Gaussian 09 GINC-KIMIK2025 CBGUSER 000247926 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 288.1741999999998 0 1 AuxInfo=1/0/N:21,22,17,18,19,20,15,16,12,11,9,10,14,13,8,7,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,21.1,22.1/rA:38O1O1OONNN2N2C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s7s10;s8s9;s1s9s11;s2s10s12;s5s8;s6s7;s5;s6;s3s17;s4s18;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25318.inp" -scrdir="/scratch/" chk=000247926.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000247926 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 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 15 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 13 14 19 37 20 38 9 15 17 10 16 18 11 16 12 15 12 13 11 14 13 14 21 22 19 23 24 20 25 26 27 28 29 30 31 32 33 34 35 36 1.2089 1.2089 1.4263 0.983 1.4263 0.983 1.3944 1.4143 1.4693 1.3944 1.4142 1.4693 1.3835 1.3635 1.3835 1.3634 1.4149 1.4854 1.4149 1.4854 1.4819 1.4819 1.4748 1.4748 1.545 1.1214 1.1137 1.545 1.1214 1.1137 1.1064 1.1056 1.1064 1.1056 1.1016 1.1076 1.1004 1.1004 1.1017 1.1076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 19 20 9 9 15 10 10 16 11 12 5 5 12 6 6 11 7 7 10 8 8 9 1 1 9 2 2 10 5 5 8 6 6 7 5 5 5 19 19 23 6 6 6 20 20 25 3 3 3 17 17 27 4 4 4 18 18 29 15 15 15 31 31 32 16 16 16 34 34 35 3 4 5 5 5 6 6 6 7 8 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 37 38 15 17 17 16 18 18 16 15 12 13 13 11 14 14 10 13 13 9 14 14 9 11 11 10 12 12 8 21 21 7 22 22 19 23 24 23 24 24 20 25 26 25 26 26 17 27 28 27 28 28 18 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 110.4898 110.4896 106.9892 124.9302 128.0501 106.9907 124.9291 128.0489 106.3407 106.3418 106.0473 127.6888 126.2626 106.0457 127.6891 126.2639 110.2797 126.2679 123.4523 110.2785 126.2673 123.4542 122.949 126.7677 110.2829 122.9491 126.7683 110.2821 110.3405 123.8308 125.8255 110.3402 123.8377 125.8187 110.7705 109.3598 110.3864 109.399 110.1368 106.6948 110.7732 109.362 110.3871 109.3974 110.1424 106.6847 108.1381 103.6268 110.7239 112.3238 111.6907 110.0359 108.1384 103.6271 110.7223 112.3224 111.6884 110.0406 111.984 110.4045 112.5178 106.5595 108.1488 106.9206 112.5259 111.9765 110.4052 108.1503 106.9212 106.5557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 37 37 37 38 38 38 15 15 17 17 9 9 17 17 9 9 9 15 15 15 16 16 18 18 10 10 18 18 10 10 10 16 16 16 16 16 11 11 15 15 12 12 5 5 13 13 5 5 12 12 6 6 14 14 6 6 11 11 7 7 10 10 8 8 9 9 5 5 5 8 8 8 6 6 6 7 7 7 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 20 20 20 9 9 9 9 15 15 15 15 17 17 17 17 17 17 10 10 10 10 16 16 16 16 18 18 18 18 18 18 11 11 16 16 12 12 15 15 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 13 13 13 13 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 27 28 18 29 30 12 13 12 13 8 21 8 21 19 23 24 19 23 24 11 14 11 14 7 22 7 22 20 25 26 20 25 26 10 13 6 22 9 14 5 21 8 14 8 14 1 11 1 11 7 13 7 13 2 12 2 12 1 9 1 9 2 10 2 10 31 32 33 31 32 33 34 35 36 34 35 36 3 27 28 3 27 28 3 27 28 4 29 30 4 29 30 4 29 30 -76.9405 163.6734 45.7275 -76.9324 163.6828 45.7319 0.5174 -179.8917 178.6425 -1.7665 -0.5139 -179.8963 -178.562 2.0556 -84.4534 36.1963 153.2879 93.2695 -146.0808 -28.9892 0.5236 -179.8598 178.6261 -1.7573 -0.5211 -179.8847 -178.5456 2.0908 -84.4949 36.1559 153.2369 93.2005 -146.1487 -29.0677 0.0491 -179.8758 0.29 179.638 0.0502 -179.8882 0.2849 179.6522 -0.3626 179.5779 -179.9612 -0.0206 1.084 -179.1524 -179.4036 0.3601 -0.3659 179.5615 -179.9896 -0.0622 1.0977 -179.146 -179.3593 0.397 -0.6473 179.6003 179.4372 -0.3152 -0.6754 179.5799 179.3938 -0.3509 67.3019 -174.1362 -54.771 -111.9839 6.578 125.9432 -54.6367 67.4386 -174.0086 126.0992 -111.8254 6.7274 -178.0356 -64.3002 59.8882 61.338 175.0734 -60.7382 -55.6313 58.1041 -177.7075 -178.1186 -64.3834 59.8085 61.2516 174.9869 -60.8213 -55.7078 58.0275 -177.7807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 228 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11542 LenP2D= 36777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.07D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00230 0.00382 0.00776 0.00879 0.00990 0.01001 0.01100 0.01243 0.01280 0.01334 0.01342 0.01345 0.01413 0.01418 0.01441 0.01480 0.01556 0.01630 0.01789 0.01842 0.03906 0.04232 0.04423 0.04880 0.05049 0.05268 0.05418 0.05425 0.05690 0.06095 0.07224 0.07238 0.07673 0.07685 0.09264 0.09508 0.11405 0.11866 0.12713 0.12737 0.13748 0.13845 0.15546 0.15998 0.16000 0.16000 0.16000 0.16034 0.16051 0.17501 0.21043 0.21980 0.22028 0.22058 0.22804 0.24683 0.24973 0.24993 0.24994 0.24996 0.24998 0.24999 0.25000 0.25001 0.25045 0.25081 0.26605 0.28083 0.28371 0.31337 0.31428 0.32184 0.32212 0.32439 0.32623 0.32860 0.32918 0.32987 0.33016 0.33075 0.33083 0.33347 0.33500 0.33545 0.33635 0.33639 0.34598 0.35154 0.35177 0.35829 0.36326 0.37428 0.39100 0.41523 0.41757 0.42416 0.44153 0.44238 0.44428 0.47326 0.47572 0.50224 0.50668 0.50809 0.51031 0.75773 1.00485 RFO step: Lambda=-5.52079464D-07. 1 2 3 0.00172810 0.00000298 0.00000000 0.00000286 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.40849 2.40836 2.76457 1.87153 2.76465 1.87137 2.64133 2.65211 2.79143 2.64149 2.65226 2.79157 2.63293 2.56565 2.63303 2.56573 2.67659 2.79165 2.67679 2.79187 2.79766 2.79766 2.82720 2.82726 2.92999 2.08386 2.08289 2.92969 2.08390 2.08290 2.08388 2.09140 2.08393 2.09119 2.09061 2.07897 2.08864 2.08858 2.09055 2.07897 1.90403 1.90504 1.87110 2.19917 2.21230 1.87103 2.19996 2.21152 1.83814 1.83813 1.83819 2.23734 2.20755 1.83811 2.23768 2.20728 1.93368 2.21650 2.13300 1.93360 2.21670 2.13288 2.16018 2.18038 1.94263 2.16035 2.18007 1.94276 1.94371 2.16099 2.17842 1.94378 2.16130 2.17800 1.95410 1.89048 1.89945 1.90069 1.91500 1.90342 1.95418 1.89057 1.89934 1.90200 1.91372 1.90334 1.91686 1.83784 1.95032 1.93480 1.91357 1.90959 1.91705 1.83793 1.95055 1.93380 1.91408 1.90952 1.95550 1.88646 1.96044 1.88666 1.87916 1.89351 1.96084 1.95514 1.88631 1.87923 1.89347 1.88674 -1.33703 2.86210 