Gaussian 09 GINC-KIMIK2028 CBGUSER 000254356 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 240.16939999999988 0 1 AuxInfo=1/0/N:15,18,16,17,5,6,12,14,19,7,11,13,8,10,9,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:41OO1O1CCCC3CCCC3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;;;s1s8s9;s2s4;s7s8;s8;s9s13;s7;s9;s9;s11;s3s13;s5;s5;s6;s6;s8;s10;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s1;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23486.inp" -scrdir="/scratch/" chk=000254356.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 000254356 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 (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 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 11 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 10 40 11 19 5 6 7 11 6 20 21 22 23 12 15 10 12 13 24 10 14 16 17 25 18 26 14 19 27 28 29 30 31 32 33 34 35 36 37 38 39 41 1.4353 0.977 1.2089 1.2137 1.5257 1.5268 1.498 1.5189 1.5095 1.0901 1.0878 1.0907 1.0882 1.3427 1.4914 1.5641 1.4976 1.5179 1.12 1.5737 1.5248 1.5281 1.532 1.107 1.5001 1.0921 1.3416 1.4793 1.0785 1.1108 1.0955 1.0973 1.0986 1.0996 1.0924 1.0969 1.096 1.0959 1.0991 1.0977 1.0996 1.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 6 6 7 4 4 6 6 20 4 4 5 5 22 4 4 12 10 10 10 12 12 13 10 10 10 14 14 16 1 1 1 8 8 9 2 2 4 7 7 8 8 8 14 9 9 13 7 7 7 28 28 29 9 9 9 31 31 32 9 9 9 34 34 35 11 11 11 37 37 38 3 3 13 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 40 7 11 7 11 11 20 21 20 21 21 22 23 22 23 23 12 15 15 12 13 24 13 24 24 14 16 17 16 17 17 8 9 25 9 25 25 4 18 18 8 26 26 14 19 19 13 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 13 41 41 109.9972 120.7749 117.8285 119.8737 117.6315 112.1112 118.758 119.5605 119.5036 119.8522 110.7265 118.5504 119.0926 120.0278 119.8254 110.843 119.3209 116.495 124.184 111.7126 104.0444 108.8833 111.8989 111.4885 108.4933 103.4178 111.7453 110.2293 110.1645 109.9002 111.123 109.5755 107.1612 108.1352 106.918 112.6212 112.2785 121.8758 122.5249 115.5991 124.8433 120.3505 114.7977 112.736 121.7152 125.5082 112.879 119.5163 127.594 109.9598 113.2832 112.1797 107.0549 106.3039 107.6948 110.7506 110.9523 112.2315 105.698 108.3803 108.5742 111.1859 111.4048 111.9881 106.9511 107.6877 107.3766 111.2988 111.7192 111.3502 106.866 107.5599 107.8189 123.6774 120.8861 115.4335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 40 7 7 11 11 7 7 11 11 5 5 6 6 11 11 5 5 6 6 7 7 20 20 21 21 4 4 15 15 4 4 4 12 12 12 12 12 12 13 13 13 24 24 24 10 10 13 13 24 24 10 10 12 12 24 24 14 14 14 16 16 16 17 17 17 10 10 16 16 17 17 10 10 10 14 14 14 17 17 17 10 10 10 14 14 14 16 16 16 2 2 2 4 4 4 8 8 19 19 8 8 14 14 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 6 6 6 6 12 12 12 12 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 14 14 14 14 19 19 19 19 8 9 25 20 21 20 21 22 23 22 23 12 15 12 15 12 15 2 18 2 18 2 18 22 23 22 23 8 26 8 26 28 29 30 28 29 30 1 9 25 1 9 25 1 9 25 7 26 7 26 7 26 14 19 14 19 14 19 1 8 25 1 8 25 1 8 25 13 27 13 27 13 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 9 27 9 27 3 41 3 41 70.6577 -173.6804 -52.4381 -0.8409 -141.6797 143.2308 2.392 139.5944 -0.4281 -2.6531 -142.6756 -129.3273 50.5434 -59.4272 120.4435 84.7357 -95.3936 101.0322 -79.1116 33.1018 -147.0421 -111.9355 67.9207 -143.8631 -0.2455 -1.3396 142.2779 -179.8816 1.23 0.2583 -178.6301 -117.1522 2.582 124.7747 62.7115 -177.5543 -55.3616 -122.7903 121.3933 -2.3882 116.3168 0.5004 -123.2811 0.7774 -115.039 121.1795 140.3459 -40.7108 -103.4488 75.4945 18.2631 -162.7936 -0.1142 -177.9187 -120.8822 61.3133 115.6995 -62.1049 -118.0888 -0.6725 123.3198 0.3809 117.7972 -118.2105 124.4692 -118.1145 5.8778 0.643 179.5471 -118.9182 59.9859 118.3154 -62.7805 60.5268 -56.5315 -178.1988 174.8959 57.8376 -63.8297 -63.0584 179.8833 58.216 -63.3676 177.4372 57.1576 -176.7214 64.0833 -56.1963 61.0793 -58.1159 -178.3955 116.1302 -124.4966 -3.8747 -63.7249 55.6483 176.2702 -0.3471 -179.1435 177.3585 -1.4379 24.8233 -155.8061 -152.689 26.6816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 246 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 41 41 41 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= 63300 LenC2= 11355 LenP2D= 36599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.31D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00199 0.00257 0.00345 0.00393 0.00763 0.00820 0.00963 0.00978 0.01113 0.01145 0.01181 0.01552 0.01629 0.01880 0.02044 0.02075 0.02870 0.02880 0.03199 0.03370 0.03653 0.03763 0.04083 0.04466 0.04645 0.05040 0.05433 0.05562 0.05637 0.05683 0.05803 0.06106 0.06546 0.06821 0.07059 0.07186 0.07267 0.07405 0.07503 0.07684 0.09504 0.10151 0.10398 0.10669 0.13216 0.15255 0.15555 0.15636 0.15947 0.15980 0.15996 0.15998 0.16000 0.16005 0.16013 0.16018 0.16028 0.16048 0.16100 0.16165 0.16198 0.16312 0.16861 0.17682 0.18368 0.19754 0.21100 0.22181 0.22985 0.23210 0.23867 0.25127 0.25217 0.25846 0.26141 0.26573 0.27239 0.28655 0.28916 0.29207 0.29814 0.29902 0.31058 0.31589 0.32176 0.32435 0.32562 0.32875 0.32942 0.33240 0.33722 0.33728 0.33785 0.33840 0.33941 0.34007 0.34036 0.34087 0.34138 0.34201 0.34271 0.34517 0.34611 0.34742 0.34808 0.35033 0.35098 0.36158 0.36484 0.37588 0.41067 0.51953 0.52938 0.58271 0.87239 0.97974 RFO step: Lambda=-1.85824177D-07. 