Gaussian 09 GINC-KIMIK2033 CBGUSER 000282325 EM64L-G09RevD.01 25-Apr-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 264.1940999999998 0 1 AuxInfo=1/0/N:20,21,15,17,16,18,11,13,12,14,6,9,10,7,8,19,5,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,18.2,21.1/rA:37OO1NN2CCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s5;s4s6;s3;s7;s8;s7;s8;s11;s12;s13;s14;s1s2s10;s15s17;s16s18;s6;s6;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10920.inp" -scrdir="/scratch/" chk=000282325.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 000282325 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 21 19 37 19 4 5 10 9 6 7 8 9 22 23 11 13 12 14 24 19 25 26 15 27 16 28 17 29 18 30 20 31 21 32 20 33 21 34 35 36 1.3774 0.9938 1.2054 1.3869 1.5376 1.4829 1.3067 1.57 1.5219 1.5249 1.5142 1.101 1.1077 1.4086 1.3983 1.4024 1.4051 1.0815 1.5187 1.1172 1.119 1.3942 1.0891 1.3982 1.0924 1.4007 1.0981 1.3966 1.0905 1.4007 1.0883 1.3974 1.0894 1.3955 1.0897 1.3986 1.0892 1.0881 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 4 4 5 3 3 3 3 6 6 7 5 5 5 9 9 22 5 5 11 5 5 12 4 4 6 3 3 3 19 19 25 7 7 15 8 8 16 7 7 17 8 8 18 11 11 20 12 12 21 13 13 20 14 14 21 1 1 2 15 15 17 16 16 18 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 37 5 10 10 9 6 7 8 7 8 8 9 22 23 22 23 23 11 13 13 12 14 14 6 24 24 19 25 26 25 26 26 15 27 27 16 28 28 17 29 29 18 30 30 20 31 31 21 32 32 20 33 33 21 34 34 2 10 10 17 35 35 18 36 36 112.9737 110.4209 113.5015 118.9723 110.5694 101.0639 110.2532 110.592 109.2933 112.2521 112.778 102.7629 113.1438 111.1064 112.9144 110.5833 106.4257 117.7736 122.8678 119.3466 121.2845 119.7141 118.9619 113.3447 124.2046 122.4312 106.9943 111.2062 113.3113 108.3771 109.8824 106.9907 120.3632 119.9018 119.7338 120.447 120.4199 119.133 120.078 120.9601 118.9599 120.511 120.2259 119.2616 120.0905 119.9744 119.935 120.2581 119.7133 120.0286 120.4407 119.3533 120.2058 120.1762 119.8348 119.989 120.0284 108.6149 131.2817 119.6803 120.0496 120.27 119.6333 120.2087 120.1577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 5 10 4 4 4 10 10 10 4 4 4 5 5 5 3 3 3 3 3 7 7 7 8 8 8 3 3 6 6 8 8 3 3 6 6 7 7 5 5 22 22 23 23 5 5 13 13 5 5 11 11 5 5 14 14 5 5 12 12 3 3 25 25 26 26 7 7 27 27 8 8 28 28 7 7 29 29 8 8 30 30 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34 34 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 4 4 5 5 5 5 5 5 10 10 10 10 10 10 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 19 19 19 19 19 19 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 2 10 9 9 6 7 8 6 7 8 19 25 26 19 25 26 6 24 9 22 23 9 22 23 9 22 23 11 13 11 13 11 13 12 14 12 14 12 14 4 24 4 24 4 24 15 27 15 27 17 29 17 29 16 28 16 28 18 30 18 30 1 2 1 2 1 2 20 31 20 31 21 32 21 32 20 33 20 33 21 34 21 34 17 35 17 35 18 36 18 36 15 35 15 35 16 36 16 36 3.3309 -179.4737 -12.5634 -149.0755 13.7481 129.279 -105.3074 147.5784 -96.8907 28.5229 -91.686 150.1373 29.5739 135.8082 17.6316 -102.9318 5.4087 -173.016 -9.8117 -131.8835 108.4715 -126.0537 111.8745 -7.7705 108.0418 -14.0299 -133.675 -173.3258 5.3998 -63.0897 115.6358 62.512 -118.7625 -107.4083 70.2797 140.5536 -41.7584 16.5674 -165.7446 3.5846 -177.959 125.8115 -55.732 -115.0659 63.3905 179.049 -1.3453 0.277 179.8828 -179.0185 0.4592 -0.3121 179.1656 178.9602 -1.1822 1.2553 -178.8872 -178.9628 0.5923 -1.221 178.334 131.1605 -52.0711 -108.8329 67.9355 7.7557 -175.4759 -0.0874 179.9692 -179.6939 0.3628 -0.495 179.5357 179.6457 -0.3236 0.1601 -179.9987 -179.328 0.5132 0.4242 -179.6924 -179.1351 0.7483 -0.0677 -179.949 179.8757 -0.0056 -0.3191 179.8487 179.6501 -0.1821 0.0318 179.9128 -179.8081 0.073 0.3538 -179.814 -179.5294 0.3028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11466 LenP2D= 37565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.49D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00238 0.00479 0.00672 0.00958 0.01072 0.01420 0.01494 0.01619 0.01706 0.01990 0.02040 0.02051 0.02078 0.02095 0.02101 0.02105 0.02112 0.02115 0.02118 0.02119 0.02121 0.02123 0.02132 0.02136 0.02215 0.02688 0.03942 0.04265 0.04857 0.05612 0.05834 0.06179 0.07526 0.07944 0.09282 0.09960 0.10154 0.13409 0.13905 0.14658 0.15964 0.15991 0.15999 0.16000 0.16000 0.16001 0.16004 0.16012 0.16040 0.16087 0.16220 0.19124 0.21922 0.21990 0.22000 0.22009 0.22157 0.22621 0.22838 0.23563 0.23660 0.23850 0.25690 0.25741 0.26599 0.27748 0.30008 0.30271 0.30777 0.31646 0.31919 0.32153 0.32891 0.33122 0.33698 0.33714 0.34741 0.34846 0.34881 0.34895 0.34936 0.34984 0.35024 0.35052 0.35264 0.35881 0.36520 0.41365 0.41754 0.41809 0.42025 0.44492 0.45063 0.45318 0.45745 0.45890 0.45909 0.46103 0.46363 0.47881 0.48787 0.52399 0.60936 0.90530 RFO step: Lambda=-3.33341323D-07. 