0.79056 -1.34537 2.85481 0.78316 0.00873 3.13546 3.11485 -0.04160 -0.00637 -3.13519 -3.11215 0.04222 -1.37051 0.72553 2.79276 1.72879 -2.45835 -0.39113 0.00867 3.13430 3.11296 -0.04459 -0.00678 -3.13387 -3.11075 0.04535 -1.36519 0.73259 2.79971 1.73195 -2.45346 -0.38634 0.00394 -3.14111 0.00176 3.12869 0.00466 -3.13955 0.00107 3.12973 -0.00847 3.13559 -3.13553 0.00853 0.03242 -3.11175 -3.12701 0.01201 -0.00798 3.13687 -3.13398 0.01087 0.03172 -3.11256 -3.12901 0.00989 -0.01971 3.12449 3.11807 -0.02092 -0.01874 3.12559 3.11996 -0.01890 1.14414 -3.06214 -0.97378 -1.98296 0.09395 2.18231 -0.97598 1.14205 -3.06444 2.18206 -1.98310 0.09359 3.10682 -1.15269 0.95745 1.01676 3.04043 -1.13261 -1.06543 0.95825 3.06839 3.12264 -1.13723 0.97252 1.03154 3.05485 -1.11858 -1.05057 0.97275 3.08250 0.00000 0.00000 0.00006 0.00006 0.00006 0.00006 0.00006 0.00003 -0.00001 0.00007 0.00003 0.00000 0.00009 -0.00006 0.00009 -0.00007 -0.00010 0.00005 -0.00009 0.00006 0.00009 0.00009 0.00006 0.00006 0.00002 -0.00002 -0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00005 0.00000 0.00004 0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00005 -0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00009 0.00008 0.00001 -0.00009 0.00007 0.00008 0.00002 -0.00010 0.00008 0.00001 -0.00010 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00004 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 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-0.00025 0.00010 0.00011 0.00013 0.00009 0.00017 0.00000 -0.00006 0.00018 0.00001 -0.00003 0.00002 -0.00005 0.00003 -0.00005 -0.00020 0.00029 -0.00018 0.00032 0.00044 0.00044 0.00008 0.00008 0.00003 -0.00005 -0.00006 0.00000 -0.00003 -0.00008 -0.00003 0.00013 -0.00002 0.00010 0.00001 0.00001 0.00010 0.00011 0.00001 0.00000 -0.00006 0.00000 0.00004 0.00001 -0.00006 0.00003 0.00009 -0.00015 0.00002 0.00002 -0.00008 -0.00008 0.00014 -0.00009 -0.00005 0.00012 0.00008 -0.00051 0.00042 0.00008 -0.00050 0.00041 0.00043 0.00012 -0.00055 0.00047 0.00009 -0.00055 -0.00007 -0.00010 0.00017 -0.00006 -0.00010 0.00016 0.00015 0.00016 0.00000 -0.00001 -0.00034 0.00004 0.00020 0.00029 -0.00004 0.00003 -0.00052 0.00004 0.00023 0.00025 0.00006 -0.00013 -0.00010 -0.00031 0.00014 0.00032 0.00007 -0.00012 -0.00011 -0.00028 0.00021 -0.00005 -0.00015 0.00020 -0.00018 -0.00003 -0.00015 0.00023 -0.00005 -0.00021 -0.00003 0.00022 -0.00008 -0.00019 0.00000 -0.00138 -0.00149 -0.00138 0.00064 -0.00062 0.00030 -0.00096 -0.00043 -0.00064 -0.00009 -0.00030 0.00092 0.00111 0.00125 0.00052 0.00071 0.00085 0.00123 -0.00021 0.00045 -0.00099 -0.00031 -0.00083 0.00047 -0.00005 0.00100 0.00136 0.00155 0.00008 0.00044 0.00063 0.00157 0.00080 -0.00077 -0.00024 0.00040 -0.00040 0.00002 0.00023 -0.00066 0.00010 0.00058 0.00134 0.00208 0.00062 0.00056 -0.00089 -0.00176 -0.00103 -0.00036 0.00037 -0.00022 0.00171 -0.00195 -0.00002 -0.00057 0.00090 -0.00142 0.00005 0.00206 0.00011 0.00117 -0.00078 -0.00450 -0.00415 -0.00431 -0.00473 -0.00438 -0.00455 -0.00429 -0.00451 -0.00413 -0.00487 -0.00509 -0.00471 0.00098 0.00135 0.00081 0.00069 0.00106 0.00052 0.00085 0.00122 0.00068 0.00147 0.00187 0.00137 0.00096 0.00136 0.00086 0.00120 0.00160 0.00110 2.40825 2.40811 2.76467 1.87164 2.76478 1.87146 2.64149 2.65211 2.79137 2.64168 2.65227 2.79153 2.63295 2.56560 2.63306 2.56567 2.67639 2.79194 2.67661 2.79218 2.79810 2.79809 2.82728 2.82733 2.93002 2.08381 2.08283 2.92969 2.08387 2.08282 2.08385 2.09153 2.08392 2.09129 2.09062 2.07897 2.08874 2.08869 2.09056 2.07897 1.90397 1.90503 1.87115 2.19918 2.21224 1.87106 2.20005 2.21137 1.83815 1.83816 1.83811 2.23726 2.20770 1.83802 2.23763 2.20739 1.93376 2.21599 2.13342 1.93369 2.21621 2.13329 2.16061 2.18049 1.94207 2.16081 2.18016 1.94221 1.94363 2.16089 2.17859 1.94373 2.16120 2.17817 1.95425 1.89064 1.89945 1.90068 1.91466 1.90346 1.95439 1.89086 1.89930 1.90203 1.91320 1.90338 1.91709 1.83809 1.95038 1.93467 1.91347 1.90928 1.91719 1.83825 1.95062 1.93368 1.91396 1.90924 1.95571 1.88641 1.96029 1.88687 1.87899 1.89348 1.96069 1.95537 1.88627 1.87902 1.89344 1.88696 -1.33711 2.86191 0.79056 -1.34675 2.85332 0.78178 0.00937 3.13484 3.11515 -0.04256 -0.00680 -3.13582 -3.11224 0.04192 -1.36959 0.72664 2.79401 1.72932 -2.45764 -0.39028 0.00990 3.13410 3.11341 -0.04558 -0.00709 -3.13470 -3.11028 0.04530 -1.36418 0.73395 2.80126 1.73203 -2.45302 -0.38571 0.00551 -3.14031 0.00099 3.12844 0.00506 -3.13995 0.00109 3.12996 -0.00912 3.13570 -3.13495 0.00987 0.03449 -3.11113 -3.12645 0.01112 -0.00974 3.13584 -3.13434 0.01125 0.03150 -3.11085 -3.13095 0.00987 -0.02028 3.12539 3.11664 -0.02087 -0.01668 3.12569 3.12114 -0.01968 1.13964 -3.06629 -0.97809 -1.98769 0.08956 2.17776 -0.98027 1.13754 -3.06857 2.17719 -1.98819 0.08888 3.10780 -1.15134 0.95827 1.01744 3.04149 -1.13209 -1.06458 0.95947 3.06908 3.12411 -1.13536 0.97389 1.03250 3.05622 -1.11772 -1.04936 0.97435 3.08360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000032 0.007620 0.001728 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.327852e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 15 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 13 14 19 37 20 38 9 15 17 10 16 18 11 16 12 15 12 13 11 14 13 14 21 22 19 23 24 20 25 26 27 28 29 30 31 32 33 34 35 36 1.2745 1.2744 1.4629 0.9904 1.463 0.9903 1.3977 1.4034 1.4772 1.3978 1.4035 1.4772 1.3933 1.3577 1.3933 1.3577 1.4164 1.4773 1.4165 1.4774 1.4805 1.4805 1.4961 1.4961 1.5505 1.1027 1.1022 1.5503 1.1028 1.1022 1.1027 1.1067 1.1028 1.1066 1.1063 1.1001 1.1053 1.1052 1.1063 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 19 20 9 9 15 10 10 16 11 12 5 5 12 6 6 11 7 7 10 8 8 9 1 1 9 2 2 10 5 5 8 6 6 7 5 5 5 19 19 23 6 6 6 20 20 25 3 3 3 17 17 27 4 4 4 18 18 29 15 15 15 31 31 32 16 16 16 34 34 35 3 4 5 5 5 6 6 6 7 8 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 37 38 15 17 17 16 18 18 16 15 12 13 13 11 14 14 10 13 13 9 14 14 9 11 11 10 12 12 8 21 21 7 22 22 19 23 24 23 24 24 20 25 26 25 26 26 17 27 28 27 28 28 18 