Gaussian 09 GINC-KIMIK2120 CBGUSER 000117339 EM64L-G09RevD.01 21-Aug-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 148.1171 0 1 AuxInfo=1/0/N:12,10,8,11,6,7,4,5,9,3,2,1/E:(5,6)(7,8)/CRV:1.3,9.3/rA:32OCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s3s4;s3s5;s2;s3;s9;s1;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7719.inp" -scrdir="/scratch/" chk=000117339.chk nprocshared=8 mem=21GB #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 000117339 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 2 11 4 5 8 6 7 9 13 6 14 15 7 16 17 18 19 20 21 22 23 24 10 12 25 26 27 28 29 30 31 32 1.4307 1.4178 1.5354 1.5361 1.5296 1.5343 1.5343 1.4994 1.099 1.5309 1.0972 1.0974 1.5306 1.0996 1.0937 1.0975 1.0972 1.0968 1.0977 1.0952 1.0959 1.0964 1.4999 1.3413 1.0949 1.095 1.0952 1.0922 1.0912 1.0963 1.0853 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 4 4 5 6 6 6 7 7 9 2 2 2 6 6 14 2 2 2 7 7 16 3 3 3 4 4 18 3 3 3 5 5 20 2 2 2 22 22 23 3 3 10 9 9 9 25 25 26 1 1 1 28 28 29 9 9 31 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 11 4 5 8 5 8 8 7 9 13 9 13 13 6 14 15 14 15 15 7 16 17 16 17 17 4 18 19 18 19 19 5 20 21 20 21 21 22 23 24 23 24 24 10 12 12 25 26 27 26 27 27 28 29 30 29 30 30 31 32 32 111.1831 107.9894 109.0606 107.7502 110.7765 110.4399 110.723 110.7624 110.7972 107.6055 110.8436 107.6565 109.0522 112.3516 109.9817 110.092 108.2477 108.7734 107.2412 112.2879 108.26 113.897 107.6663 109.5855 104.6753 111.7133 109.9438 111.2336 108.8747 108.4889 106.4151 111.6673 111.3825 109.6908 108.7279 108.7824 106.42 113.0453 111.457 110.6692 107.8597 105.6131 107.895 116.163 121.9169 121.9201 110.3196 110.3173 112.1124 108.6125 107.6773 107.68 112.9392 114.7761 106.051 111.8382 104.9726 105.2643 121.0088 122.2838 116.7074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 2 2 2 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 5 5 5 7 7 7 9 9 9 13 13 13 6 6 6 9 9 9 13 13 13 6 6 7 7 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 12 12 12 3 3 10 10 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 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 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 2 2 2 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 4 5 8 28 29 30 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 22 23 24 22 23 24 22 23 24 4 18 19 4 18 19 4 18 19 5 20 21 5 20 21 5 20 21 10 12 10 12 10 12 3 18 19 3 18 19 3 18 19 3 20 21 3 20 21 3 20 21 25 26 27 25 26 27 31 32 31 32 -179.9991 -59.5493 60.6951 72.0848 -57.7236 -173.4784 66.0399 -54.6079 -172.5658 -53.3289 -173.9767 68.0654 -176.3732 62.979 -54.9789 -65.2831 175.9919 60.0169 53.4394 -65.2856 178.7394 176.3197 57.5947 -58.3803 -78.0844 43.6047 163.6805 164.1816 -74.1293 45.9465 41.1062 162.7952 -77.1289 -54.8702 -175.8621 66.5243 -178.3088 60.6993 -56.9143 62.5567 -58.4353 -176.0489 54.9902 -66.7844 175.664 178.402 56.6274 -60.9242 -62.4054 175.8199 58.2683 -118.2696 61.7172 118.3386 -61.6746 -0.0106 179.9762 54.7237 176.3351 -68.2465 176.366 -62.0226 53.3958 -67.4219 54.1896 169.608 -54.9413 68.3527 -176.1439 64.1324 -172.5736 -57.0702 177.4313 -59.2747 56.2287 -60.0055 59.9966 179.9965 120.0077 -119.9902 0.0096 -179.9927 0.0141 -0.0066 -179.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 192 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6065 LenP2D= 20828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.37D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00181 0.00307 0.00495 0.00538 0.00571 0.01094 0.01345 0.01779 0.01833 0.02145 0.02837 0.03169 0.03822 0.03866 0.04078 0.04486 0.04800 0.04914 0.05039 0.05389 0.05458 0.05520 0.05613 0.06085 0.06343 0.07060 0.07109 0.07267 0.08016 0.08138 0.08310 0.08369 0.08642 0.08751 0.09181 0.10197 0.10669 0.12223 0.12460 0.14400 0.15402 0.15874 0.15997 0.16008 0.16014 0.16045 0.16103 0.16118 0.16206 0.16245 0.16361 0.16443 0.18079 0.19997 0.24034 0.25551 0.26945 0.27671 0.28023 0.28873 0.29327 0.29386 0.29946 0.31224 0.33067 0.33498 0.33848 0.33909 0.33951 0.33997 0.34031 0.34038 0.34041 0.34131 0.34146 0.34148 0.34261 0.34363 0.34377 0.34433 0.34557 0.34595 0.34813 0.35287 0.35519 0.36389 0.41180 0.42849 0.57705 RFO step: Lambda=-2.65954420D-08. 1 2 3 0.00157284 0.00000153 0.00000000 0.00000104 0.00000005 0.00000005 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 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 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 2.82730 2.75940 2.92547 2.93319 2.91518 2.94973 2.92522 2.89351 2.10850 2.91923 2.09052 2.09564 2.91912 2.09651 2.09373 2.09118 2.08888 2.09304 2.09231 2.08936 2.08805 2.08907 2.87583 2.57103 2.09421 2.09234 2.08519 2.09746 2.09632 2.08330 2.07244 2.06874 2.03862 1.79455 1.93725 1.92666 1.91861 1.93552 1.94596 1.90060 1.94607 1.86352 2.00378 1.87514 1.86801 1.96631 1.89016 1.89000 1.92037 1.91707 1.87750 1.96466 1.88249 1.92030 1.91398 1.92499 1.85362 1.94741 1.92875 1.89600 1.90744 1.90467 1.87809 1.94205 1.90463 1.92211 1.89949 1.91966 1.87444 1.95510 1.92377 1.92569 1.89278 1.87513 1.88943 2.01611 2.15709 2.10998 1.93277 1.94692 1.94870 1.86191 1.88742 1.88269 1.96451 1.96319 1.83719 1.89976 1.89806 1.89846 2.11581 2.13650 2.03087 -3.12776 -1.07699 1.08984 1.07618 -1.07760 3.14099 1.14172 -0.98647 -3.01755 -0.92220 -3.05039 1.20172 -3.08211 1.07289 -0.95819 -1.04040 3.12895 1.11423 0.93315 -1.18068 3.08778 3.08697 0.97314 -1.04159 -1.20419 0.90501 2.99084 3.10180 -1.07218 1.01365 0.95763 3.06683 -1.13053 -0.99157 -3.11767 1.10889 3.06286 0.93676 -1.11986 1.02812 -1.09798 3.12858 1.00039 -1.09593 3.13376 -3.08710 1.09977 -0.95372 -1.01181 -3.10813 1.12157 -1.25822 1.88331 2.85305 -0.28861 0.77378 -2.36788 0.97581 