Gaussian 09 GINC-KIMIK2023 CBGUSER 000013737 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.1699999999999 0 1 AuxInfo=1/0/N:9,5,18,16,17,14,15,10,11,6,7,13,8,4,3,12,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:34OO1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;;s5;s6s8;s7s8;s1s2s3;s8;s13;s13;s14;s15;s16s17;s3;s5;s5;s6;s7;s9;s9;s9;s10;s11;s14;s15;s16;s17;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6973.inp" -scrdir="/scratch/" chk=000013737.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000013737 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 13 13 14 14 15 15 16 16 17 17 18 12 33 12 4 5 12 19 6 7 9 20 21 10 22 11 23 10 11 13 24 25 26 27 28 14 15 16 29 17 30 18 31 18 32 34 1.3597 0.9809 1.2242 1.5217 1.5421 1.5246 1.0993 1.3801 1.3801 1.5235 1.0969 1.097 1.3948 1.0857 1.3948 1.0856 1.3948 1.3949 1.4469 1.0946 1.094 1.0949 1.0875 1.0875 1.395 1.395 1.3949 1.0875 1.3949 1.0875 1.3946 1.086 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 4 5 5 12 3 3 6 3 3 3 9 9 20 4 4 10 4 4 11 10 10 11 5 5 5 24 24 25 6 6 8 7 7 8 1 1 2 8 8 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 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 33 5 12 19 12 19 19 6 7 7 9 20 21 20 21 21 10 22 22 11 23 23 11 13 13 24 25 26 25 26 26 8 27 27 8 28 28 2 3 3 14 15 15 16 29 29 17 30 30 18 31 31 18 32 32 17 34 34 111.851 114.0921 111.3029 108.3349 109.2442 108.1565 105.2848 118.9274 118.8939 122.1787 112.9878 110.8717 109.9583 109.1785 107.6505 105.9009 118.9099 121.7459 119.3442 118.9026 122.0025 119.0949 119.9978 120.0085 119.9937 110.9817 111.6789 110.0042 108.4822 107.9684 107.5896 120.0024 119.0548 120.9427 120.0085 119.0542 120.9373 122.458 112.1319 125.41 119.993 120.0085 119.9985 120.0023 120.9439 119.0538 119.9877 120.9608 119.0515 119.9976 120.0009 120.0015 120.0066 120.007 119.9864 120.0072 119.9987 119.994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 5 5 12 12 19 19 4 4 4 12 12 12 19 19 19 4 4 5 5 19 19 3 3 7 7 3 3 6 6 3 3 3 20 20 20 21 21 21 4 4 22 22 4 4 23 23 11 11 13 13 10 10 13 13 10 10 11 11 8 8 15 15 8 8 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 32 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 12 12 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 2 3 6 7 6 7 6 7 9 20 21 9 20 21 9 20 21 1 2 1 2 1 2 10 22 10 22 11 23 11 23 24 25 26 24 25 26 24 25 26 8 27 8 27 8 28 8 28 6 27 6 27 7 28 7 28 14 15 14 15 16 29 16 29 17 30 17 30 18 31 18 31 18 32 18 32 17 34 17 34 16 34 16 34 -0.0928 -179.9653 119.7249 -60.2732 -116.0886 63.9132 -0.7918 179.2101 -60.2893 62.6444 179.4149 174.4274 -62.639 54.1315 60.327 -176.7394 -59.9689 176.4515 -3.4165 -56.6642 123.4678 59.2844 -120.5836 -179.9853 -0.0323 0.0128 179.9658 179.9822 -0.0286 -0.0158 179.9734 -56.1424 65.0433 -175.5636 179.9881 -58.8262 60.5668 65.4641 -173.3503 -53.9572 -0.0049 179.9865 -179.9591 0.0323 0.0111 179.9938 -179.9784 0.0043 0.0007 -179.9906 -179.9699 0.0388 -0.0037 -179.9861 179.9668 -0.0156 -89.9786 90.0029 90.0508 -89.9676 179.9912 -0.0166 0.0096 -179.9982 -179.9842 0.0094 -0.0026 179.9909 -0.0114 179.9945 179.9963 0.0022 -0.0026 179.9982 -179.9963 0.0045 0.0061 -179.9962 -179.9997 -0.002 0.0009 -179.9968 -179.9999 0.0024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 204 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 8660 LenP2D= 28370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.00D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00249 0.00326 0.00427 0.00737 0.01613 0.01940 0.02020 0.02122 0.02154 0.02157 0.02157 0.02158 0.02158 0.02158 0.02159 0.02163 0.02178 0.02184 0.02200 0.02207 0.02235 0.02272 0.02311 0.03607 0.03998 0.04469 0.04800 0.05055 0.05530 0.05615 0.06241 0.08241 0.11828 0.14306 0.14587 0.15805 0.15902 0.15995 0.15999 0.16000 0.16000 0.16008 0.16025 0.16041 0.16101 0.16139 0.16402 0.18180 0.19512 0.21992 0.22002 0.22031 0.22206 0.23020 0.23481 0.24631 0.25004 0.25284 0.25444 0.26716 0.27926 0.30046 0.30368 0.30879 0.33977 0.34045 0.34172 0.34260 0.34346 0.34455 0.35104 0.35115 0.35153 0.35207 0.35269 0.35270 0.35280 0.35349 0.35693 0.39655 0.41184 0.42176 0.42454 0.42779 0.43835 0.46385 0.46482 0.46496 0.46696 0.46753 0.47543 0.48811 0.51144 0.51261 0.88251 RFO step: Lambda=-1.82762946D-08. 1 2 0.00097155 0.00000037 0.00000019 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.64994 1.88338 2.36522 2.90199 2.94727 2.88229 2.08701 2.67570 2.68113 2.91269 2.08898 2.09317 2.66523 2.07224 2.66153 2.07142 2.68570 2.68864 2.81851 2.09103 2.08730 2.08800 2.07072 2.07081 2.68868 2.68855 2.66667 2.07129 2.66654 2.07103 2.67278 2.07093 2.67261 2.07089 2.07038 1.90445 1.96658 1.90674 1.89393 1.91400 1.90614 1.87410 2.10429 2.11277 2.06599 1.96445 1.89823 1.89514 1.92879 1.91551 1.85836 2.11023 2.08617 2.08673 2.10598 2.08819 2.08899 2.05325 2.11450 2.11543 1.94177 1.94273 1.92999 1.88232 1.88023 1.88437 2.11346 2.08257 2.08664 2.11746 2.08024 2.08513 2.12555 1.94736 2.21025 2.11187 2.11101 2.06030 2.11204 2.08615 2.08453 2.11215 2.08628 2.08427 2.09949 2.08909 2.09455 2.09951 2.08889 2.09474 2.08288 2.10013 2.10017 0.03408 -3.10147 2.00717 -1.11638 -2.14404 1.01560 -0.10586 3.05377 -1.09763 1.04572 3.06123 3.05767 -1.08216 0.93335 1.00842 -3.13142 -1.11590 1.74974 -1.38545 -2.37017 0.77783 -0.30098 2.84702 -3.11869 0.03471 0.00533 -3.12445 3.11910 -0.03044 -0.00484 3.12880 -1.04717 1.05272 -3.13590 3.10990 -1.07338 1.02118 1.06554 -3.11775 -1.02319 -0.00234 -3.10919 3.12744 0.02059 0.00135 -3.11128 -3.13229 0.03826 -0.00122 3.10555 -3.13875 -0.03198 0.00171 3.11427 3.13923 -0.03139 -0.58266 2.55752 2.56315 -0.57986 3.14002 -0.03467 -0.00020 3.10830 -3.14141 -0.03335 -0.00120 3.10687 0.00125 3.13228 -3.10728 0.02375 0.00155 3.13219 -3.10656 0.02409 -0.00090 3.14095 -3.13190 0.00995 -0.00048 3.14085 -3.13108 0.01025 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00001 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 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00004 0.00000 -0.00002 0.00009 -0.00003 -0.00001 -0.00002 -0.00006 0.00003 0.00001 -0.00002 0.00003 -0.00001 0.00005 -0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00019 -0.00012 0.00029 0.00006 -0.00007 -0.00004 -0.00012 -0.00005 -0.00001 0.00006 0.00005 0.00005 0.00001 -0.00005 -0.00005 -0.00001 -0.00003 0.00004 -0.00001 -0.00004 0.00004 0.00000 -0.00004 0.00005 -0.00001 0.00005 0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00003 -0.00005 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00005 0.00003 -0.00001 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00011 -0.00033 -0.00057 -0.00049 -0.00053 -0.00046 -0.00048 -0.00040 0.00007 0.00007 0.00009 -0.00018 -0.00017 -0.00015 0.00003 0.00004 0.00006 0.00089 0.00066 0.00089 0.00066 0.00073 0.00050 0.00019 0.00018 0.00011 0.00010 -0.00016 -0.00009 -0.00008 -0.00002 0.00025 0.00029 0.00025 0.00019 0.00023 0.00019 0.00026 0.00030 0.00026 -0.00004 -0.00003 -0.00004 -0.00002 -0.00001 0.00000 -0.00008 -0.00006 -0.00005 -0.00006 -0.00010 -0.00011 0.00008 0.00006 0.00013 0.00011 0.00027 0.00037 0.00022 0.00032 0.00006 0.00004 -0.00004 -0.00006 -0.00007 -0.00006 0.00003 0.00004 0.00002 0.00004 0.00004 0.00006 0.00000 0.00004 -0.00002 0.00002 0.00000 -0.00002 -0.00002 -0.00004 -0.00001 0.00001 -0.00005 -0.00003 -0.00002 -0.00002 0.00002 -0.00003 -0.00005 -0.00003 0.00000 0.00001 0.00001 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00006 -0.00006 0.00004 0.00010 -0.00003 -0.00002 -0.00003 0.00007 -0.00005 -0.00002 0.00001 -0.00004 0.00004 -0.00004 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00003 -0.00004 0.00001 0.00000 0.00003 -0.00004 -0.00001 -0.00001 0.00004 -0.00001 0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00006 -0.00010 0.00003 -0.00006 0.00002 0.00004 -0.00003 -0.00003 0.00005 -0.00002 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 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0.00000 0.00013 -0.00018 0.00033 0.00016 -0.00010 -0.00006 -0.00015 0.00002 -0.00007 0.00004 0.00007 0.00001 0.00004 -0.00010 -0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00005 -0.00003 -0.00001 0.00000 0.00001 0.00005 0.00003 -0.00006 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00006 -0.00011 0.00005 -0.00005 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00006 -0.00029 -0.00122 -0.00108 -0.00122 -0.00109 -0.00113 -0.00100 -0.00001 -0.00009 -0.00006 -0.00025 -0.00032 -0.00029 0.00003 -0.00004 -0.00001 0.00038 0.00014 0.00032 0.00008 0.00010 -0.00014 0.00028 0.00039 0.00015 0.00025 -0.00024 -0.00023 -0.00011 -0.00009 0.00068 0.00072 0.00072 0.00069 0.00073 0.00073 0.00076 0.00080 0.00080 -0.00004 -0.00001 -0.00014 -0.00012 -0.00005 -0.00006 -0.00007 -0.00008 -0.00012 -0.00015 -0.00016 -0.00019 0.00016 0.00017 0.00021 0.00022 0.00031 0.00028 0.00026 0.00024 0.00005 0.00003 0.00007 0.00005 -0.00007 -0.00009 -0.00009 -0.00011 -0.00001 -0.00002 0.00001 0.00000 0.00005 0.00001 0.00007 0.00003 -0.00004 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00006 0.00002 2.64980 1.88332 2.36524 2.90194 2.94731 2.88224 2.08701 2.67570 2.68108 2.91275 2.08899 2.09317 2.66523 2.07223 2.66158 2.07141 2.68572 2.68864 2.81849 2.09103 2.08730 2.08800 2.07072 2.07081 2.68871 2.68855 2.66667 2.07130 2.66654 2.07103 2.67279 2.07093 2.67261 2.07089 2.07038 1.90458 1.96640 1.90707 1.89409 1.91390 1.90607 1.87394 2.10431 2.11270 2.06603 1.96451 1.89824 1.89519 1.92870 1.91549 1.85835 2.11021 2.08619 2.08672 2.10595 2.08824 2.08896 2.05324 2.11450 2.11544 1.94182 1.94276 1.92994 1.88231 1.88021 1.88438 2.11347 2.08257 2.08663 2.11746 2.08021 2.08516 2.12561 1.94726 2.21030 2.11183 2.11106 2.06030 2.11204 2.08614 2.08454 2.11215 2.08627 2.08428 2.09949 2.08913 2.09452 2.09950 2.08892 2.09472 2.08290 2.10013 2.10016 0.03401 -3.10176 2.00595 -1.11746 -2.14526 1.01451 -0.10699 3.05278 -1.09765 1.04563 3.06117 3.05742 -1.08248 0.93306 1.00845 -3.13146 -1.11591 1.75012 -1.38531 -2.36985 0.77790 -0.30088 2.84688 -3.11841 0.03510 0.00548 -3.12420 3.11886 -0.03067 -0.00495 3.12871 -1.04650 1.05344 -3.13518 3.11059 -1.07265 1.02191 1.06630 -3.11695 -1.02238 -0.00238 -3.10920 3.12730 0.02048 0.00130 -3.11135 -3.13235 0.03818 -0.00134 3.10540 -3.13891 -0.03217 0.00187 3.11444 3.13944 -0.03118 -0.58235 2.55780 2.56341 -0.57963 3.14007 -0.03464 -0.00013 3.10835 -3.14148 -0.03343 -0.00129 3.10676 0.00124 3.13226 -3.10727 0.02375 0.00160 3.13220 -3.10649 0.02411 -0.00094 3.14095 -3.13192 0.00997 -0.00046 3.14083 -3.13103 0.01027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.003911 0.000972 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.409370e-08 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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 13 13 14 14 15 15 16 16 17 17 18 12 33 12 4 5 12 19 6 7 9 20 21 10 22 11 23 10 11 13 24 25 26 27 28 14 15 16 29 17 30 18 31 18 32 34 1.4023 0.9966 1.2516 1.5357 1.5596 1.5252 1.1044 1.4159 1.4188 1.5413 1.1054 1.1077 1.4104 1.0966 1.4084 1.0961 1.4212 1.4228 1.4915 1.1065 1.1046 1.1049 1.0958 1.0958 1.4228 1.4227 1.4111 1.0961 1.4111 1.0959 1.4144 1.0959 1.4143 1.0959 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 4 4 4 5 5 12 3 3 6 3 3 3 9 9 20 4 4 10 4 4 11 10 10 11 5 5 5 24 24 25 6 6 8 7 7 8 1 1 2 8 8 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 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 33 5 12 19 12 19 19 6 7 7 9 20 21 20 21 21 10 22 22 11 23 23 11 13 13 24 25 26 25 26 26 8 27 27 8 28 28 2 3 3 14 15 15 16 29 29 17 30 30 18 31 31 18 32 32 17 34 34 109.1167 112.6767 109.248 108.5143 109.6639 