1 2 3 0.00212389 0.00000315 0.00000000 0.00000254 0.00000008 0.00000008 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.78120 1.87154 2.39149 2.39201 2.94506 2.94518 2.85499 2.86874 2.86528 2.06727 2.06699 2.06654 2.06584 2.57775 2.88264 2.97915 2.87283 2.89649 2.09081 2.98020 2.87359 2.92943 2.94838 2.09715 2.87707 2.07811 2.58514 2.77242 2.07393 2.09093 2.08483 2.09172 2.08639 2.08008 2.09101 2.08931 2.08872 2.08684 2.08937 2.08976 2.08019 2.11518 1.89755 2.05499 1.99038 2.09741 1.98160 2.07397 2.02848 2.01839 2.06354 2.04948 2.03564 2.02381 2.03927 2.04723 2.06223 2.02887 2.10683 2.02913 2.14649 1.98254 1.78586 1.91781 1.95291 1.90776 1.91369 1.78170 1.98147 1.92684 1.95193 1.91370 1.90517 1.93535 1.87868 1.90850 1.86409 1.93625 1.94000 2.10538 2.11247 2.06510 2.19961 2.06375 2.01906 1.94880 2.17146 2.16290 1.97492 2.13128 2.17696 1.91644 1.93823 1.96372 1.88943 1.86981 1.88343 1.92872 1.94142 1.91678 1.87767 1.89150 1.90663 1.91803 1.92987 1.95438 1.88394 1.89286 1.88284 1.92644 1.93015 1.91210 1.86214 1.92206 1.91048 2.17423 2.10197 2.00690 1.08879 3.12195 -1.05175 0.01365 -2.46927 2.56570 0.08279 2.54680 0.05278 -0.06250 -2.55651 -1.89823 1.20364 -0.72009 2.38178 1.86159 -1.31973 0.48073 -2.68386 -0.64024 2.47836 3.02591 -0.13868 -2.58288 -0.01359 0.00747 2.57676 3.09560 -0.00199 -0.00351 -3.10111 -1.98507 0.10400 2.21731 1.11580 -3.07831 -0.96500 -2.46840 1.77265 -0.34404 1.70662 -0.33551 -2.45221 -0.32530 -2.36743 1.79906 2.37851 -0.80609 -1.89329 1.20529 0.22989 -2.95471 0.22077 -2.91298 -1.90776 1.24168 2.25565 -0.87809 -1.75078 0.32849 2.44281 0.35301 2.43229 -1.73658 2.49879 -1.70512 0.40920 -0.20262 2.94667 -2.32687 0.82242 1.84047 -1.29342 1.08226 -1.00219 -3.11506 3.08701 1.00257 -1.11030 -1.07540 3.12334 1.01047 -1.17674 3.02842 0.92813 -3.12647 1.07869 -1.02159 1.01293 -1.06510 3.11780 2.15787 -2.06879 0.03852 -0.96063 1.09590 -3.07998 -0.01174 3.12192 3.12205 -0.02748 0.03221 -3.12268 -3.10059 0.02770 0.00005 0.00001 -0.00017 0.00002 -0.00004 -0.00004 0.00000 0.00010 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00006 -0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00003 -0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00004 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00000 -0.00003 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-0.00002 -0.00025 -0.00057 -0.00287 -0.00269 -0.00282 -0.00235 -0.00217 -0.00230 0.00012 -0.00009 -0.00002 0.00017 -0.00004 0.00003 0.00000 -0.00020 -0.00014 0.00024 0.00055 0.00015 0.00046 0.00031 0.00062 0.00001 0.00016 0.00028 0.00043 0.00017 0.00032 -0.00012 0.00005 -0.00001 -0.00027 -0.00010 -0.00017 -0.00025 -0.00008 -0.00014 -0.00006 0.00025 -0.00002 0.00028 0.00003 0.00034 -0.00015 -0.00014 -0.00010 -0.00021 -0.00020 -0.00016 -0.00020 -0.00019 -0.00015 -0.00004 -0.00009 -0.00008 -0.00013 -0.00017 -0.00017 0.00001 -0.00004 -0.00004 0.00143 0.00133 0.00117 0.00148 0.00137 0.00122 0.00003 -0.00028 -0.00011 -0.00043 -0.00008 -0.00017 0.00008 0.00000 0.00021 0.00002 -0.00026 0.00004 -0.00049 -0.00036 0.00004 0.00045 0.00014 0.00003 -0.00001 0.00001 0.00003 -0.00003 -0.00007 -0.00012 -0.00001 0.00010 0.00000 -0.00010 0.00000 0.00002 0.00007 0.00001 -0.00001 0.00000 -0.00001 -0.00006 0.00000 -0.00005 0.00003 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00004 0.00002 0.00002 -0.00003 -0.00022 0.00016 0.00004 0.00042 -0.00026 -0.00029 -0.00015 0.00059 -0.00021 0.00040 -0.00034 0.00017 0.00054 -0.00004 0.00004 -0.00036 0.00002 0.00001 -0.00002 -0.00025 -0.00005 0.00011 0.00006 -0.00002 0.00017 0.00004 0.00001 0.00015 -0.00008 0.00009 -0.00018 -0.00006 0.00001 -0.00019 0.00007 0.00007 0.00010 -0.00001 0.00007 -0.00007 -0.00004 0.00003 0.00003 0.00002 -0.00018 0.00016 -0.00005 0.00009 -0.00004 0.00004 -0.00019 -0.00004 0.00012 0.00018 -0.00009 -0.00003 0.00006 -0.00001 -0.00008 0.00006 0.00000 -0.00008 -0.00008 -0.00001 0.00004 0.00008 0.00005 0.00012 -0.00019 0.00000 0.00007 0.00013 -0.00013 -0.00015 -0.00001 0.00015 0.00046 0.00052 0.00054 0.00072 0.00070 0.00048 0.00047 0.00007 -0.00032 0.00041 0.00002 0.00149 0.00163 0.00195 0.00209 0.00161 0.00175 -0.00179 -0.00238 -0.00197 -0.00256 -0.00186 -0.00245 0.00005 -0.00070 -0.00035 -0.00110 0.00042 -0.00008 0.00028 -0.00023 -0.00455 -0.00450 -0.00478 -0.00441 -0.00436 -0.00464 -0.00003 -0.00004 -0.00026 0.00006 0.00004 -0.00017 -0.00015 -0.00017 -0.00038 0.00091 0.00141 0.00073 0.00122 0.00096 0.00146 0.00006 0.00037 0.00036 0.00066 0.00023 0.00053 -0.00008 -0.00011 0.00008 -0.00015 -0.00018 0.00001 -0.00027 -0.00030 -0.00011 0.00019 0.00008 0.00020 0.00009 0.00042 0.00031 -0.00087 -0.00080 -0.00083 -0.00087 -0.00080 -0.00083 -0.00094 -0.00087 -0.00089 0.00027 0.00032 0.00031 0.00009 0.00014 0.00013 0.00025 0.00030 0.00029 0.00164 0.00169 0.00140 0.00224 0.00229 0.00200 -0.00017 -0.00006 -0.00047 -0.00036 -0.00023 -0.00042 0.00011 -0.00008 2.78140 1.87156 2.39123 2.39206 2.94457 2.94482 2.85503 2.86918 2.86542 2.06730 2.06697 2.06655 2.06587 2.57771 2.88257 2.97903 2.87282 2.89659 2.09081 2.98010 2.87359 2.92945 2.94845 2.09716 2.87706 2.07811 2.58513 2.77235 2.07393 2.09088 2.08486 2.09177 2.08640 2.08008 2.09101 2.08931 2.08872 2.08682 2.08933 2.08978 2.08022 2.11515 1.89733 2.05516 1.99042 2.09783 1.98135 2.07368 2.02833 2.01898 2.06333 2.04988 2.03530 2.02397 2.03981 2.04719 2.06227 2.02851 2.10685 2.02914 2.14647 1.98229 1.78581 1.91791 1.95296 1.90774 1.91386 1.78174 1.98148 1.92699 1.95185 