3.11417 -1.11956 3.08683 -1.05800 0.99146 -1.13269 1.00567 3.05513 -0.99842 1.10094 -3.13321 1.09732 -3.08651 -1.03748 3.13275 -1.05108 0.99796 -1.03409 1.03681 -3.13837 2.10757 -2.10472 0.00329 -3.13044 0.01326 0.01108 -3.12841 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 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 -0.00001 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 -0.00001 0.00002 -0.00003 -0.00005 -0.00007 -0.00002 -0.00010 0.00008 0.00001 0.00006 0.00002 -0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00006 0.00002 -0.00005 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00003 0.00003 0.00012 -0.00012 -0.00005 -0.00001 0.00003 0.00003 0.00029 -0.00001 -0.00012 0.00000 -0.00021 0.00007 0.00004 0.00000 -0.00004 -0.00007 -0.00001 0.00005 0.00000 0.00006 -0.00001 -0.00006 -0.00005 0.00004 0.00003 0.00009 -0.00010 -0.00003 -0.00003 0.00012 -0.00015 0.00002 0.00009 -0.00008 0.00000 -0.00003 -0.00004 0.00005 0.00000 -0.00005 0.00008 0.00014 -0.00003 -0.00011 0.00001 0.00013 -0.00017 0.00003 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00002 -0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00079 0.00081 0.00084 -0.00004 -0.00008 -0.00007 0.00008 0.00005 0.00004 -0.00005 -0.00008 -0.00009 -0.00005 -0.00008 -0.00009 -0.00012 -0.00014 -0.00011 -0.00004 -0.00006 -0.00004 -0.00007 -0.00009 -0.00006 0.00044 0.00038 0.00049 0.00047 0.00042 0.00053 0.00053 0.00047 0.00058 0.00025 0.00032 0.00029 0.00016 0.00024 0.00021 0.00026 0.00034 0.00031 -0.00028 -0.00037 -0.00029 0.00004 -0.00004 0.00003 -0.00029 -0.00038 -0.00030 0.00186 0.00238 0.00167 0.00219 0.00189 0.00240 0.00000 -0.00001 -0.00012 0.00007 0.00007 -0.00004 -0.00001 -0.00001 -0.00012 0.00017 0.00012 0.00012 0.00019 0.00014 0.00014 0.00010 0.00004 0.00005 0.00033 0.00046 0.00045 -0.00016 -0.00004 -0.00005 -0.00044 -0.00036 0.00010 0.00019 0.00002 -0.00007 0.00005 0.00001 0.00003 -0.00008 -0.00003 0.00001 0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00001 0.00002 0.00004 0.00000 0.00003 0.00002 0.00001 0.00001 0.00001 0.00002 0.00005 0.00000 0.00000 -0.00004 -0.00001 0.00001 0.00004 0.00004 0.00009 -0.00009 0.00001 -0.00007 0.00001 0.00003 -0.00005 0.00001 0.00003 -0.00003 0.00002 -0.00005 -0.00005 0.00006 0.00000 0.00002 0.00003 -0.00003 0.00007 0.00000 -0.00003 -0.00004 -0.00002 0.00000 -0.00008 0.00009 0.00001 0.00000 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00006 0.00004 0.00001 -0.00008 0.00000 -0.00003 -0.00001 0.00004 0.00006 -0.00009 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00042 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-0.00013 -0.00010 -0.00001 0.00003 0.00007 0.00033 0.00008 -0.00021 0.00001 -0.00028 0.00009 0.00007 -0.00005 -0.00003 -0.00004 -0.00004 0.00007 -0.00006 0.00001 0.00005 -0.00006 -0.00003 0.00007 0.00000 0.00016 -0.00010 -0.00006 -0.00007 0.00010 -0.00014 -0.00006 0.00018 -0.00008 0.00001 -0.00002 -0.00008 0.00006 0.00001 -0.00005 0.00008 0.00014 -0.00006 -0.00007 0.00007 0.00016 -0.00016 -0.00005 -0.00001 -0.00001 -0.00001 0.00006 0.00008 -0.00007 -0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00121 0.00120 0.00124 0.00045 0.00051 0.00047 0.00012 0.00005 0.00009 -0.00002 -0.00009 -0.00005 0.00001 -0.00005 -0.00002 -0.00013 -0.00021 -0.00015 -0.00002 -0.00010 -0.00004 -0.00008 -0.00016 -0.00010 0.00018 0.00012 0.00021 0.00016 0.00010 0.00019 0.00027 0.00021 0.00030 0.00028 0.00037 0.00036 0.00026 0.00035 0.00034 0.00037 0.00046 0.00045 -0.00030 -0.00049 -0.00038 0.00004 -0.00015 -0.00004 -0.00044 -0.00063 -0.00051 0.00245 0.00272 0.00225 0.00252 0.00256 0.00283 -0.00005 -0.00008 -0.00025 0.00007 0.00005 -0.00013 -0.00002 -0.00005 -0.00022 0.00015 0.00015 0.00021 0.00016 0.00016 0.00023 0.00012 0.00012 0.00019 0.00101 0.00110 0.00109 0.00075 0.00084 0.00083 -0.00034 -0.00050 -0.00005 -0.00022 2.82733 2.75931 2.92548 2.93313 2.91519 2.94954 2.92528 2.89353 2.10860 2.91923 2.09051 2.09568 2.91908 2.09651 2.09374 2.09118 2.08893 2.09309 2.09231 2.08937 2.08803 2.08908 2.87577 2.57109 2.09424 2.09233 2.08518 2.09748 2.09636 2.08331 2.07245 2.06873 2.03867 1.79463 1.93737 1.92654 1.91852 1.93551 1.94599 1.90067 1.94640 1.86360 2.00357 1.87515 1.86773 1.96639 1.89023 1.88995 1.92034 1.91703 1.87746 1.96474 1.88243 1.92031 1.91404 1.92493 1.85359 1.94748 1.92874 1.89616 1.90734 1.90461 1.87802 1.94215 1.90448 1.92205 1.89967 1.91958 1.87444 1.95508 1.92370 1.92575 1.89279 1.87508 1.88951 2.01625 2.15703 2.10991 1.93283 1.94708 1.94854 1.86186 1.88741 1.88268 1.96450 1.96325 1.83726 1.89968 1.89805 1.89842 2.11582 2.13648 2.03088 -3.12655 -1.07579 1.09108 1.07662 -1.07709 3.14146 1.14184 -0.98641 -3.01746 -0.92222 -3.05047 1.20166 -3.08210 1.07283 -0.95821 -1.04054 3.12874 1.11407 0.93313 -1.18078 3.08774 3.08688 0.97298 -1.04169 -1.20401 0.90513 2.99105 3.10196 -1.07208 1.01384 0.95789 3.06704 -1.13023 -0.99129 -3.11730 1.10925 3.06312 0.93711 -1.11953 1.02850 -1.09752 3.12903 1.00008 -1.09643 3.13338 -3.08706 1.09961 -0.95376 -1.01225 -3.10876 1.12105 -1.25577 1.88603 2.85530 -0.28608 0.77634 -2.36505 0.97576 3.11409 -1.11982 3.08690 -1.05796 0.99133 -1.13271 1.00562 3.05491 -0.99827 1.10109 -3.13300 1.09748 -3.08635 -1.03725 3.13288 -1.05095 0.99815 -1.03308 1.03791 -3.13728 2.10831 -2.10389 0.00411 -3.13078 0.01275 0.01103 -3.12862 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.008316 0.001573 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.051626e-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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 2 11 4 5 8 6 7 9 13 6 14 15 7 16 17 18 19 20 21 22 23 24 10 12 25 26 27 28 29 30 31 32 1.4961 1.4602 1.5481 1.5522 1.5426 