109.2136 107.3778 120.567 121.0529 118.3723 112.5546 108.7606 108.5838 110.5117 109.7507 106.476 120.9075 119.5285 119.5606 120.6636 119.6446 119.6902 117.6424 121.152 121.2052 111.2552 111.3102 110.5805 107.8491 107.7293 107.9667 121.0922 119.3223 119.5559 121.3213 119.1887 119.4694 121.785 111.5757 126.6383 121.0014 120.9522 118.0463 121.011 119.5274 119.4347 121.0172 119.5352 119.4201 120.2921 119.6963 120.0088 120.293 119.6844 120.0196 119.3403 120.3287 120.331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 5 5 12 12 19 19 4 4 4 12 12 12 19 19 19 4 4 5 5 19 19 3 3 7 7 3 3 6 6 3 3 3 20 20 20 21 21 21 4 4 22 22 4 4 23 23 11 11 13 13 10 10 13 13 10 10 11 11 8 8 15 15 8 8 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 12 12 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 2 3 6 7 6 7 6 7 9 20 21 9 20 21 9 20 21 1 2 1 2 1 2 10 22 10 22 11 23 11 23 24 25 26 24 25 26 24 25 26 8 27 8 27 8 28 8 28 6 27 6 27 7 28 7 28 14 15 14 15 16 29 16 29 17 30 17 30 18 31 18 31 18 32 18 32 17 34 17 34 16 34 16 1.9524 -177.7012 115.0023 -63.9639 -122.8444 58.1893 -6.0654 174.9684 -62.8897 59.9151 175.3957 175.1918 -62.0033 53.4773 57.7782 -179.4169 -63.9363 100.2525 -79.3806 -135.8006 44.5662 -17.2446 163.1223 -178.6879 1.9886 0.3056 -179.0179 178.711 -1.7443 -0.2773 179.2673 -59.9987 60.3166 -179.6737 178.1843 -61.5004 58.5093 61.0508 -178.6339 -58.6242 -0.1341 -178.1435 179.1892 1.1798 0.0775 -178.2634 -179.4669 2.1922 -0.0701 177.9347 -179.8372 -1.8324 0.0979 178.4343 179.8649 -1.7987 -33.3837 146.5352 146.8575 -33.2236 179.9097 -1.9865 -0.0114 178.0923 -179.9897 -1.9106 -0.0685 178.0107 0.0716 179.4664 -178.0338 1.3609 0.0887 179.4613 -177.9926 1.38 -0.0518 179.963 -179.4446 0.5702 -0.0275 179.9577 -179.398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 AuxInfo=1/0/N:9,5,18,16,17,14,15,10,11,6,7,13,8,4,3,12,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:34OO1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;;s5;s6s8;s7s8;s1s2s3;s8;s13;s13;s14;s15;s16s17;s3;s5;s5;s6;s7;s9;s9;s9;s10;s11;s14;s15;s16;s17;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265852 0.000000 2.394778 2.446656 0.000000 3.723828 2.819136 1.521698 0.000000 2.857987 3.498179 1.542084 2.570867 0.000000 4.660079 3.801697 2.500353 1.380074 3.615552 0.000000 4.357491 3.000187 2.499920 1.380070 3.113846 2.416160 0.000000 6.358270 4.828941 4.281149 2.759451 5.108218 2.415926 2.416059 0.000000 4.250244 4.847327 2.556214 3.094102 1.523532 3.734742 3.701786 5.186112 0.000000 5.924502 4.709598 3.781985 2.389829 4.783152 1.394815 2.789849 1.394821 4.760425 0.000000 5.689546 4.090081 3.781628 2.389723 4.416100 2.789686 1.394800 1.394905 4.734523 2.415947 0.000000 1.359653 1.224243 1.524597 2.515084 2.500442 3.536995 3.080421 5.039407 3.876205 4.701849 4.368743 0.000000 7.774208 6.120545 5.728016 4.206318 6.511327 3.739651 3.739626 1.446868 6.485940 2.461217 2.461106 6.440400 0.000000 8.732321 7.244067 6.538241 5.050584 7.089512 4.568108 4.568464 2.461168 6.796303 3.315621 3.316037 7.434568 1.394987 0.000000 8.356320 6.480221 6.537967 5.050300 7.494209 4.568155 4.567878 2.461352 7.647380 3.316013 3.315603 7.007338 1.394978 2.416163 0.000000 10.072572 8.486620 7.913327 6.413676 8.478750 5.884985 5.885271 3.739751 8.168581 4.568091 4.568409 8.757253 2.416162 1.394925 2.789955 0.000000 9.748387 7.844736 7.913029 6.413368 8.819838 5.884901 5.884755 3.739740 8.889086 4.568225 4.568022 8.397571 2.415962 2.789635 1.394907 2.415883 0.000000 10.528192 8.749437 8.517743 6.996045 9.254751 6.443081 6.443173 4.236594 9.117867 5.079723 5.079812 9.182070 2.789727 2.415789 2.416124 1.394621 1.394899 0.000000 2.599912 3.092882 1.099270 2.139243 2.154737 2.540412 3.390121 4.743298 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0.97526 0.83880 1.25141 1.12786 1.01946 0.39388 0.25740 0.34440 1.17425 0.81393 0.72348 0.65734 0.88657 0.85431 0.92227 0.06074 0.06239 0.18165 1.17432 0.81394 0.75432 0.36661 0.89643 0.79167 0.93497 -0.16873 0.18046 -0.29991 1.17426 0.81424 0.72571 0.61857 0.92352 0.85198 0.89902 0.18457 0.05538 0.16581 1.17433 0.81398 0.75205 0.53413 0.93581 0.77531 0.93439 0.12164 0.24542 0.17868 1.17432 0.81394 0.75258 0.52834 0.93869 0.76816 0.93901 0.07977 0.21889 0.14168 1.17428 0.81381 0.75605 0.41047 0.93018 0.78573 0.92705 -0.13405 0.21498 -0.16871 1.17421 0.81434 0.72564 0.67886 0.92997 0.87671 0.91978 0.22417 0.13875 0.20923 1.17435 0.81395 0.75165 0.53782 0.93227 0.76973 0.93086 0.09447 0.24090 0.15003 1.17435 0.81393 0.75101 0.55158 0.93164 0.76773 0.93397 0.07462 0.24425 0.17878 1.17460 0.81386 0.80810 0.22069 0.80232 0.91802 0.73550 0.07687 0.14077 0.18187 1.17429 0.81376 0.75676 0.41170 0.93031 0.92788 0.78138 -0.13862 -0.15889 0.21431 1.17436 0.81397 0.75323 0.52801 0.92782 0.93293 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0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:9,5,18,16,17,14,15,10,11,6,7,13,8,4,3,12,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:34OO1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;;s5;s6s8;s7s8;s1s2s3;s8;s13;s13;s14;s15;s16s17;s3;s5;s5;s6;s7;s9;s9;s9;s10;s11;s14;s15;s16;s17;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319898 0.000000 2.421941 2.484228 0.000000 3.311113 3.208352 1.535665 0.000000 3.631324 2.981113 1.559626 2.576324 0.000000 4.035165 4.502961 2.564108 1.415922 3.633565 0.000000 4.099954 3.244802 2.572742 1.418792 3.200433 2.434555 0.000000 5.778251 5.555017 4.407089 2.871612 5.199321 2.465618 2.468050 0.000000 4.858191 4.487239 2.579191 3.117533 1.541331 3.710875 3.834127 5.275143 0.000000 5.224260 5.511392 3.866026 2.458764 4.817482 1.410378 2.814843 1.421212 4.758916 0.000000 5.271490 4.539196 3.868551 2.456590 4.497137 2.810142 1.408422 1.422765 4.853264 2.433181 0.000000 