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 109.0929 109.1505 107.2063 126.0032 126.7557 107.2021 126.0486 126.7108 105.3174 105.3172 105.3205 128.1902 126.4834 105.3157 128.2098 126.4676 110.7916 126.9962 122.2118 110.7874 127.0077 122.2048 123.7692 124.9263 111.3043 123.7787 124.909 111.312 111.3661 123.8154 124.8141 111.3706 123.8333 124.7905 111.9615 108.3165 108.8303 108.9017 109.7216 109.0578 111.9665 108.3219 108.8241 108.9766 109.6479 109.0531 109.8281 105.3007 111.7452 110.8559 109.6392 109.4115 109.8389 105.3059 111.7585 110.7986 109.6686 109.4076 112.0421 108.0861 112.325 108.0978 107.6681 108.4901 112.3481 112.0211 108.0777 107.672 108.4879 108.1023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 37 37 37 38 38 38 15 15 17 17 9 9 17 17 9 9 9 15 15 15 16 16 18 18 10 10 18 18 10 10 10 16 16 16 16 16 11 11 15 15 12 12 5 5 13 13 5 5 12 12 6 6 14 14 6 6 11 11 7 7 10 10 8 8 9 9 5 5 5 8 8 8 6 6 6 7 7 7 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 20 20 20 9 9 9 9 15 15 15 15 17 17 17 17 17 17 10 10 10 10 16 16 16 16 18 18 18 18 18 18 11 11 16 16 12 12 15 15 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 13 13 13 13 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 17 27 28 18 29 30 12 13 12 13 8 21 8 21 19 23 24 19 23 24 11 14 11 14 7 22 7 22 20 25 26 20 25 26 10 13 6 22 9 14 5 21 8 14 8 14 1 11 1 11 7 13 7 13 2 12 2 12 1 9 1 9 2 10 2 10 31 32 33 31 32 33 34 35 36 34 35 36 3 27 28 3 27 28 3 27 28 4 29 30 4 29 30 4 29 -76.6064 163.9865 45.2957 -77.0839 163.5683 44.872 0.5001 179.6485 178.4678 -2.3838 -0.3652 -179.6331 -178.3132 2.4189 -78.5243 41.5699 160.0131 99.0525 -140.8533 -22.4102 0.4968 179.5824 178.3594 -2.5549 -0.3883 -179.5575 -178.2327 2.5981 -78.2194 41.9745 160.4117 99.2335 -140.5727 -22.1355 0.2257 -179.9722 0.1008 179.2605 0.2671 -179.8829 0.0615 179.3206 -0.4852 179.6563 -179.6528 0.4888 1.8573 -178.2901 -179.1642 0.6884 -0.4573 179.7295 -179.5639 0.6229 1.8177 -178.3368 -179.2789 0.5666 -1.1292 179.0203 178.6521 -1.1984 -1.0735 179.083 178.7608 -1.0827 65.5541 -175.4477 -55.7934 -113.6154 5.3827 125.0371 -55.9194 65.4346 -175.5796 125.0227 -113.6233 5.3625 178.0076 -66.0443 54.8581 58.2558 174.2039 -64.8937 -61.0444 54.9037 175.806 178.914 -65.1587 55.7211 59.1029 175.0301 -64.09 -60.193 55.7343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1741999999998 AuxInfo=1/0/N:21,22,17,18,19,20,15,16,12,11,9,10,14,13,8,7,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,21.1,22.1/rA:38O1O1OONNN2N2C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s7s10;s8s9;s1s9s11;s2s10s12;s5s8;s6s7;s5;s6;s3s17;s4s18;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.526887 0.000000 4.098652 8.108733 0.000000 8.108706 4.097767 11.254415 0.000000 2.996730 4.650449 3.707679 8.307876 0.000000 4.650451 2.996745 8.308365 3.707717 5.537538 0.000000 3.027483 4.660730 7.011801 5.817180 5.074121 2.280270 0.000000 4.660732 3.027488 5.817169 7.011238 2.280272 5.074128 5.588209 0.000000 2.370848 3.678393 4.581153 7.088451 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1.17433 0.81417 0.73718 0.66263 0.85326 0.87324 0.91216 0.12513 0.14244 0.10636 1.17433 0.81417 0.73719 0.66265 0.85230 0.86884 0.91753 0.12128 0.13385 0.11897 1.17440 0.81426 0.74914 0.59235 0.84579 0.85644 0.89279 0.14438 0.16902 0.09808 1.17440 0.81426 0.74915 0.59231 0.84530 0.85231 0.89742 0.14386 0.16463 0.10289 1.17412 0.81434 0.72255 0.70999 0.89264 0.93656 0.93519 0.17062 0.23777 0.19506 1.17412 0.81434 0.72256 0.71000 0.89255 0.93627 0.93556 0.16995 0.23531 0.19822 0.49983 0.23811 0.50760 0.25288 0.49982 0.23805 0.50761 0.25285 0.51515 0.26302 0.51449 0.25207 0.51516 0.26302 0.51448 0.25219 0.50690 0.24905 0.50092 0.22064 0.50816 0.25202 0.50818 0.25207 0.50689 0.24899 0.50092 0.22065 0.48948 0.15740 0.48946 0.15740 -0.0270 0.0469 -0.7870 0.7889 -116.5113 -140.6353 -127.7964 9.4423 0.2128 -1.0423 11.8031 -12.3210 0.5179 9.4423 0.2128 -1.0423 8.4154 0.3405 -16.1692 4.9581 5.0350 -80.0292 12.4292 0.6791 3.8911 14.5150 -8530.2960 -2285.1657 -445.6775 630.0683 188.6327 -64.2596 -49.4143 136.9860 -60.2320 -1396.8097 -1415.2172 -460.3257 -16.7614 19.3378 65.0685 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1741999999998 AuxInfo=1/0/N:21,22,17,18,19,20,15,16,12,11,9,10,14,13,8,7,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,21.1,22.1/rA:38O1O1OONNN2N2C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s7s10;s8s9;s1s9s11;s2s10s12;s5s8;s6s7;s5;s6;s3s17;s4s18;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.632669 0.000000 4.037496 8.193126 0.000000 8.194855 4.053930 11.301495 0.000000 3.050351 4.678162 3.780848 8.308825 0.000000 4.678483 3.051022 8.299648 3.781217 5.536190 0.000000 3.049407 4.734020 6.982726 5.906690 5.095099 2.280769 0.000000 4.733704 3.049289 5.909087 6.996508 2.280675 5.095638 5.628457 0.000000 2.428968 3.717842 4.615307 7.098413 1.397730 4.151034 3.788109 2.312655 0.000000 3.718173 2.429115 7.090765 4.620004 4.150994 1.397818 2.312757 3.788415 2.778078 0.000000 2.444731 3.741803 6.161457 5.824115 3.798554 2.237486 1.393289 4.243843 2.441990 1.416496 0.000000 3.741715 2.444477 5.822228 6.172391 2.237404 3.798919 4.243827 1.393341 1.416392 2.442193 2.867474 0.000000 1.274519 4.358517 4.735554 7.075030 2.586364 3.659769 2.572067 3.739268 1.477280 2.536514 1.480458 2.583945 0.000000 4.358570 1.274449 7.071506 4.746752 3.659631 2.586759 3.739369 2.572239 2.536335 1.477392 2.583958 1.480456 3.084472 0.000000 4.384955 4.331922 4.771754 8.212951 1.403437 5.956795 6.010091 1.357723 2.254735 4.572087 4.631833 2.187300 3.700128 3.632456 0.000000 4.332028 4.385566 8.200454 4.767559 5.956440 1.403517 1.357682 6.010363 4.571879 2.254811 2.187229 4.631990 3.632340 3.700400 6.652254 0.000000 3.024311 6.121654 2.466373 9.618942 1.477160 6.626055 5.732978 3.705484 2.561836 5.296846 4.619670 3.678172 3.179972 5.040219 2.575411 6.800951 0.000000 6.122221 3.026604 9.611552 2.466440 6.627064 1.477234 3.705374 5.734890 5.297728 2.562497 