Gaussian 09 GINC-KIMIK2032 CBGUSER 000254838 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 308.21019999999976 0 1 AuxInfo=1/0/N:21,22,19,20,17,18,23,24,9,10,13,14,11,12,15,16,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1/rA:42O1O1NNNNN2N2CCC3C3CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3;s4s9;s3;s4s11;s5;s6;s1s3s13;s2s4s14;s13;s14;s11;s12;s19;s20s21;s7s17;s8s18;s9;s9;s10;s10;s13;s14;s17;s17;s18;s18;s19;s20;s5;s6;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28399.inp" -scrdir="/scratch/" chk=000254838.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 000254838 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 16 16 14 14 14 14 14 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 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 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 0 0 2 2 2 2 2 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 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 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 R41 R42 R43 R44 R45 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 11 11 12 13 13 13 14 14 14 17 17 17 18 18 18 19 19 20 20 21 21 22 23 24 15 16 9 11 15 10 12 16 7 13 37 8 14 38 23 24 10 25 26 27 28 12 19 20 15 17 29 16 18 30 23 31 32 24 33 34 21 35 22 36 22 39 40 41 42 1.2165 1.2165 1.4837 1.4458 1.4096 1.4836 1.4458 1.4096 1.3885 1.518 1.0253 1.3885 1.518 1.0253 1.3057 1.3057 1.5437 1.109 1.1168 1.109 1.1169 1.4292 1.4043 1.4043 1.5434 1.5524 1.1124 1.5433 1.5524 1.1124 1.5179 1.1005 1.1148 1.5179 1.1005 1.1148 1.3952 1.0966 1.3952 1.0965 1.3951 1.0893 1.0893 1.0822 1.0822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 11 10 10 12 7 7 13 8 8 14 5 6 3 3 3 10 10 25 4 4 4 9 9 27 3 3 12 4 4 11 5 5 5 15 15 17 6 6 6 16 16 18 1 1 3 2 2 4 13 13 13 23 23 31 14 14 14 24 24 33 11 11 21 12 12 22 19 19 22 20 20 21 7 7 17 8 8 18 3 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 11 15 15 12 16 16 13 37 37 14 38 38 23 24 10 25 26 25 26 26 9 27 28 27 28 28 12 19 19 11 20 20 15 17 29 17 29 29 16 18 30 18 30 30 3 13 13 4 14 14 23 31 32 31 32 32 24 33 34 33 34 34 21 35 35 22 36 36 22 39 39 21 40 40 17 41 41 18 42 42 114.4951 122.4079 123.0752 114.4672 122.4461 123.0611 109.7637 111.9654 114.934 109.7644 111.9694 114.937 111.1879 111.1873 108.7062 111.855 109.1176 109.3344 110.6978 107.134 108.6956 111.8719 109.1105 109.3494 110.6952 107.1224 120.7072 120.2264 119.0663 120.7074 120.2073 119.0852 107.6778 103.3673 113.0926 110.7424 110.3547 111.3692 107.6763 103.3658 113.0931 110.7431 110.3591 111.3663 121.2923 120.8424 117.8401 121.2831 120.8543 117.8381 102.1262 112.9697 111.4511 112.4283 111.0293 106.9158 102.126 112.9702 111.4495 112.4306 111.0262 106.9174 120.784 120.2383 118.9743 120.779 120.2295 118.988 120.11 119.543 120.3465 120.1025 119.5477 120.3493 113.1405 124.5406 122.3091 113.1406 124.5404 122.3093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 11 11 11 15 15 15 9 9 15 15 9 9 11 11 12 12 12 16 16 16 10 10 16 16 10 10 12 12 13 37 7 7 7 37 37 37 14 38 8 8 8 38 38 38 5 5 6 6 3 3 3 25 25 25 26 26 26 3 3 19 19 3 3 12 12 4 4 11 11 5 5 17 17 29 29 5 5 5 15 15 15 29 29 29 6 6 18 18 30 30 6 6 6 16 16 16 30 30 30 13 13 31 31 32 32 14 14 33 33 34 34 11 11 35 35 12 12 36 36 19 19 39 39 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 9 9 9 9 9 9 11 11 11 11 15 15 15 15 10 10 10 10 10 10 12 12 12 12 16 16 16 16 7 7 13 13 13 13 13 13 8 8 14 14 14 14 14 14 23 23 24 24 10 10 10 10 10 10 10 10 10 12 12 12 12 19 19 19 19 20 20 20 20 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 21 21 21 21 22 22 22 22 22 22 22 22 10 25 26 10 25 26 12 19 12 19 1 13 1 13 9 27 28 9 27 28 11 20 11 20 2 14 2 14 23 23 15 17 29 15 17 29 24 24 16 18 30 16 18 30 17 41 18 42 4 27 28 4 27 28 4 27 28 4 20 4 20 21 35 21 35 22 36 22 36 1 3 1 3 1 3 23 31 32 23 31 32 23 31 32 2 4 2 4 2 4 24 33 34 24 33 34 24 33 34 7 41 7 41 7 41 8 42 8 42 8 42 22 39 22 39 21 40 21 40 20 40 20 40 -48.9556 -169.7808 71.8615 129.3936 8.5684 -109.7893 19.3748 -160.6661 -158.962 20.9971 -173.738 4.4529 4.4692 -177.3399 -49.0784 -169.926 71.7249 129.1321 8.2845 -110.0646 19.5006 -160.528 -158.6974 21.274 -173.7212 4.4938 4.3352 -177.4498 -6.8979 -135.7964 122.9413 5.6956 -114.8663 -109.8041 132.9501 12.3883 -6.9103 -135.8164 122.9599 5.7148 -114.8428 -109.7772 132.9777 12.4201 5.1118 -173.7731 5.1113 -173.7729 64.0799 -173.5313 -55.742 -173.5548 -51.1661 66.6233 -55.7589 66.6298 -175.5808 -3.2951 176.7332 176.7452 -3.2265 -177.8164 1.5111 2.1434 -178.5291 -177.8262 1.4877 2.1456 -178.5404 -108.4263 73.3743 3.918 -174.2814 127.7034 -50.496 -2.6581 -123.6493 115.9473 -117.7294 121.2793 0.876 119.0695 -1.9218 -122.3251 -108.3667 73.4102 3.9753 -174.2478 127.7605 -50.4625 -2.6758 -123.6701 115.9252 -117.745 121.2608 0.8561 119.0498 -1.9444 -122.3491 -1.2373 177.6759 120.1282 -60.9585 -120.1415 58.7718 -1.2249 177.6876 120.1423 -60.9451 -120.1259 58.7867 0.0823 179.8338 -179.2536 0.4979 0.0805 179.8289 -179.2418 0.5066 -1.2225 179.0312 179.0281 -0.7182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 13746 LenP2D= 43253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.35D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00242 0.00337 0.00561 0.00750 0.00868 0.00937 0.01007 0.01043 0.01070 0.01094 0.01217 0.01443 0.01555 0.01667 0.01751 0.01805 0.02047 0.02079 0.02085 0.02094 0.02133 0.02152 0.02153 0.02182 0.03326 0.03583 0.03932 0.04257 0.04364 0.04783 0.04794 0.05033 0.05172 0.05341 0.05606 0.05764 0.05811 0.06423 0.06532 0.06560 0.07743 0.07798 0.08367 0.08727 0.08927 0.09031 0.09246 0.11320 0.12142 0.12689 0.14235 0.14748 0.14847 0.15972 0.15979 0.15998 0.16000 0.16004 0.18380 0.20394 0.20539 0.20725 0.22005 0.22594 0.22876 0.23751 0.24519 0.24971 0.24995 0.25043 0.25274 0.26280 0.26982 0.27269 0.28016 0.28204 0.28478 0.28867 0.29026 0.30429 0.31234 0.31452 0.31884 0.31915 0.32100 0.32166 0.32331 0.32480 0.32715 0.32939 0.33085 0.33502 0.33611 0.33663 0.34128 0.34235 0.34894 0.34911 0.35736 0.35882 0.36962 0.38241 0.38667 0.40913 0.41628 0.42778 0.43535 0.43609 0.44250 0.44686 0.45578 0.45792 0.46014 0.46975 0.61941 0.62188 0.66920 0.85051 0.96970 RFO step: Lambda=-6.94504287D-07. 1 2 3 0.00207617 0.00000336 0.00000000 0.00000163 0.00000014 0.00000014 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 R41 R42 R43 R44 R45 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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.39117 2.39112 2.79103 2.74121 2.65885 2.79069 2.74094 2.65880 2.66904 2.84397 1.92930 2.66899 2.84374 1.92930 2.49040 2.49043 2.90074 2.07451 2.09348 2.07445 2.09345 2.73225 2.68432 2.68413 2.94609 2.94687 2.09923 2.94591 2.94681 2.09921 2.87584 2.08462 2.09251 2.87585 2.08463 2.09253 2.65710 2.05666 2.65706 2.05669 2.66264 2.06889 2.06888 2.06107 2.06107 1.98933 2.11824 2.17542 1.98828 2.11953 2.17524 1.95299 1.98664 2.12227 1.95293 1.98702 2.12240 1.88742 1.88740 1.90762 1.92876 1.92449 1.89454 1.91103 1.89706 1.90701 1.92922 1.92437 1.89470 1.91132 1.89689 2.10691 2.10474 2.07122 2.10679 2.10434 2.07172 1.93680 1.78054 1.95125 1.94459 1.92729 1.91921 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0.00034 -0.00018 0.00017 0.00007 -0.00095 -0.00059 -0.00070 -0.00022 0.00047 -0.00042 -0.00011 -0.00021 -0.00118 -0.00088 -0.00097 0.00050 0.00023 0.00049 0.00015 0.00004 -0.00024 