1.402286 1.251621 1.525244 2.495782 2.521855 3.615759 3.062754 5.131636 3.906531 4.789949 4.384537 0.000000 7.178685 6.931059 5.898565 4.363102 6.643715 3.834586 3.836141 1.491492 6.614468 2.537223 2.539230 6.578582 0.000000 8.143125 8.088937 6.739370 5.240511 7.424564 4.426003 4.956394 2.536705 7.130504 3.041094 3.771432 7.606485 1.422791 0.000000 7.797386 7.331409 6.744853 5.238212 7.495930 4.951699 4.423694 2.536030 7.650918 3.767802 3.041252 7.180832 1.422721 2.439672 0.000000 9.467649 9.372975 8.131824 6.620949 8.802207 5.823352 6.236486 3.834633 8.490123 4.426027 4.957487 8.947240 2.466670 1.411141 2.819136 0.000000 9.172049 8.727061 8.136319 6.619084 8.862207 6.232714 5.821553 3.834157 8.931554 4.954136 4.426724 8.588082 2.466626 2.819198 1.411074 2.441509 0.000000 9.935524 9.663297 8.756147 7.220691 9.452411 6.607270 6.608217 4.349083 9.311407 5.227710 5.229809 9.389518 2.857592 2.450563 2.450436 1.414376 1.414284 0.000000 2.409685 3.303927 1.104397 2.157557 2.187650 2.614817 3.459054 4.869617 2.802196 4.023198 4.613539 2.133605 6.334030 7.018096 7.302623 8.422502 8.661267 9.164131 0.000000 4.090571 2.764167 2.182524 2.811132 1.105442 4.063985 2.907858 5.130915 2.189008 5.055191 4.180320 2.764821 6.512119 7.410468 7.206299 8.735168 8.562052 9.254971 3.091649 0.000000 3.616383 3.081171 2.181842 3.514136 1.107658 4.539516 4.179227 6.251680 2.180934 5.807423 5.527812 2.693547 7.712422 8.501590 8.541272 9.886666 9.920546 10.535523 2.531454 1.772977 0.000000 4.009097 4.946482 2.762251 2.176652 3.852747 1.096582 3.430845 3.453024 3.788949 2.172018 3.906634 3.870921 4.707950 5.091287 5.890297 6.462991 7.110187 7.362999 2.350107 4.530840 4.595675 0.000000 4.127520 2.664936 2.777133 2.180131 3.091801 3.430774 1.096146 3.455419 3.999574 3.910929 2.171301 2.900531 4.709392 5.897439 5.085803 7.115957 6.458421 7.363625 3.830286 2.479610 3.938965 4.341018 0.000000 4.891021 5.019284 2.847406 3.508820 2.199243 3.789471 4.512976 5.702829 1.106524 4.926179 5.499699 4.218665 7.038387 7.424050 8.179927 8.796907 9.443698 9.725365 2.620241 3.114136 2.544995 3.543900 4.822181 0.000000 5.259974 4.837512 2.849913 2.797775 2.198445 3.194881 3.361007 4.431123 1.104554 3.998615 4.130295 4.271023 5.682154 6.126768 6.760340 7.461898 7.990185 8.304800 3.168556 2.558018 3.107950 3.453001 3.720800 1.787087 0.000000 5.726891 5.100915 3.537631 4.117422 2.189492 4.770517 4.630583 6.127202 1.104922 5.731637 5.613709 4.706033 7.399929 7.887645 8.393675 9.202147 9.639155 10.009546 3.814382 2.528231 2.518435 4.876522 4.627132 1.786022 1.787126 0.000000 5.950094 6.498506 4.732212 3.443922 5.704606 2.168775 3.910175 2.181042 5.487420 1.095777 3.431070 5.687282 2.752563 2.774391 4.056523 4.065012 5.029207 5.040430 4.690947 6.043848 6.656459 2.488073 5.006181 5.488928 4.714215 6.459096 0.000000 6.047537 4.995996 4.736972 3.442157 5.202895 3.905666 2.165611 2.181542 5.606394 3.430388 1.095826 5.085624 2.753685 4.059993 2.773026 5.032433 4.064549 5.041961 5.579457 4.684741 6.206446 5.002224 2.486048 6.364910 4.880143 6.238962 4.344166 0.000000 7.997722 8.106844 6.462729 5.050344 7.096780 4.064685 5.029214 2.750691 6.624221 2.773816 4.057202 7.494383 2.182404 1.096081 3.436135 2.170930 3.914900 3.438851 6.610958 7.215758 8.153676 4.560738 6.035075 6.796598 5.618362 7.382743 2.294917 4.555993 0.000000 7.341574 6.701537 6.473232 5.046213 7.242362 5.021949 4.059208 2.749674 7.606338 4.052732 2.772066 6.699144 2.182313 3.436052 1.095943 3.914679 2.170596 3.438481 7.133349 6.857350 8.238401 6.023263 4.548920 8.209702 6.811372 8.341806 4.551302 2.290384 4.347582 0.000000 10.250654 10.262445 8.851332 7.377642 9.482569 6.464863 7.115357 4.708947 9.027534 5.092720 5.897019 9.764190 3.454734 2.173598 3.914982 1.095889 3.436834 2.179873 9.054524 9.483687 10.561057 6.982101 8.029847 9.252376 7.982390 9.712557 4.561981 6.035165 2.492802 5.010562 0.000000 9.756565 9.192552 8.858511 7.374459 9.584226 7.109959 6.461031 4.708099 9.760198 5.892917 5.092367 9.170745 3.454569 3.915021 2.173394 3.436901 1.095870 2.179890 9.445487 9.202520 10.619772 8.021094 6.973686 10.327594 8.850361 10.445311 6.030943 4.560117 5.010763 2.492218 4.346168 0.000000 0.996642 2.391318 3.287823 4.096974 4.377533 4.883597 4.664180 6.399331 5.713597 5.976498 5.795827 1.968526 7.745804 8.795577 8.219348 10.076671 9.577792 10.435528 3.393540 4.681605 4.267451 4.931059 4.539903 5.812093 6.132270 6.519168 6.717977 6.458650 8.740228 7.657061 10.908141 10.071855 0.000000 11.006138 10.728172 9.851744 8.316289 10.536236 7.686828 7.687653 5.444682 10.368256 6.298401 6.300497 10.473930 3.953191 3.444220 3.444108 2.183061 2.183003 1.095599 10.253237 10.323096 11.622367 8.416203 8.416645 10.778846 9.346917 11.042670 6.047550 6.049111 4.343348 4.342964 2.515720 2.515836 11.488289 0.000000 1.0072458 0.1748411 0.1650156 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= 206 207 207 207 207 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 8615 LenP2D= 28075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.34D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 205 205 205 205 205 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -768.368950537895 -768.405427901762 -0.036477363867 -768.610244521168 -0.204816619407 -767.837228410552 0.773016110616 -768.659498953709 -0.822270543157 -768.734731967692 -0.075233013983 -768.735744932669 -0.001012964977 -768.735853067459 -0.000108134790 -768.735865682881 -0.000012615421 -768.735950973531 -0.000085290650 -768.735950170850 0.000000802681 -768.735951411668 -0.000001240818 -768.735951455584 -0.000000043916 -768.735951489601 -0.000000034017 -768.735951493461 -0.000000003860 -768.735951493488 -0.000000000027 -768.735951493484 0.000000000004 -768.735951493 17 7.660180364866e+02 -4.203336685104e+03 