1.91379 1.90498 1.93528 1.87869 1.90831 1.86416 1.93633 1.94010 2.10537 2.11254 2.06503 2.19957 2.06377 2.01909 1.94882 2.17128 2.16306 1.97487 2.13137 2.17692 1.91648 1.93803 1.96369 1.88956 1.86999 1.88334 1.92869 1.94149 1.91677 1.87760 1.89156 1.90663 1.91795 1.92979 1.95438 1.88398 1.89294 1.88289 1.92656 1.92996 1.91210 1.86221 1.92219 1.91035 2.17409 2.10196 2.00706 1.08925 3.12247 -1.05121 0.01436 -2.46857 2.56619 0.08325 2.54686 0.05246 -0.06209 -2.55649 -1.89673 1.20527 -0.71813 2.38387 1.86320 -1.31798 0.47894 -2.68624 -0.64221 2.47579 3.02405 -0.14113 -2.58283 -0.01429 0.00712 2.57566 3.09603 -0.00208 -0.00324 -3.10134 -1.98963 0.09950 2.21253 1.11139 -3.08267 -0.96964 -2.46843 1.77261 -0.34430 1.70669 -0.33547 -2.45237 -0.32544 -2.36759 1.79868 2.37942 -0.80468 -1.89256 1.20652 0.23085 -2.95325 0.22083 -2.91261 -1.90740 1.24234 2.25589 -0.87756 -1.75086 0.32838 2.44289 0.35286 2.43211 -1.73657 2.49853 -1.70542 0.40909 -0.20243 2.94675 -2.32667 0.82251 1.84089 -1.29311 1.08139 -1.00299 -3.11589 3.08614 1.00177 -1.11113 -1.07634 3.12248 1.00958 -1.17647 3.02874 0.92844 -3.12638 1.07883 -1.02146 1.01318 -1.06479 3.11810 2.15951 -2.06710 0.03993 -0.95839 1.09818 -3.07798 -0.01191 3.12186 3.12158 -0.02783 0.03198 -3.12310 -3.10049 0.02762 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000019 0.009327 0.002124 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.456769e-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 R40 R41 R42 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 9 10 11 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 10 40 11 19 5 6 7 11 6 20 21 22 23 12 15 10 12 13 24 10 14 16 17 25 18 26 14 19 27 28 29 30 31 32 33 34 35 36 37 38 39 41 1.4717 0.9904 1.2655 1.2658 1.5585 1.5585 1.5108 1.5181 1.5162 1.094 1.0938 1.0936 1.0932 1.3641 1.5254 1.5765 1.5202 1.5328 1.1064 1.5771 1.5206 1.5502 1.5602 1.1098 1.5225 1.0997 1.368 1.4671 1.0975 1.1065 1.1032 1.1069 1.1041 1.1007 1.1065 1.1056 1.1053 1.1043 1.1056 1.1059 1.1008 1.1193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 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 10 5 5 6 6 7 4 4 6 6 20 4 4 5 5 22 4 4 12 10 10 10 12 12 13 10 10 10 14 14 16 1 1 1 8 8 9 2 2 4 7 7 8 8 8 14 9 9 13 7 7 7 28 28 29 9 9 9 31 31 32 9 9 9 34 34 35 11 11 11 37 37 38 3 3 13 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 40 7 11 7 11 11 20 21 20 21 21 22 23 22 23 23 12 15 15 12 13 24 13 24 24 14 16 17 16 17 17 8 9 25 9 25 25 4 18 18 8 26 26 14 19 19 13 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 13 41 41 108.7217 117.7424 114.0402 120.1728 113.5375 118.8298 116.2234 115.6454 118.2322 117.4264 116.6338 115.9555 116.8416 117.2974 118.1571 116.2455 120.7126 116.2608 122.985 113.5911 102.3222 109.8823 111.8934 109.3066 109.6464 102.0839 113.53 110.3999 111.8372 109.6469 109.1579 110.8872 107.6406 109.3488 106.8045 110.9391 111.1539 120.6293 121.0356 118.3217 126.0286 118.2439 115.6836 111.6578 124.4153 123.9253 113.1544 122.1131 124.7309 109.8038 111.0522 112.5131 108.2565 107.1324 107.9128 110.5075 111.2353 109.8233 107.5826 108.3751 109.242 109.8953 110.5734 111.9779 107.9417 108.4527 107.8787 110.3768 110.5893 109.5553 106.6926 110.1257 109.4623 124.5745 120.4342 114.987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 40 40 7 7 11 11 7 7 11 11 5 5 6 6 11 11 5 5 6 6 7 7 20 20 21 21 4 4 15 15 4 4 4 12 12 12 12 12 12 13 13 13 24 24 24 10 10 13 13 24 24 10 10 12 12 24 24 14 14 14 16 16 16 17 17 17 10 10 16 16 17 17 10 10 10 14 14 14 17 17 17 10 10 10 14 14 14 16 16 16 2 2 2 4 4 4 8 8 19 19 8 8 14 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 6 6 6 6 12 12 12 12 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 14 14 14 14 19 19 19 8 9 25 20 21 20 21 22 23 22 23 12 15 12 15 12 15 2 18 2 18 2 18 22 23 22 23 8 26 8 26 28 29 30 28 29 30 1 9 25 1 9 25 1 9 25 7 26 7 26 7 26 14 19 14 19 14 19 1 8 25 1 8 25 1 8 25 13 27 13 27 13 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 9 27 9 27 3 41 3 62.383 178.8744 -60.2607 0.7818 -141.479 147.004 4.7433 145.9207 3.0243 -3.5809 -146.4773 -108.7603 68.9635 -41.258 136.4658 106.661 -75.6152 27.5438 -153.7738 -36.6832 141.9993 173.3716 -7.9459 -147.988 -0.7786 0.4281 147.6375 177.3651 -0.1141 -0.2013 -177.6805 -113.7364 5.9586 127.0425 63.9306 -176.3743 -55.2905 -141.4289 101.5655 -19.7122 97.7823 -19.2233 -140.5011 -18.6381 -135.6437 103.0786 136.2787 -46.1854 -108.4778 69.0581 13.1717 -169.2924 12.6491 -166.9012 -109.3068 71.1428 129.2395 -50.3109 -100.3124 18.8213 139.9626 20.2262 139.3599 -99.4988 143.1704 -97.696 23.4454 -11.6093 168.8316 -133.3197 47.1212 105.4514 -74.1077 62.0087 -57.4212 -178.4797 176.8729 57.443 -63.6155 -61.6157 178.9544 57.8958 -67.4222 173.5157 53.1781 -179.1333 61.8046 -58.533 58.0366 -61.0255 178.6368 123.637 -118.5329 2.2072 -55.0399 62.7902 -176.4697 -0.6729 178.8727 178.8801 -1.5743 1.8454 -178.9166 -177.651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.16939999999988 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5.366107 2.173710 3.812706 6.073237 7.036691 2.846786 7.968592 7.008021 1.105854 6.591375 4.713243 4.353104 4.752493 5.091759 4.443476 4.915684 4.358171 8.082172 3.947962 2.612908 2.709322 8.010400 8.117372 8.897248 7.089729 8.039882 6.382935 1.774195 0.000000 6.971475 2.544160 7.571502 3.528029 4.709178 4.641856 4.064916 5.904621 7.597038 6.314117 2.156758 4.810798 