0.00005 -0.00016 -0.00045 -0.00015 0.00011 -0.00018 0.00012 0.00026 0.00020 0.00021 0.00015 -0.00022 -0.00017 -0.00017 -0.00012 -0.00020 -0.00015 -0.00015 -0.00010 -0.00598 -0.00237 -0.00603 -0.00242 -0.00620 -0.00260 0.00010 -0.00023 0.00000 0.00019 -0.00013 0.00010 0.00028 -0.00004 0.00019 0.00208 -0.00023 0.00210 -0.00021 0.00170 -0.00061 0.00035 0.00000 0.00035 0.00019 -0.00016 0.00019 0.00062 0.00027 0.00062 -0.00039 -0.00008 -0.00020 0.00011 -0.00030 0.00000 -0.00055 -0.00017 -0.00035 0.00003 -0.00052 -0.00014 0.00017 0.00006 0.00011 0.00000 0.00014 0.00006 0.00009 0.00001 -0.00015 -0.00007 -0.00004 0.00004 2.39116 2.39111 2.79097 2.74116 2.65898 2.79061 2.74084 2.65889 2.66918 2.84384 1.92937 2.66914 2.84373 1.92937 2.49040 2.49042 2.90063 2.07451 2.09345 2.07445 2.09342 2.73207 2.68439 2.68417 2.94618 2.94691 2.09926 2.94601 2.94686 2.09925 2.87588 2.08464 2.09255 2.87591 2.08464 2.09256 2.65715 2.05665 2.65710 2.05670 2.66280 2.06892 2.06891 2.06111 2.06111 1.98933 2.11833 2.17533 1.98834 2.11971 2.17499 1.95290 1.98648 2.12201 1.95289 1.98677 2.12220 1.88741 1.88736 1.90760 1.92858 1.92438 1.89458 1.91116 1.89721 1.90694 1.92903 1.92431 1.89469 1.91150 1.89706 2.10686 2.10473 2.07127 2.10682 2.10419 2.07184 1.93680 1.78067 1.95135 1.94422 1.92742 1.91920 1.93664 1.78060 1.95137 1.94436 1.92757 1.91912 2.15167 2.08729 2.04407 2.15127 2.08766 2.04409 1.78291 1.97184 1.90296 1.96835 1.95697 1.88046 1.78286 1.97182 1.90303 1.96840 1.95691 1.88046 2.11944 2.06990 2.09365 2.11940 2.06998 2.09361 2.09230 2.08148 2.10940 2.09198 2.08169 2.10951 1.99323 2.09169 2.19634 1.99318 2.09170 2.19638 -0.83651 -2.92031 1.26514 2.32538 0.24158 -1.85615 0.26698 -2.84710 -2.89567 0.27343 -3.09769 0.06311 0.06644 -3.05594 -0.84216 -2.92595 1.25943 2.31680 0.23301 -1.86479 0.27280 -2.84064 -2.88679 0.28295 -3.09520 0.06564 0.06568 -3.05667 -0.15760 -2.64633 2.29502 0.22232 -1.82779 -1.55726 2.65323 0.60312 -0.15804 -2.64744 2.29588 0.22314 -1.82684 -1.55563 2.65481 0.60483 0.01541 -3.06346 0.01524 -3.06343 1.14212 -3.03616 -0.96730 -3.03637 -0.93147 1.13739 -0.96760 1.13731 -3.07701 0.03772 -3.13151 -3.13086 -0.01690 3.12461 -0.03813 0.00997 3.13041 3.12440 -0.03854 0.01040 3.13065 -1.91188 1.21124 0.05932 -3.10073 2.19730 -0.96276 -0.19132 -2.31071 1.88223 -2.25874 1.90506 -0.18519 1.88174 -0.23765 -2.32789 -1.90997 1.21312 0.06114 -3.09896 2.19921 -0.96089 -0.19214 -2.31155 1.88136 -2.25940 1.90438 -0.18590 1.88087 -0.23854 -2.32882 0.12074 -3.08798 2.24253 -0.96618 -1.91419 1.16029 0.12139 -3.08753 2.24316 -0.96576 -1.91356 1.16071 0.00401 -3.13933 -3.11615 0.02370 0.00358 -3.13959 -3.11639 0.02363 -0.01090 3.13230 3.13247 -0.00752 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000031 0.007525 0.002076 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.523366e-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 R41 R42 R43 R44 R45 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 11 11 12 13 13 13 14 14 14 17 17 17 18 18 18 19 19 20 20 21 21 22 23 24 15 16 9 11 15 10 12 16 7 13 37 8 14 38 23 24 10 25 26 27 28 12 19 20 15 17 29 16 18 30 23 31 32 24 33 34 21 35 22 36 22 39 40 41 42 1.2654 1.2653 1.4769 1.4506 1.407 1.4768 1.4504 1.407 1.4124 1.505 1.0209 1.4124 1.5048 1.0209 1.3179 1.3179 1.535 1.0978 1.1078 1.0978 1.1078 1.4458 1.4205 1.4204 1.559 1.5594 1.1109 1.5589 1.5594 1.1109 1.5218 1.1031 1.1073 1.5218 1.1031 1.1073 1.4061 1.0883 1.4061 1.0884 1.409 1.0948 1.0948 1.0907 1.0907 -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 = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 11 10 10 12 7 7 13 8 8 14 5 6 3 3 3 10 10 25 4 4 4 9 9 27 3 3 12 4 4 11 5 5 5 15 15 17 6 6 6 16 16 18 1 1 3 2 2 4 13 13 13 23 23 31 14 14 14 24 24 33 11 11 21 12 12 22 19 19 22 20 20 21 7 7 17 8 8 18 3 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 11 15 15 12 16 16 13 37 37 14 38 38 23 24 10 25 26 25 26 26 9 27 28 27 28 28 12 19 19 11 20 20 15 17 29 17 29 29 16 18 30 18 30 30 3 13 13 4 14 14 23 31 32 31 32 32 24 33 34 33 34 34 21 35 35 22 36 36 22 39 39 21 40 40 17 41 41 18 42 42 113.9801 121.3663 124.6425 113.9199 121.4399 124.632 111.8983 113.8261 121.5971 111.8947 113.848 121.6046 108.1414 108.1399 109.2985 110.5098 110.2654 108.5491 109.4939 108.6938 109.2637 110.5364 110.258 108.5584 109.5107 108.684 120.7171 120.5928 118.6719 120.7103 120.5696 118.7011 110.9705 102.0172 111.7983 111.4168 110.4254 109.9628 110.947 102.0162 111.7927 111.4264 110.4472 109.9597 123.271 119.59 117.1262 123.2568 119.6089 117.1273 102.1587 112.9732 109.0325 112.7618 112.1278 107.7547 102.1527 112.9736 109.036 112.7644 112.1216 107.7599 121.4404 118.5865 119.9619 121.4382 118.5911 119.9593 119.8786 119.2587 120.8626 119.8618 119.2698 120.8683 114.2005 119.8357 125.8528 114.196 119.8368 125.8552 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 11 11 11 15 15 15 9 9 15 15 9 9 11 11 12 12 12 16 16 16 10 10 16 16 10 10 12 12 13 37 7 7 7 37 37 37 14 38 8 8 8 38 38 38 5 5 6 6 3 3 3 25 25 25 26 26 26 3 3 19 19 3 3 12 12 4 4 11 11 5 5 17 17 29 29 5 5 5 15 15 15 29 29 29 6 6 18 18 30 30 6 6 6 16 16 16 30 30 30 13 13 31 31 32 32 14 14 33 33 34 34 11 11 35 35 12 12 36 36 19 19 39 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 9 9 9 9 9 9 11 11 11 11 15 15 15 15 10 10 10 10 10 10 12 12 12 12 16 16 16 16 7 7 13 13 13 13 13 13 8 8 14 14 14 14 14 14 23 23 24 24 10 10 10 10 10 10 10 10 10 12 12 12 12 19 19 19 19 20 20 20 20 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 21 21 21 21 22 22 22 22 22 22 22 10 25 26 10 25 26 12 19 12 19 1 13 1 13 9 27 28 9 27 28 11 20 11 20 2 14 2 14 23 23 15 17 29 15 17 29 24 24 16 18 30 16 18 30 17 41 18 42 4 27 28 4 27 28 4 27 28 4 20 4 20 21 35 21 35 22 36 22 36 1 3 1 3 1 3 23 31 32 23 31 32 23 31 32 2 4 2 4 2 4 24 33 34 24 33 34 24 33 34 7 41 7 41 7 41 8 42 8 42 8 42 22 39 22 39 21 40 21 40 20 40 20 -47.9229 -167.32 72.4878 133.2383 13.8412 -106.351 15.302 -163.1249 -165.9032 15.6699 -177.6352 3.68 3.6544 -175.0304 -48.2576 -167.6605 72.1472 132.7363 13.3334 -106.8589 15.644 -162.7462 -165.3866 16.2232 -177.3522 3.6126 3.752 -175.2832 -9.0061 -151.6425 131.5052 12.7283 -104.7282 -89.1703 152.0528 34.5963 -9.0425 -151.7139 131.5684 12.7915 -104.6582 -89.0635 152.1597 34.7099 0.8544 -175.5364 0.8452 -175.5303 65.4362 -173.945 -55.4251 -173.9621 -53.3433 65.1766 -55.4454 65.1734 -176.3067 2.1464 -179.4338 -179.397 -0.9772 179.0397 -2.1754 0.5811 179.366 179.0262 -2.1992 0.6041 179.3787 -109.2005 69.535 3.7444 -177.5201 126.2517 -55.0129 -10.9675 -132.3809 107.8436 -129.4272 109.1594 -10.6162 107.7998 -13.6136 -133.3891 -109.5525 69.5196 3.3829 -177.545 125.9081 -55.0199 -11.0288 -132.4417 107.7736 -129.4649 109.1221 -10.6625 107.7301 -13.6828 -133.4675 6.9399 -176.9233 128.4989 -55.3643 -109.6576 66.4793 6.9868 -176.8928 128.5438 -55.3357 -109.6087 66.5118 0.22 -179.8738 -178.5483 1.3578 0.197 -179.8887 -178.5611 1.3532 -0.6159 179.4712 179.4795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.21019999999976 AuxInfo=1/0/N:21,22,19,20,17,18,23,24,9,10,13,14,11,12,15,16,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1/rA:42O1O1NNNNN2N2CCC3C3CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3;s4s9;s3;s4s11;s5;s6;s1s3s13;s2s4s14;s13;s14;s11;s12;s19;s20s21;s7s17;s8s18;s9;s9;s10;s10;s13;s14;s17;s17;s18;s18;s19;s20;s5;s6;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.996076 