3.678516 4.621165 5.040801 3.181569 6.802590 2.575044 7.844366 0.000000 3.292607 6.777843 1.462947 9.937485 2.509794 7.087901 6.037815 4.536455 3.314504 5.826547 5.054348 4.435233 3.659587 5.691485 3.497507 7.151577 1.550481 8.331596 0.000000 6.775467 3.291761 9.928596 1.462989 7.084756 2.509798 4.536595 6.034654 5.823633 3.312674 4.433846 5.051384 5.689089 3.657491 7.148468 3.498565 8.328225 1.550324 8.595521 0.000000 5.597230 5.571539 4.973880 9.491847 2.558308 7.435149 7.479007 2.530035 3.696868 6.057794 6.110721 3.643046 5.087807 5.037481 1.496091 8.147739 3.120967 8.218827 3.943510 8.504825 0.000000 5.571328 5.598312 9.477929 4.965716 7.434676 2.558615 2.529752 7.479435 6.057520 3.697074 3.642885 6.110989 5.037173 5.088330 8.147756 1.496119 8.216864 3.120614 8.508054 3.947275 9.643201 0.000000 2.476843 6.420253 2.692676 9.782114 2.102817 6.500926 5.334030 4.330125 2.757010 5.261108 4.381443 4.039693 2.929043 5.255344 3.358638 6.494872 1.102732 7.809540 2.174340 8.455057 4.032910 7.841051 0.000000 4.071531 6.727271 2.727235 10.417821 2.109006 7.534877 6.756897 4.010018 3.410374 6.177444 5.607866 4.311016 4.200671 5.749263 2.706901 7.789882 1.102217 8.689199 2.184551 9.184497 2.705485 9.220110 1.795730 0.000000 6.423365 2.483218 9.779875 2.700654 6.505941 2.102967 4.330167 5.340765 5.265627 2.760035 4.041762 4.387238 5.258665 2.934579 6.501069 3.357442 7.813238 1.102754 8.462115 2.175190 7.847928 4.029923 7.821623 8.556535 0.000000 6.728030 4.075090 10.408602 2.719411 7.536876 2.108999 4.009079 6.760398 6.179160 3.411568 4.311394 5.610603 5.750204 4.203347 7.792902 2.705299 8.689750 1.102226 9.187650 2.183470 9.223670 2.702399 8.553519 9.556691 1.795702 0.000000 4.226095 6.869644 2.051264 10.066725 2.831941 7.544919 6.746706 4.462939 3.763410 6.254264 5.677840 4.619445 4.377128 5.911813 3.411890 7.756550 2.199424 8.678505 1.102743 8.786256 3.588436 9.142108 3.095300 2.503659 8.766688 9.605572 0.000000 2.666571 6.409054 2.136518 9.242561 2.728446 6.370396 5.215091 4.617745 3.049639 5.204248 4.344806 4.219020 3.063345 5.276242 3.843349 6.333081 2.186840 7.646932 1.106720 7.857907 4.601777 7.636669 2.539485 3.095874 7.899972 8.465435 1.803355 0.000000 6.851526 4.216790 10.038354 2.051387 7.525632 2.824078 4.452264 6.729561 6.235772 3.749405 4.604539 5.660698 5.893998 4.363147 7.738088 3.405850 8.658344 2.198577 8.768209 1.102769 9.123311 3.592174 8.743173 9.586081 3.095891 2.506588 8.991549 7.928654 0.000000 6.416608 2.658057 9.244866 2.136634 6.371036 2.735338 4.629569 5.209525 5.206199 3.053620 4.227063 4.342435 5.282361 3.060556 6.330164 3.854857 7.649560 2.187000 7.866336 1.106612 7.632408 4.615538 7.899688 8.467219 2.535427 3.095594 7.954608 7.178150 1.803244 0.000000 5.839634 6.208596 5.101352 10.212727 2.944497 7.952398 7.874185 3.229048 4.150573 6.581107 6.541358 4.239820 5.450335 5.635616 2.168986 8.600919 3.220207 8.781453 4.291208 9.223003 1.106304 10.084501 3.955411 2.527928 8.360674 9.734486 4.107070 5.069880 9.866171 8.418678 0.000000 6.468389 5.464331 6.010788 9.359410 3.426633 7.709123 8.052333 2.615645 4.352821 6.383881 6.661169 3.947253 5.811005 5.179658 2.114364 8.573348 4.182967 8.314489 4.934122 8.508265 1.100142 10.056990 5.083068 3.804522 7.847339 9.348412 4.470838 5.515044 9.206823 7.595632 1.786161 0.000000 5.764465 6.289136 4.408887 10.061840 2.887595 8.004352 7.878523 3.292174 4.130193 6.618734 6.545304 4.277003 5.415704 5.692794 2.171668 8.632079 3.071916 8.850949 3.493894 9.022526 1.105260 10.123451 4.112724 2.593247 8.581049 9.870313 2.900147 4.259820 9.549097 8.103714 1.785420 1.789739 0.000000 6.288720 5.767872 10.049368 4.399099 8.004941 2.889066 3.292107 7.880424 6.619469 4.131584 4.277507 6.546940 5.692898 5.417975 8.633455 2.171954 8.850055 3.072440 9.026562 3.499911 10.124780 1.105231 8.574804 9.868511 4.111274 2.588415 9.570132 8.106749 2.908904 4.276865 10.659298 10.469766 10.567941 0.000000 6.208734 5.838828 10.198362 5.092881 7.951177 2.943747 3.228580 7.873589 6.580077 4.149754 4.239110 6.540597 5.635082 5.449429 8.599995 2.168725 8.778738 3.219162 9.225491 4.294385 10.083721 1.106270 8.353698 9.729574 3.949899 2.526411 9.883433 8.422740 4.114433 5.079157 10.452608 10.459093 10.657289 1.785414 0.000000 5.463496 6.469255 9.343426 6.002391 7.708042 3.426832 2.615030 8.052252 6.383111 4.352797 3.946731 6.661002 5.178816 5.811236 8.572762 2.114280 8.311760 4.182625 8.511275 4.938115 10.056249 1.100142 7.839290 9.343829 5.080166 3.801474 9.224641 7.602137 4.473575 5.530819 10.459053 10.567535 10.467659 1.789690 1.786185 0.000000 3.633921 8.386419 0.990372 11.348964 4.095978 8.150812 6.611859 6.324322 4.722842 7.024494 5.947417 6.045727 4.551224 7.197111 5.263611 7.895246 2.778494 9.529821 2.017151 9.939293 5.641656 9.094875 2.605684 3.205924 9.757951 10.247806 2.870293 2.324977 9.992455 9.347815 5.703727 6.705256 5.206140 9.720773 9.803640 8.863622 0.000000 8.401851 3.662262 11.365558 0.990287 8.174698 4.104809 6.332307 6.639711 7.046241 4.738894 6.059565 5.972164 7.214104 4.574974 7.922317 5.267778 9.552283 2.783255 9.962924 2.017808 9.123498 5.639039 9.775471 10.272266 2.619084 3.201296 10.035037 9.358980 2.870073 2.323833 9.832530 8.893850 9.748377 5.200851 5.698704 6.702957 11.475732 0.000000 0.5029273 0.1632478 0.1303257 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= 239 239 239 239 239 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11523 LenP2D= 36683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.02D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 239 239 239 239 239 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1061.24756526908 -1061.11070025316 0.136865015925 -1061.57190557671 -0.461205323549 -1061.62780787837 -0.055902301667 -1061.64289370673 -0.015085828352 -1061.64676277224 -0.003869065515 -1061.64715223917 -0.000389466932 -1061.64717623945 -0.000024000281 -1061.64717763017 -0.000001390713 -1061.64697134288 0.000206287289 -1061.64697187148 -0.000000528597 -1061.64697166124 0.000000210237 -1061.64697201105 -0.000000349810 -1061.64697202250 -0.000000011447 -1061.64697202519 -0.000000002695 -1061.64697202544 -0.000000000251 -1061.64697202551 -0.000000000066 -1061.64697202549 0.000000000021 -1061.64697203 18 1.057554397298e+03 -6.086884381995e+03 2.163959764904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06365391e-02 1.84681407e-02 -3.09630710e-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 33 34 35 36 37 38 8 8 8 8 7 7 7 7 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 -0.041995285 0.081234386 0.007046681 0.042040884 -0.081338587 -0.004866399 -0.021585647 0.014820220 0.004482580 0.021745114 -0.015161258 0.001372932 0.004772038 -0.007117252 -0.005648696 -0.005138666 0.007655229 -0.004467569 0.010519323 0.007202825 0.000605466 -0.010447932 -0.007266690 0.000529422 0.005824760 -0.002890281 -0.000147425 -0.005787300 0.002862536 0.000609615 0.006222497 -0.003329445 -0.000982239 -0.006270937 0.003369451 -0.000144293 0.038122411 -0.076815133 -0.005928237 -0.038148872 0.076868913 0.005195760 0.018566173 0.008488785 0.000328531 -0.018588789 -0.008510728 0.000670478 -0.002613281 0.003531074 -0.006806520 0.002234215 -0.002739417 -0.007391446 0.002080512 -0.006835483 0.000620971 -0.002014452 0.006686034 0.001495408 -0.009094526 -0.012445174 -0.000362855 0.009138167 0.012476053 0.000446283 -0.000510577 -0.009754714 0.006954104 0.005239674 -0.001190560 0.005484687 0.000996919 0.008887936 0.007941664 -0.004872998 0.000551295 0.005913950 0.005799991 -0.001999314 -0.002832279 0.004394752 -0.004077823 -0.001473517 -0.005965363 0.002330644 -0.002173357 -0.004465853 0.004205344 -0.000707772 -0.002850420 0.001856244 -0.002040547 0.003219401 0.004878513 -0.000209358 -0.002593671 0.002329184 0.001725991 0.002707307 -0.002521105 0.001271607 0.002676487 -0.001634971 -0.002412026 -0.003244373 -0.004834151 -0.000559772 0.001067704 0.005217600 -0.001512917 -0.001179387 -0.004990176 -0.002028906 0.081338587 0.017780937 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1061.66443461926 -1061.66447217194 -0.000037552683 -1061.66446479594 0.000007375999 -1061.66447294561 -0.000008149665 -1061.66447316332 -0.000000217717 -1061.66447319183 -0.000000028513 -1061.66447319636 -0.000000004529 -1061.66447319696 -0.000000000598 -1061.66447319711 -0.000000000152 -1061.66447319705 0.000000000065 -1061.66447320 10 1.056931648858e+03 -6.068020210523e+03 2.154814907360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.775527 -18.775376 -18.771496 -18.771467 -14.091229 -14.091224 -14.013064 -14.013046 -10.014668 -10.014644 -9.991001 -9.990975 -9.966741 -9.966707 -9.963121 -9.963104 -9.960678 -9.960671 -9.953850 -9.953832 -9.921839 -9.921786 -0.977948 -0.969633 -0.960788 -0.953851 -0.943017 -0.942907 -0.844681 -0.842618 -0.775517 -0.734800 -0.708548 -0.705842 -0.694660 -0.653989 -0.645398 -0.609925 -0.603384 -0.586815 -0.562050 -0.530472 -0.521836 -0.507605 -0.485793 -0.476785 -0.472042 -0.450334 -0.447225 -0.445039 -0.436910 -0.433559 -0.417357 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57.408044 57.402643 57.381186 57.395583 57.386701 57.391206 57.388946 57.402551 57.383668 80.070777 80.071763 80.066159 80.070884 105.852213 105.852102 105.843506 105.839766 1.056931648858D+03 PT3152.200S 2018-01-28T06:08:05.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N N N 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 -0.160040 -0.160008 -0.421526 -0.421529 -0.192499 -0.192562 -0.031133 -0.031103 0.179170 0.179400 -0.084148 -0.084055 -0.038334 -0.038616 0.202577 0.202785 -0.400909 -0.401102 -0.336649 -0.336522 -0.788851 -0.788886 0.262055 0.239517 0.262136 0.239540 0.221829 0.233447 0.221820 0.233327 0.244053 0.278437 0.239821 0.239754 0.244120 0.278428 0.353118 0.353140 0.00000 -14.09122 -14.01306 -14.01305 -10.01467 -10.01464 -9.99100 -9.99098 -9.96674 -9.96671 -9.96312 -9.96310 -9.96068 -9.96067 -9.95385 -9.95383 -9.92184 -9.92179 -0.97795 -0.96963 -0.96079 -0.95385 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39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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0.17023 0.23756 0.19489 1.17414 0.81435 0.72301 0.71315 0.88557 0.93463 0.93258 0.16984 0.23573 0.19744 0.50765 0.23005 0.51323 0.24704 0.50772 0.23026 0.51318 0.24692 0.51615 0.26326 0.51268 0.24972 0.51611 0.26338 0.51265 0.24879 0.50518 0.25121 0.50390 0.21751 0.50632 0.25396 0.50632 0.25374 0.50520 0.25118 0.50391 0.21750 0.48646 0.15975 0.48654 0.15978 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N N N 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 -0.195843 -0.195577 -0.433693 -0.433744 -0.194870 -0.195074 -0.019547 -0.019652 0.206627 0.207099 -0.092005 -0.091763 -0.046489 -0.046319 0.195915 0.196037 -0.392325 -0.391383 -0.324166 -0.325416 -0.780104 -0.780436 0.262297 0.239731 0.262018 0.239899 0.220588 0.237593 0.220511 0.238552 0.243602 0.278588 0.239711 0.239943 0.243625 0.278596 0.353791 0.353682 0.00000 -7.91923724e-03 1.31027866e-02 -4.41788742e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0201 0.0333 -1.1229 1.1236 -116.7343 -142.8733 -128.7608 12.8959 0.3601 -1.2911 12.7218 -13.4171 0.6953 12.8959 0.3601 -1.2911 8.1875 1.0461 -20.1322 5.2514 3.6776 -87.4885 13.3846 -0.2271 -2.0622 20.7276 -8485.7654 -2369.1509 -443.7969 709.1099 188.8206 -35.8429 -52.4177 140.9789 -65.8756 -1452.2910 -1426.3347 -482.2358 -22.6100 21.5722 82.8715 0 -1061.6644732 6.014E-9 7.309E-5 9.4583816,-9.9753221,0.5169406,9.5877945,0.2677485,-0.9598691 C01 [X(C14H16N4O4)] -0.0079192 0.0131028 -0.4417887 @ 0.000019755 0.000013219 0.000036342 -0.000024268 -0.000016823 -0.000002441 -0.000066318 -0.000011529 0.000041226 0.000072095 0.000007617 0.000015668 -0.000063087 0.000061665 -0.000082077 0.000055362 -0.000050475 -0.000105128 0.000082027 0.000048429 0.000087264 -0.000080788 -0.000054309 0.000047003 0.000151243 -0.000178737 0.000047191 -0.000145216 0.000174119 0.000063672 0.000086984 -0.000281385 -0.000052311 -0.000091462 0.000288091 -0.000023242 -0.000155423 0.000176710 -0.000069905 0.000154040 -0.000173960 0.000016056 0.000116786 -0.000062365 0.000033238 -0.000113077 0.000058070 0.000030354 0.000029324 -0.000036615 -0.000081410 -0.000032161 0.000045970 -0.000072335 -0.000094338 -0.000002717 -0.000049440 0.000088690 0.000020022 -0.000040546 -0.000053680 -0.000069135 -0.000040353 0.000046006 0.000075845 -0.000038516 0.000010050 -0.000013709 0.000028398 0.000002066 0.000006625 0.000043224 -0.000002836 0.000002272 0.000028681 -0.000003633 -0.000014514 0.000051039 0.000046027 -0.000010282 0.000001728 0.000044913 -0.000006427 0.000032643 -0.000045648 0.000008445 0.000010858 -0.000039492 0.000002967 0.000023525 -0.000029077 0.000045451 0.000023279 0.000021247 0.000008820 -0.000019011 -0.000002032 0.000004024 0.000023788 0.000005353 -0.000007320 0.000024520 0.000033548 -0.000048580 0.000017416 -0.000021805 -0.000007563 -0.000017974 0.000025265 0.000049278 -0.000022111 -0.000026438 -0.000051193 -0.000010310 288.1741999999998 AuxInfo=1/0/N:21,22,17,18,19,20,15,16,12,11,9,10,14,13,8,7,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,21.1,22.1/rA:38O1O1OONNN2N2C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s7s10;s8s9;s1s9s11;s2s10s12;s5s8;s6s7;s5;s6;s3s17;s4s18;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000247926 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H16N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.1741999999998 0 1 AuxInfo=1/0/N:21,22,17,18,19,20,15,16,12,11,9,10,14,13,8,7,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,21.1,22.1/rA:38O1O1OONNN2N2C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s7s10;s8s9;s1s9s11;s2s10s12;s5s8;s6s7;s5;s6;s3s17;s4s18;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25957.inp" -scrdir="/scratch/" chk=000247926-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 000247926 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 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000296 0.000083 0.048421 0.014058 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.915214e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1794.6091889520 252 592 252 80 80 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1741999999998 AuxInfo=1/0/N:21,22,17,18,19,20,15,16,12,11,9,10,14,13,8,7,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,21.1,22.1/rA:38O1O1OONNN2N2C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s7s10;s8s9;s1s9s11;s2s10s12;s5s8;s6s7;s5;s6;s3s17;s4s18;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.632669 0.000000 4.037496 8.193126 0.000000 8.194855 4.053930 11.301495 0.000000 3.050351 4.678162 3.780848 8.308825 0.000000 4.678484 3.051021 8.299649 3.781216 5.536190 0.000000 3.049408 4.734020 6.982727 5.906690 5.095099 2.280770 0.000000 4.733704 3.049289 5.909087 6.996508 2.280675 5.095638 5.628457 0.000000 2.428968 3.717841 4.615308 7.098413 1.397730 4.151035 3.788110 2.312654 0.000000 3.718174 2.429115 7.090766 4.620004 4.150995 1.397818 2.312758 3.788415 2.778078 0.000000 2.444732 3.741803 6.161458 5.824114 3.798554 2.237486 1.393289 4.243843 2.441990 1.416496 0.000000 3.741715 2.444477 5.822228 6.172391 2.237404 3.798920 4.243827 1.393341 1.416392 2.442194 2.867474 0.000000 1.274520 4.358516 4.735554 7.075030 2.586363 3.659769 2.572068 3.739267 1.477280 2.536514 1.480459 2.583945 0.000000 4.358571 1.274449 7.071507 4.746752 3.659631 2.586759 3.739369 2.572239 2.536335 1.477392 2.583958 1.480456 3.084472 0.000000 4.384955 4.331921 4.771754 8.212951 1.403437 5.956796 6.010092 1.357723 2.254735 4.572087 4.631833 2.187299 3.700128 3.632457 0.000000 4.332029 4.385566 8.200454 4.767559 5.956440 1.403517 1.357682 6.010363 4.571879 2.254811 2.187228 4.631990 3.632340 3.700400 6.652253 0.000000 3.024310 6.121654 2.466374 9.618942 1.477159 6.626055 5.732978 3.705483 2.561836 5.296846 4.619669 3.678172 3.179971 5.040219 2.575411 6.800950 0.000000 6.122221 3.026603 9.611552 2.466440 6.627063 1.477234 3.705374 5.734889 5.297728 2.562496 3.678515 4.621165 5.040801 3.181568 6.802590 2.575044 7.844365 0.000000 3.292607 6.777843 1.462948 9.937485 2.509794 7.087901 6.037815 4.536454 3.314504 5.826547 5.054348 4.435232 3.659587 5.691486 3.497507 7.151577 1.550481 8.331595 0.000000 6.775467 3.291761 9.928596 1.462989 7.084756 2.509797 4.536596 6.034653 5.823632 3.312674 4.433845 5.051385 5.689089 3.657491 7.148468 3.498565 8.328225 1.550325 8.595521 0.000000 5.597230 5.571540 4.973880 9.491847 2.558308 7.435149 7.479008 2.530035 3.696868 6.057794 6.110722 3.643046 5.087807 5.037481 1.496092 8.147739 3.120968 8.218827 3.943510 8.504824 0.000000 5.571329 5.598312 9.477928 4.965715 7.434676 2.558615 2.529752 7.479435 6.057520 3.697074 3.642885 6.110989 5.037173 5.088329 8.147756 1.496119 8.216864 3.120614 8.508053 3.947275 9.643201 0.000000 2.476843 6.420254 2.692676 9.782114 2.102817 6.500927 5.334031 4.330124 2.757011 5.261108 4.381444 4.039693 2.929043 5.255345 3.358638 6.494873 1.102732 7.809540 2.174340 8.455057 4.032910 7.841051 0.000000 4.071531 6.727271 2.727235 10.417820 2.109006 7.534878 6.756897 4.010018 3.410374 6.177445 5.607866 4.311016 4.200671 5.749264 2.706901 7.789882 1.102218 8.689199 2.184550 9.184496 2.705485 9.220110 1.795730 0.000000 6.423365 2.483218 9.779876 2.700653 6.505941 2.102968 4.330167 5.340765 5.265627 2.760035 4.041762 4.387238 5.258665 2.934578 6.501069 3.357442 7.813237 1.102754 8.462114 2.175191 7.847928 4.029924 7.821624 8.556535 0.000000 6.728030 4.075089 10.408602 2.719411 7.536876 2.108998 4.009078 6.760397 6.179160 3.411567 4.311393 5.610603 5.750203 4.203347 7.792901 2.705299 8.689749 1.102226 9.187649 2.183470 9.223670 2.702399 8.553519 9.556691 1.795702 0.000000 4.226094 6.869644 2.051264 10.066725 2.831941 7.544920 6.746707 4.462939 3.763410 6.254264 5.677841 4.619444 4.377128 5.911813 3.411891 7.756550 2.199425 8.678505 1.102743 8.786256 3.588436 9.142108 3.095300 2.503659 8.766688 9.605572 0.000000 2.666570 6.409053 2.136518 9.242561 2.728446 6.370396 5.215091 