7.272163 8.063487 4.464304 8.802223 7.502153 1.100790 7.919708 5.561243 4.678172 4.571262 5.472266 5.886035 5.602576 4.984046 9.096221 5.558551 4.178198 4.454826 8.693766 9.125944 9.682726 7.403377 8.514076 6.801666 1.808797 1.801621 0.000000 0.990377 7.591416 5.226866 5.870878 7.146714 6.837534 4.525533 2.701639 3.331529 2.020536 6.343973 3.787702 3.746772 4.004060 4.563968 3.668622 4.491126 5.581551 4.878784 7.136036 8.013926 7.556738 6.619686 2.393449 2.378192 4.390276 4.979536 4.816851 5.522926 3.818449 3.687705 3.373118 4.760255 4.541459 5.425489 4.778587 4.815404 5.242088 6.407701 0.000000 5.215846 8.402871 2.071343 5.992002 6.086248 5.982944 4.949060 3.614996 4.200559 4.580445 7.427705 4.280316 2.189187 2.706253 5.177937 5.102951 4.996654 7.872936 1.119306 5.366291 7.131818 6.984406 5.172687 3.941425 5.493948 4.617216 2.572149 4.409306 6.075089 5.576630 6.127246 5.014013 5.226844 6.044022 5.093213 4.858869 7.513814 7.687678 8.968736 5.714722 0.000000 0.5935334 0.2131913 0.1932317 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= 231 231 231 231 231 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 63300 LenC2= 11336 LenP2D= 36482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.36D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 230 230 230 231 232 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -846.903095236950 -847.061486274854 -0.158391037904 -847.233692697072 -0.172206422218 -846.106684917981 1.127007779091 -847.224393885784 -1.117708967802 -847.352231482156 -0.127837596373 -847.352598875771 -0.000367393615 -847.352798319364 -0.000199443593 -847.352815613466 -0.000017294102 -847.352783588661 0.000032024805 -847.352783324926 0.000000263735 -847.352784065862 -0.000000740936 -847.352784151963 -0.000000086100 -847.352784200173 -0.000000048210 -847.352784202678 -0.000000002505 -847.352784202814 -0.000000000136 -847.352784202813 0.000000000001 -847.352784202811 0.000000000001 -847.352784203 18 8.442624051850e+02 -4.938147626017e+03 1.765356533600e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.53117973e-01 -4.62668680e-02 7.69697117e-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 38 39 40 41 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010949817 -0.012779751 0.016129355 -0.010250033 -0.048915592 -0.059370502 -0.044014681 0.030057084 0.049657719 0.000152000 0.002223985 -0.010312780 -0.007001883 0.010674569 0.010297778 0.003646515 -0.006621312 -0.014735436 -0.016876131 0.006846977 0.001409347 0.000093698 -0.002574544 0.007280821 -0.004899767 0.005570450 -0.002706327 0.004902471 0.009440319 0.001121857 0.007339473 0.043434659 0.043755317 0.010231822 -0.004753545 -0.003500910 -0.014056553 0.014140196 0.004172336 0.007556911 -0.019994589 -0.007253012 0.007097697 0.011401501 0.013883093 0.004333205 -0.006184003 0.010289913 0.002342094 -0.002487911 -0.006837972 -0.007315322 -0.008822435 0.013899148 0.040668481 -0.030913430 -0.041316835 0.005362529 0.002693785 0.000815988 -0.006183094 -0.003907374 -0.002692821 -0.005351877 -0.002966121 0.000866213 0.004693284 0.003718804 0.003534078 -0.001229109 -0.001659133 -0.007796061 -0.001129016 0.003813929 -0.005282815 -0.002925796 -0.000267171 -0.004959974 0.007780165 0.009352695 -0.004955762 -0.001217625 -0.002801655 0.001134531 -0.005132854 -0.000951081 -0.000769670 0.002442739 -0.003473017 0.005727905 0.000369316 -0.003237299 -0.001191782 0.000764861 0.001546733 0.001051959 0.006253057 0.003654479 -0.006142045 -0.000349082 -0.006035540 0.001847172 0.005789997 0.002387525 -0.003039447 -0.005478632 0.002223043 -0.002832431 0.004002375 0.001496643 0.002231429 -0.001242937 0.005398695 0.000790435 -0.000253723 -0.002428017 -0.002404000 -0.009302963 -0.003834445 0.005075100 0.007438568 0.005531893 -0.006870913 0.059370502 0.014085655 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -847.380866839783 -847.380905368208 -0.000038528425 -847.380903828829 0.000001539379 -847.381258941338 -0.000355112509 -847.381259472136 -0.000000530798 -847.381259275631 0.000000196505 -847.381259777592 -0.000000501961 -847.381259857364 -0.000000079772 -847.381259859048 -0.000000001684 -847.381259859454 -0.000000000406 -847.381259859479 -0.000000000025 -847.381259859481 -0.000000000002 -847.381259859 12 8.431432737456e+02 -4.901794439554e+03 1.747736621625e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.770178 -18.765300 -18.747699 -9.988484 -9.987733 -9.963977 -9.936531 -9.933408 -9.927633 -9.927243 -9.923303 -9.919085 -9.908248 -9.905339 -9.903673 -9.903442 -9.897527 -9.889212 -9.886977 -0.952464 -0.944544 -0.939594 -0.800681 -0.794984 -0.732347 -0.709805 -0.680485 -0.665853 -0.628582 -0.622018 -0.602903 -0.584048 -0.566005 -0.540839 -0.510745 -0.496171 -0.484721 -0.473518 -0.453327 -0.451667 -0.442303 -0.425128 -0.406888 -0.402416 -0.393958 -0.390660 -0.383017 -0.376330 -0.369250 -0.366878 -0.357253 -0.355750 -0.351005 -0.347635 -0.343083 -0.341257 -0.332853 -0.326579 -0.318103 -0.311089 -0.306849 -0.305491 -0.302222 -0.284991 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1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13235 0.85943 0.94441 0.92692 1.12624 1.33040 0.98036 0.39151 0.51387 0.24088 1.13254 0.85916 0.97568 0.86258 1.06712 1.21944 1.08169 0.25683 0.41699 0.35092 1.13255 0.85914 0.97755 0.86719 1.06788 1.29971 0.98957 0.28793 0.41024 0.32249 1.17426 0.81397 0.72925 0.55007 0.89515 