0.000000 2.290894 5.000196 0.000000 5.002024 2.290767 2.906651 0.000000 3.323232 7.624533 3.115037 5.610108 0.000000 7.631894 3.322844 5.612707 3.115282 7.843044 0.000000 3.991093 8.985794 4.372629 6.982854 1.388475 9.202998 0.000000 8.993791 3.990915 6.985370 4.372983 9.202114 1.388459 10.559777 0.000000 3.644850 4.580595 1.483702 2.460109 3.226996 4.709874 4.611463 6.078534 0.000000 4.582423 3.644975 2.460351 1.483604 4.709463 3.228783 6.078528 4.613186 1.543655 0.000000 2.837063 4.206870 1.445780 2.498636 4.418082 5.506612 5.612008 6.796150 2.463825 2.826595 0.000000 4.208345 2.836501 2.498632 1.445781 5.504717 4.418970 6.794146 5.613117 2.826834 2.463359 1.429187 0.000000 2.405576 7.368497 2.530022 5.168212 1.517998 7.298431 2.378568 8.677317 2.929478 4.166242 3.893105 5.011758 0.000000 7.370162 2.405679 5.167244 2.529944 7.292168 1.517999 8.670984 2.378566 4.164112 2.930227 5.011139 3.892978 7.013106 0.000000 1.216471 6.395288 1.409634 4.276496 2.471661 6.806997 3.462967 8.190827 2.535797 3.638527 2.510339 3.779815 1.543354 6.484019 0.000000 6.396435 1.216467 4.275410 1.409610 6.801198 2.471610 8.184833 3.463066 3.636898 2.536154 3.779045 2.510152 6.483620 1.543319 5.662425 0.000000 2.748488 8.802442 3.851398 6.591629 2.409142 8.682933 2.359364 10.053740 4.460546 5.612751 5.056639 6.290616 1.552419 8.503372 2.547365 7.945094 0.000000 8.803022 2.748743 6.589690 3.851325 8.673697 2.409125 10.043870 2.359369 5.609777 4.461171 6.289359 5.056383 8.501655 1.552429 7.944181 2.547354 10.010348 0.000000 2.706645 5.105953 2.471129 3.770847 4.961843 6.772671 5.940321 8.009985 3.748082 4.225088 1.404289 2.442270 4.474087 6.279136 2.954582 4.926198 5.328771 7.456871 0.000000 5.107745 2.706907 3.770981 2.470878 6.770976 4.961509 8.008089 5.940426 4.225440 3.747199 2.442491 1.404270 6.279882 4.474105 4.927120 2.954730 7.458336 5.329170 2.794906 0.000000 3.981841 5.018122 3.753742 4.258724 6.334780 7.124738 7.297384 8.227795 4.881016 5.072161 2.433960 2.813518 5.862855 6.636738 4.334682 5.150630 6.676001 7.623459 1.395209 2.417721 0.000000 5.019507 3.981447 4.259000 3.753529 7.123895 6.334801 8.226618 7.297822 5.072867 4.880198 2.813799 2.433877 6.637342 5.862687 5.151342 4.334527 7.624430 6.675976 2.417819 1.395201 1.395103 0.000000 3.719848 9.571300 4.682685 7.455556 2.223306 9.647474 1.305668 11.019808 5.158083 6.512235 5.894849 7.163369 2.388332 9.285959 3.482108 8.751318 1.517927 10.732272 6.091508 8.337223 7.441914 8.459090 0.000000 9.576123 3.719947 7.456034 4.682928 9.642242 2.223286 11.014669 1.305671 6.510757 5.159359 7.163974 5.895484 9.288541 2.388337 8.754207 3.482240 10.737704 1.517928 8.337681 6.091979 8.459448 7.442366 11.593875 0.000000 3.866226 5.544800 2.157865 3.418709 2.738822 5.151992 4.065227 6.502261 1.109024 2.178622 3.418462 3.893026 2.432676 4.750536 2.662039 4.509465 3.942331 6.214230 4.610225 5.297078 5.836260 6.120665 4.597977 7.026367 0.000000 4.256437 4.418003 2.129349 2.690971 3.351904 5.013704 4.709693 6.311197 1.116847 2.202021 2.824409 3.068054 3.536286 4.141335 3.188426 3.607742 5.069893 5.419800 4.001890 4.361868 5.048196 5.198591 5.490669 6.527106 1.790835 0.000000 5.546180 3.867008 3.418970 2.157947 5.151206 2.738181 6.501849 4.064621 2.178777 1.108971 3.893107 3.418392 4.752140 2.433285 4.510665 2.662644 6.216620 3.943114 5.297141 4.609726 6.120423 5.835873 7.027378 4.598006 2.450958 2.576028 0.000000 4.420979 4.257727 2.691072 2.129197 5.016189 3.358070 6.314604 4.716110 2.202012 1.116879 3.066585 2.822672 4.146225 3.540222 3.610846 3.190444 5.426123 5.074003 4.359787 3.999210 5.195754 5.045209 6.532176 5.496274 2.575769 3.131000 1.790684 0.000000 3.167565 7.195248 2.772767 4.939197 2.205973 6.649580 3.123100 8.000649 2.727368 3.711770 4.179879 5.062306 1.112385 6.510596 2.194005 6.190090 2.214922 8.026311 5.012978 6.399309 6.360888 6.952269 3.154742 8.695440 1.946311 3.504776 4.130432 3.579723 0.000000 7.194213 3.167949 4.936692 2.772539 6.641074 2.205971 7.991855 3.122934 3.708428 2.727595 5.060651 4.179286 6.507869 1.112373 6.188066 2.194021 8.024732 2.214884 6.397655 5.012978 6.951133 6.360581 8.689891 3.154565 4.127628 3.573589 1.947654 3.507736 5.968934 0.000000 3.544763 9.338142 4.531351 7.070030 3.210687 8.842554 3.116010 10.178763 4.980919 5.956134 5.766796 6.900025 2.225908 8.825938 3.319928 8.401946 1.100543 10.359086 6.139582 8.093062 7.464328 8.339255 2.188609 10.962631 4.317116 5.706440 6.463874 5.619792 2.387581 8.339866 0.000000 2.219374 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AuxInfo=1/0/N:21,22,19,20,17,18,23,24,9,10,13,14,11,12,15,16,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1/rA:42O1O1NNNNN2N2CCC3C3CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3;s4s9;s3;s4s11;s5;s6;s1s3s13;s2s4s14;s13;s14;s11;s12;s19;s20s21;s7s17;s8s18;s9;s9;s10;s10;s13;s14;s17;s17;s18;s18;s19;s20;s5;s6;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.223012 0.000000 2.352483 5.125519 0.000000 5.129070 2.352282 2.927912 0.000000 3.407963 7.650689 3.132929 5.544144 0.000000 7.665350 3.410252 5.547590 3.132200 7.631076 0.000000 4.201341 9.046988 4.465256 6.956498 1.412396 8.969950 0.000000 9.063045 4.204745 6.959933 4.464830 8.968567 1.412369 10.283967 0.000000 3.689478 4.671857 1.476950 2.456179 3.147757 4.627195 4.553081 6.012517 0.000000 4.676459 3.689727 2.456855 1.476767 4.629839 3.147952 6.015798 4.553221 1.535003 0.000000 2.929778 4.341856 1.450587 2.517186 4.449230 5.485747 5.745258 6.857238 2.455003 2.811843 0.000000 4.344214 2.929221 2.517396 1.450443 5.483123 4.450070 6.854197 5.746612 2.812637 2.453893 1.445843 0.000000 2.445363 7.458889 2.531882 5.176318 1.504963 7.172100 2.417708 8.530770 2.890610 4.163787 3.912373 5.037560 0.000000 7.463159 2.445487 5.174858 2.531794 7.162376 1.504842 8.520906 2.417531 4.159165 2.892092 5.036744 3.912231 6.964056 0.000000 1.265353 6.525614 1.407002 4.309235 2.524834 6.731864 3.615449 8.135952 2.514824 3.647842 2.530665 3.822271 1.559004 6.481399 0.000000 6.528118 1.265327 4.307588 1.406978 6.722657 2.524300 8.126295 3.615373 3.644745 2.515548 3.821157 2.530394 6.480453 1.558908 5.696806 0.000000 2.776807 8.933677 3.870491 6.644077 2.382006 8.603219 2.386844 9.946243 4.437176 5.651398 5.106812 6.364308 1.559417 8.486212 2.576380 7.981990 0.000000 8.936483 2.777074 6.641628 3.870493 8.589327 2.381869 9.931318 2.386798 5.646235 4.438664 6.362938 5.106619 8.484012 1.559383 7.981421 2.576419 10.017958 0.000000 2.780427 5.260491 2.493856 3.800352 5.074867 6.767779 6.195753 8.103446 3.764054 4.223098 1.420483 2.465569 4.524921 6.326871 2.991684 4.987214 5.403087 7.561859 0.000000 5.262775 2.782361 3.800701 2.493356 6.765026 5.074082 8.099961 6.195869 4.224249 3.762044 2.465854 1.420382 6.327605 4.525071 4.988308 2.992036 7.563159 5.403795 2.809587 0.000000 4.089119 5.168566 3.789251 4.298773 6.437234 7.177409 7.550838 8.410345 4.902353 5.085657 2.465455 2.848477 5.929768 6.705655 4.393634 5.223329 6.780782 7.746496 1.406078 2.436219 0.000000 5.169721 4.090031 4.299404 3.788805 7.175852 6.437430 8.407789 7.552066 5.087540 4.900356 2.848957 2.465320 6.706214 5.929815 5.224147 4.393648 7.747225 6.781170 2.436445 1.406055 1.409009 0.000000 3.913620 9.680438 4.763451 7.472168 2.211502 9.452706 1.317865 10.780612 5.104751 6.480923 6.034177 7.262619 2.397378 9.174724 3.613983 