Gaussian 09 GINC-KIMIK2124 CBGUSER 000051118 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 253.10976099999982 0 1 AuxInfo=1/0/N:17,15,16,13,14,8,9,10,11,12,18,7,5,6,4,2,3,1/E:(2,3)(4,5)(6,7,8,9)(13,14)/CRV:11.3,15.1,16.1,18.4/rA:38P4O1OO1NNNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;s5;s5s8;s6;s6s10;s3;s12;s12;s13;s14;s15s16;s3s4s7;s8;s8;s9;s9;s10;s10;s11;s11;s7;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18938.inp" -scrdir="/scratch/" chk=000051118.chk nprocshared=8 mem=31GB #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 000051118 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 31 16 16 16 14 14 14 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 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 2 2 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 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 1 1 1 3 3 4 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 2 5 6 7 12 18 18 8 9 10 11 18 27 9 19 20 21 22 11 23 24 25 26 13 14 28 15 29 30 16 31 32 17 33 34 17 35 36 37 38 1.5099 1.6605 1.6606 1.7231 1.4236 1.369 1.2264 1.457 1.4572 1.457 1.4571 1.3789 1.016 1.5008 1.0811 1.0814 1.0801 1.0818 1.5007 1.0805 1.0813 1.0836 1.0776 1.5281 1.5279 1.0985 1.5252 1.0978 1.0966 1.5251 1.0951 1.0982 1.527 1.0957 1.0969 1.527 1.0969 1.0959 1.0958 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 2 5 5 6 12 1 1 1 1 1 1 18 5 5 9 9 19 5 5 8 8 21 6 6 11 11 23 6 6 10 10 25 3 3 3 13 13 14 12 12 12 15 15 29 12 12 12 16 16 31 13 13 13 17 17 33 14 14 14 17 17 35 15 15 15 16 16 37 3 3 4 1 1 1 1 1 1 3 5 5 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 5 6 7 6 7 7 18 8 9 10 11 18 27 27 19 20 19 20 20 21 22 21 22 22 23 24 23 24 24 25 26 25 26 26 13 14 28 14 28 28 15 29 30 29 30 30 16 31 32 31 32 32 17 33 34 33 34 34 17 35 36 35 36 36 16 37 38 37 38 38 4 7 7 114.2941 114.6704 111.3137 105.3129 104.7833 105.5951 116.0821 116.3987 116.5521 116.399 116.5568 123.0637 119.2665 117.6669 115.6728 118.0666 118.0733 117.9556 116.0192 119.2781 115.5088 118.2606 117.8716 115.3558 117.8123 115.647 118.6733 117.9971 115.7629 115.0653 123.6219 117.4796 117.4318 113.6802 109.6058 109.6192 108.3917 111.6108 107.9367 109.6068 111.591 109.6078 109.7627 109.9104 110.122 105.6764 111.59 111.8309 109.5333 108.3905 109.7406 105.5683 111.5849 109.6876 109.424 109.6672 109.4106 106.9534 111.5934 109.4375 109.7028 109.4324 109.5972 106.9646 111.7416 109.6558 109.3572 109.6562 109.3659 106.9434 124.6079 110.2462 125.1458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2 2 6 6 7 7 2 2 5 5 7 7 2 2 5 5 6 6 18 18 18 12 12 1 1 1 1 1 1 1 1 1 1 27 27 19 19 20 20 23 23 24 24 3 3 3 14 14 14 28 28 28 3 3 3 13 13 13 28 28 28 12 12 12 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 13 13 13 33 33 33 34 34 34 14 14 14 35 35 35 36 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 18 18 8 8 9 9 10 10 11 11 18 18 18 18 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 8 9 8 9 8 9 10 11 10 11 10 11 18 27 18 27 18 27 13 14 28 4 7 19 20 21 22 23 24 25 26 3 4 3 4 21 22 21 22 25 26 25 26 15 29 30 15 29 30 15 29 30 16 31 32 16 31 32 16 31 32 17 33 34 17 33 34 17 33 34 17 35 36 17 35 36 17 35 36 16 37 38 16 37 38 16 37 38 15 37 38 15 37 38 15 37 38 66.7534 -3.4944 -60.0023 -130.2501 -171.1353 118.6169 53.4803 123.7248 -179.9944 -109.7499 -69.4402 0.8043 -25.9677 153.3958 -150.0033 29.3601 99.0665 -81.57 178.5859 -58.5919 61.0082 -30.0074 149.9361 143.7815 -0.1084 0.0501 -144.1942 -0.8808 -143.858 144.4562 -3.0507 -179.9362 0.007 0.6908 -179.366 -146.4312 0.1089 1.3373 147.8775 -148.8735 -7.6106 -0.4653 140.7977 176.0245 54.0343 -61.6099 54.3907 -67.5995 176.7564 -66.1137 171.8961 56.2519 -176.0178 62.3788 -54.2942 -54.3918 -175.9952 67.3318 65.1299 -56.4735 -173.1465 -54.2764 -176.0096 66.9537 67.5392 -54.1941 -171.2308 -176.4356 61.8312 -55.2055 54.2875 -66.9848 175.9483 177.8619 56.5897 -60.4772 -67.3162 171.4115 54.3446 54.2647 176.0665 -66.9661 176.0097 -62.1884 54.779 -66.9731 54.8287 171.7961 -54.271 -176.0727 66.9546 67.0042 -54.7975 -171.7702 -175.993 62.2054 -54.7673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 228 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= 11628 NPrTT= 57728 LenC2= 10203 LenP2D= 32145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.75D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00586 0.00593 0.00614 0.00697 0.00909 0.01793 0.01842 0.01984 0.02022 0.02149 0.02286 0.02446 0.02516 0.02604 0.03431 0.03643 0.03702 0.03807 0.03906 0.04061 0.04156 0.04323 0.04468 0.04521 0.04728 0.04832 0.04894 0.04919 0.05360 0.05565 0.05651 0.06025 0.06066 0.06692 0.07498 0.07939 0.07968 0.08112 0.08136 0.08169 0.08201 0.08356 0.08815 0.09694 0.10517 0.10724 0.12015 0.12053 0.12203 0.12286 0.12423 0.12586 0.14168 0.14333 0.15958 0.15990 0.16133 0.16232 0.17434 0.17550 0.18403 0.18461 0.19091 0.21609 0.22577 0.24633 0.25136 0.25401 0.27708 0.28160 0.28277 0.28531 0.29623 0.29789 0.29829 0.30642 0.31362 0.33354 0.33562 0.33860 0.33898 0.33968 0.34021 0.34024 0.34049 0.34098 0.34149 0.34164 0.34189 0.34298 0.34926 0.35348 0.35588 0.35791 0.35837 0.35860 0.35946 0.36002 0.36245 0.38100 0.38844 0.41288 0.43369 0.45342 0.49134 0.50098 0.70168 0.92017 RFO step: Lambda=-1.84643431D-06. 1 2 3 0.00222927 0.00000643 0.00000000 0.00000474 0.00000422 0.00000422 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 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.01915 3.38685 3.33825 3.37277 2.84392 2.63455 2.38187 2.86537 2.88495 2.85829 2.84993 2.62044 1.93502 2.86142 2.06669 2.07139 2.07275 2.06629 2.87529 2.07023 2.06673 2.06751 2.07086 2.89855 2.90739 2.09199 2.92914 2.09320 2.08860 2.92966 2.08844 2.09391 2.92482 2.09056 2.09641 2.92399 2.09616 2.09049 2.09140 2.09653 2.04551 1.98910 2.02474 1.78624 1.64453 1.93403 2.03098 2.04300 2.02619 2.12532 2.18058 2.15297 2.05269 2.07183 1.98439 2.05857 2.09755 2.05342 2.01518 2.04141 1.98570 2.04884 2.09477 2.03241 2.05105 1.98776 2.03818 2.09575 2.03445 1.99003 2.06357 2.10103 2.04420 2.01738 1.85047 1.91749 1.87243 1.96226 1.94061 1.91735 1.92329 1.89820 1.91607 1.91474 1.93566 1.87492 1.92178 1.91652 1.89718 1.92832 1.91523 1.88416 1.94377 1.91094 1.91068 1.92746 1.90704 1.86212 1.94213 1.90797 1.91255 1.90762 1.92901 1.86276 1.93999 1.92143 1.90645 1.92207 1.90648 1.86580 2.18942 1.91916 2.17453 1.02338 -0.15653 -1.16613 -2.34603 -3.12765 1.97563 0.99846 2.29163 -3.05871 -1.76554 -1.32332 -0.03015 -1.05118 1.97429 3.08360 -0.17412 1.25247 -2.00524 2.67705 -1.48164 0.60196 -0.02316 3.10627 2.47216 0.03137 -0.00093 -2.45078 0.14994 -2.31914 2.40028 -0.05878 2.92766 -0.22597 -0.09661 3.03294 -2.64135 0.00268 -0.02308 2.62095 -2.62571 -0.01416 0.00271 2.61426 3.08457 0.98511 -1.06171 0.98901 -1.11045 3.12592 -1.16906 3.01466 0.96784 -3.04699 1.10915 -0.94848 -0.99069 -3.11774 1.10782 1.18028 -0.94676 -3.00439 -0.96570 -3.10241 1.14512 1.12377 -1.01294 -3.04859 -3.09103 1.05545 -0.98021 0.96797 -1.14072 3.10666 3.08798 0.97929 -1.05651 -1.11962 3.05488 1.01907 0.96434 3.09891 -1.14057 3.09150 -1.05711 0.98659 -1.14861 0.98596 3.02967 -0.96596 -3.10016 1.13893 1.14294 -0.99127 -3.03536 -3.09513 1.05385 -0.99024 -0.00026 -0.00002 -0.00024 -0.00001 0.00016 -0.00001 0.00010 -0.00002 -0.00004 -0.00032 -0.00010 0.00001 0.00005 0.00011 0.00010 0.00009 0.00012 0.00011 0.00024 0.00009 0.00013 0.00006 0.00019 0.00002 -0.00002 0.00009 0.00009 0.00011 0.00008 0.00013 0.00017 0.00011 0.00014 0.00006 0.00008 0.00015 0.00010 0.00006 0.00008 0.00010 0.00002 -0.00003 -0.00002 0.00003 -0.00007 0.00008 -0.00005 0.00007 -0.00003 -0.00009 -0.00015 -0.00001 -0.00010 0.00011 -0.00002 0.00004 0.00004 0.00001 -0.00004 0.00006 -0.00004 0.00011 -0.00002 -0.00007 0.00003 0.00001 -0.00001 0.00012 -0.00008 0.00004 0.00003 0.00008 0.00004 -0.00006 -0.00011 0.00002 0.00004 0.00008 0.00001 -0.00005 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00005 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00004 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00005 -0.00005 0.00000 0.00004 -0.00004 0.00004 -0.00004 -0.00002 -0.00010 -0.00003 0.00009 -0.00001 0.00011 -0.00006 0.00006 -0.00002 0.00000 0.00001 0.00004 0.00000 0.00002 -0.00003 0.00002 0.00000 -0.00003 -0.00007 0.00000 0.00002 0.00002 0.00010 -0.00004 0.00006 -0.00007 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0.00035 0.00030 0.00032 0.00038 0.00033 -0.00045 -0.00045 -0.00050 -0.00038 -0.00038 -0.00043 -0.00020 -0.00019 -0.00024 -0.00050 0.00041 -0.00238 -0.00031 0.00029 0.00054 -0.00015 0.00001 0.00002 -0.00256 -0.00149 -0.00011 0.00006 0.00031 0.00020 0.00019 0.00028 0.00025 0.00138 0.00027 0.00031 0.00014 0.00049 0.00014 -0.00005 0.00023 0.00018 0.00026 0.00018 0.00041 0.00035 0.00028 0.00037 0.00015 0.00019 0.00035 0.00024 0.00015 0.00019 0.00023 0.00046 -0.00020 -0.00005 0.00058 -0.00083 0.00005 -0.00047 0.00059 -0.00049 0.00301 0.00166 0.00035 -0.00104 0.00094 -0.00038 0.00025 0.00017 0.00011 -0.00009 0.00024 -0.00010 0.00048 0.00024 -0.00055 0.00037 0.00027 -0.00019 0.00116 -0.00085 0.00105 -0.00036 0.00096 -0.00058 -0.00026 -0.00081 0.00044 0.00031 0.00018 0.00008 -0.00019 -0.00014 0.00007 -0.00007 0.00011 0.00013 -0.00011 -0.00031 -0.00007 -0.00005 0.00029 0.00001 0.00013 -0.00008 -0.00005 0.00001 0.00018 0.00001 -0.00006 0.00002 -0.00010 -0.00021 0.00008 0.00026 -0.00006 -0.00011 0.00011 -0.00007 0.00017 -0.00003 -0.00008 0.00012 -0.00028 0.00015 -0.00097 -0.00113 -0.00146 -0.00161 -0.00139 -0.00154 0.00063 0.00484 0.00151 0.00572 0.00085 0.00505 -0.00083 0.00181 -0.00083 0.00180 -0.00112 0.00151 0.00332 0.00329 0.00349 -0.00249 -0.00281 0.00048 0.00082 0.00052 0.00128 0.00215 0.00278 -0.00442 -0.00494 -0.00121 -0.00153 -0.00375 -0.00407 -0.00052 -0.00031 -0.00018 0.00003 0.00078 0.00093 0.00077 0.00093 0.00051 0.00042 0.00054 0.00039 0.00030 0.00042 0.00046 0.00036 0.00049 0.00029 0.00018 0.00009 -0.00031 -0.00043 -0.00052 -0.00023 -0.00034 -0.00043 -0.00011 -0.00024 -0.00014 -0.00004 -0.00017 -0.00007 -0.00002 -0.00015 -0.00005 0.00017 0.00012 0.00036 0.00006 0.00001 0.00026 0.00041 0.00036 0.00061 0.00008 0.00030 0.00023 0.00008 0.00030 0.00022 0.00011 0.00033 0.00026 -0.00016 -0.00034 -0.00033 -0.00022 -0.00040 -0.00039 -0.00009 -0.00027 -0.00026 3.01865 3.38726 3.33587 3.37247 2.84420 2.63509 2.38172 2.86539 2.88497 2.85573 2.84844 2.62033 1.93508 2.86173 2.06690 2.07158 2.07303 2.06654 2.87666 2.07050 2.06704 2.06766 2.07135 2.89870 2.90733 2.09222 2.92932 2.09346 2.08878 2.93007 2.08879 2.09419 2.92519 2.09070 2.09660 2.92434 2.09640 2.09063 2.09160 2.09676 2.04598 1.98890 2.02469 1.78682 1.64370 1.93408 2.03051 2.04359 2.02569 2.12834 2.18224 2.15332 2.05165 2.07278 1.98401 2.05882 2.09772 2.05353 2.01509 2.04165 1.98560 2.04932 2.09501 2.03186 2.05142 1.98803 2.03799 2.09692 2.03360 1.99108 2.06321 2.10199 2.04361 2.01712 1.84967 1.91793 1.87274 1.96243 1.94068 1.91715 1.92315 1.89827 1.91600 1.91485 1.93579 1.87481 1.92147 1.91645 1.89713 1.92861 1.91525 1.88429 1.94369 1.91088 1.91069 1.92764 1.90705 1.86206 1.94215 1.90787 1.91235 1.90770 1.92927 1.86270 1.93988 1.92154 1.90638 1.92224 1.90646 1.86572 2.18954 1.91889 2.17468 1.02240 -0.15765 -1.16759 -2.34765 -3.12904 1.97409 0.99910 2.29647 -3.05720 -1.75982 -1.32247 -0.02509 -1.05201 1.97609 3.08277 -0.17231 1.25135 -2.00373 2.68037 -1.47835 0.60545 -0.02565 3.10346 2.47264 0.03220 -0.00041 -2.44950 0.15209 -2.31636 2.39587 -0.06372 2.92644 -0.22750 -0.10036 3.02887 -2.64188 0.00236 -0.02326 2.62098 -2.62493 -0.01323 0.00349 2.61519 3.08508 0.98552 -1.06117 0.98941 -1.11015 3.12634 -1.16861 3.01502 0.96833 -3.04670 1.10933 -0.94839 -0.99101 -3.11816 1.10731 1.18005 -0.94710 -3.00482 -0.96581 -3.10265 1.14498 1.12374 -1.01310 -3.04866 -3.09104 1.05530 -0.98026 0.96813 -1.14061 3.10702 3.08805 0.97931 -1.05625 -1.11921 3.05524 1.01968 0.96442 3.09921 -1.14034 3.09158 -1.05681 0.98681 -1.14849 0.98630 3.02992 -0.96612 -3.10050 1.13861 1.14272 -0.99167 -3.03574 -3.09522 1.05358 -0.99050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000321 0.000067 0.008608 0.002232 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.647008e-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 1 1 1 