0.86687 0.86326 0.02691 0.04566 -0.00162 1.17427 0.81430 0.73707 0.62721 0.94792 0.84604 0.87252 0.23284 0.12944 0.14587 1.17426 0.81428 0.73594 0.63257 0.94993 0.89020 0.82821 0.22627 0.18632 0.10773 1.17445 0.81387 0.75062 0.44883 0.90132 0.77933 0.87185 -0.08010 0.13940 -0.15247 1.17429 0.81392 0.72008 0.68378 0.87907 0.84367 0.92096 0.02643 0.04427 0.20327 1.17439 0.81397 0.73243 0.49028 0.86434 0.85264 0.85628 -0.03324 -0.01112 -0.00938 1.17452 0.81395 0.73747 0.64964 0.86574 0.90230 0.74739 0.13556 0.18864 0.00260 1.17471 0.81383 0.79735 0.34136 0.83188 0.83104 0.76835 0.06977 0.09545 0.10459 1.17440 0.81388 0.74501 0.54806 0.88975 0.81022 0.89679 0.01965 0.26806 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23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.446371 -0.222950 -0.214255 0.036228 -0.527462 -0.545717 0.352901 -0.309737 0.269416 -0.217803 0.171663 -0.349083 0.410687 -0.430179 -0.872771 -0.708579 -0.722976 -0.784734 -0.247477 0.250994 0.279033 0.269352 0.239689 0.257917 0.213230 0.245490 0.260240 0.292652 0.230608 0.207404 0.223342 0.257059 0.193956 0.225987 0.220148 0.226111 0.245881 0.251889 0.250550 0.338657 0.179011 0.00000 1.46465126e+00 -8.24337430e-01 -1.39351308e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7228 -2.0953 -0.3542 4.2866 -133.1467 -119.1463 -110.5911 0.4922 -14.2012 -5.6729 -12.1854 1.8151 10.3703 0.4922 -14.2012 -5.6729 227.9460 -22.6978 -18.4348 18.2453 43.2023 0.9264 19.5070 -8.2672 -23.6479 8.4678 -6304.6229 -1668.9861 -925.2402 192.8279 -341.9432 259.7107 -69.9202 -61.4852 -48.3424 -1137.4519 -1093.3886 -442.6666 -15.3471 -57.3221 87.4068 0 -847.3812599 7.715E-9 4.522E-5 -9.0595127,1.3494705,7.7100422,0.3659468,-10.5582792,-4.217652 C01 [X(C16H22O3)] 1.4646513 -0.8243374 -0.1393513 @ 0.000055654 -0.000015394 0.000044613 0.000149082 -0.000001505 0.000089775 -0.000019289 -0.000006835 0.000007794 0.000155622 0.000160968 -0.000116914 -0.000078189 -0.000131022 -0.000010105 0.000003526 -0.000040260 0.000102911 -0.000019806 0.000014139 0.000098701 -0.000000506 -0.000007088 0.000024311 -0.000068116 0.000006874 0.000004379 -0.000026221 0.000061759 -0.000067098 -0.000250378 -0.000026294 -0.000019755 0.000012806 -0.000008318 -0.000008722 0.000009328 0.000030386 -0.000028559 0.000007516 -0.000019654 0.000018088 0.000012040 0.000000448 -0.000044238 0.000020986 -0.000003504 -0.000003061 0.000010085 -0.000015898 -0.000024440 0.000046300 -0.000064758 -0.000055292 0.000027141 -0.000009032 -0.000018360 0.000013093 -0.000001267 0.000006112 0.000011921 0.000059898 0.000014393 0.000008204 -0.000000651 -0.000013341 -0.000011430 0.000003996 -0.000040005 -0.000004465 -0.000006205 0.000004909 -0.000001744 -0.000006501 0.000005595 -0.000004816 -0.000017285 -0.000000605 -0.000006481 0.000010419 -0.000010534 0.000017324 -0.000015230 0.000000304 -0.000009925 -0.000004283 -0.000009011 0.000001951 -0.000002365 0.000003821 -0.000007423 0.000004406 0.000005963 0.000002462 0.000001736 -0.000002820 -0.000003614 0.000005854 -0.000006133 0.000001309 0.000000416 0.000007628 0.000001360 0.000000767 0.000001409 -0.000003029 0.000004013 0.000004800 0.000000377 0.000020279 0.000018108 -0.000021502 0.000021761 0.000008849 -0.000003788 0.000001524 0.000008917 -0.000024416 -0.000006519 -0.000009623 -0.000002947 0.000000227 0.000007236 240.16939999999988 AuxInfo=1/0/N:15,18,16,17,5,6,12,14,19,7,11,13,8,10,9,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:41OO1O1CCCC3CCCC3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;;;s1s8s9;s2s4;s7s8;s8;s9s13;s7;s9;s9;s11;s3s13;s5;s5;s6;s6;s8;s10;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s1;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000254356 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:15,18,16,17,5,6,12,14,19,7,11,13,8,10,9,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:41OO1O1CCCC3CCCC3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;;;s1s8s9;s2s4;s7s8;s8;s9s13;s7;s9;s9;s11;s3s13;s5;s5;s6;s6;s8;s10;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s1;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24722.inp" -scrdir="/scratch/" chk=000254356-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 000254356 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 (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| 0.000316 0.000083 0.080859 0.027054 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.850745e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1463.5332851621 234 544 234 71 71 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 41 41 41 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 0 240.16939999999988 AuxInfo=1/0/N:15,18,16,17,5,6,12,14,19,7,11,13,8,10,9,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:41OO1O1CCCC3CCCC3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;;;s1s8s9;s2s4;s7s8;s8;s9s13;s7;s9;s9;s11;s3s13;s5;s5;s6;s6;s8;s10;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s1;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.938457 0.000000 5.085029 7.051547 0.000000 6.081644 2.421499 4.678706 0.000000 7.294857 2.879284 4.742138 1.558458 0.000000 6.851733 2.913641 5.058032 1.558522 1.516244 0.000000 4.740978 3.763081 3.571937 1.510795 2.627419 2.660524 0.000000 2.511141 6.143198 3.060008 3.945797 4.941051 4.589501 2.571251 0.000000 2.461685 7.902602 4.828841 5.893974 6.882527 6.090228 4.808369 2.531803 