4.617744 3.049639 5.204248 4.344806 4.219020 3.063345 5.276242 3.843349 6.333081 2.186839 7.646931 1.106720 7.857906 4.601777 7.636668 2.539485 3.095873 7.899972 8.465434 1.803356 0.000000 6.851526 4.216790 10.038354 2.051387 7.525632 2.824077 4.452264 6.729562 6.235771 3.749405 4.604538 5.660699 5.893998 4.363147 7.738088 3.405849 8.658343 2.198577 8.768209 1.102769 9.123311 3.592173 8.743174 9.586081 3.095892 2.506588 8.991549 7.928653 0.000000 6.416609 2.658057 9.244866 2.136634 6.371036 2.735339 4.629570 5.209525 5.206199 3.053620 4.227063 4.342436 5.282361 3.060556 6.330164 3.854857 7.649560 2.187001 7.866336 1.106611 7.632408 4.615538 7.899689 8.467219 2.535428 3.095594 7.954608 7.178150 1.803245 0.000000 5.839633 6.208596 5.101353 10.212726 2.944497 7.952397 7.874185 3.229048 4.150572 6.581107 6.541358 4.239820 5.450334 5.635615 2.168986 8.600918 3.220207 8.781452 4.291207 9.223003 1.106303 10.084500 3.955410 2.527928 8.360673 9.734485 4.107070 5.069880 9.866171 8.418678 0.000000 6.468389 5.464331 6.010789 9.359410 3.426633 7.709124 8.052334 2.615645 4.352820 6.383881 6.661170 3.947253 5.811004 5.179659 2.114364 8.573348 4.182968 8.314488 4.934121 8.508265 1.100142 10.056990 5.083068 3.804521 7.847339 9.348412 4.470838 5.515044 9.206823 7.595632 1.786162 0.000000 5.764465 6.289136 4.408888 10.061841 2.887595 8.004353 7.878523 3.292174 4.130193 6.618735 6.545304 4.277003 5.415704 5.692794 2.171668 8.632079 3.071916 8.850948 3.493894 9.022526 1.105260 10.123451 4.112724 2.593246 8.581049 9.870313 2.900147 4.259820 9.549098 8.103714 1.785420 1.789738 0.000000 6.288720 5.767872 10.049368 4.399099 8.004941 2.889066 3.292107 7.880424 6.619470 4.131584 4.277507 6.546941 5.692899 5.417974 8.633455 2.171954 8.850055 3.072440 9.026562 3.499911 10.124781 1.105231 8.574804 9.868512 4.111274 2.588415 9.570132 8.106749 2.908903 4.276865 10.659298 10.469766 10.567941 0.000000 6.208734 5.838827 10.198361 5.092880 7.951176 2.943746 3.228579 7.873589 6.580076 4.149753 4.239109 6.540597 5.635082 5.449428 8.599994 2.168724 8.778737 3.219161 9.225491 4.294385 10.083720 1.106270 8.353698 9.729574 3.949899 2.526410 9.883432 8.422739 4.114432 5.079156 10.452607 10.459093 10.657289 1.785414 0.000000 5.463496 6.469255 9.343425 6.002391 7.708041 3.426832 2.615029 8.052251 6.383111 4.352797 3.946730 6.661001 5.178816 5.811236 8.572761 2.114280 8.311759 4.182625 8.511274 4.938115 10.056249 1.100142 7.839290 9.343829 5.080166 3.801473 9.224641 7.602137 4.473575 5.530819 10.459052 10.567534 10.467659 1.789691 1.786185 0.000000 3.633920 8.386418 0.990372 11.348963 4.095977 8.150812 6.611859 6.324321 4.722842 7.024494 5.947417 6.045727 4.551224 7.197111 5.263611 7.895246 2.778493 9.529820 2.017151 9.939293 5.641656 9.094875 2.605683 3.205924 9.757951 10.247806 2.870293 2.324977 9.992454 9.347815 5.703727 6.705256 5.206140 9.720773 9.803639 8.863621 0.000000 8.401852 3.662262 11.365559 0.990287 8.174698 4.104808 6.332307 6.639711 7.046241 4.738894 6.059565 5.972165 7.214103 4.574974 7.922317 5.267777 9.552283 2.783255 9.962924 2.017808 9.123499 5.639039 9.775471 10.272266 2.619083 3.201296 10.035038 9.358980 2.870074 2.323833 9.832530 8.893851 9.748378 5.200850 5.698703 6.702956 11.475732 0.000000 C14H16N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1741999999998 AuxInfo=1/0/N:21,22,17,18,19,20,15,16,12,11,9,10,14,13,8,7,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,21.1,22.1/rA:38O1O1OONNN2N2C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s7s10;s8s9;s1s9s11;s2s10s12;s5s8;s6s7;s5;s6;s3s17;s4s18;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5029273 0.1632478 0.1303257 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= 13530 NPrTT= 69888 LenC2= 11523 LenP2D= 36683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.02D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 239 239 239 239 239 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1061.26385010255 -1061.04322438939 0.220625713157 -1061.57315188566 -0.529927496270 -1061.62534122601 -0.052189340349 -1061.65634407494 -0.031002848933 -1061.66372154096 -0.007377466016 -1061.66446673280 -0.000745191843 -1061.66449919854 -0.000032465738 -1061.66450154878 -0.000002350246 -1061.66448412663 0.000017422155 -1061.66448204338 0.000002083253 -1061.66448459758 -0.000002554209 -1061.66448451982 0.000000077765 -1061.66448461819 -0.000000098369 -1061.66448462163 -0.000000003438 -1061.66448462194 -0.000000000314 -1061.66448462194 0.000000000002 -1061.66448462198 -0.000000000038 -1061.66448462 18 1.056931689121e+03 -6.068020224509e+03 2.154814861814e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227747. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 8.10D+02 2.02D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 2.84D+02 3.12D+00. 114 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 9.54D-01 9.89D-02. 114 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 4.96D-04 2.04D-03. 81 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 7.63D-08 2.45D-05. 20 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 1.24D-11 3.11D-07. 2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 6.71D-15 9.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 559 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.800 5.380 221.584 -0.056 0.013 105.255 514.240 -83.235 579.096 -0.149 0.166 168.