3 3 4 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 2 5 6 7 12 18 18 8 9 10 11 18 27 9 19 20 21 22 11 23 24 25 26 13 14 28 15 29 30 16 31 32 17 33 34 17 35 36 37 38 1.5977 1.7922 1.7665 1.7848 1.5049 1.3941 1.2604 1.5163 1.5267 1.5125 1.5081 1.3867 1.024 1.5142 1.0936 1.0961 1.0969 1.0934 1.5215 1.0955 1.0937 1.0941 1.0959 1.5338 1.5385 1.107 1.55 1.1077 1.1052 1.5503 1.1052 1.108 1.5477 1.1063 1.1094 1.5473 1.1092 1.1062 1.1067 1.1094 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 2 5 5 6 12 1 1 1 1 1 1 18 5 5 9 9 19 5 5 8 8 21 6 6 11 11 23 6 6 10 10 25 3 3 3 13 13 14 12 12 12 15 15 29 12 12 12 16 16 31 13 13 13 17 17 33 14 14 14 17 17 35 15 15 15 16 16 37 3 3 4 1 1 1 1 1 1 3 5 5 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 5 6 7 6 7 7 18 8 9 10 11 18 27 27 19 20 19 20 20 21 22 21 22 22 23 24 23 24 24 25 26 25 26 26 13 14 28 14 28 28 15 29 30 29 30 30 16 31 32 31 32 32 17 33 34 33 34 34 17 35 36 35 36 36 16 37 38 37 38 38 4 7 7 117.1992 113.9669 116.0092 102.344 94.2245 110.8117 116.3666 117.0555 116.0919 121.7721 124.938 123.356 117.6106 118.7072 113.697 117.9473 120.1808 117.6526 115.4615 116.9644 113.7724 117.3897 120.0215 116.4483 117.5166 113.8904 116.7792 120.0779 116.5654 114.0204 118.234 120.3801 117.1239 115.5872 106.0243 109.8641 107.2823 112.429 111.1887 109.8558 110.1964 108.7589 109.7826 109.7063 110.9051 107.4249 110.1101 109.8084 108.7004 110.4849 109.7346 107.9545 111.3697 109.4887 109.4737 110.4353 109.2651 106.6915 111.2758 109.3185 109.5812 109.2985 110.5244 106.7284 111.1531 110.09 109.2317 110.1267 109.2335 106.9026 125.4447 109.9599 124.5914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 6 6 7 7 2 2 5 5 7 7 2 2 5 5 6 6 18 18 18 12 12 1 1 1 1 1 1 1 1 1 1 27 27 19 19 20 20 23 23 24 24 3 3 3 14 14 14 28 28 28 3 3 3 13 13 13 28 28 28 12 12 12 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 13 13 13 33 33 33 34 34 34 14 14 14 35 35 35 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 18 18 8 8 9 9 10 10 11 11 18 18 18 18 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 8 9 8 9 8 9 10 11 10 11 10 11 18 27 18 27 18 27 13 14 28 4 7 19 20 21 22 23 24 25 26 3 4 3 4 21 22 21 22 25 26 25 26 15 29 30 15 29 30 15 29 30 16 31 32 16 31 32 16 31 32 17 33 34 17 33 34 17 33 34 17 35 36 17 35 36 17 35 36 16 37 38 16 37 38 16 37 38 15 37 38 15 37 38 15 37 58.6352 -8.9685 -66.8142 -134.4178 -179.2012 113.1951 57.2077 131.3008 -175.2509 -101.1578 -75.8204 -1.7272 -60.2283 113.1184 176.6772 -9.9761 71.7612 -114.8921 153.3837 -84.8917 34.4898 -1.3272 177.976 141.6443 1.7975 -0.0531 -140.4191 8.5907 -132.8772 137.5261 -3.3681 167.7423 -12.9472 -5.5356 173.7749 -151.3384 0.1533 -1.3225 150.1692 -150.4419 -0.8113 0.1555 149.7861 176.7328 56.4425 -60.8315 56.6663 -63.624 179.102 -66.9824 172.7273 55.4534 -174.5799 63.5496 -54.3437 -56.7626 -178.6331 63.4735 67.6253 -54.2452 -172.1386 -55.3305 -177.7549 65.6105 64.3874 -58.037 -174.6716 -177.1028 60.4727 -56.1618 55.4604 -65.3587 177.9983 176.9285 56.1094 -60.5336 -64.1494 175.0315 58.3885 55.2526 177.5547 -65.3499 177.13 -60.5679 56.5275 -65.8104 56.4916 173.5871 -55.3454 -177.6262 65.256 65.4854 -56.7954 -173.9131 -177.338 60.3812 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 253.10976099999982 AuxInfo=1/0/N:17,15,16,13,14,8,9,10,11,12,18,7,5,6,4,2,3,1/E:(2,3)(4,5)(6,7,8,9)(13,14)/CRV:11.3,15.1,16.1,18.4/rA:38P4O1OO1NNNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;s5;s5s8;s6;s6s10;s3;s12;s12;s13;s14;s15s16;s3s4s7;s8;s8;s9;s9;s10;s10;s11;s11;s7;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.509912 0.000000 3.904285 4.421840 0.000000 3.056919 2.835251 2.299030 0.000000 1.660543 2.664643 4.858093 4.493831 0.000000 1.660589 2.670301 4.672032 3.881093 2.640343 0.000000 1.723058 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8.978018 3.963877 3.517874 3.517109 2.190234 2.190316 1.106722 6.376923 12.211674 12.042531 11.149467 11.321018 8.574209 10.261952 9.718041 7.949517 7.697513 4.232555 3.848811 4.365094 4.360196 3.846390 2.539954 2.497464 2.500012 2.540230 