8.738141 1.521831 10.653536 6.339256 8.482667 7.710625 8.683121 0.000000 9.690680 3.916400 7.472867 4.763398 9.444478 2.211468 10.772444 1.317876 6.476482 5.105583 7.263860 6.035149 9.178706 2.397256 8.743078 3.614204 10.661438 1.521837 8.484285 6.340169 8.684672 7.712061 11.393564 0.000000 3.870916 5.609581 2.126655 3.396476 2.655875 5.008882 3.970625 6.339505 1.097782 2.152552 3.388343 3.864746 2.372657 4.711536 2.613468 4.492029 3.893434 6.212633 4.604530 5.284090 5.838912 6.120996 4.489009 6.905196 0.000000 4.280172 4.517002 2.131222 2.665285 3.226547 4.952989 4.591290 6.281771 1.107821 2.172197 2.830417 3.034508 3.457922 4.157163 3.154373 3.617143 4.988145 5.500017 4.047100 4.332023 5.083549 5.201960 5.382954 6.530919 1.792197 0.000000 5.613200 3.871557 3.397058 2.126803 5.011199 2.649083 6.342623 3.964143 2.152651 1.097753 3.864695 3.388211 4.714993 2.372623 4.494220 2.614222 6.216547 3.894161 5.283941 4.603667 6.120316 5.838144 6.909044 4.485826 2.421144 2.518295 0.000000 4.525639 4.283935 2.666161 2.130957 4.962039 3.236269 6.292313 4.601033 2.172402 1.107805 3.030995 2.826306 4.168365 3.466433 3.623685 3.158283 5.512310 4.996537 4.326781 4.040597 5.194933 5.076227 6.542986 5.392454 2.518435 3.087314 1.792050 0.000000 3.203399 7.321124 2.802800 4.996490 2.177283 6.543248 3.072920 7.848316 2.750323 3.762531 4.220339 5.127536 1.110865 6.499416 2.207555 6.230365 2.201965 8.035256 5.063794 6.487701 6.435505 7.046768 3.058937 8.584692 1.940056 3.497207 4.157040 3.637676 0.000000 7.320148 3.201977 4.992439 2.803105 6.529491 2.177096 7.834101 3.072161 3.756370 2.752775 5.124930 4.219643 6.494666 1.110853 6.227088 2.207740 8.031817 2.201886 6.485220 5.064150 7.045100 6.435302 8.575568 3.058194 4.152476 3.623874 1.944379 3.506244 6.005567 0.000000 3.440548 9.439344 4.493603 7.100625 3.243293 8.745428 3.193188 10.035400 4.961929 5.989389 5.737945 6.922216 2.234170 8.807797 3.264236 8.422156 1.103135 10.358057 6.097011 8.139134 7.455519 8.375359 2.198164 10.857893 4.294631 5.653148 6.492259 5.678994 2.381943 8.372698 0.000000 2.205582 9.058250 3.937003 6.824884 3.032633 9.020823 3.077801 10.392952 4.828626 6.014148 4.946948 6.312732 2.187261 8.888613 2.532730 8.209370 1.107306 10.414662 4.953095 7.374834 6.263404 7.361707 2.193533 11.098367 4.506095 5.379175 6.726547 5.835230 2.996079 8.538842 1.785501 0.000000 9.436366 3.438464 7.095285 4.493496 8.725664 3.243526 10.013577 3.193418 5.982802 4.963888 6.918559 5.736692 8.800257 2.234149 8.416958 3.264002 10.351669 1.103141 8.135354 6.097442 8.372752 7.455044 10.842947 2.198205 6.487428 5.664500 4.298047 5.661775 8.371494 2.381986 10.737185 10.809097 0.000000 9.060893 2.206614 6.822776 3.937244 9.006871 3.031959 10.377600 3.077379 6.009987 4.829986 6.311665 4.947055 8.886364 2.187288 8.208872 2.533029 10.414416 1.107320 7.373780 4.954294 7.361268 6.264185 11.089939 2.193472 6.723500 5.825276 4.507096 5.385883 8.542260 2.996422 10.815327 10.707221 1.785576 0.000000 2.051715 6.297140 2.695780 4.675640 4.720409 7.599152 5.668718 8.966162 4.121738 4.845076 2.163724 3.448180 4.137953 7.199627 2.646086 5.939878 4.749195 8.501014 1.088340 3.897808 2.165657 3.422791 5.668706 9.407162 4.778293 4.442935 5.894436 4.880793 4.844760 7.257164 5.485066 4.144504 9.038786 8.377526 0.000000 6.300016 2.057366 4.675878 2.695218 7.595491 4.717471 8.961762 5.666710 4.845827 4.119562 3.448415 2.163696 7.200464 4.138428 5.941139 2.647259 8.502683 4.750924 3.897825 1.088355 3.422624 2.165620 9.405288 5.668949 5.894326 4.885161 4.777137 4.436571 7.260224 4.846429 9.043483 8.378984 5.487755 4.147029 4.986097 0.000000 4.150078 7.214531 3.282815 5.220446 1.020940 7.138144 2.049924 8.429639 2.850914 4.291125 4.567034 5.376751 2.217495 6.568009 3.096353 6.262477 3.319185 7.932586 5.391347 6.692433 6.698207 7.264715 3.081404 8.822052 2.324072 2.699524 4.489495 4.796624 2.521427 5.833839 4.060879 4.025933 7.974019 8.404813 5.222260 7.418488 0.000000 7.231316 4.151404 5.224661 3.280948 7.142879 1.020940 8.436643 2.050144 4.288698 2.849849 5.379113 4.566780 6.581115 2.217460 6.273665 3.095101 7.950242 3.319438 6.694795 5.388827 7.265269 6.696828 8.835384 3.081756 4.487281 4.788240 2.314127 2.708921 5.850559 2.521720 7.997143 8.422049 4.061840 4.025356 7.422193 5.217256 6.699257 0.000000 4.483466 6.169176 4.656288 5.393539 7.067224 8.250173 8.059933 9.466825 5.870856 6.145999 3.448174 3.943196 6.564120 7.791671 5.031322 6.297234 7.225944 8.799275 2.163431 3.434325 1.094811 2.183247 8.131339 9.737352 6.757780 6.038576 7.191861 6.211486 7.169679 8.134881 7.915967 6.567546 9.421202 8.367171 2.484847 4.335818 7.425701 8.330474 0.000000 6.170362 4.485701 5.394163 4.655886 8.248352 7.066761 9.463864 8.060626 6.147923 5.868684 3.943670 3.448116 7.792218 6.564507 6.298058 5.031780 8.800021 7.227043 3.434526 2.163524 2.183302 1.094804 9.735546 8.132920 7.192551 6.218828 6.756855 6.030725 8.136663 7.170197 9.424029 8.367635 7.916700 6.569143 4.335943 2.484968 8.329630 7.423359 2.532345 0.000000 4.754249 10.762247 5.822258 8.559575 3.243423 10.519110 2.087236 11.836375 6.194938 7.566870 7.054519 8.316855 3.462992 10.255299 4.621290 9.827740 2.334495 11.730263 7.256767 9.507832 8.600710 9.638965 1.090673 12.461644 5.562102 6.448907 7.979689 7.602879 4.067459 9.637881 2.736592 2.784712 11.900645 12.175109 6.503832 10.450361 4.053761 9.880062 8.937105 10.673205 0.000000 10.773081 4.757397 8.560325 5.822328 10.509981 3.243390 11.827097 2.087255 7.562268 6.195752 8.318326 7.055744 10.259250 3.462873 9.832870 4.621665 11.738466 2.334522 9.509807 7.258137 9.641026 8.602698 12.461223 1.090670 7.975593 7.590362 5.558909 6.458450 9.647185 4.066609 11.916434 12.184029 2.736536 2.784830 10.452578 6.504596 9.865462 4.054136 10.675597 8.939363 13.525184 0.000000 0.3860071 0.1312491 0.1046182 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= 263 263 263 263 264 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 13714 LenP2D= 43126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.43D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 262 262 263 263 264 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1097.54329919989 -1097.26048958353 0.282809616362 -1097.84224473473 -0.581755151199 -1097.92548996471 -0.083245229977 -1097.94500024758 -0.019510282875 -1097.94887774773 -0.003877500152 -1097.94907241858 -0.000194670852 -1097.94910830376 -0.000035885172 -1097.94911601906 -0.000007715300 -1097.94906809325 0.000047925811 -1097.94906810567 -0.000000012424 -1097.94906863823 -0.000000532560 -1097.94906907201 -0.000000433780 -1097.94906916035 -0.000000088337 -1097.94906916242 -0.000000002076 -1097.94906916257 -0.000000000145 -1097.94906916264 -0.000000000069 -1097.94906916267 -0.000000000028 -1097.94906916 18 1.093556134337e+03 -6.600949746433e+03 2.388750995030e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.51930986e-03 2.13218264e+00 -6.72423799e-03 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 8 8 7 7 7 7 7 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 0.038370908 -0.052110683 -0.026526413 -0.038272142 -0.052028508 0.026815748 -0.003712731 0.010866162 0.004701740 0.003741521 0.010834040 -0.004707933 -0.015036002 0.007341823 -0.009923476 0.015080116 0.007356471 0.009838629 0.025163902 0.005611100 0.021162333 -0.025260472 0.005560138 -0.021061250 0.002845024 