1.5609 1.548 1.5312 1.1158 1.5448 1.1063 1.109 1.5447 1.1094 1.108 1.1066 1.1054 1.1076 1.1072 1.1056 1.1049 1.1055 1.5218 1.3605 1.1082 1.1072 1.1034 1.1099 1.1093 1.1024 1.0967 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 4 4 5 6 6 6 7 7 9 2 2 2 6 6 14 2 2 2 7 7 16 3 3 3 4 4 18 3 3 3 5 5 20 2 2 2 22 22 23 3 3 10 9 9 9 25 25 26 1 1 1 28 28 29 9 9 31 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 11 4 5 8 5 8 8 7 9 13 9 13 13 6 14 15 14 15 15 7 16 17 16 17 17 4 18 19 18 19 19 5 20 21 20 21 21 22 23 24 23 24 24 10 12 12 25 26 27 26 27 27 28 29 30 29 30 30 31 32 32 116.8044 102.8201 110.9964 110.3896 109.9284 110.897 111.495 108.8965 111.5016 106.7717 114.8081 107.4374 107.0293 112.6612 108.298 108.2888 110.0289 109.84 107.5727 112.567 107.8586 110.0248 109.6631 110.2939 106.2049 111.5786 110.509 108.6328 109.2885 109.1294 107.6068 111.2713 109.1272 110.1288 108.8328 109.9884 107.3973 112.0192 110.2242 110.3337 108.4484 107.4372 108.2563 115.5148 123.5922 120.893 110.7395 111.55 111.6523 106.6797 108.1414 107.87 112.5582 112.4823 105.2631 108.8481 108.7509 108.7739 121.2272 122.4124 116.3603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 2 2 2 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 5 5 5 7 7 7 9 9 9 13 13 13 6 6 6 9 9 9 13 13 13 6 6 7 7 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 12 12 12 3 3 10 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 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 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 2 2 2 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 4 5 8 28 29 30 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 22 23 24 22 23 24 22 23 24 4 18 19 4 18 19 4 18 19 5 20 21 5 20 21 5 20 21 10 12 10 12 10 12 3 18 19 3 18 19 3 18 19 3 20 21 3 20 21 3 20 21 25 26 27 25 26 27 31 32 31 -179.2074 -61.7068 62.4435 61.6605 -61.7419 179.9656 65.4159 -56.5204 -172.8927 -52.838 -174.7743 68.8534 -176.5919 61.4718 -54.9005 -59.6107 179.2759 63.8405 53.4655 -67.6479 176.9167 176.8701 55.7567 -59.6787 -68.995 51.8534 171.3625 177.7202 -61.4314 58.0777 54.868 175.7164 -64.7745 -56.8128 -178.6293 63.5348 175.4889 53.6724 -64.1635 58.907 -62.9095 179.2546 57.3179 -62.7923 179.5513 -176.8778 63.012 -54.6443 -57.9725 -178.0827 64.261 -72.0905 107.9058 163.4679 -16.5359 44.3345 -135.6693 55.9096 178.4286 -64.1462 176.8621 -60.619 56.8063 -64.8984 57.6206 175.0459 -57.2052 63.079 -179.5198 62.8716 -176.8442 -59.4431 179.4936 -60.2222 57.1789 -59.2491 59.4046 -179.8153 120.7546 -120.5917 0.1884 -179.3611 0.7595 0.6349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:12,10,8,11,6,7,4,5,9,3,2,1/E:(5,6)(7,8)/CRV:1.3,9.3/rA:32OCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s3s4;s3s5;s2;s3;s9;s1;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.430665 0.000000 3.569947 2.984204 0.000000 2.400211 1.535383 2.536813 0.000000 2.416949 1.536069 2.535916 2.527866 0.000000 2.973547 2.547289 1.534263 1.530869 2.954153 0.000000 2.984715 2.546658 1.534315 2.954036 1.530566 2.525285 0.000000 2.391832 1.529617 4.377419 2.517434 2.522310 3.891183 3.893618 0.000000 4.663373 4.366765 1.499373 3.860764 3.860553 2.497133 2.497873 5.823136 0.000000 6.034635 5.526490 2.545824 4.882946 4.882393 3.608103 3.609329 6.874338 1.499943 0.000000 1.417843 2.350116 4.549177 3.685696 2.808273 4.268809 3.537231 2.790986 5.582372 6.950814 0.000000 4.749790 4.854581 2.484667 4.485008 4.485607 3.063702 3.064299 6.379667 1.341268 2.485212 5.578377 0.000000 4.253263 3.333502 1.098968 2.768831 2.767351 2.140481 2.141194 4.489741 2.128758 2.538170 5.206373 3.366167 0.000000 2.611957 2.170874 3.470738 1.097233 3.478445 2.144622 3.934392 2.783950 4.635839 5.687229 3.951320 5.089682 3.766951 0.000000 3.352249 2.172438 2.825744 1.097448 2.838517 2.151585 3.388319 2.721545 4.196643 4.929980 4.504418 5.069379 2.610209 1.766953 0.000000 3.353845 2.151061 2.781351 2.789174 1.099590 3.336344 2.138508 2.720546 4.159609 4.891518 3.777601 5.039548 2.558848 3.802380 2.655160 0.000000 2.731585 2.217411 3.478580 3.507197 1.093732 3.969619 2.158980 2.810514 4.651035 5.678261 2.533075 5.130991 3.742773 4.352726 3.845380 1.736293 0.000000 3.961783 3.484008 2.169623 2.152948 3.940585 1.097524 3.477096 4.664662 2.751751 3.528129 5.309086 3.387460 2.460167 2.473791 2.430843 4.137430 4.994947 0.000000 2.702342 2.840602 2.185708 2.147760 3.389086 1.097248 2.839659 4.242343 2.741713 4.068736 3.984792 2.791868 3.067046 2.411354 3.044910 4.037199 4.247817 1.757596 0.000000 2.720185 2.843832 2.187243 3.392367 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13229 0.85943 0.93718 0.91730 1.24824 1.03916 1.16463 0.39548 0.19302 0.38275 1.17443 0.81395 0.74794 0.41917 0.90101 0.78643 0.84085 -0.05169 -0.11559 -0.01962 1.17425 0.81402 0.72379 0.60286 0.88072 0.89318 0.88356 -0.02696 0.11083 0.06959 1.17424 0.81410 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0.51900 0.26464 0.51927 0.25407 -0.7208 0.6143 -1.6904 1.9376 -72.5618 -73.2993 -77.6701 2.9785 1.4131 0.3581 1.9486 1.2111 -3.1597 2.9785 1.4131 0.3581 -1.1429 -2.3534 2.0024 -5.3970 -6.2278 -3.5099 1.5034 0.9082 4.6756 -4.0806 -2345.0846 -558.9285 -403.8277 15.4397 -4.7200 17.1413 -8.1278 -18.8471 5.5694 -487.0499 -486.8186 -157.7367 -1.7680 2.8922 -2.7885 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 0 148.1171 AuxInfo=1/0/N:12,10,8,11,6,7,4,5,9,3,2,1/E:(5,6)(7,8)/CRV:1.3,9.3/rA:32OCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s3s4;s3s5;s2;s3;s9;s1;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.496142 0.000000 3.597436 3.032521 0.000000 2.379687 1.548094 2.568370 0.000000 2.512348 1.552179 2.552909 2.538484 0.000000 2.925214 2.574055 