0.000000 1.471745 6.928033 4.503912 5.001453 6.185391 5.568441 3.785647 1.576499 1.577056 0.000000 6.706377 1.265520 6.054729 1.518070 2.580873 2.573558 2.607475 4.946362 6.806977 5.745721 0.000000 3.764202 4.701702 3.427446 2.499662 3.594501 3.124089 1.364083 1.520236 3.469528 2.591289 3.560766 0.000000 3.253834 7.146716 2.421218 4.795805 5.427883 5.073937 3.551065 1.532757 2.412402 2.421993 6.037728 2.529468 0.000000 3.225976 8.014803 3.665374 5.765290 6.462622 5.855282 4.630812 2.401763 1.520636 2.409046 6.935847 3.402302 1.367997 0.000000 4.978840 4.466274 3.375287 2.578529 3.300648 3.895453 1.525426 3.089152 5.599618 4.420235 3.354017 2.540337 4.026560 5.285646 0.000000 2.688132 9.339927 5.959519 7.386308 8.412874 7.634011 6.240094 3.818972 1.550186 2.615760 8.222177 4.936586 3.616661 2.543439 6.880679 0.000000 3.738716 7.595520 5.679264 5.822909 6.785586 5.706106 5.082956 3.412696 1.560218 2.576186 6.652975 3.741223 3.376168 2.518333 6.201565 2.534721 0.000000 6.102232 2.430270 6.479966 2.610647 3.938440 3.879600 2.974665 4.853211 6.669295 5.387230 1.522480 3.746124 6.198537 7.039305 3.438814 7.926809 6.663626 0.000000 4.508404 7.481172 1.265798 5.059679 5.298635 5.257122 3.911235 2.653978 3.820327 3.840496 6.450566 3.305894 1.467099 2.502807 4.086895 4.899901 4.686975 6.820250 0.000000 7.239465 3.928138 3.952197 2.265437 1.093952 2.250557 2.768119 4.790546 6.805964 6.191232 3.499201 3.663410 5.039186 6.161069 3.154404 8.311438 6.874575 4.699720 4.639252 0.000000 8.234797 2.527574 5.710799 2.258481 1.093802 2.241253 3.507739 5.949830 7.921375 7.161413 2.682094 4.581353 6.505949 7.548830 3.985889 9.448531 7.777835 4.114820 6.349588 1.861706 0.000000 7.579580 2.596368 6.145399 2.262028 2.239584 1.093567 3.552524 5.464618 6.759275 6.266775 2.675762 3.969650 6.013567 6.675354 4.799879 8.278486 6.171950 4.027095 6.292239 3.144710 2.521590 0.000000 6.482911 3.972171 4.570189 2.272148 2.249097 1.093196 2.831475 4.173017 5.398844 5.124456 3.495546 2.859354 4.384841 5.046653 4.150427 6.942891 4.966809 4.624890 4.566349 2.549635 3.143765 1.856959 0.000000 2.529821 6.338376 2.961568 4.202452 5.179168 5.121354 2.700273 1.106411 3.377862 2.212668 5.098089 2.155801 2.171136 3.191339 2.631555 4.423455 4.438976 4.842291 2.900725 4.955245 6.116924 6.038933 4.864991 0.000000 2.116576 6.385853 5.276111 4.748289 6.085692 5.328946 3.750457 2.228771 2.232009 1.109766 5.251814 2.638309 3.317054 3.302994 4.575343 3.212191 2.605755 4.775076 4.711169 6.286859 6.984004 5.870460 5.011959 2.857358 0.000000 4.212180 4.661301 4.145834 2.676534 3.722110 2.807455 2.118911 2.229248 3.351223 2.827024 3.671228 1.099690 2.931532 3.446812 3.524748 4.872804 3.151908 4.013037 3.813811 3.949619 4.693569 3.480813 2.368904 3.112592 2.646187 0.000000 4.145080 8.895598 4.090987 6.623732 7.160241 6.542447 5.563129 3.458360 2.300237 3.461238 7.867095 4.377628 2.187823 1.097476 6.202433 2.881027 3.030645 8.068195 2.829839 6.773772 8.253265 7.351496 5.632956 4.186601 4.328953 4.333149 0.000000 5.114723 5.333354 2.447896 3.263963 3.616885 4.307383 2.166769 3.115393 5.603332 4.609322 4.289840 2.886370 3.658334 5.007907 1.106471 6.846688 6.342580 4.526888 3.366985 3.125061 4.380369 5.320903 4.363571 2.595538 5.002894 3.890023 5.807235 0.000000 6.011254 4.018041 4.171433 2.613424 3.077662 3.996193 2.180171 4.170750 6.658859 5.462141 3.087584 3.437967 5.083189 6.350103 1.103245 7.960687 7.165101 3.290149 5.022318 3.027944 3.482266 4.792104 4.490225 3.720819 5.511407 4.298543 7.245950 1.790602 0.000000 4.400005 5.042574 3.872593 3.376806 4.326297 4.776270 2.201171 3.041550 5.492802 4.132310 3.861715 2.875517 4.191707 5.367468 1.106893 6.614014 6.253615 3.488022 4.462576 4.255655 4.964866 5.613400 5.010493 2.312576 4.277697 3.916477 6.349967 1.780747 1.787051 0.000000 2.812591 9.457895 6.816053 7.699855 8.859076 8.006594 6.618698 4.344247 2.195733 2.888577 8.358056 5.338350 4.459864 3.498540 7.302392 1.104072 2.791063 7.913387 5.827805 8.876795 9.849643 8.553395 7.401080 4.915245 3.148047 5.212530 3.932658 7.415832 8.347808 6.941806 0.000000 2.426358 9.768311 5.800593 7.733902 8.742693 8.130661 6.450366 3.906759 2.202441 2.862566 8.591618 5.239682 3.665911 2.794477 6.853564 1.100729 3.507773 8.223089 4.810543 8.550692 9.781633 8.863206 7.477136 4.258023 3.654764 5.393773 3.108942 6.727015 7.948052 6.485164 1.778991 0.000000 3.773764 10.039155 6.417501 8.054070 8.967871 8.119070 6.981108 4.608952 2.188798 3.565342 8.971397 5.644848 4.108478 2.824081 7.697338 1.106512 2.750663 8.798764 5.249145 8.825847 10.023404 8.739704 7.323733 5.296555 4.135673 5.456567 2.745867 7.586535 8.778249 7.529709 1.792645 1.799655 0.000000 3.857638 7.759585 6.591115 6.235790 7.347531 6.204043 5.566304 4.015624 2.197888 2.875205 6.843139 4.277991 4.279191 3.478583 6.698287 2.755402 1.105617 6.676945 5.662122 7.564709 8.277492 6.540749 5.591608 4.959994 2.549684 3.664998 4.032235 6.983041 7.625400 6.635738 2.553221 3.780023 3.065691 0.000000 4.589986 8.427055 6.129165 6.631142 7.437746 6.319085 5.951554 4.266319 2.206351 3.540778 7.546517 4.620899 3.878248 2.787917 7.077698 2.790272 1.105304 7.673811 5.023121 7.459782 8.442637 6.760039 5.462935 5.297322 3.695428 3.982661 2.886126 7.111769 8.043700 7.200792 3.163526 3.800751 2.546129 1.788011 0.000000 4.179822 6.643198 5.313289 4.903295 5.805396 4.653114 4.348651 3.192732 2.223377 2.790308 