0.000646838 0.003429857 -0.002840558 0.000590383 -0.003467891 0.005333161 0.011273291 -0.001964851 -0.005366760 0.011283777 0.001911108 -0.003748405 -0.002357580 -0.005277892 0.003758056 -0.002349560 0.005278223 -0.037078923 0.041912773 0.015214864 0.037014060 0.041860078 -0.015499935 0.001030503 -0.007529992 -0.005609549 -0.001001969 -0.007519044 0.005623349 0.014706092 -0.005928596 0.000898420 -0.014654808 -0.005880707 -0.000874715 0.005518672 -0.007596514 0.001026813 -0.005540048 -0.007607073 -0.001005240 -0.009274705 -0.000871333 -0.012513092 0.009328400 -0.000833369 0.012468792 -0.002048372 -0.006915390 -0.000673792 -0.002491172 0.000782379 -0.005681822 0.002038851 -0.006893488 0.000730763 0.002484765 0.000805288 0.005701729 0.003904674 -0.000766890 0.002849107 -0.003899263 -0.000771483 -0.002835191 0.001099853 0.002757822 -0.001556741 -0.004989587 0.003503420 0.003116493 -0.001093362 0.002763606 0.001555092 0.004975488 0.003491318 -0.003147867 -0.006793149 0.001269736 -0.000150402 0.006763376 0.001254384 0.000125984 0.000193290 -0.001614021 0.005987275 -0.000218424 -0.001629296 -0.005983692 0.002478432 -0.003014605 0.000338152 -0.002480885 -0.003021195 -0.000333426 0.006243003 0.002745188 0.006276118 -0.006270412 0.002729312 -0.006255419 0.052110683 0.013309502 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1097.96642139146 -1097.96648124809 -0.000059856621 -1097.96647796687 0.000003281212 -1097.96648213902 -0.000004172147 -1097.96648221080 -0.000000071780 -1097.96648226382 -0.000000053020 -1097.96648226827 -0.000000004450 -1097.96648226872 -0.000000000450 -1097.96648226874 -0.000000000018 -1097.96648226881 -0.000000000073 -1097.96648227 10 1.092851424440e+03 -6.570450640964e+03 2.373685074613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V -18.757529 -18.757471 -14.072447 -14.072333 -14.039056 -14.039048 -14.037300 -14.037293 -10.023318 -10.023297 -9.978655 -9.978564 -9.970227 -9.970217 -9.967953 -9.967727 -9.931003 -9.930991 -9.916458 -9.916444 -9.907596 -9.907275 -9.905102 -9.904968 -0.975799 -0.972749 -0.936592 -0.936537 -0.912637 -0.875788 -0.786607 -0.757836 -0.757349 -0.727959 -0.721135 -0.721082 -0.690141 -0.687257 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22.421253 22.478405 22.478637 22.500180 22.568592 22.574699 22.581803 22.582317 22.609786 22.639769 22.641098 22.675226 22.680985 22.778400 31.403409 31.404931 31.483807 31.484469 31.505412 31.517858 41.541887 41.542483 29.116908 29.116916 22.045840 22.045834 22.047849 22.047849 22.048734 22.048738 15.957620 15.957653 15.957160 15.955560 15.957987 15.957987 15.956990 15.955491 15.955338 15.955340 15.955972 15.955970 15.954658 15.955427 15.953312 15.953709 2.343551 2.433842 1.928788 1.935799 2.011120 2.163462 1.525234 1.914580 1.902991 1.674192 1.618583 1.617655 1.707926 1.647302 1.718928 1.633916 1.580861 1.488851 1.645060 1.537463 1.534442 1.482414 1.523472 1.416656 1.210089 1.253441 1.340294 1.239680 1.400737 1.364694 1.305907 1.520293 1.508003 1.506400 1.522849 1.420332 1.598058 1.432483 1.311654 1.537223 1.412490 1.495922 1.715085 1.455890 1.486956 1.480521 1.445309 1.409655 1.474637 1.477981 1.496582 1.467891 1.463447 1.724028 2.012547 1.986614 1.949688 2.280617 1.807834 1.676541 1.718512 1.712898 1.932250 1.922637 1.803094 1.806094 1.700053 1.750407 1.279039 1.405077 2.101138 1.343368 1.548817 1.480672 1.628338 1.645100 1.437539 1.830414 1.629491 1.665554 1.811653 1.628373 1.566971 1.457747 1.410975 1.654400 1.417656 1.502179 1.550670 1.508916 1.608290 1.333852 1.859637 1.833362 1.669288 1.409539 1.440417 1.594869 1.286550 1.874289 1.147765 1.503045 1.665452 1.427134 1.461835 1.391232 1.771246 1.492734 1.880306 1.549932 1.772908 1.587661 1.702061 1.423359 1.813158 1.725580 1.638015 1.862149 1.781415 1.512728 1.686627 2.072370 2.045739 1.690135 2.223238 1.939994 2.063343 1.661159 2.233369 1.804702 1.451438 1.834482 2.109095 1.747066 1.886831 1.766537 2.340435 1.934934 1.690573 1.837848 1.984904 1.967486 2.875714 2.368482 1.630165 2.090426 2.373992 2.626298 2.538664 2.472047 2.021267 1.959982 2.201900 2.590904 2.356414 2.575968 2.365316 1.993009 1.980485 1.959936 2.175104 2.115244 1.839888 3.179819 2.672435 2.104672 2.207158 2.108023 2.336226 2.513560 2.319090 2.543286 2.425224 2.528419 2.388900 2.348690 2.498490 2.702268 2.426783 2.533015 2.445340 2.499421 2.664779 2.850462 2.713147 2.638779 2.994243 2.917766 2.773993 2.972833 2.972955 2.941120 2.822049 2.877494 2.857284 2.845100 2.890403 2.903910 2.669446 2.850992 2.632981 2.698644 2.801013 3.080996 3.056872 3.010508 2.810110 2.677983 2.806900 2.841743 3.109248 2.797011 2.836492 3.150967 3.139705 2.918375 2.794069 3.010176 2.961474 3.514667 3.267495 3.291538 3.586344 3.442754 3.858419 4.150406 5.095788 5.040319 57.409003 57.408866 57.409564 57.408170 57.408327 57.410394 57.410821 57.396987 57.402358 57.401879 57.387544 57.377598 57.377985 57.397219 57.399900 57.383324 80.095056 80.095063 80.047778 80.052960 80.065531 80.070003 105.844786 105.844900 1.092851424440D+03 PT6529.500S 2018-02-13T21:57:42.000+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 39 40 41 42 O O N N N N N 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 -0.222449 -0.222290 -0.230964 -0.231128 -0.324979 -0.325014 0.002481 0.002510 -0.393447 -0.394055 0.314141 0.314374 -0.341569 -0.341519 0.279830 0.279723 -0.527101 -0.527074 -0.320726 -0.320769 -0.266839 -0.266796 -0.264774 -0.264800 0.214905 0.249026 0.214971 0.249084 0.248356 0.248341 0.228678 0.286771 0.228672 0.286756 0.289774 0.289570 0.287609 0.287575 0.233266 0.233280 0.258301 0.258299 0.00000 -14.03905 -14.03730 -14.03729 -10.02332 -10.02330 -9.97865 -9.97856 -9.97023 -9.97022 -9.96795 -9.96773 -9.93100 -9.93099 -9.91646 -9.91644 -9.90760 -9.90727 -9.90510 -9.90497 -0.97580 -0.97275 -0.93659 -0.93654 -0.91264 -0.87579 -0.78661 -0.75784 -0.75735 -0.72796 -0.72113 -0.72108 -0.69014 -0.68726 -0.62388 -0.61792 -0.60679 -0.57723 -0.56267 -0.53963 -0.53909 -0.52399 -0.51092 -0.50004 -0.49501 -0.48761 -0.48039 -0.47026 -0.46879 -0.43485 -0.42402 -0.42121 -0.41187 -0.40749 -0.40464 -0.39909 -0.39399 -0.38221 -0.38170 -0.37556 -0.36979 -0.36774 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0.61234 0.62259 0.64461 0.64584 0.67505 0.67635 0.68110 0.69547 0.71283 0.71350 0.72880 0.73738 0.76338 0.78029 0.79329 0.79435 0.79961 0.80560 0.82319 0.85454 0.87242 0.88446 0.88835 0.92865 0.93076 0.93508 0.95442 0.95559 0.96198 0.97157 0.97817 0.98979 1.00447 1.01042 1.02932 1.03157 1.04193 1.07126 1.08399 1.09896 1.10193 1.10354 1.11669 1.14799 1.16170 1.17837 1.18515 1.19178 1.20351 1.21134 1.23237 1.24228 1.26014 1.30246 1.35216 1.36532 1.40704 1.42912 1.43792 1.45505 1.47175 1.51968 1.51976 1.69350 1.69951 22.29776 22.41872 22.42125 22.47840 22.47864 22.50018 22.56859 22.57470 22.58180 22.58232 22.60979 22.63977 22.64110 22.67523 22.68098 22.77840 31.40341 31.40493 31.48381 31.48447 31.50541 31.51786 41.54189 41.54248 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13251 0.85918 0.97216 0.86999 1.19340 1.15449 1.03189 0.38038 0.30235 0.36483 1.13252 0.85918 0.97221 0.86987 1.19296 1.15482 1.03190 0.38084 0.30303 0.36344 1.15918 0.83103 0.81754 0.73543 0.99025 0.95722 1.13224 0.12873 0.10439 0.35783 1.15918 0.83103 0.81749 0.73549 0.99100 0.95774 1.13115 0.13064 0.10521 0.35526 1.15936 0.83100 0.83657 