1.560929 1.544790 2.964739 0.000000 3.026234 2.575994 1.547962 2.970560 1.544730 2.529376 0.000000 2.495284 1.542648 4.435490 2.545589 2.558082 3.932657 3.940720 0.000000 4.773879 4.483108 1.531181 3.925699 3.945431 2.555986 2.594165 5.937875 0.000000 5.917446 5.492889 2.582228 4.580308 5.113736 3.221767 3.950268 6.844423 1.521825 0.000000 1.460211 2.518136 4.650763 3.761940 3.058842 4.274032 3.662814 3.048462 5.742759 7.043392 0.000000 5.173438 5.171031 2.549659 4.899643 4.496808 3.544393 2.968266 6.678813 1.360530 2.508610 5.881182 0.000000 4.263967 3.334140 1.115768 2.761768 2.747162 2.164848 2.162466 4.491698 2.142459 2.691812 5.333329 3.311807 0.000000 2.549936 2.166971 3.526856 1.106256 3.487571 2.186499 3.959965 2.777689 4.735222 5.269683 3.949465 5.673405 3.783805 0.000000 3.354077 2.168844 2.852479 1.108968 2.830338 2.186100 3.403526 2.724919 4.229590 4.652133 4.633290 5.364279 2.587956 1.787287 0.000000 3.451581 2.167088 2.818938 2.814434 1.109427 3.374589 2.184112 2.740372 4.231265 5.183871 4.057236 4.965729 2.550203 3.821110 2.653436 0.000000 2.800341 2.194217 3.515911 3.503608 1.107952 3.975789 2.191109 2.805240 4.772868 6.050892 2.777767 5.090297 3.759879 4.330984 3.836730 1.773261 0.000000 3.901033 3.521205 2.207131 2.177224 3.972301 1.106603 3.500914 4.718308 2.766536 2.874106 5.300654 3.904675 2.522431 2.519225 2.498233 4.204726 5.024755 0.000000 2.594262 2.845651 2.181959 2.174265 3.354377 1.105390 2.776509 4.272768 2.820158 3.668527 3.858730 3.442477 3.078350 2.491551 3.092482 4.037588 4.188187 1.785068 0.000000 2.693621 2.834157 2.178647 3.346870 2.171989 2.775218 1.107587 4.266216 2.868149 4.342431 3.141072 2.852571 3.081538 4.145272 4.051374 3.091226 2.514966 3.792023 2.562387 0.000000 4.032875 3.530507 2.191277 3.985736 2.186633 3.501269 1.107200 4.739652 2.820039 4.151380 4.442359 2.949434 2.524959 5.018720 4.248549 2.518490 2.512941 4.361744 3.787484 1.784929 0.000000 2.851218 2.209328 5.072229 3.521599 2.795163 4.770526 4.262954 1.105640 6.545999 7.590471 2.845802 7.132721 5.173454 3.802338 3.744176 3.042528 2.588106 5.655921 5.002733 4.499160 4.917252 0.000000 2.688459 2.186133 5.078371 2.804837 3.516268 4.258749 4.754098 1.104949 6.531103 7.353139 3.295857 7.295842 5.204854 2.580604 3.083398 3.773978 3.796231 4.917871 4.478912 4.943947 5.654860 1.793475 0.000000 3.450900 2.187937 4.577493 2.779589 2.848156 4.206437 4.255615 1.105491 6.106968 6.853881 4.095471 6.989746 4.358708 3.125499 2.494600 2.576744 3.220549 4.852330 4.787386 4.819395 4.938015 1.782438 1.791185 0.000000 6.366940 5.692789 2.853699 4.786199 5.187631 3.666491 4.187543 6.910379 2.176814 1.108207 7.496045 3.240595 2.510477 5.562870 4.604477 5.020806 6.139990 3.315023 4.350676 4.814965 4.247300 7.657659 7.494755 6.747052 0.000000 5.794593 5.418816 2.866976 4.268408 5.353088 2.934467 4.367525 6.714881 2.186259 1.107219 7.052166 3.247901 3.003321 4.763393 4.356284 5.451771 6.366060 2.249201 3.376017 4.700082 4.803273 7.568639 7.070989 6.735288 1.777196 0.000000 6.782260 6.484282 3.534978 5.617015 6.050836 4.188461 4.760251 7.881179 2.184651 1.103433 7.840108 2.631342 3.728540 6.263178 5.744903 6.171795 6.922013 3.824373 4.457099 5.018802 4.835613 8.593550 8.384627 7.931127 1.790859 1.786981 0.000000 2.146543 2.844553 4.503029 4.184272 2.776997 4.507213 3.238836 3.506309 5.512004 6.920413 1.109926 5.496689 5.177562 4.618888 4.965441 3.795772 2.215152 5.597923 4.158854 2.692785 3.793649 3.149693 4.030480 4.420658 7.329969 7.103212 7.666333 0.000000 2.145151 2.843727 5.440242 4.192026 3.509504 5.009151 4.447293 2.768526 6.658686 7.909885 1.109325 6.891616 5.977147 4.272915 4.925054 4.335653 3.092848 5.999364 4.725664 4.099501 5.182832 2.289127 2.896773 3.826680 8.274928 7.883075 8.766704 1.805018 0.000000 2.048202 3.411161 5.229286 4.418530 4.019249 4.729358 4.348300 4.005737 6.131900 7.429616 1.102433 6.122456 6.044639 4.439052 5.399842 5.064040 3.788571 5.689246 4.077314 3.606792 5.135707 3.859933 4.050557 5.082311 8.013617 7.386289 8.136217 1.798325 1.798094 0.000000 6.192894 6.246473 3.550494 5.887548 5.589747 4.455607 4.058245 7.760298 2.144958 2.735361 6.883071 1.096686 4.211408 6.605758 6.328124 6.023508 6.165146 4.636946 4.306358 3.903752 3.944904 8.226925 8.349669 8.059476 3.511987 3.509771 2.388987 6.494340 7.919316 7.036889 0.000000 4.759048 4.917967 2.816516 4.970025 4.150265 3.796361 2.638256 6.406785 2.155495 3.524037 5.224369 1.094730 3.690162 5.752571 5.549297 4.778902 4.535436 4.408518 3.534466 2.238036 2.550330 6.710139 7.060289 6.832591 4.182720 4.197228 3.725722 4.714936 6.253566 5.429881 1.862069 0.000000 1.7511380 0.5265225 0.4802626 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= 158 158 158 158 158 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6044 LenP2D= 20684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.49D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -505.327089672162 -505.430502885966 -0.103413213804 -505.645743852100 -0.215240966135 -505.649178214012 -0.003434361911 -505.652668540492 -0.003490326480 -505.652797046379 -0.000128505887 -505.652804835858 -0.000007789479 -505.652807994253 -0.000003158395 -505.652541873331 0.000266120923 -505.652542262161 -0.000000388831 -505.652542248444 0.000000013718 -505.652542277900 -0.000000029456 -505.652542278741 -0.000000000841 -505.652542278885 -0.000000000144 -505.652542278905 -0.000000000020 -505.652542278894 0.000000000011 -505.652542279 16 5.037724759011e+02 -2.727317218517e+03 9.422500594872e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137854. IVT= 97654 IEndB= 97654 NGot= 2818572288 MDV= 2735520995 LenX= 2735520995 LenY= 2735494954 