1 2 3 0.00217340 0.00000296 0.00000000 0.00000175 0.00000037 0.00000037 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 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 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 2.64961 1.88137 2.35581 2.64984 2.88925 2.74626 2.48959 2.98749 2.90856 2.92630 2.87465 2.08617 2.08966 2.68447 2.67610 2.68499 2.68597 2.06173 2.89273 2.08802 2.09109 2.66687 2.07221 2.66902 2.07045 2.67339 2.07047 2.66796 2.06965 2.67438 2.07119 2.67041 2.07088 2.66967 2.07105 2.67182 2.07088 2.07095 2.07046 1.90742 1.96142 2.01901 2.15998 1.89961 1.74341 1.94456 1.89170 1.91382 1.97136 1.98467 1.79771 1.95949 1.92352 1.98149 1.93156 1.87062 2.08818 2.11605 2.07548 2.11753 2.10074 2.05988 1.98295 2.09560 2.20273 1.96131 1.90207 1.97301 1.87004 1.88704 1.86523 2.10654 2.08952 2.08713 2.11277 2.08702 2.08326 2.09981 2.08325 2.10004 2.11232 2.09562 2.07515 2.09710 2.08991 2.09618 2.09957 2.08812 2.09549 2.10386 2.08348 2.09583 2.09995 2.08847 2.09476 2.13658 1.91172 2.23439 2.08347 2.09886 2.10084 2.08172 2.10072 2.10074 -0.01090 3.09932 -0.18525 -2.80085 0.26210 2.28305 -1.80374 2.82820 -1.43403 0.76237 -1.33865 2.87455 0.80330 2.39541 0.32542 -1.74583 0.01114 -3.06811 -0.22935 -2.36742 1.83191 -2.27344 1.87167 -0.21219 1.77658 -0.36149 -2.44534 3.01596 -0.21611 -1.35378 1.69733 0.87196 -2.36011 -1.68589 1.34590 2.68244 -0.56896 0.48684 -2.76455 0.15281 -3.05566 2.27605 -0.93242 -1.90279 1.17192 3.06293 -0.07699 0.00971 -3.13021 -3.06811 0.05910 -0.01635 3.11086 3.05151 -0.10794 0.01723 3.14096 -3.05244 0.07389 -0.01709 3.10924 2.75380 -0.42141 -1.44066 1.66732 0.56413 -2.61108 0.00266 -3.13852 -3.14061 0.00140 -0.00586 3.13417 -3.12963 0.01041 0.01077 -3.13752 -3.11630 0.01860 0.00559 -3.13867 -3.12092 0.01800 -0.00841 3.13900 3.13277 -0.00301 -0.00608 3.13747 3.13707 -0.00256 0.00175 3.13752 -3.13310 0.00267 0.00622 -3.13734 -3.13270 0.00693 0.00003 -0.00002 -0.00013 0.00006 -0.00010 -0.00001 -0.00001 0.00005 0.00005 -0.00006 0.00000 0.00003 -0.00001 0.00003 -0.00001 -0.00006 0.00001 0.00001 -0.00004 0.00000 0.00001 -0.00003 0.00002 0.00005 0.00000 0.00003 0.00002 -0.00001 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00005 0.00000 0.00001 0.00000 0.00003 0.00003 0.00000 -0.00003 -0.00003 0.00000 -0.00005 0.00008 0.00004 -0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00008 0.00004 0.00002 0.00001 -0.00003 -0.00009 0.00002 0.00004 0.00001 0.00005 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00005 0.00001 -0.00006 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00005 0.00004 0.00001 0.00003 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00003 0.00006 0.00006 0.00006 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00004 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 -0.00003 -0.00012 -0.00010 -0.00024 -0.00005 0.00000 0.00001 -0.00006 0.00002 -0.00006 -0.00002 0.00002 0.00001 -0.00011 -0.00012 -0.00004 -0.00006 -0.00015 0.00011 0.00016 -0.00004 -0.00004 -0.00003 -0.00002 -0.00002 0.00002 -0.00005 -0.00002 -0.00004 -0.00004 -0.00006 -0.00003 -0.00007 -0.00002 -0.00003 -0.00003 -0.00004 -0.00003 0.00010 0.00001 -0.00011 -0.00011 -0.00004 0.00006 -0.00014 0.00024 -0.00009 -0.00012 0.00004 -0.00007 0.00001 0.00010 -0.00002 0.00012 -0.00013 -0.00005 0.00008 -0.00003 0.00014 -0.00018 0.00007 0.00003 0.00008 -0.00010 -0.00013 0.00016 0.00025 -0.00014 0.00012 -0.00030 0.00002 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-0.00015 0.00006 0.00004 0.00005 0.00003 0.00001 0.00008 -0.00004 0.00002 -0.00006 -0.00004 -0.00008 -0.00006 0.00018 -0.00002 -0.00002 0.00031 0.00001 0.00009 -0.00003 0.00018 0.00014 -0.00012 -0.00002 0.00009 -0.00004 0.00009 -0.00001 -0.00008 0.00007 0.00006 -0.00013 -0.00006 -0.00005 -0.00006 0.00008 0.00014 -0.00002 0.00009 0.00000 -0.00002 0.00007 0.00009 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00013 0.00001 0.00003 0.00003 0.00004 0.00005 -0.00011 -0.00028 -0.00002 0.00019 -0.00028 0.00059 0.00009 -0.00033 -0.00022 0.00011 -0.00003 0.00004 -0.00036 0.00024 0.00000 -0.00016 0.00022 0.00000 0.00035 -0.00039 0.00010 0.00019 0.00001 -0.00012 -0.00004 -0.00006 0.00009 -0.00002 0.00020 -0.00019 0.00003 -0.00004 0.00001 -0.00006 0.00001 0.00006 -0.00001 -0.00002 0.00003 -0.00004 -0.00006 0.00010 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00004 -0.00001 0.00003 -0.00002 0.00015 -0.00002 -0.00013 0.00000 -0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00009 -0.00018 0.00015 0.00082 -0.00138 -0.00128 -0.00133 -0.00204 -0.00194 -0.00199 -0.00216 -0.00207 -0.00185 -0.00152 -0.00143 -0.00122 0.00129 0.00016 0.00190 0.00227 0.00226 0.00208 0.00245 0.00244 0.00255 0.00293 0.00292 0.00151 0.00224 0.00164 0.00238 0.00111 0.00185 -0.00229 -0.00163 -0.00269 -0.00203 -0.00236 -0.00170 -0.00212 -0.00091 -0.00228 -0.00106 -0.00234 -0.00113 0.00046 0.00054 -0.00028 -0.00019 -0.00053 -0.00079 0.00019 -0.00006 0.00046 0.00076 -0.00016 0.00014 -0.00057 -0.00042 0.00008 0.00024 0.00244 0.00236 0.00233 0.00225 0.00221 0.00212 0.00025 0.00005 0.00016 -0.00004 0.00013 0.00013 -0.00017 -0.00017 -0.00008 -0.00010 0.00018 0.00015 0.00002 -0.00001 -0.00013 -0.00016 -0.00013 -0.00014 0.00007 0.00006 -0.00002 -0.00012 -0.00002 -0.00012 0.00004 0.00005 0.00007 0.00008 -0.00005 0.00005 -0.00002 0.00008 -0.00001 -0.00005 -0.00014 0.00022 -0.00024 0.00004 -0.00003 0.00018 0.00008 -0.00010 -0.00008 0.00007 -0.00002 0.00010 -0.00012 -0.00021 0.00003 0.00000 -0.00028 0.00005 0.00011 -0.00010 0.00004 0.00011 -0.00004 0.00007 0.00002 -0.00007 0.00005 0.00005 -0.00001 -0.00009 0.00000 -0.00006 -0.00002 0.00009 -0.00002 -0.00001 -0.00001 0.00014 0.00006 -0.00023 -0.00039 -0.00006 0.00025 -0.00041 0.00083 0.00001 -0.00045 -0.00018 0.00004 -0.00002 0.00014 -0.00037 0.00037 -0.00013 -0.00020 0.00030 -0.00003 0.00048 -0.00057 0.00017 0.00022 0.00008 -0.00023 -0.00017 0.00010 0.00034 -0.00016 0.00032 -0.00049 0.00005 -0.00007 0.00003 -0.00011 0.00009 0.00003 0.00002 -0.00002 0.00001 -0.00007 -0.00005 0.00012 -0.00003 0.00005 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00004 0.00007 -0.00002 0.00006 -0.00008 0.00002 0.00001 -0.00002 0.00002 0.00004 -0.00001 -0.00003 0.00018 0.00015 -0.00027 0.00077 -0.00123 -0.00125 -0.00117 -0.00231 -0.00233 -0.00224 -0.00060 -0.00037 -0.00005 0.00042 0.00065 0.00098 0.00182 0.00057 0.00204 0.00247 0.00255 0.00238 0.00281 0.00290 0.00296 0.00340 0.00348 0.00163 0.00247 0.00172 0.00256 0.00098 0.00182 -0.00274 -0.00181 -0.00329 -0.00236 -0.00278 -0.00184 -0.00256 -0.00120 -0.00275 -0.00140 -0.00291 -0.00156 0.00058 0.00065 -0.00025 -0.00019 -0.00063 -0.00094 0.00019 -0.00012 0.00061 0.00099 -0.00026 0.00012 -0.00074 -0.00053 0.00019 0.00039 0.00272 0.00269 0.00265 0.00262 0.00216 0.00213 0.00022 0.00011 0.00015 0.00005 0.00015 0.00015 -0.00023 -0.00023 -0.00010 -0.00007 0.00022 0.00025 0.00000 -0.00001 -0.00020 -0.00021 -0.00012 -0.00020 -0.00001 -0.00009 0.00004 -0.00008 0.00004 -0.00008 0.00006 0.00013 0.00003 0.00011 -0.00011 0.00001 -0.00011 0.00001 2.64960 1.88133 2.35567 2.65006 2.88901 2.74630 2.48956 2.98767 2.90865 2.92619 2.87458 2.08624 2.08964 2.68457 2.67598 2.68478 2.68600 2.06173 2.89245 2.08807 2.09121 2.66677 2.07225 2.66913 2.07041 2.67347 2.07049 2.66788 2.06970 2.67444 2.07118 2.67032 2.07088 2.66961 2.07103 2.67192 2.07086 2.07094 2.07045 1.90757 1.96147 2.01878 2.15960 1.89954 1.74367 1.94414 1.89253 1.91383 1.97091 1.98449 1.79775 1.95947 1.92366 1.98112 1.93192 1.87049 2.08798 2.11635 2.07544 2.11801 2.10017 2.06005 1.98317 2.09568 2.20250 1.96114 1.90217 1.97335 1.86988 1.88736 1.86475 2.10659 2.08944 2.08715 2.11266 2.08711 2.08328 2.09983 2.08322 2.10004 2.11225 2.09557 2.07527 2.09706 2.08995 2.09617 2.09959 2.08810 2.09549 2.10386 2.08346 2.09585 2.09991 2.08853 2.09474 2.13664 1.91164 2.23440 2.08348 2.09883 2.10086 2.08176 2.10071 2.10072 -0.01072 3.09947 -0.18553 -2.80008 0.26086 2.28180 -1.80490 2.82589 -1.43635 0.76013 -1.33925 2.87418 0.80326 2.39583 0.32607 -1.74484 0.01296 -3.06754 -0.22731 -2.36495 1.83446 -2.27106 1.87448 -0.20929 1.77955 -0.35809 -2.44187 3.01759 -0.21365 -1.35206 1.69989 0.87294 -2.35829 -1.68864 1.34409 2.67914 -0.57132 0.48407 -2.76639 0.15025 -3.05686 2.27330 -0.93382 -1.90571 1.17036 3.06351 -0.07634 0.00945 -3.13039 -3.06874 0.05816 -0.01616 3.11074 3.05212 -0.10696 0.01697 3.14108 -3.05318 0.07336 -0.01691 3.10964 2.75653 -0.41872 -1.43801 1.66994 0.56629 -2.60895 0.00288 -3.13841 -3.14046 0.00144 -0.00571 3.13433 -3.12986 0.01018 0.01068 -3.13758 -3.11608 0.01885 0.00559 -3.13868 -3.12113 0.01779 -0.00853 3.13880 3.13275 -0.00310 -0.00604 3.13739 3.13711 -0.00264 0.00180 3.13765 -3.13308 0.00277 0.00611 -3.13733 -3.13281 0.00694 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000026 0.008992 0.002174 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.314295e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 21 19 37 19 4 5 10 9 6 7 8 9 22 23 11 13 12 14 24 19 25 26 15 27 16 28 17 29 18 30 20 31 21 32 20 33 21 34 35 36 1.4021 0.9956 1.2466 1.4022 1.5289 1.4533 1.3174 1.5809 1.5391 1.5485 1.5212 1.104 1.1058 1.4206 1.4161 1.4208 1.4214 1.091 1.5308 1.1049 1.1066 1.4112 1.0966 1.4124 1.0956 1.4147 1.0956 1.4118 1.0952 1.4152 1.096 1.4131 1.0959 1.4127 1.096 1.4139 1.0959 1.0959 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 19 4 4 5 3 3 3 3 6 6 7 5 5 5 9 9 22 5 5 11 5 5 12 4 4 6 3 3 3 19 19 25 7 7 15 8 8 16 7 7 17 8 8 18 11 11 20 12 12 21 13 13 20 14 14 21 1 1 2 15 15 17 16 16 18 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 37 5 10 10 9 6 7 8 7 8 8 9 22 23 22 23 23 11 13 13 12 14 14 6 24 24 19 25 26 25 26 26 15 27 27 16 28 28 17 29 29 18 30 30 20 31 31 21 32 32 20 33 33 21 34 34 2 10 10 17 35 35 18 36 36 109.2873 112.3809 115.6806 123.758 108.8395 99.8902 111.415 108.3863 109.6539 112.9506 113.7131 103.0013 112.2703 110.2093 113.5313 110.67 107.1784 119.6441 121.2407 118.9161 121.3253 120.3637 118.0225 113.6146 120.069 126.207 112.3748 108.9805 113.0452 107.1453 108.1194 106.87 120.6959 119.7205 119.5835 121.053 119.5773 119.3618 120.3103 119.3612 120.3233 121.0272 120.0699 118.8973 120.1548 119.7429 120.1022 120.2966 119.6404 120.063 120.542 119.3745 120.0823 120.3184 119.6603 120.0211 122.417 109.5336 128.0209 119.3742 120.2556 120.3694 119.2739 120.3623 120.3637 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 37 37 5 10 4 4 4 10 10 10 4 4 4 5 5 5 3 3 3 3 3 7 7 7 8 8 8 3 3 6 6 8 8 3 3 6 6 7 7 5 5 22 22 23 23 5 5 13 13 5 5 11 11 5 5 14 14 5 5 12 12 3 3 25 25 26 26 7 7 27 27 8 8 28 28 7 7 29 29 8 8 30 30 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 19 19 4 4 5 5 5 5 5 5 10 10 10 10 10 10 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 19 19 19 19 19 19 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 2 10 9 9 6 7 8 6 7 8 19 25 26 19 25 26 6 24 9 22 23 9 22 23 9 22 23 11 13 11 13 11 13 12 14 12 14 12 14 4 24 4 24 4 24 15 27 15 27 17 29 17 29 16 28 16 28 18 30 18 30 1 2 1 2 1 2 20 31 20 31 21 32 21 32 20 33 20 33 21 34 21 34 17 35 17 35 18 36 18 36 15 35 15 35 16 36 16 -0.6246 177.5777 -10.6143 -160.477 15.017 130.8093 -103.3466 162.0439 -82.1637 43.6804 -76.699 164.6995 46.026 137.2466 18.6451 -100.0284 0.6382 -175.7895 -13.1407 -135.6434 104.9606 -130.2587 107.2386 -12.1574 101.7908 -20.7119 -140.1079 172.8017 -12.3823 -77.566 97.2499 49.9595 -135.2245 -96.5945 77.1142 153.6923 -32.599 27.8941 -158.3972 8.7555 -175.0763 130.4082 -53.4235 -109.0221 67.1461 175.4929 -4.4109 0.5563 -179.3476 -175.7896 3.3864 -0.9368 178.2392 174.8386 -6.1848 0.9874 179.9639 -174.8922 4.2337 -0.9794 178.1466 157.7813 -24.145 -82.5435 