0.76081 0.88492 1.16645 0.98050 0.11496 0.44029 0.19346 1.15936 0.83100 0.83655 0.76071 0.88463 1.16736 0.97998 0.11481 0.44125 0.19284 1.16008 0.83007 0.91779 0.76419 0.83368 0.87689 1.10797 -0.01292 0.26886 0.24463 1.16008 0.83007 0.91777 0.76416 0.83417 0.87618 1.10823 -0.01164 0.26861 0.24357 1.17425 0.81417 0.72946 0.66551 0.87278 0.84875 0.93659 0.05135 0.11877 0.19431 1.17425 0.81417 0.72939 0.66618 0.87294 0.84956 0.93570 0.05176 0.11941 0.19398 1.17434 0.81399 0.75588 0.33068 0.88153 0.85004 0.84955 -0.09055 -0.09292 0.22376 1.17433 0.81399 0.75587 0.33039 0.88142 0.85007 0.84978 -0.09161 -0.09296 0.22383 1.17437 0.81401 0.72811 0.66232 0.91295 0.88809 0.78913 0.13360 0.16082 0.02676 1.17437 0.81401 0.72812 0.66229 0.91297 0.88835 0.78896 0.13347 0.16109 0.02689 1.17456 0.81408 0.79051 0.24431 0.82052 0.89899 0.75155 0.07121 0.01359 0.15016 1.17456 0.81408 0.79052 0.24428 0.82016 0.89865 0.75222 0.07218 0.01439 0.14885 1.17425 0.81418 0.72671 0.65674 0.81733 0.95736 0.91155 0.07093 0.21800 0.16471 1.17425 0.81418 0.72673 0.65662 0.81736 0.95730 0.91155 0.07081 0.21816 0.16471 1.17434 0.81401 0.75228 0.57203 0.97089 0.89654 0.76221 0.16922 -0.00859 0.22875 1.17434 0.81401 0.75232 0.57159 0.97050 0.89673 0.76232 0.16938 -0.00817 0.22856 1.17439 0.81410 0.75341 0.54942 0.91951 0.93496 0.75776 0.00766 0.10672 0.24078 1.17439 0.81410 0.75342 0.54920 0.91953 0.93491 0.75784 0.00786 0.10648 0.24095 1.17442 0.81428 0.77088 0.47183 0.93765 0.80823 0.82990 0.15487 0.21678 0.09737 1.17442 0.81428 0.77086 0.47189 0.93758 0.80825 0.82996 0.15574 0.21691 0.09641 0.51862 0.24867 0.50955 0.24041 0.51866 0.24859 0.50953 0.24009 0.51670 0.23862 0.51666 0.23834 0.51074 0.26077 0.49850 0.21092 0.51074 0.26073 0.49851 0.21098 0.50602 0.18860 0.50617 0.18925 0.50120 0.20161 0.50121 0.20164 0.51537 0.25233 0.51536 0.25232 0.51044 0.23555 0.51044 0.23555 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 39 40 41 42 O O N N N N N 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 -0.261189 -0.260772 -0.213838 -0.214193 -0.368322 -0.368499 0.008769 0.008814 -0.405939 -0.407344 0.303698 0.304892 -0.290167 -0.290516 0.270520 0.270109 -0.511766 -0.511663 -0.331676 -0.331589 -0.258702 -0.258677 -0.276215 -0.276317 0.232701 0.250034 0.232746 0.250378 0.244681 0.244996 0.228492 0.290586 0.228533 0.290509 0.305377 0.304584 0.297186 0.297145 0.232304 0.232313 0.254006 0.254009 0.00000 2.27420673e-03 1.62503004e+00 -1.62246219e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0058 4.1304 -0.0412 4.1306 -162.8406 -132.3534 -146.5664 0.0275 -17.6355 -0.0191 -15.5871 14.9001 0.6871 0.0275 -17.6355 -0.0191 1.2368 -105.4157 -0.6133 -0.1349 -20.5217 0.0169 -0.1372 0.6573 -0.1065 -62.4131 -9355.2502 -2994.3306 -609.9880 3.8175 -364.7773 1.0651 -1.5517 269.8641 -1.2482 -2268.9725 -1849.3074 -676.8877 0.2302 -0.7307 -0.5917 0 -1097.9664823 4.13E-9 6.913E-5 -11.5886513,11.0778267,0.5108245,0.0204297,-13.1115653,-0.0142084 C01 [X(C16H18N6O2)] 0.0022742 1.62503 -0.0162246 @ -0.000009716 0.000055773 -0.000188819 -0.000037095 -0.000047110 -0.000074565 -0.000093568 0.000072303 -0.000054374 0.000019282 0.000065439 -0.000064988 -0.000044582 -0.000088453 -0.000057503 -0.000044586 -0.000020935 0.000013284 -0.000035095 0.000016966 -0.000034833 0.000007763 0.000035781 -0.000007440 -0.000104967 0.000020020 0.000009528 0.000085092 -0.000002020 -0.000024717 -0.000085929 0.000033134 0.000019354 0.000088641 0.000020673 -0.000026789 -0.000053288 0.000171543 -0.000054303 0.000013329 0.000037498 -0.000192862 0.000215629 -0.000195451 0.000418980 0.000053844 -0.000036145 0.000279744 0.000001282 0.000025463 -0.000044530 -0.000009225 0.000030317 0.000027530 0.000060504 0.000016058 -0.000025596 -0.000065640 0.000069766 0.000019950 0.000038133 -0.000009793 0.000008513 -0.000051363 -0.000022650 -0.000002495 0.000013495 -0.000025491 0.000059700 -0.000001191 -0.000016964 -0.000076855 0.000008479 -0.000020373 -0.000001582 0.000015629 -0.000027737 -0.000008519 0.000001701 -0.000018899 0.000022225 -0.000019523 -0.000018918 0.000012478 0.000049115 0.000034201 -0.000007550 0.000029094 -0.000012198 0.000032861 -0.000005280 -0.000017969 -0.000024739 0.000013997 -0.000022302 0.000008937 0.000009319 -0.000044720 0.000023307 -0.000003773 -0.000004165 0.000031638 -0.000008741 -0.000016591 -0.000001191 -0.000009105 -0.000012963 0.000002198 -0.000042357 0.000003725 0.000004424 0.000000538 0.000019872 -0.000017241 0.000003857 -0.000012131 0.000000861 -0.000004378 -0.000012920 -0.000003221 0.000017554 -0.000011676 -0.000031740 -0.000016878 -0.000009959 0.000030938 308.21019999999976 AuxInfo=1/0/N:21,22,19,20,17,18,23,24,9,10,13,14,11,12,15,16,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1/rA:42O1O1NNNNN2N2CCC3C3CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3;s4s9;s3;s4s11;s5;s6;s1s3s13;s2s4s14;s13;s14;s11;s12;s19;s20s21;s7s17;s8s18;s9;s9;s10;s10;s13;s14;s17;s17;s18;s18;s19;s20;s5;s6;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000254838 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H18N6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.21019999999976 0 1 AuxInfo=1/0/N:21,22,19,20,17,18,23,24,9,10,13,14,11,12,15,16,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1/rA:42O1O1NNNNN2N2CCC3C3CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3;s4s9;s3;s4s11;s5;s6;s1s3s13;s2s4s14;s13;s14;s11;s12;s19;s20s21;s7s17;s8s18;s9;s9;s10;s10;s13;s14;s17;s17;s18;s18;s19;s20;s5;s6;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29212.inp" -scrdir="/scratch/" chk=000254838-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 000254838 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 16 16 14 14 14 14 14 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 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 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 0 0 2 2 2 2 2 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 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 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| 0.000444 0.000076 0.038155 0.010813 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.111634e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2005.9475903153 276 648 276 86 86 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 42 42 42 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 0 0 0 0 308.21019999999976 AuxInfo=1/0/N:21,22,19,20,17,18,23,24,9,10,13,14,11,12,15,16,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1/rA:42O1O1NNNNN2N2CCC3C3CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3;s4s9;s3;s4s11;s5;s6;s1s3s13;s2s4s14;s13;s14;s11;s12;s19;s20s21;s7s17;s8s18;s9;s9;s10;s10;s13;s14;s17;s17;s18;s18;s19;s20;s5;s6;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.223012 0.000000 2.352484 5.125519 0.000000 5.129070 2.352282 2.927912 0.000000 3.407964 7.650689 3.132929 5.544144 0.000000 7.665351 3.410252 5.547591 3.132200 7.631077 0.000000 4.201340 9.046988 4.465256 6.956497 1.412396 8.969950 0.000000 9.063045 4.204745 6.959933 4.464830 8.968568 1.412369 10.283967 0.000000 3.689478 4.671857 1.476949 2.456178 3.147758 4.627195 4.553081 6.012517 0.000000 4.676459 3.689727 2.456855 1.476767 4.629840 3.147952 6.015798 4.553222 1.535003 0.000000 2.929778 4.341856 1.450587 2.517187 4.449231 5.485748 5.745258 6.857239 2.455004 2.811843 0.000000 4.344214 2.929221 