1.462415224750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.69567943e-01 4.58096057e-01 8.34378865e-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 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 -0.027781679 0.013481658 0.007966336 0.016978880 -0.036436489 -0.013988536 -0.002952254 -0.003707189 0.000776485 -0.047484809 0.001904341 0.002641945 -0.005663052 0.006263203 -0.000646457 0.011217453 0.002127043 0.012988476 0.012830681 -0.001827402 -0.017060307 -0.006518890 0.000368582 0.001486805 0.002723619 0.003174387 -0.001617704 0.000211674 0.002391568 0.013425986 -0.005167925 -0.001553663 -0.013733227 0.013854245 0.022908140 0.006611917 0.007119940 -0.000254692 -0.000309179 0.003504068 0.012244546 -0.002236438 0.002629723 -0.012677967 0.002005459 0.006195139 0.009066050 -0.001912810 0.005678053 -0.009367787 0.001191016 0.013936127 -0.000711350 -0.000798737 -0.003092733 0.003645446 0.005358880 0.003115937 -0.003182414 -0.006081422 -0.005229187 -0.004526767 0.001541059 -0.005349568 0.000783443 0.004962020 -0.005369142 -0.001306380 -0.003438110 -0.000607280 0.002032073 0.007162821 0.006874515 0.001052269 0.000414767 -0.003148546 0.005508823 -0.002990789 0.005868742 0.000298770 0.002762823 0.005432614 -0.000920432 -0.003341397 -0.005217144 0.003534936 -0.000260447 -0.005458943 -0.003013800 0.000789075 0.003628662 0.005704502 -0.001170688 0.003205331 -0.005910994 0.000779587 -0.002861570 -0.010821299 -0.002889829 0.006897319 -0.000271154 -0.000389380 0.047484809 0.009316040 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -768.759217554473 -768.759283580056 -0.000066025582 -768.759283220041 0.000000360014 -768.759237794573 0.000045425468 -768.759236015114 0.000001779459 -768.759238227386 -0.000002212272 -768.759238223847 0.000000003540 -768.759238237142 -0.000000013295 -768.759238237599 -0.000000000457 -768.759238237633 -0.000000000034 -768.759238237669 -0.000000000036 -768.759238238 11 7.648199638911e+02 -4.160231531801e+03 1.441393251970e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.813667 -18.769255 -10.038916 -9.928738 -9.922508 -9.919675 -9.919366 -9.909715 -9.908692 -9.908544 -9.908515 -9.907967 -9.907750 -9.907104 -9.906811 -9.906134 -9.903455 -9.885249 -1.018815 -0.938467 -0.793604 -0.775732 -0.742742 -0.699969 -0.681301 -0.673654 -0.664921 -0.640669 -0.573925 -0.565472 -0.560843 -0.536269 -0.528250 -0.509164 -0.476926 -0.454289 -0.445296 -0.426437 -0.415954 -0.412826 -0.399784 -0.395805 -0.393692 -0.387755 -0.379140 -0.371357 -0.366076 -0.356151 -0.344022 -0.336734 -0.326334 -0.321159 -0.314315 -0.309238 -0.305583 -0.298998 -0.292245 -0.290080 -0.278188 -0.249998 -0.234366 -0.229967 -0.227889 -0.202303 -0.068560 -0.050914 -0.043261 -0.037196 -0.009298 0.036731 0.080636 0.087706 0.090350 0.099730 0.104104 0.107409 0.115927 0.126541 0.129826 0.131870 0.139558 0.140422 0.143532 0.162024 0.165626 0.171051 0.176499 0.180226 0.188334 0.191664 0.205700 0.208911 0.214771 0.216043 0.218852 0.227869 0.238329 0.246232 0.252015 0.265641 0.270267 0.276766 0.279557 0.291030 0.300347 0.304455 0.307949 0.318481 0.322320 0.335392 0.337190 0.340502 0.347574 0.361403 0.362782 0.370375 0.372729 0.376923 0.378041 0.388988 0.391161 0.395329 0.406333 0.415204 0.418092 0.423651 0.426197 0.442932 0.449504 0.453373 0.462136 0.466669 0.474780 0.480600 0.489967 0.497359 0.502781 0.511894 0.543205 0.550713 0.556493 0.581085 0.584880 0.608488 0.617867 0.624942 0.627660 0.638052 0.642964 0.660891 0.682250 0.693081 0.706521 0.729274 0.762003 0.764577 0.792706 0.811662 0.822767 0.828108 0.861697 0.896346 0.900344 0.913851 0.924244 0.930450 0.960994 0.966206 0.988781 0.996483 1.002015 1.020340 1.038449 1.054509 1.063003 1.088959 1.097687 1.114385 1.132324 1.137813 1.150427 1.170389 1.206982 1.218064 1.237526 1.258984 1.313475 1.318190 1.364304 1.412764 1.482378 1.493909 1.610582 1.712417 22.276314 22.414918 22.460915 22.539040 22.553388 22.557933 22.579644 22.609473 22.632805 22.653964 22.675093 22.677700 22.712685 22.735483 22.771994 22.797947 41.449699 41.540513 29.116047 29.117004 15.956790 15.955940 15.955254 15.954721 15.953824 15.954351 15.955729 15.954252 15.955491 15.956313 15.954084 15.954640 15.954655 15.953960 15.958365 15.957387 2.510499 2.855763 1.476532 1.483186 1.472977 1.550917 1.577388 1.624774 1.519107 1.669471 1.731031 1.407122 1.447988 1.495064 1.523795 1.440879 1.030046 1.489057 1.173036 1.378621 2.115739 1.406927 1.152619 1.461820 1.326098 1.330861 1.174862 1.211086 1.427436 1.384641 1.867785 1.089640 1.325980 1.193762 1.361752 1.351365 1.345718 1.307532 1.405724 1.274584 2.393217 1.290681 2.192930 1.206725 1.140529 1.293911 1.648573 2.009758 1.418864 1.403373 1.578817 1.562316 1.647351 1.157748 1.143104 1.143508 1.088314 1.485702 1.639709 1.617764 1.195028 1.542294 1.176730 1.207314 1.121975 1.266926 1.244820 1.115052 1.200013 1.402509 1.506880 1.314321 1.283430 1.115155 1.068154 1.131370 1.414433 1.239249 1.486349 1.431632 1.462895 1.284091 1.547873 1.414966 1.310516 1.595657 1.787172 1.360969 1.787545 1.414126 1.575945 1.475264 1.565243 1.486318 1.370141 1.740985 1.849416 1.484002 1.620169 1.797058 1.748655 2.104106 1.788909 2.166990 1.782615 2.110393 1.691041 1.733116 1.975699 2.051126 1.953428 2.148133 2.219442 1.688771 2.576830 2.160652 2.306162 1.846381 2.280138 1.920932 1.937783 1.945839 1.928184 2.216313 2.073931 1.994059 3.151568 2.752993 2.536296 3.519713 2.117459 2.030275 2.467896 2.251989 2.324439 2.376584 2.450907 2.243442 2.441295 2.885221 2.529648 2.535350 2.633291 2.882891 2.933776 2.893960 2.831827 2.948093 2.968309 2.767254 2.924102 2.925427 3.060658 2.940093 3.114634 2.908300 3.040849 2.744049 2.771993 2.693967 2.645284 2.615776 2.752547 2.527904 3.009562 2.576015 2.730648 2.743160 2.683964 2.777704 