95.5301 32.3223 -149.6041 0.1523 -179.824 -179.9437 0.08 -0.336 179.575 -179.3147 0.5962 0.6172 -179.7665 -178.5508 1.0655 0.3202 -179.8324 -178.8158 1.0316 -0.4821 179.8512 179.4942 -0.1725 -0.3486 179.7639 179.7408 -0.1467 0.1001 179.7664 -179.5135 0.1529 0.3564 -179.7562 -179.4904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.1940999999998 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5.751379 5.115814 4.188066 6.702733 6.737171 6.352887 5.461413 5.174275 7.059292 6.623232 2.744257 2.769671 0.000000 2.811736 3.027608 2.092217 3.330739 2.697799 4.138126 3.133747 2.766798 4.248166 1.104933 4.232933 2.748255 3.302090 3.719072 5.191802 3.697898 4.461853 4.467131 2.135735 5.290825 4.467680 4.806914 4.762246 5.274687 0.000000 2.448760 3.291891 2.143702 2.658465 3.254119 4.238003 4.277023 3.238757 3.775555 1.106560 5.470000 3.712215 4.540625 3.542919 6.606042 4.387348 5.858632 4.244336 2.149726 6.775860 4.631557 4.840420 5.072236 4.599555 1.776230 0.000000 7.306418 6.380613 4.233833 5.130857 2.753960 3.270067 2.182887 2.819861 4.728910 5.064466 1.096566 2.925968 3.438192 3.827187 2.173033 3.959647 3.913694 4.665617 6.182107 3.440220 4.726288 3.203016 3.273516 5.604845 4.636256 5.707786 0.000000 5.434254 5.259316 3.585947 4.872776 2.793963 4.242743 2.610893 2.180819 5.162486 3.546229 2.719767 1.095634 3.468683 3.433257 3.621412 2.170886 4.206730 3.912594 4.683145 4.277918 3.437923 4.487391 4.721259 6.226831 2.662035 4.064415 2.776994 0.000000 4.234033 2.388191 2.435241 3.368482 2.775976 3.610081 2.174258 4.063485 3.888649 2.920581 3.435469 4.469616 1.095646 5.234287 3.921303 5.834720 2.183334 6.439326 2.885189 3.448033 6.701579 4.628412 3.480862 4.800849 3.013057 4.008032 4.342991 4.002227 0.000000 6.153811 6.097570 3.244972 3.154880 2.781373 2.629732 4.228364 2.186254 2.786754 3.977917 4.767883 3.435853 5.354671 1.095211 6.177189 3.912487 6.641576 2.164981 5.397764 6.997655 3.434675 2.223927 3.704694 3.327131 4.263724 3.762466 4.330919 4.349036 5.409319 0.000000 8.586755 7.310719 5.975419 6.979374 4.731858 5.255740 3.450490 5.112965 6.661763 6.680884 2.174309 4.871018 3.921845 6.275728 1.096026 5.847580 3.437101 7.061509 7.425224 2.181752 6.879908 5.402598 4.825393 7.509598 6.121923 7.539270 2.496362 4.222881 5.017228 6.785544 0.000000 6.670779 7.211060 5.434405 6.521814 4.761322 6.013599 5.004424 3.453813 6.808557 5.094340 4.893185 2.174090 5.950176 3.913435 5.745620 1.095865 6.663064 3.435233 6.343114 6.579129 2.179301 5.915752 6.714706 7.775967 4.224534 5.109111 4.507835 2.491583 6.388716 5.008325 6.031576 0.000000 6.173156 4.284845 4.870010 5.815432 4.746935 5.485720 3.443068 5.888791 6.106994 5.237727 3.913065 5.918378 2.173366 7.221819 3.437296 7.238716 1.095952 8.338884 5.013438 2.179231 8.354132 6.364577 4.984368 6.946596 4.992363 6.343729 5.009618 5.097766 2.505530 7.525705 4.347296 7.526268 0.000000 7.283502 7.850218 5.218777 5.365718 4.749454 4.999849 6.001150 3.453788 5.240022 5.412811 6.254463 3.912860 7.208977 2.173798 7.605594 3.434819 8.407428 1.095861 6.897467 8.588299 2.179524 4.438525 6.032931 5.722586 5.386988 4.886879 5.584907 5.008441 7.350777 2.483435 8.020507 4.345005 9.337137 0.000000 8.137281 6.509578 6.227038 7.259033 5.479765 6.127130 3.943238 6.298831 7.218483 6.758329 3.443559 6.088960 3.448997 7.639998 2.183290 7.257887 2.182260 8.601607 6.979600 1.095899 8.440615 6.675055 5.527091 8.069796 6.268986 7.801003 4.345389 5.199830 4.354548 8.078196 2.517108 7.390678 2.516127 9.623415 0.000000 7.524015 8.329296 6.080953 6.733582 5.498949 6.313756 6.312644 3.953815 6.856671 5.880184 6.320849 3.444704 7.459982 3.444964 7.452515 2.182321 8.436921 2.183013 7.307540 8.440838 1.095641 5.909702 7.236536 7.597636 5.388902 5.479732 5.670480 4.342735 7.755435 4.338058 7.729524 2.515905 9.358880 2.515992 9.362271 0.000000 0.995580 2.401924 4.409826 4.845628 5.763521 6.757005 6.104161 6.245517 6.141580 3.271597 7.415317 6.397396 5.512191 6.884121 8.102418 7.160406 6.405016 7.598389 1.969584 7.661204 7.733713 7.656588 7.208494 6.829546 3.664799 3.419324 8.050273 6.231784 4.597278 7.076318 9.146117 7.548456 6.308272 8.273687 8.440837 8.496627 0.000000 0.3314025 0.3028333 0.2176416 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= 235 235 235 235 235 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11432 LenP2D= 37317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.22D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 237 238 238 238 238 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -915.776529340356 -915.809721189088 -0.033191848732 -915.993252559286 -0.183531370197 -915.372064834694 0.621187724591 -916.051039293422 -0.678974458728 -916.105656693152 -0.054617399730 -916.107821859535 -0.002165166383 -916.108037477390 -0.000215617855 -916.108072016976 -0.000034539586 -916.108075484997 -0.000003468022 -916.108150906305 -0.000075421308 -916.108151242602 -0.000000336297 -916.108151147862 0.000000094740 -916.108151456376 -0.000000308514 -916.108151467998 -0.000000011622 -916.108151468762 -0.000000000764 -916.108151468914 -0.000000000152 -916.108151468921 -0.000000000007 -916.108151468937 -0.000000000016 -916.108151469 19 9.124939782767e+02 -5.427600188191e+03 1.952674623701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.73555378e-02 -1.09781536e+00 -1.93904890e-02 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029136813 -0.002485137 0.000630674 -0.056458760 0.040801377 -0.012417800 -0.000420459 -0.022012031 -0.013413453 0.016721810 0.015966461 0.011410143 -0.005680214 0.006133466 0.003808076 -0.004612342 0.003410330 0.003867106 0.004581433 -0.005117969 0.002410992 -0.004315422 0.006806627 0.004582029 -0.009111287 -0.009314147 -0.000090517 -0.002540992 -0.000274211 0.001213249 0.000411178 -0.003871781 0.002113371 -0.006131275 0.003197623 -0.007889398 0.011354016 0.010171566 -0.003459764 0.004549958 0.000900137 0.006524305 -0.008517737 -0.005063425 0.002055697 -0.003931452 -0.003099675 -0.008635599 -0.000632345 0.008019672 -0.004477389 0.007757640 -0.004398824 0.005265994 0.047172468 -0.034265212 0.004257410 -0.010023300 0.003246702 -0.003809018 0.002649212 -0.010095271 -0.004661526 0.001181687 -0.002482907 0.000466894 0.000633027 -0.000432990 -0.001800028 0.007947683 0.003900636 0.004112905 -0.000236925 0.005753034 0.007479470 -0.009445080 0.005299510 -0.000411397 0.000398311 -0.004476489 0.002555650 -0.001005034 0.001061931 0.000680618 -0.001722209 -0.003451862 0.001636691 0.001347016 0.001392130 0.003209787 -0.004310805 -0.002940862 0.001052930 -0.001811385 -0.001417909 -0.003702076 -0.000338228 0.003629861 -0.002081636 0.003300302 -0.002386376 0.001943809 -0.004914031 0.001774331 -0.001785023 0.001216521 -0.004307502 -0.001829202 -0.004199794 0.000429184 -0.000813977 0.056458760 0.010687337 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -916.122605698161 -916.122708451488 -0.000102753326 -916.122707198581 0.000001252907 -916.122737176201 -0.000029977620 -916.122734640655 0.000002535546 -916.122737950297 -0.000003309642 -916.122737953317 -0.000000003020 -916.122737962740 -0.000000009423 -916.122737964716 -0.000000001976 -916.122737964824 -0.000000000108 -916.122737964832 -0.000000000007 -916.122737964838 -0.000000000006 -916.122737965 12 9.116077004456e+02 -5.386961121118e+03 1.932859708763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.813838 -18.770712 -14.036304 -14.029333 -10.040267 -9.966915 -9.950213 -9.923863 -9.923714 -9.915553 -9.914062 -9.913835 -9.913744 -9.913453 -9.912092 -9.910943 -9.906495 -9.905040 -9.904622 -9.903169 -9.896040 -1.020051 -0.942100 -0.935591 -0.794595 -0.776092 -0.771651 -0.735163 -0.683243 -0.677889 -0.671553 -0.666770 -0.658550 -0.585836 -0.566725 -0.553201 -0.550463 -0.538963 -0.524547 -0.498265 -0.477360 -0.470902 -0.450478 -0.442383 -0.426823 -0.421307 -0.412060 -0.409183 -0.404038 -0.398815 -0.393631 -0.385932 -0.379828 -0.368570 -0.364376 -0.358113 -0.355710 -0.346378 -0.336656 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6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13238 0.85936 0.95509 0.88916 1.14663 1.13142 1.16452 0.38352 0.34945 0.40742 1.13254 0.85914 0.97817 0.85321 1.13166 1.12626 1.11648 0.37070 0.26495 0.39368 1.15933 0.83087 0.82378 0.77581 0.97403 1.15177 0.89118 0.19490 0.36158 0.06621 1.16004 0.83007 0.91329 0.77413 1.05044 0.91696 0.86514 0.24009 0.26195 -0.04931 1.17443 0.81364 0.72497 0.66628 0.82267 0.83643 0.87976 -0.00727 -0.04458 0.01048 1.17428 0.81411 0.72607 0.68340 0.90559 0.93339 0.83774 0.15421 0.24172 0.11049 1.17440 0.81383 0.75063 0.44811 0.88349 0.91076 0.78970 -0.14010 -0.16094 0.19694 1.17441 0.81384 0.75201 0.43951 0.82943 0.85806 0.89058 0.06165 -0.07480 -0.13545 1.17438 0.81426 0.76771 0.48424 0.84733 0.82001 0.91844 0.16827 0.20250 0.11588 1.17422 0.81416 0.73417 0.66307 0.94508 0.88873 0.84189 0.18432 0.11018 0.08923 1.17437 0.81400 0.74985 0.54890 0.90904 0.92412 0.78598 0.01217 0.21659 0.23226 1.17437 0.81397 0.75130 0.55708 0.83155 0.89432 0.89172 0.21408 0.11865 0.14177 1.17438 0.81395 0.75087 0.59047 0.94369 0.90810 0.76410 0.13872 0.12045 0.20017 1.17437 0.81399 0.75052 0.56777 0.81832 0.88689 0.91161 0.17683 0.05817 0.22547 1.17441 0.81413 0.75384 0.53489 0.92389 0.90652 0.77537 0.12070 0.03178 0.21326 1.17441 0.81411 0.75385 0.54011 0.81462 0.88352 0.90794 0.14958 0.05068 0.16385 1.17442 0.81411 0.75455 0.53677 0.90686 0.92312 0.77314 -0.02653 0.15157 0.23597 1.17441 0.81410 0.75393 0.54069 0.82382 0.88944 0.89177 0.20851 0.10636 0.04701 1.17473 0.81394 0.81621 0.22295 0.75102 0.91838 0.73981 0.10131 0.11198 0.13436 1.17442 0.81415 0.75460 0.54151 0.92625 0.89890 0.77726 0.11527 0.01821 0.22697 1.17442 0.81415 0.75512 0.54373 0.81487 0.90047 0.88684 0.15330 0.15704 0.04293 0.51032 0.24336 0.50805 0.22800 0.51045 0.23577 0.50542 0.22473 0.50571 0.22117 0.51596 0.23334 0.51459 0.21652 0.50688 0.17877 0.51660 0.23247 0.51634 0.25796 0.51606 0.25407 0.51580 0.25368 0.51598 0.25642 0.51596 0.25584 0.51563 0.25308 0.47258 0.14709 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 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.418954 -0.226801 -0.229452 0.037195 0.123195 -0.580985 0.333188 0.390760 -0.313025 -0.445053 -0.367271 -0.388808 -0.404896 -0.383940 -0.248798 -0.252666 -0.243982 -0.250042 0.215330 -0.247535 -0.242872 0.246321 0.263949 0.253776 0.269854 0.273119 0.250703 0.268894 0.314353 0.250932 0.225705 0.229868 0.230519 0.227597 0.228202 0.231292 0.380328 0.00000 -2.88485449e-01 -1.03741440e+00 -2.83476611e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7333 -2.6368 -0.7205 2.8302 -117.8683 -119.1839 -112.3596 -1.8651 -1.7349 -6.1116 -1.3977 -2.7133 4.1110 -1.8651 -1.7349 -6.1116 -22.0694 -24.8615 15.7931 31.1292 18.2961 -20.2534 19.6677 6.3434 -36.5201 -20.0003 -2827.6727 -3104.1452 -1174.7565 181.2370 9.1140 65.8242 42.8502 -11.9915 67.2477 -883.2739 -720.5692 -657.8075 -96.3433 -63.1886 95.7088 0 -916.122738 2.527E-9 5.001E-5 -1.0391514,-2.0172702,3.0564216,-1.3866325,-1.2898425,-4.5438031 C01 [X(C17H16N2O2)] -0.2884854 -1.0374144 -0.2834766 @ -0.000003284 0.000014628 -0.000034709 0.000028880 -0.000137537 -0.000018540 -0.000203262 0.000071358 0.000008812 0.000092564 -0.000040926 0.000037143 0.000297604 -0.000035720 -0.000065205 -0.000042049 0.000025969 0.000055456 -0.000011963 0.000068845 -0.000023735 -0.000097439 -0.000009337 -0.000093463 -0.000001647 0.000037218 -0.000057556 0.000028743 0.000038990 0.000027617 -0.000049562 0.000005176 -0.000032610 -0.000043962 0.000042091 0.000091279 0.000005442 -0.000009602 -0.000018975 0.000016422 0.000016648 0.000026267 0.000026401 -0.000045979 0.000020805 0.000030060 -0.000054899 -0.000001842 -0.000030333 0.000007900 -0.000012862 0.000008806 0.000019829 0.000053403 -0.000072550 0.000115394 0.000075366 0.000004465 0.000020502 -0.000010063 -0.000013228 0.000008179 -0.000040878 0.000020305 -0.000027215 0.000017195 -0.000014407 -0.000041792 0.000007269 -0.000028102 0.000019977 0.000015135 0.000015690 -0.000006907 -0.000011461 -0.000012524 -0.000035001 -0.000030143 0.000009860 -0.000023148 0.000005569 0.000006382 -0.000000034 -0.000003218 0.000026118 -0.000008009 -0.000002453 0.000002142 0.000015136 0.000025892 -0.000003952 -0.000006556 -0.000002546 0.000003114 -0.000003600 0.000002078 -0.000000648 -0.000006380 -0.000005252 0.000006932 0.000003470 0.000004496 -0.000008572 -0.000010537 -0.000010098 0.000004720 -0.000006322 0.000009798 0.000002835 -0.000021806 -0.000007972 264.1940999999998 AuxInfo=1/0/N:20,21,15,17,16,18,11,13,12,14,6,9,10,7,8,19,5,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,18.2,21.1/rA:37OO1NN2CCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s5;s4s6;s3;s7;s8;s7;s8;s11;s12;s13;s14;s1s2s10;s15s17;s16s18;s6;s6;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000282325 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:20,21,15,17,16,18,11,13,12,14,6,9,10,7,8,19,5,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,18.2,21.1/rA:37OO1NN2CCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s5;s4s6;s3;s7;s8;s7;s8;s11;s12;s13;s14;s1s2s10;s15s17;s16s18;s6;s6;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27687.inp" -scrdir="/scratch/" chk=000282325-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 000282325 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000417 0.000077 0.065623 0.021656 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.530809e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1626.3709661141 242 568 242 74 74 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 37 37 37 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 0 264.1940999999998 AuxInfo=1/0/N:20,21,15,17,16,18,11,13,12,14,6,9,10,7,8,19,5,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,18.2,21.1/rA:37OO1NN2CCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s5;s4s6;s3;s7;s8;s7;s8;s11;s12;s13;s14;s1s2s10;s15s17;s16s18;s6;s6;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322518 0.000000 3.654672 2.914581 0.000000 4.165991 3.440533 1.402237 0.000000 4.982360 4.158356 1.528927 2.436499 0.000000 6.027878 4.982052 2.380591 2.378084 1.580911 0.000000 5.463512 4.243715 2.534762 3.612818 1.539145 2.550498 0.000000 5.336831 5.139251 2.495823 3.351011 1.548528 2.608911 2.585328 0.000000 5.461967 4.540624 2.212462 1.317434 2.428044 1.521200 3.610024 3.388154 0.000000 2.396759 2.499643 1.453261 2.417525 2.630393 3.777203 3.382593 3.005215 3.519554 0.000000 6.759938 5.612186 3.857111 4.863192 2.559263 3.262138 1.420557 3.080208 4.617964 4.659595 0.000000 5.504693 5.541347 3.413591 4.525292 2.589299 3.897624 2.980204 1.420836 4.739570 3.447373 3.168040 0.000000 5.071289 3.435129 2.853893 3.906897 2.575902 3.465164 1.416133 3.781822 4.160717 3.474269 2.443122 4.053304 0.000000 5.926439 6.010359 3.220856 3.575221 2.577471 2.988224 3.877170 1.421355 3.445385 3.711583 4.305716 2.436520 5.071616 0.000000 7.563546 6.221342 4.993328 6.025993 3.862860 4.496152 2.460973 4.446265 5.811892 5.696360 1.411247 4.313380 2.825860 5.702718 0.000000 6.232118 6.673864 4.595866 5.581527 3.889833 5.048124 4.382363 2.466557 5.800513 4.415378 4.403522 1.412383 5.447553 2.817601 5.463544 0.000000 6.099652 4.359339 4.266597 5.287040 3.873554 4.648109 2.455397 4.956399 5.459217 4.774189 2.817147 4.995453 1.414700 6.300515 2.441320 6.330703 0.000000 6.607503 7.067965 4.453762 4.841734 3.881319 4.382817 5.035596 2.466207 4.799485 4.624245 5.281897 2.817035 6.242695 1.411821 6.616361 2.439236 7.404638 0.000000 1.402114 1.246639 2.479692 3.125127 3.819482 4.819616 4.213659 4.473211 4.357564 1.530770 5.569928 4.813560 3.767409 5.225580 6.371330 5.795267 4.873436 6.141588 0.000000 7.280046 5.700014 5.164009 6.209448 4.384097 5.078622 2.847340 5.233164 6.174516 5.748577 2.449703 5.110888 2.455284 6.572962 1.415223 6.344782 1.412728 7.573060 6.082599 0.000000 6.755474 7.369167 5.030969 5.721881 4.403521 5.251394 5.247035 2.858189 5.833506 4.933591 5.328747 2.450604 6.407689 2.451036 6.520537 1.413118 7.425261 1.413869 6.401529 7.481709 0.000000 6.864024 6.015972 3.260197 3.203767 2.245174 1.103952 3.218291 2.669828 2.207646 4.542486 3.547420 3.964151 4.349527 2.670664 4.825578 4.911939 5.444778 3.940940 5.739501 5.650340 4.909492 0.000000 6.579907 5.175336 3.017526 3.048233 2.220336 1.105800 2.527906 3.459628 2.173566 4.443410 