5.767919 3.082351 3.266567 2.782557 5.618373 3.514642 1.104308 5.955357 4.455078 5.957768 6.776225 5.088375 3.910606 4.284593 2.669626 2.280408 3.381168 5.813846 6.503366 5.825402 3.804355 4.384541 3.782109 1.792984 1.786238 0.000000 5.271801 3.169921 6.340405 2.859614 4.369747 3.986593 2.898034 4.254327 5.798036 4.529607 2.170863 3.259683 5.657165 6.341424 3.614199 6.996386 5.749290 1.105648 6.484430 5.073912 4.756712 4.166019 4.521996 4.373861 3.800235 3.416258 7.388299 4.656900 3.793608 3.525363 6.908753 7.347516 7.874500 5.670546 6.788576 5.120394 0.000000 5.879767 3.145339 6.119300 2.918489 4.148260 4.400090 2.896426 4.702795 6.765779 5.366107 2.173710 3.812705 6.073237 7.036691 2.846785 7.968592 7.008021 1.105854 6.591375 4.713243 4.353104 4.752493 5.091759 4.443475 4.915684 4.358171 8.082171 3.947961 2.612908 2.709322 8.010400 8.117372 8.897248 7.089729 8.039882 6.382935 1.774196 0.000000 6.971475 2.544160 7.571502 3.528029 4.709179 4.641856 4.064916 5.904622 7.597038 6.314117 2.156759 4.810797 7.272164 8.063487 4.464305 8.802223 7.502153 1.100791 7.919708 5.561244 4.678173 4.571262 5.472266 5.886035 5.602576 4.984046 9.096221 5.558551 4.178199 4.454826 8.693767 9.125944 9.682726 7.403377 8.514076 6.801666 1.808797 1.801622 0.000000 0.990377 7.591416 5.226866 5.870877 7.146714 6.837533 4.525532 2.701639 3.331529 2.020535 6.343973 3.787702 3.746772 4.004060 4.563968 3.668622 4.491125 5.581551 4.878783 7.136037 8.013926 7.556738 6.619686 2.393449 2.378192 4.390276 4.979535 4.816851 5.522926 3.818448 3.687705 3.373118 4.760255 4.541459 5.425488 4.778587 4.815404 5.242088 6.407701 0.000000 5.215847 8.402872 2.071343 5.992002 6.086248 5.982943 4.949060 3.614996 4.200559 4.580446 7.427705 4.280317 2.189187 2.706254 5.177938 5.102952 4.996654 7.872936 1.119306 5.366292 7.131819 6.984406 5.172687 3.941426 5.493949 4.617216 2.572149 4.409306 6.075089 5.576631 6.127247 5.014014 5.226845 6.044023 5.093213 4.858870 7.513814 7.687678 8.968737 5.714722 0.000000 C16H22O3 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 0 240.16939999999988 AuxInfo=1/0/N:15,18,16,17,5,6,12,14,19,7,11,13,8,10,9,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:41OO1O1CCCC3CCCC3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;;;s1s8s9;s2s4;s7s8;s8;s9s13;s7;s9;s9;s11;s3s13;s5;s5;s6;s6;s8;s10;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s1;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5935334 0.2131913 0.1932317 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= 63300 LenC2= 11336 LenP2D= 36482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.36D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 231 231 231 231 232 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -846.951612877572 -847.093623920083 -0.142011042511 -847.197460899642 -0.103836979559 -846.427045132975 0.770415766667 -847.314854908939 -0.887809775964 -847.372755728709 -0.057900819769 -847.380488894520 -0.007733165811 -847.381061656218 -0.000572761698 -847.381138220517 -0.000076564299 -847.381151612379 -0.000013391862 -847.381224036218 -0.000072423839 -847.381223670830 0.000000365388 -847.381224400698 -0.000000729868 -847.381224464944 -0.000000064246 -847.381224527851 -0.000000062907 -847.381224530337 -0.000000002487 -847.381224530432 -0.000000000095 -847.381224530478 -0.000000000045 -847.381224530502 -0.000000000024 -847.381224531 19 8.431435085268e+02 -4.901794762764e+03 1.747736744544e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 939524096 MDV= 561336737 LenX= 561336737 LenY= 561281540 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= 27495 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502047. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 3.80D+02 9.20D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.84D+02 2.43D+00. 123 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 4.24D-01 4.77D-02. 123 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 1.56D-04 8.60D-04. 68 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 1.62D-08 9.11D-06. 4 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 8.79D-13 5.49D-08. 1 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 5.61D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 565 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.402 14.854 169.823 -14.391 -1.635 154.013 393.546 55.004 301.427 -49.426 -25.815 276.439 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3758S 2018-02-14T10:43:27.000+01:00 -18.77017 -18.76529 -18.74770 -9.98848 -9.98773 -9.96397 -9.93653 -9.93340 -9.92762 -9.92725 -9.92329 -9.91909 -9.90825 -9.90534 -9.90368 -9.90345 -9.89751 -9.88921 -9.88698 -0.95246 -0.94454 -0.93959 -0.80068 -0.79499 -0.73235 -0.70981 -0.68048 -0.66585 -0.62859 -0.62202 -0.60290 -0.58405 -0.56600 -0.54084 -0.51075 -0.49617 -0.48472 -0.47351 -0.45333 -0.45167 -0.44230 -0.42513 -0.40689 -0.40242 -0.39396 -0.39065 -0.38301 -0.37633 -0.36925 -0.36687 -0.35725 -0.35575 -0.35100 -0.34764 -0.34308 -0.34125 -0.33285 -0.32658 -0.31810 -0.31109 -0.30685 -0.30549 -0.30222 -0.28499 -0.27276 -0.25125 -0.24316 -0.23254 -0.21916 -0.20889 -0.19290 -0.10690 -0.06101 -0.03241 0.00754 0.02839 0.06549 0.06999 0.07472 0.08701 0.08972 0.09441 0.09732 0.10368 0.10721 0.11771 0.12157 0.12358 0.12880 0.13061 0.13766 0.14335 0.14472 0.15188 0.15336 0.16042 0.16294 0.16634 0.17201 0.17863 0.18212 0.18615 0.19604 0.20151 0.21088 0.21242 