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.83597373e-01 2.41668195e-01 -6.65065106e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 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 0.007257263 -0.008814916 0.026037052 -0.005261569 0.020353265 -0.018223165 -0.004969911 -0.004065358 0.003808637 0.003722926 -0.003260355 0.004244025 0.012251258 0.013284167 -0.008995455 -0.005004160 0.002762113 0.004213864 -0.006656293 -0.002382827 -0.005597985 -0.004482532 0.013745147 -0.007686117 0.008759659 0.005182734 -0.004415759 0.004813996 -0.003097540 0.001872236 -0.010050499 -0.034547056 0.016328006 0.004611472 -0.010826878 0.006893559 0.000185757 0.006464716 -0.004911621 -0.006475682 0.001007795 0.003775348 -0.002603992 0.004388326 -0.005365151 -0.000760428 0.007093390 -0.003116248 -0.007191390 -0.004037680 -0.000584662 0.004863843 0.003973553 0.003036007 0.001469545 -0.005895572 0.000470205 0.002393261 -0.003661020 0.006142348 0.004217654 -0.002118444 -0.005185014 -0.002605114 -0.003574777 -0.004306310 -0.001553153 0.000385621 0.006121016 0.001082834 0.006257216 -0.001003406 -0.000198419 0.003277575 -0.008332262 0.000371047 0.008847140 -0.000099075 0.005282024 -0.002659356 0.001476717 0.002210592 -0.001799067 -0.011363745 -0.005748106 0.005489135 -0.007003158 -0.000413808 -0.003939095 0.006262935 0.006305266 -0.003616714 0.002070923 -0.005823343 -0.004215237 0.003436255 0.034547056 0.007660361 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -505.669137092931 -505.669166774817 -0.000029681887 -505.669405018451 -0.000238243634 -505.669404750749 0.000000267702 -505.669405556893 -0.000000806143 -505.669405688426 -0.000000131534 -505.669405715502 -0.000000027076 -505.669405716204 -0.000000000702 -505.669405716259 -0.000000000055 -505.669405716265 -0.000000000006 -505.669405716 10 5.029182341952e+02 -2.699237507974e+03 9.287859260766e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137854. IVT= 97654 IEndB= 97654 NGot= 2818572288 MDV= 2735520995 LenX= 2735520995 LenY= 2735494954 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= 12880 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.747280 -9.948017 -9.927191 -9.901742 -9.895110 -9.888523 -9.883664 -9.882164 -9.882055 -9.881394 -9.880101 -9.872941 -0.913937 -0.753233 -0.716304 -0.671116 -0.663788 -0.614793 -0.608366 -0.596927 -0.543463 -0.525386 -0.480874 -0.459008 -0.425899 -0.413156 -0.403556 -0.395097 -0.384081 -0.372957 -0.366565 -0.360706 -0.352422 -0.350216 -0.341355 -0.328069 -0.320955 -0.314039 -0.302921 -0.299793 -0.288221 -0.275880 -0.260079 -0.256537 -0.237632 -0.203490 -0.193515 -0.006983 0.058730 0.079986 0.089839 0.100490 0.106268 0.111891 0.119005 0.128651 0.135564 0.136849 0.139720 0.150228 0.155778 0.158967 0.164744 0.167972 0.173946 0.177234 0.179759 0.185289 0.190059 0.201593 0.204555 0.212697 0.218195 0.222948 0.229215 0.232467 0.251381 0.253945 0.264752 0.270797 0.279775 0.295012 0.300542 0.303869 0.321628 0.329141 0.332250 0.339718 0.354599 0.357315 0.374133 0.382544 0.386256 0.398527 0.405894 0.422856 0.434137 0.452646 0.462214 0.470742 0.489057 0.498671 0.518263 0.524403 0.545453 0.557910 0.569807 0.592273 0.630397 0.653678 0.698150 0.728672 0.775182 0.805730 0.843971 0.880176 0.897394 0.916644 0.920269 0.945405 0.949765 0.980353 0.995067 1.016267 1.023321 1.047396 1.059249 1.072020 1.084593 1.090383 1.104262 1.110623 1.131157 1.148675 1.172100 1.181965 1.195186 1.205760 1.235750 1.244108 1.261935 1.284532 1.305724 1.326037 1.417327 1.477188 1.502749 1.753721 22.416151 22.499957 22.556856 22.621751 22.629219 22.639680 22.658125 22.681096 22.703477 22.714273 22.732454 41.570971 29.118067 15.961601 15.958752 15.957166 15.958026 15.956623 15.956404 15.956010 15.957132 15.955589 15.957329 15.955593 2.440313 1.382853 1.484099 1.436290 1.399522 1.480312 1.417993 1.514760 1.360943 1.411205 1.422028 1.225555 1.111331 1.097647 1.058337 1.199452 1.064322 1.051257 1.064649 1.090220 1.088955 1.092198 1.203943 1.138437 1.241628 1.192695 1.237449 1.268588 1.278202 1.243172 1.420838 1.430119 1.898181 1.144093 2.219237 1.355141 1.749526 1.138798 1.153193 1.044958 1.167918 1.282106 1.092498 1.255024 1.166350 1.161687 1.089272 1.149120 1.123228 1.123362 1.016770 1.038073 1.070271 1.334284 1.139495 1.304908 1.319840 1.285304 1.204896 1.130096 1.158515 1.444882 1.159012 1.379607 1.440031 1.455251 1.353430 1.195116 1.467979 1.503887 1.423267 1.467364 1.823172 1.979516 1.817054 1.556503 1.786200 1.725803 1.801790 1.685021 2.076065 1.807484 1.898202 1.870305 1.979643 2.152707 1.993433 2.181332 2.060834 2.083405 2.082376 2.204200 2.059585 2.252744 1.963921 2.493706 2.322438 1.978116 2.102238 2.078251 2.331714 2.060454 2.685572 2.848464 2.915466 2.875156 2.877801 3.000331 3.117650 3.057453 2.912222 2.868394 3.047617 2.648309 2.647254 2.863989 2.623868 2.622459 2.787070 2.718050 2.702082 2.709637 2.647127 2.693260 2.739396 2.722626 2.760665 2.730447 2.688551 2.719656 2.685419 2.853576 3.074279 3.023467 2.937360 5.343292 57.412484 57.404514 57.401249 57.402885 57.410165 57.402891 57.392500 57.367542 57.398357 57.389185 57.390635 105.844558 5.029182341952D+02 PT2812S 2017-08-21T15:33:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O 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 -0.269484 0.503103 -0.125852 -0.513716 -0.562463 -0.487919 -0.465256 -0.824189 0.528784 -0.847958 -0.575035 -0.767965 0.199504 0.220769 0.202074 0.207466 0.225262 0.204762 0.245581 0.230455 0.204592 0.216188 0.239949 0.225827 0.225488 0.226514 0.227847 0.209707 0.217737 0.235198 0.216362 0.226665 0.00000 -9.88852 -9.88366 -9.88216 -9.88206 -9.88139 -9.88010 -9.87294 -0.91394 -0.75323 -0.71630 -0.67112 -0.66379 -0.61479 -0.60837 -0.59693 -0.54346 -0.52539 -0.48087 -0.45901 -0.42590 -0.41316 -0.40356 -0.39510 -0.38408 -0.37296 -0.36657 -0.36071 -0.35242 -0.35022 -0.34135 -0.32807 -0.32095 -0.31404 -0.30292 -0.29979 -0.28822 -0.27588 -0.26008 -0.25654 -0.23763 -0.20349 -0.19351 -0.00698 0.05873 0.07999 0.08984 0.10049 0.10627 0.11189 0.11901 0.12865 0.13556 0.13685 0.13972 0.15023 0.15578 0.15897 0.16474 0.16797 0.17395 0.17723 0.17976 0.18529 0.19006 0.20159 0.20456 0.21270 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13240 0.85936 0.94163 0.93110 1.23050 1.04377 1.13153 0.40573 0.23495 0.39677 1.17455 0.81394 0.74688 0.45626 0.88925 0.79070 0.80047 -0.03847 -0.06366 -0.01485 1.17433 0.81405 0.72215 0.61209 0.86283 0.88462 0.87349 -0.01506 0.08254 0.07256 1.17429 0.81411 0.72374 0.64549 0.87183 0.88003 0.91045 0.08464 0.16702 0.20606 1.17428 0.81414 0.71984 0.66113 0.87893 0.90416 0.88055 0.11376 0.20836 0.16625 1.17430 0.81416 0.72214 0.64643 0.86397 0.91530 0.87615 0.10631 0.20162 0.14516 1.17427 0.81417 0.71994 0.65512 0.86106 0.88769 0.91456 0.07173 0.15862 0.18054 1.17423 0.81426 0.72379 0.71644 0.88729 0.90681 0.92275 0.16886 0.21557 0.24449 1.17451 0.81399 0.75979 0.37864 0.87452 0.91750 0.74081 -0.17567 -0.13259 0.15969 1.17422 0.81428 0.72398 0.73732 0.90006 0.90650 0.91702 0.19850 0.23023 0.22986 1.17435 0.81434 0.74535 0.67518 0.87235 0.80822 0.95364 0.15148 0.11994 0.21675 1.17440 0.81419 0.74494 0.63500 0.91966 0.92490 0.78242 0.27433 0.15345 0.31333 0.51313 0.31731 0.51239 0.26955 0.51317 0.29879 0.51213 0.28597 0.51528 0.28000 0.51680 0.28910 0.51054 0.24542 0.51222 0.28333 0.51389 0.28043 0.51151 0.27821 0.50841 0.25964 0.50959 0.27401 0.50849 0.27108 0.50929 0.26492 0.51085 0.26351 0.51425 0.28346 0.51424 0.27970 0.51383 0.25505 0.51355 0.27652 0.51563 0.26021 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 O 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 -0.307748 0.444942 -0.083586 -0.477662 -0.521415 -0.465540 -0.437693 -0.774507 0.488813 -0.831986 -0.531595 -0.736630 0.169559 0.218056 0.188033 0.201905 0.204713 0.194104 0.244035 0.204453 0.205683 0.210281 0.231952 0.216402 0.220434 0.225792 0.225637 0.202290 0.206060 0.231121 0.209929 0.224167 0.00000 -3.75866471e-01 1.78279057e-01 -5.09038227e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9554 0.4531 -1.2938 1.6710 -72.6661 -72.3368 -78.5086 3.8585 2.6564 -0.2658 1.8378 2.1670 -4.0048 3.8585 2.6564 -0.2658 -4.6522 -5.7494 12.2510 -6.0033 -4.9389 7.1523 -1.4174 3.4839 5.9520 -0.2898 -2425.8725 -643.8115 -376.4998 42.2167 11.6222 24.2815 -20.1542 -8.3890 -13.7468 -509.8924 -500.9206 -163.5660 -12.9994 -9.1510 16.2305 0 -505.6694057 5.927E-9 1.847E-5 1.3663239,1.6111476,-2.9774715,2.8686914,1.9749662,-0.1975929 C01 [X(C11H20O1)] -0.3758665 0.1782791 -0.5090382 @ -0.000025502 -0.000030469 0.000004167 -0.000014949 0.000000901 -0.000019476 -0.000031119 0.000012878 0.000078341 0.000015591 -0.000010884 0.000017569 0.000030123 0.000005986 0.000003814 0.000006285 -0.000003075 -0.000060766 -0.000031904 -0.000016007 -0.000021903 -0.000005846 0.000005685 0.000014350 0.000038944 0.000057067 -0.000021947 -0.000030346 -0.000034097 0.000001709 0.000036276 0.000023663 0.000041896 0.000001268 -0.000027564 -0.000008740 0.000015204 0.000009235 -0.000026796 0.000003717 0.000007888 -0.000005774 -0.000002058 0.000007877 -0.000012988 -0.000011649 -0.000002822 0.000002999 -0.000006011 -0.000010399 0.000005004 0.000005154 0.000003301 0.000000308 -0.000000593 0.000003849 0.000013858 0.000011086 -0.000007514 0.000015005 0.000000768 0.000001163 0.000003156 -0.000003512 -0.000004656 0.000002866 0.000006861 -0.000008236 0.000004470 -0.000003466 -0.000008356 -0.000006412 0.000000449 0.000015960 -0.000012708 0.000002283 0.000016796 -0.000010960 -0.000003985 0.000001255 -0.000010834 0.000002974 -0.000007804 -0.000001528 -0.000007028 -0.000007326 -0.000003083 -0.000003427 -0.000000694 0.000011866 0.000005366 0.000001766 -0.000003361 -0.000000954 0.000004635 0.000005900 148.1171 AuxInfo=1/0/N:12,10,8,11,6,7,4,5,9,3,2,1/E:(5,6)(7,8)/CRV:1.3,9.3/rA:32OCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s3s4;s3s5;s2;s3;s9;s1;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000117339 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:12,10,8,11,6,7,4,5,9,3,2,1/E:(5,6)(7,8)/CRV:1.3,9.3/rA:32OCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s3s4;s3s5;s2;s3;s9;s1;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13977.inp" -scrdir="/scratch/" chk=000117339-Freq.chk nprocshared=8 mem=21GB #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 000117339 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000216 0.000069 0.105901 0.027786 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.808854e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 761.8639556370 160 368 160 47 47 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 32 32 32 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 0 148.1171 AuxInfo=1/0/N:12,10,8,11,6,7,4,5,9,3,2,1/E:(5,6)(7,8)/CRV:1.3,9.3/rA:32OCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s3s4;s3s5;s2;s3;s9;s1;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.496142 0.000000 3.597435 3.032522 0.000000 2.379686 1.548095 2.568370 0.000000 2.512348 1.552179 2.552909 2.538485 0.000000 2.925213 2.574055 1.560929 1.544790 2.964739 0.000000 3.026234 2.575995 1.547961 2.970560 1.544730 2.529376 0.000000 2.495284 1.542647 4.435490 2.545589 2.558082 3.932657 3.940720 0.000000 4.773878 4.483108 1.531181 3.925699 3.945431 2.555986 2.594165 5.937874 0.000000 5.917445 5.492889 2.582228 4.580308 5.113735 3.221767 3.950268 6.844423 1.521826 0.000000 1.460211 2.518135 4.650763 3.761940 