3.085316 4.585976 3.219822 4.019181 4.077856 5.826119 4.184023 5.390222 5.266401 4.550824 6.168612 1.778369 0.000000 6.207152 5.287732 3.243462 2.089568 3.493848 2.337757 4.620895 4.363293 1.091020 4.465917 5.549531 5.751378 5.115813 4.188067 6.702733 6.737171 6.352887 5.461413 5.174276 7.059292 6.623232 2.744257 2.769671 0.000000 2.811736 3.027608 2.092218 3.330739 2.697800 4.138127 3.133747 2.766798 4.248166 1.104933 4.232933 2.748255 3.302091 3.719072 5.191801 3.697898 4.461854 4.467130 2.135736 5.290825 4.467680 4.806914 4.762247 5.274687 0.000000 2.448760 3.291891 2.143702 2.658466 3.254119 4.238003 4.277023 3.238758 3.775555 1.106559 5.470000 3.712215 4.540625 3.542920 6.606042 4.387348 5.858632 4.244336 2.149726 6.775860 4.631557 4.840420 5.072236 4.599555 1.776231 0.000000 7.306418 6.380612 4.233833 5.130856 2.753959 3.270068 2.182886 2.819861 4.728909 5.064465 1.096565 2.925968 3.438191 3.827187 2.173033 3.959647 3.913694 4.665617 6.182107 3.440220 4.726288 3.203017 3.273516 5.604845 4.636255 5.707786 0.000000 5.434253 5.259316 3.585947 4.872776 2.793962 4.242743 2.610892 2.180819 5.162485 3.546229 2.719766 1.095634 3.468683 3.433257 3.621412 2.170886 4.206730 3.912594 4.683145 4.277918 3.437923 4.487391 4.721259 6.226830 2.662034 4.064415 2.776993 0.000000 4.234034 2.388191 2.435241 3.368482 2.775976 3.610081 2.174258 4.063484 3.888649 2.920582 3.435469 4.469616 1.095645 5.234288 3.921303 5.834719 2.183334 6.439326 2.885190 3.448033 6.701579 4.628412 3.480862 4.800849 3.013058 4.008033 4.342991 4.002226 0.000000 6.153812 6.097570 3.244972 3.154880 2.781373 2.629733 4.228364 2.186254 2.786755 3.977918 4.767883 3.435853 5.354671 1.095211 6.177189 3.912487 6.641577 2.164980 5.397765 6.997655 3.434675 2.223927 3.704695 3.327132 4.263725 3.762466 4.330919 4.349036 5.409320 0.000000 8.586755 7.310718 5.975419 6.979374 4.731858 5.255740 3.450490 5.112965 6.661763 6.680884 2.174309 4.871018 3.921845 6.275728 1.096026 5.847581 3.437101 7.061509 7.425224 2.181752 6.879908 5.402598 4.825393 7.509598 6.121923 7.539270 2.496362 4.222881 5.017227 6.785544 0.000000 6.670779 7.211059 5.434406 6.521813 4.761322 6.013599 5.004424 3.453813 6.808557 5.094339 4.893184 2.174091 5.950176 3.913435 5.745620 1.095865 6.663064 3.435233 6.343115 6.579130 2.179302 5.915753 6.714706 7.775967 4.224533 5.109111 4.507835 2.491583 6.388716 5.008325 6.031576 0.000000 6.173156 4.284845 4.870011 5.815432 4.746935 5.485720 3.443068 5.888790 6.106994 5.237727 3.913065 5.918377 2.173366 7.221819 3.437295 7.238716 1.095952 8.338884 5.013439 2.179230 8.354132 6.364577 4.984368 6.946596 4.992363 6.343729 5.009617 5.097766 2.505529 7.525705 4.347295 7.526268 0.000000 7.283502 7.850218 5.218777 5.365717 4.749454 4.999849 6.001150 3.453788 5.240022 5.412810 6.254463 3.912860 7.208976 2.173798 7.605595 3.434819 8.407428 1.095861 6.897467 8.588299 2.179524 4.438526 6.032931 5.722586 5.386988 4.886879 5.584907 5.008441 7.350777 2.483435 8.020507 4.345005 9.337137 0.000000 8.137281 6.509578 6.227039 7.259033 5.479765 6.127131 3.943238 6.298831 7.218483 6.758330 3.443560 6.088960 3.448997 7.639998 2.183290 7.257888 2.182260 8.601607 6.979601 1.095899 8.440615 6.675056 5.527091 8.069796 6.268986 7.801004 4.345388 5.199830 4.354548 8.078196 2.517107 7.390678 2.516127 9.623415 0.000000 7.524015 8.329295 6.080954 6.733581 5.498948 6.313756 6.312644 3.953815 6.856671 5.880184 6.320848 3.444704 7.459982 3.444963 7.452515 2.182321 8.436921 2.183013 7.307541 8.440838 1.095640 5.909701 7.236536 7.597636 5.388901 5.479732 5.670480 4.342735 7.755435 4.338058 7.729524 2.515906 9.358880 2.515991 9.362271 0.000000 0.995580 2.401924 4.409826 4.845629 5.763521 6.757005 6.104162 6.245517 6.141580 3.271597 7.415317 6.397396 5.512192 6.884121 8.102418 7.160406 6.405017 7.598389 1.969584 7.661204 7.733713 7.656588 7.208494 6.829546 3.664799 3.419324 8.050272 6.231784 4.597278 7.076318 9.146117 7.548456 6.308272 8.273686 8.440837 8.496627 0.000000 C17H16N2O2 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 0 264.1940999999998 AuxInfo=1/0/N:20,21,15,17,16,18,11,13,12,14,6,9,10,7,8,19,5,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,18.2,21.1/rA:37OO1NN2CCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s5;s4s6;s3;s7;s8;s7;s8;s11;s12;s13;s14;s1s2s10;s15s17;s16s18;s6;s6;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3314025 0.3028332 0.2176416 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= 12561 NPrTT= 64750 LenC2= 11432 LenP2D= 37317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.22D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 236 236 236 236 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -915.799661198945 -915.790723739407 0.008937459538 -915.996499396695 -0.205775657287 -915.846575143804 0.149924252891 -916.102802453624 -0.256227309820 -916.121077869064 -0.018275415441 -916.122392585148 -0.001314716084 -916.122676651153 -0.000284066004 -916.122698484508 -0.000021833355 -916.122704592926 -0.000006108418 -916.122688218130 0.000016374796 -916.122690576824 -0.000002358693 -916.122689135526 0.000001441297 -916.122690978022 -0.000001842496 -916.122691037221 -0.000000059199 -916.122691037858 -0.000000000637 -916.122691037974 -0.000000000116 -916.122691038011 -0.000000000037 -916.122691038 18 9.116079348232e+02 -5.386961611704e+03 1.932860019729e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197620 IEndB= 197620 NGot= 402653184 MDV= 402531011 LenX= 402531011 LenY= 402472006 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652568 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= 830000000 NMat= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 4.04D+02 6.71D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.29D+02 2.80D+00. 