+02 2.07D+00. 114 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 5.48D-01 6.57D-02. 114 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 3.52D-04 1.58D-03. 95 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 9.90D-08 2.56D-05. 16 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 7.66D-12 3.32D-07. 2 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 2.32D-15 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 569 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.621 -0.667 191.009 15.654 -3.116 114.064 390.905 1.345 390.095 45.444 -11.376 183.958 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5331S 2018-02-13T10:17:57.000+01:00 -18.77530 -18.77490 -18.77372 -18.74954 -18.71565 -14.07039 -14.02906 -14.02046 -14.01136 -14.00806 -13.99884 -10.01726 -10.00471 -10.00204 -9.98436 -9.97075 -9.96527 -9.94803 -9.94744 -9.94593 -9.94477 -9.93501 -0.97380 -0.95129 -0.94251 -0.93533 -0.92251 -0.91256 -0.89089 -0.87562 -0.83506 -0.82247 -0.80069 -0.71010 -0.69915 -0.69369 -0.65726 -0.61985 -0.60118 -0.58413 -0.55994 -0.55726 -0.53701 -0.52586 -0.50343 -0.48821 -0.48670 -0.47599 -0.46499 -0.45307 -0.45092 -0.44243 -0.43373 -0.42811 -0.41246 -0.41075 -0.40320 -0.40078 -0.39705 -0.37083 -0.37022 -0.36265 -0.34823 -0.34023 -0.33166 -0.32526 -0.30175 -0.29559 -0.28788 -0.27954 -0.27797 -0.25383 -0.24715 -0.24076 -0.23486 -0.23317 -0.22640 -0.22222 -0.21086 -0.20840 -0.19225 -0.18806 -0.05813 -0.03546 -0.00817 0.01607 0.02534 0.05620 0.05713 0.06312 0.07164 0.07872 0.09286 0.09633 0.09731 0.10536 0.10610 0.11193 0.11808 0.12883 0.13316 0.13509 0.13954 0.14227 0.14730 0.15473 0.16347 0.16428 0.17876 0.18151 0.19848 0.21277 0.21625 0.22020 0.22507 0.22781 0.23840 0.24211 0.24769 0.25265 0.25741 0.27148 0.27821 0.28858 0.29217 0.29598 0.31180 0.31435 0.32353 0.32525 0.33307 0.33537 0.34165 0.34966 0.35266 0.36386 0.37013 0.37152 0.37785 0.39175 0.39987 0.40329 0.40974 0.41213 0.41955 0.43412 0.43601 0.44491 0.44860 0.45339 0.45747 0.46321 0.47652 0.49345 0.50769 0.52240 0.54197 0.54380 0.55414 0.55639 0.56859 0.59164 0.60748 0.60949 0.61947 0.63366 0.63630 0.64127 0.65567 0.65923 0.67178 0.68632 0.71068 0.72088 0.75104 0.75951 0.76816 0.78298 0.79458 0.79909 0.81101 0.83046 0.83273 0.84613 0.85287 0.85945 0.87075 0.88149 0.90786 0.91196 0.92582 0.95012 0.95505 0.96240 0.96449 0.97729 0.98722 0.98881 1.01943 1.03109 1.05327 1.05528 1.07226 1.07608 1.09824 1.11425 1.11969 1.14033 1.15488 1.17340 1.18812 1.21485 1.22275 1.23926 1.27833 1.28550 1.29793 1.36258 1.36710 1.41130 1.42321 1.47040 1.48664 1.52692 1.56303 1.62806 1.70841 1.75782 1.79462 1.87183 22.34126 22.41902 22.44034 22.48836 22.49463 22.56079 22.58551 22.59277 22.63402 22.65895 22.71771 31.44595 31.46437 31.49688 31.53283 31.55057 31.57081 41.46357 41.51203 41.53005 41.54524 41.62993 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 O O O O N 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 -0.264345 -0.467702 -0.455203 -0.476434 -0.482067 -0.183037 -0.083980 -0.278889 -0.108547 -0.617692 -0.597965 -0.097857 -0.184965 -0.191666 -0.090558 -0.085690 -0.369581 