0.000000 8.393303 9.107836 4.495603 6.028178 9.115873 8.923477 6.685405 10.625515 10.090719 8.829977 8.243850 3.381952 2.839027 2.836315 2.181189 2.180825 1.109438 5.670529 11.084606 11.147818 10.265364 10.184157 8.235659 9.837640 8.915276 7.165684 6.605021 4.090993 2.668599 3.851651 3.847835 2.663546 2.502306 3.093403 3.093507 2.504601 1.780355 0.000000 0.8135157 0.1642468 0.1489749 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= 219 219 219 219 219 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 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= 11628 NPrTT= 57728 LenC2= 9983 LenP2D= 31025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.98D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 218 218 218 218 218 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1160.47149125829 -1160.05214603077 0.419345227521 -1160.79170330990 -0.739557279125 -1160.95196158727 -0.160258277375 -1161.05154755438 -0.099585967111 -1161.06474961764 -0.013202063257 -1161.06743010150 -0.002680483858 -1161.06776149993 -0.000331398433 -1161.06778256401 -0.000021064076 -1161.06778682348 -0.000004259472 -1161.06790109754 -0.000114274063 -1161.06789871203 0.000002385510 -1161.06790182289 -0.000003110861 -1161.06790179365 0.000000029245 -1161.06790184788 -0.000000054232 -1161.06790185129 -0.000000003410 -1161.06790185163 -0.000000000342 -1161.06790185168 -0.000000000053 -1161.06790185 18 1.158165762128e+03 -5.905571615340e+03 1.996357716415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956821. IVT= 177770 IEndB= 177770 NGot= 4160749568 MDV= 3819797128 LenX= 3819797128 LenY= 3819744703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.29375083e-01 -6.08771095e-01 -1.75091311e+00 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 15 8 8 8 7 7 7 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 -0.024794250 0.021316553 -0.008899302 0.015426990 0.008251800 0.086665293 0.013806341 0.019028831 -0.035332976 -0.006055899 -0.012986179 0.036471230 -0.005620791 0.013184849 -0.042739658 0.023868206 -0.022107028 -0.020564627 -0.005581723 0.015596020 -0.016783655 0.025877744 -0.004064100 -0.004172448 0.020649995 0.022362888 0.003380104 -0.010850579 -0.023026290 0.010580789 -0.014569034 -0.036048217 -0.022464472 -0.030347242 -0.007513212 0.014460995 0.008015026 0.007041528 -0.005741850 0.000710026 -0.008168227 0.000656970 -0.002360405 -0.000400020 0.000946897 -0.003117296 -0.002143091 -0.000505985 -0.004603325 -0.001963797 0.000442068 0.009833921 0.007092952 -0.007449933 0.003956420 -0.003308674 -0.008072151 0.003017934 -0.007550040 0.006096157 -0.003632192 -0.001037079 0.010729634 -0.000256707 0.008092332 -0.003928357 -0.006756261 0.003271021 0.008581154 0.004801798 -0.006344707 0.004749864 0.002439140 -0.003930710 -0.006573393 -0.004978959 0.011462800 -0.001220277 -0.002365697 0.004437370 -0.004943745 -0.001103478 -0.000710110 0.008366574 0.002142780 -0.003542448 -0.006514961 0.001514007 0.006532880 0.001865256 0.005305895 0.001113045 0.005904152 -0.000441575 0.000694135 -0.009402876 -0.004406421 0.004184184 -0.003501442 -0.002444426 0.002269971 0.007265473 -0.001314595 0.001133616 0.007540258 0.000312626 -0.007142182 0.000694958 -0.006951353 -0.002734079 0.001095073 0.000873359 -0.002346587 -0.007680791 0.086665293 0.014513256 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1161.12901450465 -1161.12908353803 -0.000069033377 -1161.12906901652 0.000014521508 -1161.12908960233 -0.000020585815 -1161.12909015777 -0.000000555435 -1161.12909022596 -0.000000068193 -1161.12909023598 -0.000000010021 -1161.12909023672 -0.000000000742 -1161.12909023681 -0.000000000087 -1161.12909023686 -0.000000000052 -1161.12909024 10 1.156196129785e+03 -5.766040724070e+03 1.928164227259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956821. IVT= 177770 IEndB= 177770 NGot= 4160749568 MDV= 3819797128 LenX= 3819797128 LenY= 3819744703 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= 26106 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 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 -76.485410 -18.803142 -18.754226 -18.729902 -14.034341 -14.024075 -14.023624 -10.055878 -9.958443 -9.944144 -9.943255 -9.942340 -9.937972 -9.898591 -9.898283 -9.898069 -9.897300 -9.895466 -6.456097 -4.672876 -4.672016 -4.671391 -1.012228 -0.932396 -0.912795 -0.885854 -0.863355 -0.837438 -0.758695 -0.685001 -0.676075 -0.665634 -0.605362 -0.580074 -0.567121 -0.564936 -0.555537 -0.535374 -0.520817 -0.503331 -0.493636 -0.471976 -0.463615 -0.442212 -0.433934 -0.427817 -0.413855 -0.400642 -0.393711 -0.387729 -0.368829 -0.359896 -0.349871 -0.345787 -0.341268 -0.340017 -0.334822 -0.331671 -0.324145 -0.308928 -0.306122 -0.300555 -0.298664 -0.284846 -0.280223 -0.275320 -0.261933 -0.250039 -0.248238 -0.234969 -0.225229 -0.216556 -0.208553 -0.027957 -0.022522 0.012166 0.022592 0.034598 0.055252 0.059535 0.064105 0.076988 0.087739 0.096475 0.097504 0.100741 0.107823 0.108154 0.113911 0.121580 0.123453 0.125548 0.130606 0.136482 0.145826 0.159004 0.169349 0.179354 0.182189 0.183958 0.185880 0.191770 0.199164 0.205794 0.206240 0.209165 0.213534 0.219520 0.221643 0.224690 0.237789 0.241319 0.251093 0.259458 0.260312 0.275591 0.277906 0.285653 0.293671 0.297267 0.300179 0.303424 0.318040 0.319969 0.329934 0.333405 0.344419 0.345771 0.356441 0.364679 0.368346 0.370626 0.387984 0.392909 0.393747 0.395335 0.412226 0.422613 0.428486 0.441545 0.459769 0.466953 0.476374 0.486518 0.501851 0.512700 0.515319 0.531675 0.541024 0.556826 0.587389 0.594183 0.618979 0.631159 0.647847 0.671010 0.686889 0.699675 0.707568 0.753770 0.769709 0.778385 0.788281 0.809578 0.819907 0.843742 0.852491 0.865705 0.872391 0.873468 0.901186 0.906701 0.927348 0.938154 0.955140 0.964960 0.969590 0.994905 0.998742 1.027355 1.045767 1.057333 1.082937 1.097838 1.105242 1.108832 1.110364 1.134430 1.142059 1.171395 1.183151 1.191799 1.207179 1.214019 1.227934 1.251616 1.283990 1.302211 1.349907 1.382383 1.403607 1.443832 1.474887 1.628940 1.698813 1.777653 4.705637 4.720813 4.783694 6.279036 22.360568 22.438472 22.451372 22.460654 22.568744 22.581453 22.583601 22.596925 22.649899 22.662173 22.678930 31.461312 31.465918 31.520271 41.523555 41.537515 41.548601 166.648939 106.133098 29.115728 29.117390 29.118739 22.044309 22.047216 22.046746 15.959287 15.959723 15.957696 15.957905 15.957306 15.957553 15.958573 15.958491 15.956816 15.956922 15.958484 15.607128 14.673480 14.671387 14.674565 2.417975 2.728554 2.009533 1.761641 2.384467 2.245259 1.383273 1.690399 1.412335 1.835773 1.785102 1.773734 1.397742 1.406849 1.387149 1.647873 1.658918 1.122667 1.599274 1.256786 1.498619 1.086218 1.102797 1.316315 1.536087 1.411940 1.253854 1.594185 1.731042 1.758458 1.414535 1.084750 1.140649 1.262073 1.533089 1.520247 1.613605 1.728461 1.136432 1.592460 1.619418 1.327414 1.405251 1.405359 1.846284 1.949506 2.153858 2.380382 2.196653 1.802991 2.001295 2.718527 2.673835 2.259937 2.185366 2.023684 1.825342 1.679243 1.579436 1.423124 1.590518 1.219454 1.347259 1.181348 1.112716 1.130240 1.354755 1.508702 1.528966 1.346337 1.208202 1.328542 1.702883 1.615560 1.444019 1.354476 1.536648 1.646515 1.326963 1.618263 1.579108 1.166869 1.223297 1.091809 1.201336 1.361929 1.143221 1.185705 1.429429 1.353989 1.633716 1.845649 1.756472 1.164322 1.301807 1.332991 1.384538 1.695617 1.697811 1.614377 1.622720 1.799594 1.655205 1.678030 2.059039 2.339602 1.559355 1.630208 1.614383 1.762259 2.391837 2.032530 2.282344 2.336311 1.662088 2.553980 2.175716 2.608388 2.367374 2.390256 2.634478 2.271801 2.527366 2.448491 2.512510 2.216065 2.570625 2.081489 2.108355 2.203524 2.217820 2.333630 2.036427 2.319250 2.069434 1.834775 2.062601 2.470558 2.680285 2.527393 2.668897 2.634499 2.689584 2.830589 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74225 1.22732 0.95417 1.02698 1.02656 0.29384 1.82813 1.83036 1.83115 0.16661 0.16553 0.16453 0.53494 0.56930 0.58671 0.36277 0.27262 0.14413 1.13272 0.85903 0.96599 1.00963 1.17161 1.15324 0.98523 0.47220 0.46109 0.36507 1.13239 0.85930 0.94762 0.90800 0.97552 1.22651 1.21720 0.18672 0.43026 0.41979 