111 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 4.22D-01 5.93D-02. 111 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 2.04D-04 9.46D-04. 87 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 4.08D-08 2.39D-05. 12 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 3.83D-12 1.34D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 1.97D-15 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 546 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.112 5.571 183.255 3.777 12.452 171.528 418.730 3.828 329.700 16.184 25.649 346.954 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5195.600S 2018-04-25T01:39:05.000+02:00 -18.81383 -18.77070 -14.03630 -14.02934 -10.04026 -9.96692 -9.95021 -9.92385 -9.92372 -9.91556 -9.91405 -9.91384 -9.91373 -9.91344 -9.91208 -9.91093 -9.90650 -9.90505 -9.90462 -9.90317 -9.89604 -1.02005 -0.94210 -0.93559 -0.79459 -0.77608 -0.77165 -0.73516 -0.68324 -0.67789 -0.67156 -0.66677 -0.65855 -0.58584 -0.56672 -0.55319 -0.55046 -0.53896 -0.52455 -0.49826 -0.47735 -0.47090 -0.45047 -0.44238 -0.42682 -0.42130 -0.41206 -0.40918 -0.40404 -0.39881 -0.39363 -0.38593 -0.37982 -0.36857 -0.36438 -0.35811 -0.35571 -0.34638 -0.33665 -0.33136 -0.32069 -0.31471 -0.30899 -0.30508 -0.29724 -0.29143 -0.27862 -0.24285 -0.23653 -0.23444 -0.22818 -0.22419 -0.21624 -0.17387 -0.05763 -0.05408 -0.04572 -0.03808 -0.03532 -0.02953 0.03455 0.07303 0.08436 0.08705 0.09181 0.09818 0.10295 0.11117 0.11337 0.12116 0.12719 0.13031 0.13463 0.13638 0.14176 0.14613 0.15108 0.15195 0.15487 0.15677 0.16950 0.18420 0.18916 0.20045 0.20293 0.21138 0.21410 0.22559 0.22988 0.24515 0.24937 0.25289 0.25851 0.25914 0.27094 0.27608 0.28165 0.28949 0.29059 0.29900 0.30832 0.31451 0.32207 0.32905 0.33431 0.33675 0.34472 0.34902 0.35350 0.35774 0.36309 0.36539 0.37410 0.37804 0.38023 0.39472 0.39784 0.40069 0.40502 0.41287 0.41774 0.42472 0.42789 0.43617 0.44330 0.45150 0.45865 0.46832 0.47003 0.48164 0.48601 0.49918 0.51119 0.51404 0.52154 0.53532 0.54819 0.55983 0.57169 0.57705 0.59137 0.59734 0.60820 0.61500 0.62026 0.62539 0.62861 0.63995 0.65159 0.66261 0.68102 0.68759 0.69689 0.71175 0.71417 0.73787 0.76041 0.76716 0.79031 0.79966 0.81419 0.84914 0.86434 0.87526 0.89225 0.90276 0.91214 0.91624 0.93244 0.94125 0.94677 0.96473 0.98500 0.98956 1.00638 1.02022 1.04217 1.05910 1.06765 1.07730 1.11107 1.12698 1.14281 1.15592 1.16734 1.19253 1.20286 1.22005 1.24160 1.26981 1.28648 1.32340 1.35909 1.38169 1.43493 1.48182 1.51367 1.52357 1.55325 1.61014 1.73388 22.29471 22.38122 22.40331 22.49192 22.54860 22.55109 22.56417 22.58153 22.59937 22.62961 22.65641 22.66660 22.68282 22.69846 22.75840 22.77745 22.79179 31.46763 31.54344 41.44637 41.53587 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 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.418986 -0.226884 -0.229541 0.037190 0.123235 -0.581035 0.332869 0.391042 -0.313082 -0.445072 -0.367103 -0.388635 -0.404924 -0.384247 -0.248808 -0.252620 -0.243998 -0.249966 0.215510 -0.247508 -0.242949 0.246348 0.263980 0.253797 0.269843 0.273120 0.250730 0.268852 0.314373 0.251043 0.225708 0.229839 0.230534 0.227546 0.228173 0.231307 0.380318 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 O O N N C C C C C C C C C C C C C C C C C -0.038668 -0.226884 -0.229541 0.037190 0.123235 -0.070706 0.332869 0.391042 -0.059284 0.097891 -0.116373 -0.119782 -0.090551 -0.133204 -0.023101 -0.022781 -0.013465 -0.022420 0.215510 -0.019334 -0.011642 0.00000 7.78950965e-01 -6.84574029e-01 -4.04688902e-01 2.26111857e+02 5.57117918e+00 1.83255280e+02 3.77705191e+00 1.24523904e+01 1.71527713e+02 -10.1969 -8.0228 -0.8351 -0.0004 0.0003 0.0009 25.1731 37.4291 52.4872 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9849 37.3803 52.4561 55.5728 59.6329 79.9143 90.6763 108.8833 152.3074 216.3530 220.6392 252.8439 286.2916 294.8735 320.1952 333.8839 374.0723 403.5244 412.0095 432.1680 484.6655 493.1036 529.2012 548.7581 586.7361 613.9813 616.2380 618.5747 642.5964 666.8169 706.6596 715.8800 728.9586 737.9744 764.6469 773.6705 815.9428 819.9073 843.3708 857.7240 871.1386 907.3233 922.0833 940.1704 943.4990 957.6265 982.6526 985.5623 988.9196 990.1021 991.6972 999.9723 1006.8090 1019.2694 1030.6678 1033.3690 1042.8420 1064.5437 1087.1809 1093.3878 1130.0409 1172.9850 1174.8192 1189.1665 1194.5351 1199.2015 1233.2965 1246.6792 1248.3404 1263.8099 1278.2081 1287.2006 1320.6229 1327.0012 1365.6482 1373.4090 1378.1345 1431.9314 1432.7193 1437.0090 1463.8562 1480.8438 1482.6528 1547.2403 1584.9363 1589.7158 1607.9649 1611.0815 1678.4578 2993.7602 3001.7885 3056.7663 3060.4867 3119.0121 3123.7780 3127.4349 3130.1996 3138.2006 3142.7024 3146.8101 3150.3096 3161.5070 3165.1001 3199.1232 3519.3313 5.1762 4.4603 5.5433 6.5214 4.7446 4.8091 4.2949 4.4357 5.3759 4.7383 4.1299 4.0161 5.9827 3.8828 3.3543 4.9550 3.7401 2.8508 2.9460 3.9430 3.0784 2.6498 3.3251 3.7867 4.0443 6.1817 6.3441 6.0341 1.4532 6.1543 1.7497 1.9923 1.9314 1.7311 2.0375 1.9178 2.8617 5.7660 4.8533 1.2535 1.2527 2.5157 2.4692 1.8301 1.7309 2.2218 1.8185 2.2868 4.3232 2.3691 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