2.835934 2.836769 2.891958 3.015030 4.743409 5.231482 57.410295 57.405732 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0.81413 0.75474 0.52718 0.92179 0.87996 0.80204 0.03625 0.12549 0.19966 1.17442 0.81413 0.75477 0.52739 0.91838 0.88262 0.80279 0.00877 0.14372 0.20879 1.17442 0.81416 0.75559 0.53129 0.93807 0.86426 0.79921 0.14678 0.04662 0.17154 0.51260 0.24439 0.51282 0.25690 0.51367 0.27496 0.51621 0.24954 0.51279 0.22713 0.51057 0.28366 0.50968 0.25396 0.51050 0.26866 0.51649 0.24443 0.51641 0.24505 0.51684 0.24539 0.51673 0.24379 0.51617 0.25838 0.51612 0.25802 0.47318 0.15087 0.51585 0.25434 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 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 -0.409130 -0.236651 -0.310545 0.495065 -0.387240 -0.458397 -0.388642 0.349928 -0.689994 -0.397655 -0.407307 0.153029 0.340403 -0.397088 -0.396292 -0.235662 -0.235772 -0.241934 0.243009 0.230278 0.211365 0.234245 0.260087 0.205769 0.236361 0.220834 0.239077 0.238535 0.237772 0.239487 0.225449 0.225864 0.375941 0.229812 0.00000 1.46486091e-01 3.02778671e-01 4.19160311e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3723 0.7696 1.0654 1.3660 -95.1580 -101.1184 -106.5673 -1.9779 -5.3179 2.4492 5.7899 -0.1705 -5.6194 -1.9779 -5.3179 2.4492 67.3326 -39.0059 -5.5606 -2.7031 -9.2273 23.8289 12.7646 -0.2187 10.0470 37.3430 -6571.0114 -965.7941 -564.5553 126.8396 -140.0981 151.8840 -66.9582 -6.4069 -21.1873 -1221.6961 -1379.7605 -247.4955 -32.1969 -69.9246 5.9395 0 -768.7592382 5.649E-9 9.535E-6 4.3046761,-0.1267869,-4.1778892,-1.4705537,-3.9536971,1.8209215 C01 [X(C16H16O2)] 0.1464861 0.3027787 0.4191603 @ 0.000005057 -0.000001892 -0.000038275 -0.000005263 0.000005475 0.000001730 0.000021413 -0.000016052 -0.000000198 0.000014886 0.000014736 -0.000000445 0.000002295 -0.000025413 0.000017117 -0.000007131 0.000007797 -0.000002368 -0.000042360 0.000004369 0.000011254 0.000008627 0.000002238 -0.000001569 0.000007678 0.000013523 -0.000000401 -0.000003586 0.000001817 0.000001603 0.000021156 0.000000323 -0.000003812 -0.000010190 -0.000020143 0.000013655 -0.000006837 -0.000006146 -0.000011907 0.000000446 0.000005628 0.000008017 0.000003826 0.000004906 -0.000001553 -0.000002555 0.000006224 0.000005461 -0.000001785 -0.000000262 -0.000007275 0.000000822 0.000001642 -0.000001504 -0.000018506 -0.000014711 -0.000000931 0.000002792 0.000007223 -0.000002060 0.000000101 0.000001738 -0.000007084 0.000001318 -0.000012054 0.000002216 0.000006337 -0.000001055 -0.000003452 0.000003444 -0.000000164 0.000004167 -0.000004119 0.000001703 0.000001121 -0.000006797 -0.000000984 0.000007987 0.000001563 -0.000004137 0.000001342 -0.000000331 -0.000001992 -0.000000111 -0.000003476 -0.000000684 0.000003201 -0.000001615 0.000001613 -0.000000828 0.000001846 -0.000001098 0.000000139 0.000003252 0.000005486 -0.000001198 0.000007239 0.000017673 0.000006621 0.000000451 0.000002672 -0.000000659 224.1699999999999 AuxInfo=1/0/N:9,5,18,16,17,14,15,10,11,6,7,13,8,4,3,12,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:34OO1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;;s5;s6s8;s7s8;s1s2s3;s8;s13;s13;s14;s15;s16s17;s3;s5;s5;s6;s7;s9;s9;s9;s10;s11;s14;s15;s16;s17;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000013737 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:9,5,18,16,17,14,15,10,11,6,7,13,8,4,3,12,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:34OO1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;;s5;s6s8;s7s8;s1s2s3;s8;s13;s13;s14;s15;s16s17;s3;s5;s5;s6;s7;s9;s9;s9;s10;s11;s14;s15;s16;s17;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28084.inp" -scrdir="/scratch/" chk=000013737-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 000013737 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000135 0.000042 0.051765 0.013991 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.823438e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1185.2591226891 212 496 212 64 64 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 34 34 34 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 0 224.1699999999999 AuxInfo=1/0/N:9,5,18,16,17,14,15,10,11,6,7,13,8,4,3,12,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:34OO1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;;s5;s6s8;s7s8;s1s2s3;s8;s13;s13;s14;s15;s16s17;s3;s5;s5;s6;s7;s9;s9;s9;s10;s11;s14;s15;s16;s17;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319898 0.000000 2.421941 2.484228 0.000000 3.311113 3.208352 1.535666 0.000000 3.631324 2.981112 1.559625 2.576324 0.000000 4.035164 4.502960 2.564108 1.415921 3.633565 0.000000 4.099954 3.244802 2.572742 1.418792 3.200433 2.434554 0.000000 5.778251 5.555018 4.407090 2.871612 5.199322 2.465618 2.468051 0.000000 4.858191 4.487238 2.579190 3.117533 1.541330 3.710875 3.834127 5.275143 0.000000 5.224259 5.511392 3.866026 2.458763 4.817482 1.410378 2.814843 1.421212 4.758916 0.000000 5.271490 4.539197 3.868552 2.456590 4.497137 2.810142 1.408423 1.422766 4.853264 2.433181 0.000000 1.402286 1.251621 1.525243 2.495782 2.521854 3.615758 3.062753 5.131636 3.906530 4.789948 4.384537 0.000000 7.178685 6.931059 5.898565 4.363102 6.643715 3.834585 3.836141 1.491491 6.614467 2.537223 2.539230 6.578581 0.000000 8.143125 8.088937 6.739370 5.240511 7.424564 4.426003 4.956395 2.536705 7.130504 3.041094 3.771432 7.606486 1.422791 0.000000 7.797386 7.331409 6.744853 5.238212 7.495930 4.951698 4.423694 2.536029 7.650918 3.767802 3.041252 7.180832 1.422722 2.439672 0.000000 9.467648 9.372974 8.131824 6.620949 8.802206 5.823352 6.236486 3.834632 8.490123 4.426027 4.957486 8.947239 2.466670 1.411141 2.819136 0.000000 9.172049 8.727062 8.136319 6.619084 8.862207 6.232714 5.821554 3.834157 8.931554 4.954137 4.426724 8.588082 2.466627 2.819198 1.411074 