0.308170 -0.217883 -0.159872 0.190133 0.071079 0.262159 0.276506 0.271301 0.240324 0.257222 0.228186 0.204139 0.400230 0.352924 0.270297 0.367014 0.358647 0.347362 0.330214 0.345146 0.332879 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O N N N N N N C C C C C C C C C C C -0.264345 -0.067472 -0.102279 -0.109419 -0.123420 -0.183037 -0.083980 -0.278889 -0.108547 0.059884 0.080060 0.164302 0.091541 0.079636 0.149766 0.171532 0.062743 0.308170 0.052413 -0.159872 0.190133 0.071079 0.00000 -5.12121347e-01 -3.05955292e-01 -5.88810727e-01 2.37621409e+02 -6.66601780e-01 1.91009491e+02 1.56537325e+01 -3.11605343e+00 1.14064387e+02 -11.6999 -3.8088 -0.0006 -0.0005 0.0001 7.9256 26.5034 37.3953 50.3506 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 26.1959 37.3513 50.3051 56.8077 89.3482 102.7541 118.8817 127.7907 152.0970 182.0163 214.2418 231.2647 246.2912 250.0620 259.4538 278.5781 289.4554 301.7866 323.7059 332.2171 343.4307 375.0696 408.8945 438.8740 468.8248 479.5074 481.9513 500.4973 505.0811 507.6323 521.8338 541.1568 551.3401 584.3599 616.8780 622.2115 637.6729 666.2648 695.1518 713.3579 761.4782 778.2812 800.9338 804.9235 841.6957 863.2033 872.1888 904.3405 918.8995 933.9068 937.0324 963.7916 988.9460 1000.6253 1020.2142 1028.9293 1039.7011 1045.8505 1058.3082 1064.9318 1082.4292 1135.3963 1152.3639 1170.5892 1181.0051 1193.8937 1205.9994 1213.5623 1236.0416 1244.9770 1259.7995 1273.3863 1286.3820 1297.3203 1298.4906 1324.9742 1335.0711 1340.1618 1355.0428 1382.6403 1390.5145 1402.2656 1408.9677 1441.9854 1462.3604 1468.2479 1502.2097 1569.9624 1576.5152 1607.4347 1614.5725 1636.8860 2652.3883 2962.7095 2987.5357 3016.4580 3027.9928 3046.1511 3054.7079 3064.9697 3233.3887 3507.0111 3542.1922 3554.9228 3574.1761 3596.3898 3697.0301 3712.6280 6.4923 4.8966 4.9142 6.4305 5.5831 4.8941 5.2209 5.3720 4.7716 5.4595 5.3437 6.6721 5.6789 3.9930 1.2335 3.9337 4.6468 4.2773 1.8737 2.4932 4.2397 5.5198 4.2723 3.4258 4.6105 1.3293 3.5025 7.2837 1.1689 1.1502 1.1392 5.1248 1.0719 3.7617 5.3212 4.9587 4.4012 7.3276 6.2770 10.8165 6.0864 2.8196 5.3412 2.6008 8.3668 2.5647 4.2571 3.6303 2.8460 1.3891 2.4017 5.5313 4.4404 5.9650 3.5768 3.9900 2.6235 2.4888 1.9256 2.7896 2.7288 2.0631 1.2643 2.3300 1.1932 1.3013 1.7492 1.8281 1.2608 1.2012 4.0058 1.2580 1.1872 2.4251 1.6681 1.2360 1.3158 1.4588 5.0667 1.5032 1.8996 3.2195 1.7191 3.4665 1.0817 5.1360 2.7547 1.9349 2.0526 2.6250 1.3590 2.3480 1.0818 1.0607 1.0822 1.0869 1.0854 1.1036 1.0871 1.0879 1.0985 1.0650 1.0443 1.0451 1.0662 1.0669 1.1057 1.1057 0.0026 0.0040 0.0073 0.0122 0.0263 0.0304 0.0435 0.0517 0.0650 0.1066 0.1445 0.2102 0.2030 0.1471 0.0489 0.1799 0.2294 0.2295 0.1157 0.1621 0.2946 0.4575 0.4209 0.3888 0.5971 0.1801 0.4793 1.0750 0.1757 0.1746 0.1828 0.8842 0.1920 0.7568 1.1931 1.1311 1.0544 1.9165 1.7872 3.2430 2.0793 1.0063 2.0187 0.9928 3.4924 1.1259 1.9080 1.7493 1.4158 0.7138 1.2424 3.0272 2.5587 3.5189 2.1935 2.4888 1.6709 1.6039 1.2707 1.8640 1.8837 1.5670 0.9892 1.8811 0.9806 1.0928 1.4989 1.5862 1.1349 1.0969 3.7457 1.2018 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