3.058842 4.274031 3.662814 3.048461 5.742759 7.043391 0.000000 5.173437 5.171031 2.549659 4.899643 4.496808 3.544393 2.968266 6.678812 1.360531 2.508610 5.881181 0.000000 4.263967 3.334140 1.115768 2.761768 2.747162 2.164848 2.162466 4.491698 2.142458 2.691812 5.333328 3.311807 0.000000 2.549936 2.166971 3.526856 1.106256 3.487571 2.186499 3.959965 2.777688 4.735221 5.269683 3.949465 5.673405 3.783805 0.000000 3.354077 2.168844 2.852478 1.108967 2.830338 2.186100 3.403525 2.724919 4.229589 4.652132 4.633290 5.364278 2.587956 1.787286 0.000000 3.451581 2.167088 2.818938 2.814435 1.109427 3.374589 2.184112 2.740372 4.231265 5.183871 4.057236 4.965729 2.550203 3.821111 2.653436 0.000000 2.800341 2.194217 3.515911 3.503608 1.107952 3.975789 2.191109 2.805240 4.772867 6.050892 2.777767 5.090297 3.759880 4.330984 3.836730 1.773260 0.000000 3.901033 3.521206 2.207131 2.177225 3.972302 1.106603 3.500915 4.718308 2.766536 2.874106 5.300654 3.904675 2.522432 2.519225 2.498233 4.204727 5.024755 0.000000 2.594261 2.845651 2.181959 2.174266 3.354377 1.105390 2.776509 4.272768 2.820157 3.668527 3.858730 3.442476 3.078349 2.491551 3.092481 4.037588 4.188187 1.785068 0.000000 2.693621 2.834157 2.178647 3.346870 2.171989 2.775217 1.107587 4.266215 2.868149 4.342431 3.141071 2.852571 3.081538 4.145272 4.051374 3.091227 2.514966 3.792024 2.562386 0.000000 4.032874 3.530507 2.191277 3.985736 2.186632 3.501269 1.107200 4.739651 2.820039 4.151380 4.442358 2.949434 2.524959 5.018720 4.248548 2.518490 2.512941 4.361745 3.787483 1.784929 0.000000 2.851219 2.209328 5.072230 3.521599 2.795163 4.770526 4.262955 1.105641 6.545999 7.590472 2.845802 7.132721 5.173454 3.802338 3.744176 3.042528 2.588106 5.655922 5.002733 4.499160 4.917252 0.000000 2.688459 2.186133 5.078371 2.804837 3.516269 4.258749 4.754098 1.104948 6.531103 7.353139 3.295856 7.295841 5.204854 2.580604 3.083398 3.773979 3.796230 4.917871 4.478912 4.943946 5.654859 1.793475 0.000000 3.450900 2.187937 4.577492 2.779588 2.848155 4.206437 4.255615 1.105491 6.106967 6.853880 4.095470 6.989745 4.358708 3.125498 2.494600 2.576744 3.220548 4.852330 4.787386 4.819394 4.938014 1.782438 1.791185 0.000000 6.366939 5.692789 2.853698 4.786199 5.187630 3.666490 4.187542 6.910378 2.176813 1.108207 7.496044 3.240595 2.510476 5.562870 4.604476 5.020806 6.139990 3.315022 4.350675 4.814964 4.247300 7.657659 7.494755 6.747052 0.000000 5.794593 5.418817 2.866977 4.268408 5.353089 2.934467 4.367526 6.714881 2.186259 1.107219 7.052166 3.247901 3.003321 4.763394 4.356284 5.451772 6.366061 2.249201 3.376017 4.700082 4.803274 7.568640 7.070989 6.735289 1.777195 0.000000 6.782259 6.484283 3.534978 5.617015 6.050836 4.188461 4.760251 7.881179 2.184652 1.103433 7.840107 2.631342 3.728540 6.263178 5.744903 6.171795 6.922013 3.824372 4.457099 5.018803 4.835614 8.593551 8.384628 7.931127 1.790859 1.786980 0.000000 2.146543 2.844553 4.503029 4.184272 2.776997 4.507213 3.238837 3.506308 5.512004 6.920414 1.109926 5.496689 5.177562 4.618888 4.965441 3.795772 2.215152 5.597924 4.158854 2.692785 3.793649 3.149693 4.030479 4.420657 7.329969 7.103212 7.666334 0.000000 2.145152 2.843727 5.440242 4.192026 3.509504 5.009151 4.447293 2.768526 6.658686 7.909885 1.109326 6.891616 5.977147 4.272915 4.925054 4.335653 3.092848 5.999365 4.725664 4.099501 5.182832 2.289127 2.896772 3.826679 8.274928 7.883076 8.766704 1.805017 0.000000 2.048202 3.411160 5.229286 4.418530 4.019248 4.729358 4.348300 4.005737 6.131900 7.429616 1.102433 6.122455 6.044638 4.439052 5.399841 5.064039 3.788570 5.689246 4.077313 3.606791 5.135707 3.859934 4.050557 5.082311 8.013616 7.386288 8.136217 1.798324 1.798095 0.000000 6.192894 6.246474 3.550494 5.887549 5.589748 4.455607 4.058245 7.760298 2.144959 2.735362 6.883071 1.096687 4.211408 6.605758 6.328123 6.023509 6.165147 4.636946 4.306358 3.903753 3.944905 8.226926 8.349669 8.059476 3.511987 3.509771 2.388988 6.494341 7.919316 7.036889 0.000000 4.759048 4.917968 2.816517 4.970026 4.150265 3.796361 2.638257 6.406785 2.155495 3.524037 5.224369 1.094730 3.690162 5.752572 5.549297 4.778902 4.535436 4.408519 3.534465 2.238037 2.550331 6.710140 7.060290 6.832591 4.182720 4.197228 3.725723 4.714937 6.253567 5.429881 1.862069 0.000000 C11H20O 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 0 148.1171 AuxInfo=1/0/N:12,10,8,11,6,7,4,5,9,3,2,1/E:(5,6)(7,8)/CRV:1.3,9.3/rA:32OCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s3s4;s3s5;s2;s3;s9;s1;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7511380 0.5265225 0.4802626 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= 6328 NPrTT= 31188 LenC2= 6044 LenP2D= 20684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.49D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -505.364521882723 -505.459074833539 -0.094552950816 -505.660134305296 -0.201059471757 -505.663083176397 -0.002948871101 -505.668902103025 -0.005818926627 -505.669060419921 -0.000158316897 -505.669067708943 -0.000007289021 -505.669069085126 -0.000001376183 -505.669413755962 -0.000344670836 -505.669414288381 -0.000000532419 -505.669414276148 0.000000012233 -505.669414312429 -0.000000036281 -505.669414314511 -0.000000002081 -505.669414314932 -0.000000000422 -505.669414314950 -0.000000000018 -505.669414314956 -0.000000000006 -505.669414315 16 5.029182171629e+02 -2.699237375336e+03 9.287857882215e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138126. IVT= 97926 IEndB= 97926 NGot= 2818572288 MDV= 2735520723 LenX= 2735520723 LenY= 2735494682 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= 12880 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 2818571804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049449. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.36D-15 1.01D-09 XBig12= 1.53D+02 7.64D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.36D-15 1.01D-09 XBig12= 2.67D+01 1.74D+00. 96 vectors produced by pass 2 Test12= 5.36D-15 1.01D-09 XBig12= 7.59D-02 2.71D-02. 96 vectors produced by pass 3 Test12= 5.36D-15 1.01D-09 XBig12= 1.31D-05 2.44D-04. 38 vectors produced by pass 4 Test12= 5.36D-15 1.01D-09 XBig12= 7.37D-10 2.29D-06. 3 vectors produced by pass 5 Test12= 5.36D-15 1.01D-09 XBig12= 2.24D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 425 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.950 3.815 123.839 -2.669 -2.026 96.737 181.956 7.642 221.817 -3.347 -9.011 165.861 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1140.200S 2017-08-21T15:36:08.000+02:00 -18.74729 -9.94802 -9.92719 -9.90175 -9.89511 -9.88852 -9.88367 -9.88216 -9.88205 -9.88140 -9.88011 -9.87295 -0.91394 -0.75323 -0.71630 -0.67112 -0.66379 -0.61479 -0.60837 -0.59693 -0.54347 -0.52539 -0.48087 -0.45901 -0.42590 -0.41316 -0.40356 -0.39510 -0.38408 -0.37296 -0.36656 -0.36071 -0.35242 -0.35022 -0.34136 -0.32807 -0.32096 -0.31404 -0.30292 -0.29980 -0.28822 -0.27588 -0.26008 -0.25654 -0.23764 -0.20349 -0.19351 -0.00699 0.05872 0.07999 0.08984 0.10049 0.10627 0.11190 0.11900 0.12865 0.13557 0.13685 0.13972 0.15023 0.15578 0.15897 0.16473 0.16797 0.17395 0.17723 0.17976 0.18529 0.19006 0.20159 0.20456 0.21269 0.21819 0.22294 0.22921 0.23247 0.25137 0.25394 0.26475 0.27080 0.27977 0.29501 0.30054 0.30386 0.32163 0.32914 0.33225 0.33971 0.35458 0.35731 0.37413 0.38254 0.38626 0.39853 0.40589 0.42286 0.43413 0.45263 0.46223 0.47074 0.48905 0.49869 0.51825 0.52439 0.54539 0.55790 0.56981 0.59227 0.63040 0.65369 0.69817 0.72868 0.77517 0.80573 0.84398 0.88017 0.89739 0.91666 0.92028 0.94541 0.94977 0.98036 0.99506 1.01627 1.02333 1.04740 1.05925 1.07203 1.08459 1.09038 1.10426 1.11062 1.13116 1.14867 1.17211 1.18196 1.19518 1.20576 1.23576 1.24410 1.26193 1.28453 1.30573 1.32600 1.41732 1.47718 1.50273 1.75373 22.41615 22.49995 22.55685 22.62175 22.62921 22.63968 22.65812 22.68110 22.70347 22.71427 22.73245 41.57097 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 O 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 -0.307677 0.444654 -0.083824 -0.477674 -0.521511 -0.465640 -0.437340 -0.774335 0.488843 -0.831989 -0.531506 -0.736694 0.169650 0.218065 0.188043 0.201912 0.204732 0.194145 0.244076 0.204359 0.205647 0.210292 0.231957 0.216380 0.220438 0.225787 0.225638 0.202285 0.206043 0.231100 0.209952 0.224192 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.307677 0.444654 0.085826 -0.071566 -0.114866 -0.027419 -0.027335 -0.115706 0.488843 -0.160126 0.107922 -0.302549 0.00000 -3.76795077e-01 -1.43093514e-01 5.19276030e-01 1.35949948e+02 3.81511987e+00 1.23839410e+02 -2.66865752e+00 -2.02635511e+00 9.67374416e+01 -19.2263 -6.4046 -0.0007 -0.0006 0.0005 22.2480 36.3865 62.3503 80.4499 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.0562 62.1640 80.4056 153.2266 167.4796 176.1594 188.2703 195.4520 250.9085 259.4906 287.9390 317.1235 334.1210 379.9661 401.7730 429.4851 464.6007 486.6945 504.2404 533.5785 586.4133 668.9471 698.3681 772.7626 779.6826 840.8583 883.5810 893.7633 925.0526 925.6759 942.8933 982.5839 991.0457 997.1447 1019.8725 1025.8391 1041.4543 1060.1783 1085.2189 1112.6017 1128.9091 1137.9157 1140.0001 1157.4399 1186.2214 1224.2993 1260.8261 1267.8811 1277.3317 1287.9111 1314.8711 1328.7937 1331.2913 1355.8544 1369.9742 1376.8353 1394.5093 1424.4694 1431.5504 1446.8937 1451.3709 1455.4543 1463.9447 1465.1276 1468.8020 1476.9558 1477.5793 1481.1205 1484.4007 1663.7930 2912.0405 2936.6648 2964.5721 2971.2422 2976.1247 2981.4043 2984.0922 2996.4578 3012.3258 3024.6238 3037.6944 3043.0229 3044.6527 3062.5495 3071.6998 3081.4513 3083.2626 3089.1417 3096.0580 3196.0533 2.4508 3.1587 2.0663 1.3099 2.3261 1.6061 2.1015 1.3922 1.8872 2.3393 2.1263 2.4994 2.2168 2.4559 2.1475 2.4722 2.6260 2.4928 3.0268 2.3417 2.7197 3.9202 1.1679 1.6477 2.1931 2.1574 2.6076 1.8819 1.4185 1.3378 1.8981 1.7292 1.7814 1.7645 1.9564 2.8442 1.7290 1.7909 1.6412 1.2733 1.9496 1.6729 2.1892 1.7277 1.6536 1.6091 1.7257 1.3386 1.8049 1.3166 1.4710 1.3774 1.5045 1.6837 1.5750 1.2493 1.2187 1.1866 1.1246 1.0805 1.0867 1.0728 1.0520 1.0573 1.0859 1.0693 1.0596 1.0592 1.0571 4.8850 1.0808 1.0336 1.0376 1.0583 1.0459 1.0528 1.0601 1.0614 1.1015 1.0981 1.0963 1.0993 1.1029 1.1021 1.0984 1.0997 1.0982 1.0976 1.0629 1.1128 0.0019 0.0072 0.0079 0.0181 0.0384 0.0294 0.0439 0.0313 0.0700 0.0928 0.1039 0.1481 0.1458 0.2089 0.2042 0.2687 0.3340 0.3479 0.4534 0.3928 0.5510 1.0336 0.3356 0.5797 0.7855 0.8987 1.1994 0.8857 0.7152 0.6754 0.9943 0.9836 1.0309 1.0337 1.1990 1.7635 1.1049 1.1860 1.1388 0.9287 1.4639 1.2763 1.6763 1.3637 1.3709 1.4211 1.6163 1.2678 1.7350 1.2867 1.4984 1.4329 1.5711 1.8236 1.7417 1.3953 1.3963 1.4186 1.3579 1.3327 1.3487 1.3389 1.3284 1.3372 1.3803 1.3743 1.3630 1.3690 1.3724 7.9674 5.3997 5.2520 5.3729 5.5049 5.4583 5.5137 5.5620 5.6148 5.8891 5.9186 5.9603 5.9973 6.0237 6.0904 6.1061 6.1521 6.1508 6.1710 6.0026 6.6971 0.2576 0.8002 4.5575 0.4607 0.4857 0.1511 0.5561 1.7793 5.9032 0.2282 0.3105 2.8728 1.9258 2.8392 2.0525 3.3075 1.4860 1.3828 0.3908 6.2699 0.5281 4.8186 0.3195 1.3945 2.5032 10.5108 3.1350 3.9493 24.7137 53.0138 3.9948 1.0590 3.5358 8.2228 20.7611 64.6264 1.4744 0.6900 0.8327 0.6959 28.8767 3.4683 12.2335 11.5527 4.3419 11.8413 8.7888 0.7529 1.8775 6.3414 7.5396 5.0249 3.5518 9.0482 7.4172 14.1716 23.9587 1.9217 2.9208 1.2218 8.0562 7.3175 9.9499 7.2154 11.6281 18.2541 22.7062 7.6112 7.2048 31.1044 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