2.441508 0.000000 9.935524 9.663297 8.756148 7.220691 9.452411 6.607270 6.608217 4.349082 9.311407 5.227710 5.229809 9.389518 2.857592 2.450563 2.450435 1.414376 1.414283 0.000000 2.409685 3.303926 1.104397 2.157557 2.187649 2.614817 3.459054 4.869618 2.802195 4.023198 4.613540 2.133604 6.334029 7.018096 7.302623 8.422502 8.661268 9.164132 0.000000 4.090571 2.764167 2.182524 2.811132 1.105441 4.063984 2.907858 5.130915 2.189007 5.055190 4.180320 2.764821 6.512118 7.410468 7.206298 8.735168 8.562052 9.254971 3.091649 0.000000 3.616383 3.081171 2.181842 3.514136 1.107657 4.539516 4.179226 6.251680 2.180933 5.807422 5.527811 2.693547 7.712421 8.501590 8.541271 9.886665 9.920546 10.535523 2.531453 1.772977 0.000000 4.009097 4.946482 2.762251 2.176652 3.852747 1.096582 3.430845 3.453024 3.788948 2.172018 3.906634 3.870921 4.707949 5.091287 5.890297 6.462991 7.110187 7.363000 2.350107 4.530840 4.595675 0.000000 4.127519 2.664936 2.777133 2.180131 3.091801 3.430774 1.096146 3.455419 3.999573 3.910929 2.171301 2.900531 4.709392 5.897439 5.085803 7.115957 6.458421 7.363625 3.830285 2.479610 3.938965 4.341018 0.000000 4.891021 5.019284 2.847406 3.508819 2.199244 3.789471 4.512976 5.702829 1.106524 4.926178 5.499699 4.218665 7.038386 7.424050 8.179927 8.796907 9.443698 9.725365 2.620241 3.114136 2.544994 3.543899 4.822181 0.000000 5.259974 4.837511 2.849912 2.797774 2.198445 3.194880 3.361007 4.431123 1.104554 3.998615 4.130295 4.271022 5.682153 6.126768 6.760340 7.461898 7.990185 8.304800 3.168556 2.558018 3.107950 3.453001 3.720799 1.787087 0.000000 5.726891 5.100914 3.537631 4.117421 2.189492 4.770517 4.630583 6.127202 1.104922 5.731637 5.613709 4.706033 7.399928 7.887645 8.393674 9.202146 9.639155 10.009545 3.814382 2.528230 2.518435 4.876522 4.627132 1.786022 1.787126 0.000000 5.950094 6.498506 4.732212 3.443922 5.704606 2.168775 3.910175 2.181042 5.487420 1.095777 3.431070 5.687282 2.752563 2.774391 4.056523 4.065012 5.029207 5.040431 4.690947 6.043847 6.656459 2.488073 5.006181 5.488928 4.714214 6.459096 0.000000 6.047537 4.995996 4.736972 3.442157 5.202894 3.905665 2.165611 2.181543 5.606394 3.430387 1.095826 5.085624 2.753685 4.059993 2.773026 5.032433 4.064549 5.041961 5.579456 4.684740 6.206446 5.002224 2.486048 6.364910 4.880142 6.238961 4.344166 0.000000 7.997722 8.106844 6.462729 5.050344 7.096780 4.064686 5.029215 2.750690 6.624221 2.773817 4.057203 7.494383 2.182404 1.096082 3.436135 2.170930 3.914900 3.438852 6.610959 7.215758 8.153676 4.560738 6.035075 6.796599 5.618362 7.382744 2.294918 4.555993 0.000000 7.341573 6.701537 6.473232 5.046213 7.242362 5.021949 4.059208 2.749674 7.606338 4.052732 2.772066 6.699144 2.182313 3.436052 1.095943 3.914679 2.170597 3.438481 7.133349 6.857350 8.238401 6.023263 4.548920 8.209702 6.811371 8.341806 4.551303 2.290384 4.347582 0.000000 10.250653 10.262445 8.851331 7.377642 9.482569 6.464863 7.115357 4.708946 9.027534 5.092720 5.897019 9.764190 3.454734 2.173598 3.914982 1.095890 3.436834 2.179874 9.054524 9.483686 10.561057 6.982101 8.029847 9.252376 7.982389 9.712556 4.561980 6.035165 2.492801 5.010562 0.000000 9.756565 9.192552 8.858511 7.374459 9.584226 7.109959 6.461031 4.708099 9.760198 5.892917 5.092367 9.170745 3.454569 3.915020 2.173394 3.436900 1.095870 2.179890 9.445487 9.202520 10.619771 8.021094 6.973686 10.327594 8.850360 10.445311 6.030943 4.560117 5.010763 2.492218 4.346168 0.000000 0.996642 2.391318 3.287823 4.096974 4.377532 4.883596 4.664178 6.399331 5.713596 5.976497 5.795827 1.968525 7.745803 8.795576 8.219347 10.076670 9.577792 10.435527 3.393539 4.681605 4.267451 4.931059 4.539902 5.812092 6.132269 6.519167 6.717977 6.458649 8.740228 7.657060 10.908140 10.071854 0.000000 11.006138 10.728172 9.851744 8.316289 10.536236 7.686828 7.687653 5.444681 10.368256 6.298401 6.300497 10.473930 3.953191 3.444219 3.444108 2.183061 2.183002 1.095599 10.253237 10.323095 11.622366 8.416203 8.416645 10.778845 9.346917 11.042670 6.047550 6.049111 4.343347 4.342964 2.515720 2.515836 11.488288 0.000000 C16H16O2 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 0 224.1699999999999 AuxInfo=1/0/N:9,5,18,16,17,14,15,10,11,6,7,13,8,4,3,12,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:34OO1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;;s5;s6s8;s7s8;s1s2s3;s8;s13;s13;s14;s15;s16s17;s3;s5;s5;s6;s7;s9;s9;s9;s10;s11;s14;s15;s16;s17;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0072460 0.1748411 0.1650156 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 8615 LenP2D= 28075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.34D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 205 205 205 205 205 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -768.422296834754 -768.436320187944 -0.014023353190 -768.627370119138 -0.191049931194 -767.924642310692 0.702727808447 -768.694550308383 -0.769907997691 -768.757476531766 -0.062926223384 -768.759004313650 -0.001527781884 -768.759116693402 -0.000112379752 -768.759139931310 -0.000023237908 -768.759143355967 -0.000003424657 -768.759217959616 -0.000074603649 -768.759218010892 -0.000000051275 -768.759218140474 -0.000000129583 -768.759218229048 -0.000000088574 -768.759218253190 -0.000000024142 -768.759218254114 -0.000000000924 -768.759218254184 -0.000000000070 -768.759218254219 -0.000000000035 -768.759218254 18 7.648200085130e+02 -4.160231588051e+03 1.441393238595e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736112. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 5.58D+02 1.74D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 8.60D+01 2.66D+00. 102 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 2.81D-01 5.49D-02. 102 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 9.74D-05 8.84D-04. 