2.517397 1.450443 5.483123 4.450070 6.854197 5.746612 2.812637 2.453892 1.445843 0.000000 2.445363 7.458889 2.531882 5.176318 1.504964 7.172100 2.417707 8.530771 2.890610 4.163787 3.912374 5.037560 0.000000 7.463159 2.445487 5.174858 2.531794 7.162377 1.504842 8.520906 2.417532 4.159164 2.892092 5.036744 3.912231 6.964055 0.000000 1.265353 6.525613 1.407002 4.309235 2.524835 6.731864 3.615448 8.135952 2.514824 3.647841 2.530665 3.822270 1.559004 6.481398 0.000000 6.528117 1.265327 4.307587 1.406978 6.722657 2.524301 8.126295 3.615373 3.644745 2.515548 3.821156 2.530393 6.480453 1.558908 5.696805 0.000000 2.776807 8.933678 3.870491 6.644077 2.382006 8.603219 2.386844 9.946244 4.437177 5.651398 5.106812 6.364308 1.559417 8.486212 2.576381 7.981990 0.000000 8.936484 2.777075 6.641629 3.870494 8.589328 2.381870 9.931318 2.386799 5.646236 4.438665 6.362939 5.106619 8.484012 1.559384 7.981422 2.576421 10.017959 0.000000 2.780427 5.260492 2.493857 3.800353 5.074867 6.767780 6.195753 8.103447 3.764054 4.223099 1.420483 2.465570 4.524921 6.326871 2.991684 4.987214 5.403087 7.561860 0.000000 5.262776 2.782361 3.800702 2.493357 6.765027 5.074082 8.099961 6.195870 4.224249 3.762044 2.465854 1.420382 6.327605 4.525070 4.988308 2.992036 7.563160 5.403796 2.809587 0.000000 4.089119 5.168567 3.789251 4.298773 6.437235 7.177409 7.550838 8.410346 4.902353 5.085657 2.465454 2.848477 5.929768 6.705654 4.393634 5.223329 6.780782 7.746497 1.406078 2.436219 0.000000 5.169721 4.090031 4.299404 3.788806 7.175853 6.437431 8.407789 7.552067 5.087540 4.900356 2.848957 2.465320 6.706214 5.929815 5.224147 4.393648 7.747225 6.781171 2.436445 1.406055 1.409009 0.000000 3.913620 9.680438 4.763451 7.472168 2.211502 9.452707 1.317866 10.780612 5.104752 6.480923 6.034178 7.262619 2.397378 9.174723 3.613983 8.738141 1.521830 10.653537 6.339256 8.482668 7.710625 8.683121 0.000000 9.690680 3.916400 7.472867 4.763398 9.444479 2.211468 10.772444 1.317876 6.476482 5.105583 7.263860 6.035149 9.178706 2.397256 8.743078 3.614205 10.661439 1.521837 8.484285 6.340170 8.684673 7.712062 11.393564 0.000000 3.870916 5.609580 2.126654 3.396475 2.655876 5.008882 3.970625 6.339505 1.097782 2.152552 3.388343 3.864746 2.372657 4.711536 2.613468 4.492029 3.893435 6.212633 4.604530 5.284090 5.838911 6.120996 4.489010 6.905196 0.000000 4.280171 4.517002 2.131221 2.665285 3.226547 4.952990 4.591289 6.281772 1.107821 2.172198 2.830417 3.034508 3.457922 4.157163 3.154373 3.617143 4.988145 5.500018 4.047100 4.332023 5.083549 5.201960 5.382954 6.530919 1.792197 0.000000 5.613200 3.871557 3.397058 2.126803 5.011199 2.649084 6.342622 3.964144 2.152650 1.097753 3.864696 3.388211 4.714992 2.372623 4.494219 2.614222 6.216547 3.894162 5.283942 4.603668 6.120317 5.838145 6.909044 4.485827 2.421143 2.518295 0.000000 4.525638 4.283935 2.666160 2.130957 4.962039 3.236269 6.292312 4.601034 2.172402 1.107805 3.030995 2.826305 4.168364 3.466433 3.623684 3.158283 5.512310 4.996538 4.326781 4.040597 5.194933 5.076227 6.542986 5.392454 2.518434 3.087314 1.792050 0.000000 3.203399 7.321123 2.802800 4.996490 2.177283 6.543248 3.072920 7.848316 2.750323 3.762531 4.220339 5.127536 1.110865 6.499415 2.207555 6.230365 2.201966 8.035256 5.063794 6.487701 6.435505 7.046768 3.058938 8.584692 1.940056 3.497207 4.157039 3.637675 0.000000 7.320148 3.201978 4.992439 2.803106 6.529491 2.177097 7.834101 3.072162 3.756370 2.752775 5.124931 4.219644 6.494666 1.110853 6.227088 2.207741 8.031818 2.201887 6.485220 5.064150 7.045100 6.435303 8.575568 3.058194 4.152475 3.623874 1.944379 3.506245 6.005566 0.000000 3.440548 9.439344 4.493603 7.100625 3.243293 8.745428 3.193188 10.035401 4.961929 5.989389 5.737945 6.922216 2.234170 8.807796 3.264236 8.422156 1.103135 10.358058 6.097010 8.139134 7.455519 8.375359 2.198163 10.857893 4.294631 5.653147 6.492258 5.678994 2.381943 8.372698 0.000000 2.205581 9.058250 3.937002 6.824883 3.032633 9.020823 3.077801 10.392952 4.828625 6.014147 4.946947 6.312731 2.187261 8.888612 2.532730 8.209370 1.107306 10.414662 4.953094 7.374834 6.263403 7.361707 2.193533 11.098367 4.506095 5.379174 6.726546 5.835229 2.996079 8.538842 1.785501 0.000000 9.436366 3.438464 7.095284 4.493496 8.725664 3.243526 10.013576 3.193418 5.982801 4.963888 6.918559 5.736691 8.800257 2.234150 8.416957 3.264002 10.351669 1.103140 8.135355 6.097442 8.372752 7.455044 10.842947 2.198206 6.487427 5.664500 4.298047 5.661775 8.371493 2.381985 10.737185 10.809097 0.000000 9.060893 2.206614 6.822775 3.937244 9.006871 3.031959 10.377599 3.077379 6.009987 4.829985 6.311665 4.947054 8.886364 2.187288 8.208871 2.533029 10.414417 1.107321 7.373780 4.954294 7.361268 6.264185 11.089939 2.193472 6.723500 5.825276 4.507096 5.385883 8.542260 2.996423 10.815327 10.707221 1.785576 0.000000 2.051715 6.297141 2.695781 4.675640 4.720410 7.599153 5.668718 8.966163 4.121739 4.845077 2.163724 3.448181 4.137953 7.199627 2.646086 5.939878 4.749195 8.501015 1.088340 3.897809 2.165656 3.422791 5.668706 9.407163 4.778293 4.442935 5.894436 4.880792 4.844760 7.257165 5.485066 4.144504 9.038786 8.377526 0.000000 6.300015 2.057366 4.675878 2.695218 7.595491 4.717472 8.961761 5.666710 4.845827 4.119562 3.448414 2.163696 7.200464 4.138428 5.941139 2.647259 8.502683 4.750925 3.897826 1.088354 3.422624 2.165620 9.405287 5.668949 5.894325 4.885161 4.777137 4.436571 7.260223 4.846429 9.043483 8.378984 5.487755 4.147029 4.986097 0.000000 4.150078 7.214531 3.282815 5.220446 1.020940 7.138145 2.049924 8.429639 2.850914 4.291125 4.567035 5.376751 2.217495 6.568009 3.096353 6.262476 3.319185 7.932586 5.391347 6.692433 6.698207 7.264715 3.081404 8.822052 2.324072 2.699524 4.489494 4.796623 2.521427 5.833839 4.060879 4.025933 7.974019 8.404813 5.222260 7.418487 0.000000 7.231316 4.151404 5.224660 3.280947 7.142879 1.020940 8.436643 2.050144 4.288698 2.849849 5.379114 4.566780 6.581115 2.217460 6.273665 3.095101 7.950243 3.319438 6.694795 5.388827 7.265269 6.696828 8.835384 3.081756 4.487280 4.788240 2.314128 2.708921 5.850559 2.521721 7.997143 8.422048 4.061840 4.025356 7.422193 5.217256 6.699257 0.000000 4.483466 6.169177 4.656289 5.393539 7.067224 8.250173 8.059933 9.466825 5.870856 6.145999 3.448174 3.943196 6.564120 7.791671 5.031321 6.297233 7.225944 8.799275 2.163430 3.434325 1.094811 2.183247 8.131338 9.737353 6.757779 6.038576 7.191861 6.211485 7.169679 8.134882 7.915967 6.567545 9.421202 8.367171 2.484846 4.335818 7.425701 8.330474 0.000000 6.170362 4.485701 5.394163 4.655886 8.248353 7.066761 9.463865 8.060626 6.147923 5.868684 3.943670 3.448116 7.792218 6.564507 6.298059 5.031780 8.800022 7.227044 3.434527 2.163525 2.183302 1.094805 9.735546 8.132921 7.192551 6.218829 6.756855 6.030725 8.136664 7.170197 9.424030 8.367636 7.916700 6.569143 4.335944 2.484968 8.329630 7.423359 2.532345 0.000000 4.754249 10.762248 5.822259 8.559575 3.243423 10.519111 2.087236 11.836376 6.194939 7.566871 7.054520 8.316855 3.462993 10.255299 4.621290 9.827740 2.334495 11.730264 7.256768 9.507833 8.600711 9.638966 1.090673 12.461645 5.562103 6.448907 7.979689 7.602879 4.067460 9.637881 2.736592 2.784712 11.900645 12.175109 6.503833 10.450361 4.053762 9.880062 8.937105 10.673206 0.000000 10.773081 4.757396 8.560324 5.822327 10.509981 3.243389 11.827096 2.087254 7.562267 6.195751 8.318326 7.055743 10.259250 3.462873 9.832869 4.621665 