0.21862 0.22633 0.22772 0.23804 0.24396 0.24795 0.25468 0.26062 0.26761 0.27030 0.27330 0.28650 0.28991 0.29710 0.30430 0.30955 0.31909 0.32286 0.32837 0.33309 0.34845 0.35228 0.35617 0.36068 0.36372 0.37408 0.38571 0.39107 0.39535 0.39638 0.40888 0.41714 0.42297 0.42425 0.43849 0.44067 0.44754 0.46721 0.47198 0.47906 0.49035 0.49674 0.50731 0.51599 0.52543 0.53349 0.53900 0.54787 0.55846 0.57377 0.58367 0.59302 0.61324 0.62905 0.64063 0.65973 0.67042 0.68677 0.71432 0.74447 0.75173 0.75852 0.78075 0.80018 0.80999 0.82660 0.83735 0.85590 0.88472 0.88957 0.90350 0.91902 0.93492 0.94540 0.96067 0.96317 0.97618 0.99157 0.99796 1.00055 1.03393 1.04968 1.06048 1.07014 1.08931 1.10535 1.11038 1.11770 1.12759 1.13431 1.14547 1.15155 1.17676 1.17946 1.20273 1.24041 1.25494 1.27711 1.27940 1.30508 1.31336 1.31877 1.33630 1.40624 1.43518 1.48851 1.66045 1.69239 1.77329 22.34532 22.41488 22.50088 22.52908 22.54541 22.55816 22.59738 22.62090 22.62339 22.63119 22.65167 22.67020 22.68320 22.70122 22.72701 22.78319 41.52797 41.53632 41.54685 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 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.446472 -0.222959 -0.214258 0.036141 -0.527461 -0.545704 0.352661 -0.309374 0.269340 -0.217533 0.171748 -0.348926 0.410493 -0.430102 -0.872702 -0.708564 -0.723081 -0.784531 -0.247408 0.250993 0.279034 0.269346 0.239679 0.257754 0.213196 0.245349 0.260231 0.292652 0.230607 0.207415 0.223324 0.257018 0.193949 0.226026 0.220174 0.226121 0.245817 0.251847 0.250507 0.338662 0.178991 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 O O O C C C C C C C C C C C C C C C C -0.107810 -0.222959 -0.214258 0.036141 0.002567 -0.036679 0.352661 -0.051620 0.269340 -0.004337 0.171748 -0.103576 0.410493 -0.169870 -0.142028 -0.034274 -0.050761 -0.036360 -0.068417 0.00000 -1.54925425e+00 -6.52298955e-01 1.37233013e-01 2.23402345e+02 1.48541325e+01 1.69823286e+02 -1.43914719e+01 -1.63545154e+00 1.54013095e+02 -4.2036 -0.0003 0.0005 0.0006 5.7088 10.5364 32.6571 35.6834 43.1562 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.4726 35.6166 43.1544 51.0248 73.0632 81.1830 105.7194 119.6500 140.1517 146.0301 172.6570 193.4352 201.9512 205.8105 218.7335 232.2699 240.9775 265.7069 268.6962 282.7328 307.8098 323.0302 336.9007 347.3263 383.0029 423.0923 431.0900 457.0302 482.1594 533.3034 552.7980 560.7107 584.5591 605.0699 617.3071 673.4566 705.6072 798.7976 815.8624 817.3791 833.0946 858.0452 865.1461 889.4766 917.0953 920.3814 932.9614 946.4928 953.7066 963.4957 973.5307 973.6237 998.9467 1000.9308 1017.6491 1028.7449 1035.8006 1063.9805 1083.1384 1091.1132 1114.2468 1135.4011 1139.5994 1153.5917 1178.8252 1181.4768 1193.1401 1227.3794 1242.8171 1264.9456 1285.0920 1286.2236 1316.9708 1329.9876 1346.0619 1367.6831 1368.1673 1371.5630 1375.1514 1393.3720 1399.4616 1421.6327 1438.6180 1445.2471 1451.5158 1456.5069 1462.6009 1474.7493 1476.7312 1485.0397 1486.2626 1581.7199 1602.1385 1624.6314 1664.6402 2876.8011 2969.3327 2975.5079 2979.2363 2986.8958 2988.2622 3010.4255 3048.4978 3070.6212 3075.4026 3081.1399 3082.6733 3084.2442 3094.8279 3097.2427 3104.8707 3116.2382 3123.7708 3129.6450 3204.2792 3221.1871 3564.1760 4.0461 4.9911 4.2736 3.6538 3.0972 3.6987 4.5148 1.6268 1.0597 2.1970 3.9260 1.2427 2.3091 3.2886 3.2537 1.4611 2.0144 2.2642 2.0984 1.2771 2.9791 3.5641 3.3797 3.3447 3.2782 3.6825 3.1296 3.5508 3.5957 3.7813 2.8093 4.0876 2.9671 2.8955 3.6827 3.2382 5.1334 1.2107 3.6151 4.1516 1.9536 1.8007 1.4353 2.2793 3.1329 2.5087 1.5769 1.6757 1.2279 1.9466 2.3576 1.9061 1.7215 2.7765 1.9250 1.7482 1.5814 1.1815 1.6292 1.4823 1.9784 2.5809 1.6622 2.8872 1.5504 1.3001 1.6826 1.4383 1.5190 2.1159 4.1957 2.1154 2.2182 2.6749 1.9492 1.2986 1.2551 1.1985 1.2707 1.2011 1.2718 1.0871 1.1495 1.1917 1.0590 1.0519 1.0475 1.0520 1.0604 1.0598 1.0649 8.3229 7.1580 6.9754 7.7290 1.0852 1.0375 1.0772 1.0428 1.0363 1.0378 1.0836 1.0975 1.0958 1.1000 1.0988 1.0990 1.0986 1.0846 1.0547 1.0600 1.0988 1.1007 1.0947 1.1181 1.1166 1.0661 0.0025 0.0037 0.0047 0.0056 0.0097 0.0144 0.0297 0.0137 0.0123 0.0276 0.0690 0.0274 0.0555 0.0821 0.0917 0.0464 0.0689 0.0942 0.0893 0.0601 0.1663 0.2191 0.2260 0.2377 0.2833 0.3884 0.3427 0.4370 0.4925 0.6336 0.5058 0.7572 0.5974 0.6246 0.8268 0.8653 1.5059 0.4551 1.4178 1.6342 0.7989 0.7811 0.6329 1.0625 1.5525 1.2521 0.8087 0.8845 0.6580 1.0647 1.3165 1.0646 1.0122 1.6389 1.1746 1.0901 0.9997 0.7881 1.1262 1.0398 1.4472 1.9603 1.2718 2.2637 1.2694 1.0693 1.4113 1.2766 1.3824 1.9947 4.0825 2.0619 2.2667 2.7878 2.0808 1.4312 1.3842 1.3284 1.4158 1.3739 1.4676 1.2944 1.4017 1.4665 1.3146 1.3147 1.3202 1.3480 1.3624 1.3770 1.3859 12.2682 10.8254 10.8476 12.6186 5.2916 5.3894 5.6190 5.4532 5.4474 5.4601 5.7859 6.0091 6.0877 6.1297 6.1462 6.1530 6.1572 6.1207 5.9610 6.0205 6.2868 6.3282 6.3176 6.7641 6.8263 7.9791 0.3908 1.4454 1.0976 4.0143 0.9114 1.8387 1.2010 1.6003 0.5576 4.3023 4.4098 2.5907 6.6027 0.6731 2.9352 0.5498 5.6289 0.2228 15.6149 109.9741 9.4954 12.6614 3.7940 14.3272 3.9554 7.0658 2.6868 3.4233 1.8341 5.7181 19.4965 7.2987 4.1488 2.1799 5.4786 2.0028 15.4294 0.5502 10.9446 3.1311 10.5563 5.1622 22.2061 3.4405 19.1229 4.2751 7.9682 31.0850 2.3781 43.6819 45.6595 0.6039 2.7144 9.7131 33.0940 3.9591 4.5057 30.8898 14.6562 9.3792 13.0447 21.7936 15.1849 34.8205 8.3846 1.1673 46.2972 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