70 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 2.94D-08 2.58D-05. 7 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 3.84D-12 1.52D-07. 1 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 1.55D-15 4.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 486 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.015 -0.542 148.027 -1.799 24.927 126.983 458.925 2.333 279.072 -3.925 94.729 261.396 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2262.400S 2017-04-20T19:02:14.000+02:00 -18.81367 -18.76927 -10.03892 -9.92873 -9.92250 -9.91968 -9.91936 -9.90971 -9.90869 -9.90855 -9.90851 -9.90797 -9.90775 -9.90711 -9.90681 -9.90613 -9.90345 -9.88525 -1.01882 -0.93847 -0.79360 -0.77573 -0.74274 -0.69997 -0.68130 -0.67365 -0.66492 -0.64067 -0.57393 -0.56547 -0.56084 -0.53627 -0.52825 -0.50916 -0.47693 -0.45429 -0.44529 -0.42644 -0.41596 -0.41283 -0.39978 -0.39581 -0.39369 -0.38775 -0.37914 -0.37136 -0.36608 -0.35615 -0.34402 -0.33673 -0.32633 -0.32116 -0.31431 -0.30924 -0.30558 -0.29900 -0.29225 -0.29008 -0.27819 -0.25000 -0.23437 -0.22997 -0.22789 -0.20230 -0.06856 -0.05092 -0.04326 -0.03720 -0.00930 0.03673 0.08064 0.08771 0.09035 0.09973 0.10410 0.10741 0.11592 0.12654 0.12982 0.13187 0.13956 0.14042 0.14353 0.16203 0.16563 0.17106 0.17650 0.18023 0.18833 0.19166 0.20570 0.20892 0.21478 0.21603 0.21885 0.22787 0.23833 0.24620 0.25201 0.26564 0.27027 0.27673 0.27956 0.29103 0.30034 0.30445 0.30795 0.31847 0.32233 0.33537 0.33719 0.34051 0.34757 0.36139 0.36279 0.37037 0.37270 0.37692 0.37804 0.38898 0.39116 0.39533 0.40632 0.41521 0.41809 0.42363 0.42620 0.44293 0.44954 0.45339 0.46213 0.46668 0.47479 0.48061 0.48996 0.49735 0.50278 0.51190 0.54321 0.55071 0.55650 0.58109 0.58490 0.60851 0.61787 0.62495 0.62765 0.63805 0.64293 0.66087 0.68224 0.69304 0.70652 0.72926 0.76198 0.76457 0.79270 0.81164 0.82274 0.82812 0.86171 0.89635 0.90034 0.91385 0.92423 0.93044 0.96100 0.96621 0.98878 0.99649 1.00200 1.02033 1.03845 1.05451 1.06298 1.08896 1.09767 1.11438 1.13232 1.13782 1.15043 1.17038 1.20699 1.21808 1.23754 1.25899 1.31345 1.31819 1.36431 1.41278 1.48238 1.49390 1.61060 1.71243 22.27631 22.41492 22.46091 22.53904 22.55339 22.55793 22.57964 22.60947 22.63281 22.65396 22.67509 22.67770 22.71268 22.73548 22.77199 22.79795 41.44969 41.54050 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 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 -0.409113 -0.236627 -0.310522 0.495237 -0.387164 -0.458444 -0.388626 0.349817 -0.690007 -0.397847 -0.407022 0.152899 0.340464 -0.397365 -0.396130 -0.235634 -0.235765 -0.241934 0.242989 0.230253 0.211345 0.234278 0.260039 0.205769 0.236333 0.220831 0.239090 0.238482 0.237838 0.239471 0.225438 0.225864 0.375946 0.229816 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 O O C C C C C C C C C C C C C C C C -0.033167 -0.236627 -0.067533 0.495237 0.054435 -0.224166 -0.128586 0.349817 -0.027073 -0.158757 -0.168540 0.152899 0.340464 -0.159527 -0.156659 -0.010196 -0.009902 -0.012118 0.00000 1.44044471e-01 3.66600828e-01 3.65532479e-01 2.80014535e+02 -5.41708189e-01 1.48027257e+02 -1.79936057e+00 2.49270125e+01 1.26982536e+02 -9.2688 -2.6575 0.0004 0.0007 0.0011 9.4223 28.4000 33.5149 43.3587 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7281 33.4811 43.3513 70.1528 80.7617 82.5278 120.1072 139.4217 161.5512 215.2765 248.4440 271.9312 308.1008 333.2149 358.0151 404.2655 408.7807 413.1198 449.1535 502.3589 546.2103 578.0408 604.1421 614.6097 627.4081 638.5654 685.1188 702.0265 722.9341 744.9509 762.4563 773.9689 835.8847 840.4669 849.0800 850.2547 884.2307 918.5939 929.3431 961.6881 973.6474 974.7466 988.5031 993.8224 996.2362 1017.0292 1033.0161 1040.6018 1052.6894 1083.5752 1084.9160 1105.9079 1131.8047 1173.4855 1191.0921 1192.8649 1209.3337 1227.0767 1238.2056 1290.1632 1296.4171 1306.6877 1316.9707 1326.1555 1346.6983 1372.1767 1377.0668 1393.4239 1413.4255 1439.2321 1467.8093 1476.2556 1476.9439 1483.4495 1514.7083 1567.9218 1588.8933 1612.8715 1619.2176 1654.8025 2979.5867 2992.7773 3032.8434 3052.1289 3076.5915 3085.3177 3120.7536 3122.6823 3126.5592 3128.4764 3139.9409 3144.6825 3148.9745 3151.7814 3164.9487 3499.8540 4.2840 5.3013 6.2506 3.7091 2.7307 5.2575 4.1626 2.7426 3.4497 2.1676 1.8302 5.4748 4.1119 4.3475 4.5424 2.8467 2.8595 4.3092 3.9313 3.4697 2.9484 2.5764 3.0189 5.8631 2.0592 6.0013 3.2104 1.7437 2.8833 3.2092 2.2902 2.1405 1.8245 1.6184 1.3140 1.2643 2.4691 1.5166 2.8076 1.4517 1.4200 1.4223 4.9021 1.3167 6.5746 2.8229 1.8596 1.9260 2.2447 1.9746 1.6332 1.9752 1.5590 1.0526 1.1391 1.6691 1.3533 1.4490 1.3353 2.9561 1.3390 1.5341 1.5331 1.3427 1.7378 3.2663 4.3970 1.2159 3.3130 2.3819 1.0791 2.0967 1.0478 1.0616 2.8082 5.9218 6.4978 6.0432 6.2842 8.2544 1.0363 1.0620 1.0876 1.0967 1.0992 1.1005 1.0868 1.0851 1.0874 1.0873 1.0921 1.0957 1.0961 1.0966 1.1016 1.0638 0.0018 0.0035 0.0069 0.0108 0.0105 0.0211 0.0354 0.0314 0.0530 0.0592 0.0666 0.2385 0.2300 0.2844 0.3430 0.2741 0.2815 0.4333 0.4673 0.5159 0.5183 0.5072 0.6492 1.3049 0.4776 1.4418 0.8879 0.5063 0.8879 1.0493 0.7844 0.7555 0.7511 0.6736 0.5581 0.5385 1.1374 0.7540 1.4287 0.7910 0.7931 0.7962 2.8222 0.7662 3.8445 1.7203 1.1692 1.2288 1.4656 1.3660 1.1326 1.4233 1.1766 0.8540 0.9521 1.3993 1.1661 1.2854 1.2062 2.8990 1.3259 1.5433 1.5666 1.3913 1.8569 3.6235 4.9127 1.3909 3.8996 2.9070 1.3697 2.6922 1.3467 1.3764 3.7961 8.5773 9.6650 9.2623 9.7076 13.3177 5.4204 5.6043 5.8939 6.0190 6.1301 6.1723 6.2364 6.2340 6.2630 6.2702 6.3442 6.3842 6.4041 6.4183 6.5015 7.6771 0.2466 0.9548 1.8962 0.0164 0.2619 0.2833 0.3245 0.2465 1.3695 0.3007 0.3518 0.6313 0.6281 2.7055 7.3269 0.2473 0.0573 0.3176 8.4017 11.0878 15.1621 32.1927 55.6354 4.3536 54.7776 3.6872 49.5218 47.3911 25.5795 30.9571 16.8490 49.8859 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