11.738466 2.334522 9.509807 7.258136 9.641025 8.602698 12.461222 1.090670 7.975592 7.590362 5.558909 6.458450 9.647185 4.066609 11.916433 12.184028 2.736536 2.784830 10.452578 6.504595 9.865461 4.054136 10.675597 8.939363 13.525184 0.000000 C16H18N6O2 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 0 0 0 0 308.21019999999976 AuxInfo=1/0/N:21,22,19,20,17,18,23,24,9,10,13,14,11,12,15,16,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1/rA:42O1O1NNNNN2N2CCC3C3CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3;s4s9;s3;s4s11;s5;s6;s1s3s13;s2s4s14;s13;s14;s11;s12;s19;s20s21;s7s17;s8s18;s9;s9;s10;s10;s13;s14;s17;s17;s18;s18;s19;s20;s5;s6;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3860070 0.1312491 0.1046182 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= 16290 NPrTT= 83994 LenC2= 13714 LenP2D= 43126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.43D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 262 263 263 265 265 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1097.55269030935 -1097.14255435698 0.410135952370 -1097.72706391624 -0.584509559261 -1097.95352164907 -0.226457732834 -1097.95905809475 -0.005536445675 -1097.96600405239 -0.006945957638 -1097.96658737405 -0.000583321663 -1097.96668559108 -0.000098217027 -1097.96672325175 -0.000037660670 -1097.96652465162 0.000198600125 -1097.96652323268 0.000001418945 -1097.96652567829 -0.000002445614 -1097.96652580779 -0.000000129505 -1097.96652597005 -0.000000162258 -1097.96652598129 -0.000000011236 -1097.96652598249 -0.000000001198 -1097.96652598268 -0.000000000192 -1097.96652598267 0.000000000009 -1097.96652598 18 1.092851182320e+03 -6.570450046876e+03 2.373684748259e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 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= 38226 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741272017. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 6.45D+02 1.62D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 2.19D+02 2.47D+00. 126 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 6.03D-01 8.03D-02. 126 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 2.75D-04 1.28D-03. 91 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 6.31D-08 2.19D-05. 14 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 9.57D-12 2.18D-07. 2 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 1.75D-15 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 611 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.140 -0.048 228.554 22.399 0.056 141.328 557.795 -0.291 407.129 91.939 0.248 285.643 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4716.600S 2018-02-13T22:17:30.000+01:00 -18.75754 -18.75748 -14.07244 -14.07232 -14.03907 -14.03906 -14.03731 -14.03730 -10.02333 -10.02330 -9.97865 -9.97856 -9.97024 -9.97023 -9.96794 -9.96771 -9.93101 -9.93100 -9.91646 -9.91645 -9.90759 -9.90727 -9.90510 -9.90497 -0.97580 -0.97275 -0.93660 -0.93654 -0.91263 -0.87579 -0.78661 -0.75784 -0.75735 -0.72796 -0.72114 -0.72109 -0.69014 -0.68725 -0.62388 -0.61792 -0.60679 -0.57723 -0.56267 -0.53963 -0.53909 -0.52399 -0.51092 -0.50004 -0.49501 -0.48761 -0.48040 -0.47026 -0.46880 -0.43485 -0.42402 -0.42121 -0.41187 -0.40749 -0.40464 -0.39909 -0.39399 -0.38221 -0.38171 -0.37556 -0.36979 -0.36775 -0.35410 -0.35237 -0.34835 -0.34263 -0.34145 -0.33108 -0.32635 -0.32478 -0.32368 -0.31732 -0.27474 -0.26952 -0.24500 -0.24467 -0.22216 -0.22209 -0.21206 -0.20215 -0.18764 -0.18759 -0.07380 -0.05983 -0.03999 -0.03994 -0.02840 -0.02033 0.02578 0.03515 0.04970 0.05802 0.06566 0.07503 0.08057 0.08222 0.08485 0.09728 0.10395 0.10651 0.10944 0.11918 0.11955 0.13164 0.13449 0.13529 0.13623 0.13715 0.14414 0.14442 0.14563 0.15249 0.17095 0.18339 0.18637 0.18939 0.20041 0.20449 0.20851 0.21827 0.22251 0.22657 0.22682 0.22779 0.23181 0.23991 0.26047 0.26241 0.26325 0.27159 0.27536 0.28233 0.29056 0.29067 0.29621 0.29850 0.30848 0.31130 0.31509 0.32291 0.32557 0.33165 0.33181 0.33635 0.34799 0.34914 0.35602 0.36004 0.37483 0.37547 0.37917 0.37956 0.38746 0.38789 0.40089 0.40412 0.40795 0.41589 0.42084 0.42391 0.44270 0.44514 0.44663 0.45236 0.46785 0.46862 0.47427 0.47670 0.48866 0.48901 0.50509 0.50978 0.51699 0.52768 0.53168 0.53430 0.54137 0.54547 0.55684 0.58123 0.58582 0.58944 0.61172 0.61234 0.62259 0.64458 0.64584 0.67505 0.67633 0.68109 0.69545 0.71286 0.71353 0.72881 0.73739 0.76335 0.78028 0.79329 0.79436 0.79960 0.80559 0.82315 0.85453 0.87241 0.88447 0.88837 0.92864 0.93075 0.93510 0.95439 0.95558 0.96197 0.97155 0.97818 0.98981 1.00448 1.01041 1.02931 1.03158 1.04194 1.07125 1.08400 1.09899 1.10191 1.10354 1.11668 1.14798 1.16170 1.17837 1.18516 1.19178 1.20351 1.21134 1.23236 1.24226 1.26013 1.30245 1.35213 1.36530 1.40704 1.42912 1.43791 1.45503 1.47174 1.51970 1.51976 1.69346 1.69947 22.29776 22.41871 22.42125 22.47840 22.47863 22.50018 22.56860 22.57469 22.58180 22.58231 22.60979 22.63976 22.64109 22.67523 22.68099 22.77840 31.40340 31.40492 31.48379 31.48446 31.50542 31.51787 41.54188 41.54248 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 39 40 41 42 O O N N N N N 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 -0.261075 -0.260666 -0.213677 -0.214057 -0.368320 -0.368502 0.008791 0.008839 -0.406134 -0.407510 0.303686 0.304899 -0.290303 -0.290657 0.270263 0.269894 -0.511646 -0.511538 -0.331688 -0.331618 -0.258683 -0.258660 -0.276244 -0.276348 0.232749 0.250068 0.232793 0.250406 0.244716 0.245031 0.228492 0.290578 0.228532 0.290499 0.305406 0.304613 0.297222 0.297184 0.232310 0.232318 0.254017 0.254019 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 23 24 O O N N N N N N C C C C C C C C C C C C C C C C -0.261075 -0.260666 -0.213677 -0.214057 -0.071098 -0.071318 0.008791 0.008839 0.076683 0.075689 0.303686 0.304899 -0.045587 -0.045626 0.270263 0.269894 0.007424 0.007493 -0.026282 -0.027005 -0.026373 -0.026341 -0.022228 -0.022329 0.00000 -2.75636723e-03 -1.62501660e+00 -1.71473453e-02 3.17139552e+02 -4.80882792e-02 2.28554282e+02 2.23985795e+01 5.56928488e-02 1.41328036e+02 -9.3258 -6.6618 -1.1869 0.0002 0.0005 0.0007 7.7423 27.1942 31.3502 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.2156 27.1271 31.1943 46.8003 71.7688 72.5358 78.1068 90.3157 108.5202 150.7249 160.6857 184.0358 220.5813 223.6930 289.1355 308.3399 346.7245 349.7404 354.7244 363.7598 394.9212 405.3395 416.9485 421.1661 470.7209 491.7766 494.5535 512.5985 547.3497 548.5534 566.7335 607.1870 625.1075 654.2058 665.8766 711.6434 730.3935 745.1794 746.0646 761.2364 761.4117 766.3932 777.0726 829.6548 836.4112 836.9661 841.7964 874.9130 914.5304 938.7216 943.5691 946.8803 960.3220 973.8161 978.9798 988.7807 988.9248 995.7731 1003.3949 1005.0623 1049.6551 1053.8137 1060.6641 1083.2043 1083.9406 1120.7863 1128.6046 1144.4125 1145.0998 1184.9497 1190.8356 1222.6082 1225.8663 1234.9021 1237.2948 1237.8020 1267.6610 1268.6140 1281.6294 1283.9694 1284.2512 1295.9772 1307.9964 1336.6944 1345.6069 1355.7748 1374.6974 1376.8535 1387.7336 1392.5687 1440.8610 1463.8220 1464.1778 1472.7294 1479.3894 1485.7360 1560.6634 1560.7575 1580.2428 1586.2829 1594.4803 1609.9567 2933.9285 2934.3357 2987.6679 2994.1278 2994.2382 3001.0009 3064.4914 3064.5432 3118.6870 3124.2395 3140.8386 3163.0554 3207.8344 3207.8682 3214.9712 3217.5129 3559.1269 3559.2189 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