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3489.200S 2018-01-28T06:22:47.000+01:00 -18.77553 -18.77537 -18.77151 -18.77147 -14.09123 -14.09121 -14.01307 -14.01305 -10.01467 -10.01464 -9.99099 -9.99098 -9.96674 -9.96671 -9.96312 -9.96310 -9.96067 -9.96067 -9.95385 -9.95383 -9.92184 -9.92178 -0.97795 -0.96963 -0.96079 -0.95385 -0.94302 -0.94290 -0.84468 -0.84262 -0.77552 -0.73480 -0.70855 -0.70584 -0.69466 -0.65399 -0.64540 -0.60992 -0.60338 -0.58681 -0.56205 -0.53047 -0.52184 -0.50760 -0.48579 -0.47678 -0.47204 -0.45033 -0.44723 -0.44504 -0.43691 -0.43356 -0.41736 -0.41184 -0.39849 -0.39620 -0.39175 -0.38686 -0.38561 -0.38173 -0.37151 -0.36999 -0.36740 -0.36390 -0.36221 -0.35370 -0.35196 -0.33658 -0.29557 -0.29283 -0.27094 -0.26997 -0.24576 -0.24537 -0.23995 -0.23563 -0.23457 -0.22355 -0.22090 -0.21973 -0.14709 -0.06561 -0.02793 -0.02149 0.00717 0.02131 0.02208 0.05486 0.05708 0.07869 0.07983 0.09077 0.09176 0.09861 0.10346 0.10481 0.11033 0.11093 0.11848 0.11981 0.12286 0.12822 0.15000 0.15008 0.15282 0.15512 0.16373 0.16408 0.16696 0.17307 0.17796 0.18341 0.18606 0.19436 0.19998 0.21562 0.21980 0.22592 0.23455 0.23743 0.23805 0.24657 0.24804 0.25790 0.26851 0.27131 0.28229 0.28755 0.29258 0.29540 0.30512 0.30584 0.31332 0.31378 0.32465 0.32850 0.33649 0.34275 0.34694 0.35565 0.36175 0.37240 0.37711 0.38242 0.38576 0.39360 0.39587 0.40954 0.41768 0.42497 0.42990 0.43294 0.44241 0.45045 0.48050 0.48153 0.50033 0.50626 0.51052 0.52117 0.53951 0.54625 0.55861 0.56033 0.56435 0.57783 0.61256 0.61411 0.62061 0.63901 0.63929 0.64811 0.66098 0.66525 0.66548 0.69178 0.73859 0.75558 0.76522 0.76830 0.79765 0.80895 0.81432 0.82196 0.83035 0.84816 0.85184 0.87843 0.87962 0.88254 0.88938 0.89607 0.91806 0.95074 0.95832 0.96965 0.97370 0.98353 1.00265 1.02688 1.02743 1.03072 1.05727 1.05864 1.06466 1.06751 1.08283 1.09578 1.11068 1.11677 1.12593 1.14167 1.16068 1.16204 1.17526 1.18025 1.20329 1.24277 1.26946 1.28983 1.32726 1.35342 1.41719 1.47341 1.52988 1.55090 1.62627 1.63064 1.70457 1.75169 22.31263 22.42869 22.45693 22.47133 22.47553 22.55137 22.56915 22.58015 22.60035 22.60112 22.61376 22.63487 22.70644 22.74902 31.46154 31.51207 31.54841 31.55659 41.46178 41.46267 41.54159 41.55944 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N N N 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 -0.195807 -0.195609 -0.433696 -0.433727 -0.194949 -0.195048 -0.019547 -0.019649 0.206764 0.206951 -0.091858 -0.091721 -0.046726 -0.046263 0.196004 0.195965 -0.392227 -0.391382 -0.324217 -0.325442 -0.780123 -0.780390 0.262300 0.239688 0.262009 0.239917 0.220604 0.237585 0.220526 0.238548 0.243612 0.278590 0.239704 0.239929 0.243620 0.278593 0.353790 0.353681 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N N N N C C C C C C C C C C C C C C -0.195807 -0.195609 -0.079906 -0.080046 -0.194949 -0.195048 -0.019547 -0.019649 0.206764 0.206951 -0.091858 -0.091721 -0.046726 -0.046263 0.196004 0.195965 0.109761 0.110544 0.133972 0.133633 -0.018217 -0.018249 0.00000 7.37489791e-03 -1.16206207e-02 -4.41784126e-01 2.92800386e+02 5.37989545e+00 2.21583975e+02 -5.57681635e-02 1.30125486e-02 1.05254995e+02 -5.6173 -1.7848 -0.0007 -0.0003 0.0005 3.4077 33.3935 38.2942 41.0788 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.3928 38.2691 41.0784 55.0075 64.2056 94.5066 95.5489 124.2157 130.4951 130.7790 138.2519 163.1536 171.2528 180.0041 217.4993 262.1806 270.5331 277.0087 288.2080 298.5609 324.7293 335.1970 347.9383 352.0834 356.4899 362.9703 376.9567 431.6510 470.6019 488.6305 517.5132 576.6584 643.1269 660.1364 666.2652 681.2772 682.4095 707.9835 758.1431 781.5155 785.0294 808.8686 815.8897 841.7131 855.6136 976.6254 979.3358 985.1952 985.4483 1005.2272 1025.9287 1029.2143 1034.0172 1041.9318 1047.5346 1047.7507 1077.6062 1087.6277 1176.8254 1189.1394 1215.3548 1234.8117 1261.5588 1274.7322 1310.3917 1315.1060 1323.7395 1331.7446 1350.3990 1352.4501 1357.7280 1360.1318 1379.9535 1380.1491 1401.1630 1401.5125 1417.7074 1421.1227 1449.4748 1449.7866 1459.8976 1465.4838 1468.9261 1471.4312 1471.6365 1473.4815 1474.4494 1486.5361 1498.1140 1502.0062 1560.3974 1578.3521 2986.7268 2986.9579 3004.6686 3005.5123 3038.6435 3038.7546 3062.4724 3062.7690 3080.9482 3081.0338 3110.7415 3110.8222 3125.0050 3125.0539 3571.1044 3571.6425 7.0753 6.0474 5.4642 4.0342 9.3154 2.0106 2.1330 5.3171 1.1391 1.1383 3.7426 4.4081 3.3587 4.6702 4.7671 4.5121 2.8832 2.6796 5.7140 5.9471 5.6838 8.6270 1.2532 1.3175 2.7950 4.0692 5.2233 4.8939 4.1466 11.0264 5.2998 10.9703 4.4318 5.8259 5.5608 6.0672 10.2081 5.3738 11.4899 2.0612 1.4765 1.9597 4.3829 3.4174 11.6812 2.7766 3.8809 2.2745 2.0958 3.0667 5.5584 4.6811 2.3430 6.1504 1.5395 1.5199 1.6426 1.8737 1.8361 1.7127 6.7164 6.8775 2.0295 1.6350 1.7044 1.3942 1.2918 1.7358 3.5140 2.5381 1.7045 1.6103 1.3316 1.3660 1.2538 1.2369 3.9652 3.1211 1.1422 1.1578 5.6943 1.3421 1.4744 1.0573 1.0537 1.1372 1.1227 6.6949 3.4745 3.7123 10.6400 10.7248 1.0399 1.0399 1.0612 1.0609 1.0589 1.0589 1.0975 1.0975 1.1034 1.1032 1.1074 1.1074 1.0967 1.0967 1.0665 1.0665 0.0046 0.0052 0.0054 0.0072 0.0226 0.0106 0.0115 0.0483 0.0114 0.0115 0.0421 0.0691 0.0580 0.0892 0.1329 0.1827 0.1243 0.1211 0.2796 0.3123 0.3531 0.5711 0.0894 0.0962 0.2093 0.3159 0.4373 0.5372 0.5411 1.5511 0.8363 2.1493 1.0800 1.4958 1.4544 1.6592 2.8008 1.5870 3.8911 0.7417 0.5361 0.7554 1.7190 1.4265 5.0384 1.5603 2.1930 1.3007 1.1991 1.8258 3.4470 2.9216 1.4760 3.9340 0.9953 0.9831 1.1238 1.3059 1.4982 1.4269 5.8451 6.1785 1.9031 1.5654 1.7244 1.4207 1.3336 1.8138 3.7755 2.7353 1.8512 1.7551 1.4940 1.5331 1.4503 1.4314 4.6955 3.7139 1.4138 1.4339 7.1504 1.6983 1.8744 1.3487 1.3445 1.4547 1.4380 8.7166 4.5945 4.9345 15.2638 15.7415 5.4658 5.4664 5.6445 5.6464 5.7606 5.7611 6.0643 6.0656 6.1712 6.1703 6.3138 6.3141 6.3100 6.3102 8.0134 8.0160 0.4555 4.8742 0.0670 1.6414 0.3939 5.1823 2.4794 2.8943 0.3393 2.9406 1.0260 4.2358 9.6088 0.4007 1.9783 7.4350 2.5084 5.1719 0.1571 0.0580 10.4363 10.2041 116.7148 53.3686 118.2002 42.7948 2.3347 0.7839 2.2891 0.0052 0.0044 1.7545 16.8075 7.8953 1.7276 0.7159 0.1065 0.2952 2.8748 18.3517 0.2973 36.8378 0.0385 0.0120 0.1430 202.5251 4.8829 119.2361 0.2220 79.2887 60.1388 10.2300 0.2567 45.5321 0.2929 4.5237 89.9524 0.0221 0.0214 28.8630 35.7747 0.0029 0.0376 39.9051 0.5541 0.8366 0.3413 71.4572 2.5549 0.3266 1.2745 71.7030 0.2594 2.6222 1.0513 5.5142 87.5145 5.8147 86.3929 18.1077 0.4684 5.2714 0.1314 4.4711 8.6309 12.9166 42.3243 385.5935 164.9695 0.2683 395.8707 0.0712 26.9421 12.1095 22.3778 22.5926 37.6379 18.4356 12.2981 13.4626 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