1.13251 0.85920 0.97021 0.86298 1.28668 1.05219 1.04761 0.44655 0.33517 0.29765 1.15990 0.83024 0.86633 0.92579 0.90770 0.92154 1.05560 0.18334 0.20495 0.41154 1.15977 0.83038 0.85587 0.91197 1.09937 0.86090 0.96139 0.41149 0.10389 0.22545 1.15919 0.83110 0.80655 0.83574 0.94561 1.12427 1.04034 0.22561 0.44421 0.35166 1.17433 0.81433 0.75473 0.59439 0.76423 0.88220 0.98416 0.06704 0.10956 0.22149 1.17434 0.81430 0.75293 0.60744 0.81599 0.82733 0.98627 0.11502 0.06885 0.25655 1.17435 0.81430 0.75605 0.60777 0.92679 0.83280 0.86647 0.18517 0.15421 0.07527 1.17434 0.81432 0.75526 0.60196 0.90500 0.83433 0.89048 0.17238 0.14490 0.09207 1.17450 0.81401 0.74770 0.55685 0.68616 0.90624 0.93356 -0.03625 0.03213 0.14074 1.17427 0.81420 0.72389 0.63362 0.86423 0.88361 0.92096 0.07698 0.15105 0.20070 1.17428 0.81421 0.72478 0.62448 0.87896 0.88445 0.90438 0.10740 0.14358 0.17264 1.17430 0.81427 0.72279 0.62611 0.86042 0.88960 0.90374 0.10245 0.12243 0.18031 1.17430 0.81426 0.72258 0.63126 0.84872 0.89157 0.91356 0.06954 0.13758 0.19532 1.17430 0.81429 0.72304 0.62713 0.89730 0.85388 0.90251 0.15021 0.06151 0.18418 1.17453 0.81431 0.80431 0.11881 0.83174 0.80755 0.82304 0.03266 0.11574 0.11265 0.51390 0.23781 0.51001 0.22773 0.50639 0.21062 0.51426 0.23552 0.50520 0.19999 0.51446 0.24118 0.51367 0.23855 0.51117 0.23556 0.47770 0.14796 0.51240 0.24739 0.51156 0.28331 0.51329 0.26840 0.51334 0.25956 0.51125 0.28751 0.51476 0.27811 0.51301 0.28753 0.51278 0.28560 0.51452 0.27947 0.51476 0.28067 0.51305 0.29575 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 P O O O N N N 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 1.272109 -0.575826 -0.303317 -0.290756 -0.466932 -0.420476 -0.764276 -0.366474 -0.418993 -0.393169 -0.385050 0.044354 -0.443526 -0.429159 -0.396432 -0.398682 -0.388354 0.364646 0.248293 0.262255 0.282987 0.250217 0.294813 0.244365 0.247778 0.253276 0.374340 0.240212 0.205124 0.218312 0.227102 0.201235 0.207135 0.199458 0.201627 0.206015 0.204570 0.191200 0.00000 -7.16186560e-01 -2.30866396e-01 -1.45778635e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8204 -0.5868 -3.7053 4.1698 -99.4841 -106.8199 -122.7469 -0.8665 -8.6636 -3.0629 10.1995 2.8638 -13.0633 -0.8665 -8.6636 -3.0629 -35.8136 22.3115 -12.7172 10.5866 24.5989 -29.5108 -29.2599 4.9535 -3.5031 -17.6446 -7486.5985 -1279.7579 -572.7898 122.3355 -172.9120 33.4303 77.5737 -71.8670 69.6900 -1469.0237 -1431.9370 -295.9764 -19.4854 -12.8697 -0.0962 0 -1161.1290902 6.408E-9 9.717E-5 7.5831024,2.1291284,-9.7122308,-0.644195,-6.4411619,-2.277226 C01 [X(C11H20N3O3P1)] -0.7161866 -0.2308664 -1.4577863 @ 0.000044905 -0.000142727 0.000096203 -0.000031501 -0.000103722 -0.000235917 0.000151831 0.000199704 -0.000092493 0.000008857 -0.000103528 0.000051791 0.000121687 -0.000030389 0.000025297 -0.000270232 -0.000138016 0.000375593 -0.000126430 0.000099400 0.000045601 -0.000076311 0.000012235 -0.000032447 -0.000047031 -0.000118028 0.000035517 0.000159437 0.000282443 -0.000184781 0.000203107 0.000027088 -0.000158797 -0.000185681 -0.000175548 0.000011327 0.000076918 0.000016776 -0.000009316 0.000011782 0.000052283 0.000047683 0.000023381 0.000011310 0.000013767 -0.000059748 -0.000000091 -0.000014142 -0.000050877 -0.000013138 0.000022367 -0.000023288 0.000043894 0.000029933 0.000026522 -0.000064209 -0.000083720 0.000076375 -0.000051560 0.000044411 -0.000037549 0.000110791 0.000088566 -0.000051510 0.000104333 -0.000044444 -0.000048759 -0.000024309 0.000098218 0.000098022 -0.000008667 0.000152454 -0.000025581 -0.000009550 -0.000118983 -0.000151945 0.000096530 -0.000076953 0.000104666 -0.000049165 -0.000092491 -0.000017582 -0.000043890 0.000088777 0.000016060 0.000039611 -0.000102303 0.000043693 0.000065132 0.000034373 0.000134013 -0.000097206 0.000041788 0.000016475 0.000028072 -0.000112367 -0.000014946 0.000067144 0.000000835 -0.000013422 -0.000003882 0.000085057 0.000001521 -0.000021681 0.000090593 0.000007900 -0.000067761 -0.000026463 -0.000088635 -0.000005936 -0.000000056 -0.000006126 0.000016257 -0.000094479 253.10976099999982 AuxInfo=1/0/N:17,15,16,13,14,8,9,10,11,12,18,7,5,6,4,2,3,1/E:(2,3)(4,5)(6,7,8,9)(13,14)/CRV:11.3,15.1,16.1,18.4/rA:38P4O1OO1NNNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;s5;s5s8;s6;s6s10;s3;s12;s12;s13;s14;s15s16;s3s4s7;s8;s8;s9;s9;s10;s10;s11;s11;s7;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000051118 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C11H20N3O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.10976099999982 0 1 AuxInfo=1/0/N:17,15,16,13,14,8,9,10,11,12,18,7,5,6,4,2,3,1/E:(2,3)(4,5)(6,7,8,9)(13,14)/CRV:11.3,15.1,16.1,18.4/rA:38P4O1OO1NNNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;s5;s5s8;s6;s6s10;s3;s12;s12;s13;s14;s15s16;s3s4s7;s8;s8;s9;s9;s10;s10;s11;s11;s7;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20238.inp" -scrdir="/scratch/" chk=000051118-Freq.chk nprocshared=8 mem=31GB #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 000051118 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 31 16 16 16 14 14 14 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 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 2 2 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 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| 0.000396 0.000109 0.118555 0.027371 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.617419e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1520.5512957033 228 524 228 73 73 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 0 253.10976099999982 AuxInfo=1/0/N:17,15,16,13,14,8,9,10,11,12,18,7,5,6,4,2,3,1/E:(2,3)(4,5)(6,7,8,9)(13,14)/CRV:11.3,15.1,16.1,18.4/rA:38P4O1OO1NNNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;s5;s5s8;s6;s6s10;s3;s12;s12;s13;s14;s15s16;s3s4s7;s8;s8;s9;s9;s10;s10;s11;s11;s7;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.597666 0.000000 3.980649 4.682388 0.000000 3.129318 3.544705 2.360174 0.000000 1.792244 2.895225 4.814446 4.664855 0.000000 1.766526 2.822419 4.881305 3.524980 2.772442 0.000000 1.784795 2.870348 2.277363 2.344379 2.620860 2.923446 0.000000 2.825502 3.487620 6.310121 5.922529 1.516290 3.338224 4.077774 0.000000 2.819498 3.201793 5.743973 5.725074 1.526651 4.030249 3.702065 1.514197 0.000000 2.867432 3.473884 5.157681 3.250811 4.229125 1.512540 3.688783 4.799246 5.433927 0.000000 2.906284 4.098230 4.743468 3.418038 3.809445 1.508119 3.293095 4.551343 5.246608 1.521537 0.000000 5.251042 5.778576 1.504935 2.812028 6.266838 5.961911 3.668822 7.743806 7.202067 5.911028 5.618717 0.000000 6.318727 6.751332 2.427331 4.212408 7.120102 7.258942 4.660964 8.615133 7.860340 7.349662 7.022474 1.533848 0.000000 5.908579 6.679255 2.491056 3.366540 6.883404 6.221736 4.367309 8.341570 8.026585 6.009468 5.506693 1.538522 2.553525 0.000000 7.681665 8.040662 3.818688 5.211906 8.600286 8.486351 6.072881 10.091776 9.374780 8.375225 8.114177 2.529215 1.550036 2.986517 0.000000 7.347417 7.979098 3.859632 4.554433 8.405335 7.617612 5.850361 9.859120 9.514408 7.226872 6.844378 2.531934 2.987536 1.550310 2.553056 0.000000 8.165677 8.729037 4.316978 5.542234 9.082860 8.690669 6.537912 10.581912 10.046029 8.461271 8.055082 2.962699 2.558614 2.557043 1.547749 1.547307 0.000000 2.798215 3.507159 1.394145 1.260433 3.980986 3.598744 1.386679 5.394119 5.020663 3.824951 3.601353 2.464154 3.676436 3.215288 4.946138 4.613225 5.375016 0.000000 3.706201 4.548272 6.936610 6.698154 2.197299 3.944279 4.765314 1.093646 2.270219 5.419342 4.943350 8.390763 9.243699 8.867228 10.730365 10.407938 11.132401 6.107585 0.000000 2.913914 3.240236 6.762115 5.994219 2.249114 3.140132 4.490481 1.096132 2.243862 4.444243 4.502678 8.118953 9.092585 8.716609 10.519000 10.195313 11.010624 5.684981 1.851564 0.000000 2.882390 2.680804 5.838521 5.641641 2.247734 4.268886 3.888021 2.241426 1.096851 5.512293 5.607741 7.217360 7.848822 8.186771 9.325861 9.611482 10.117452 5.059384 3.171079 2.527619 0.000000 3.697105 4.169975 6.026867 6.393923 2.207273 4.933568 4.201258 2.268289 1.093432 6.368577 6.013831 7.510928 7.998145 8.348767 9.541316 9.837163 10.238469 5.529547 2.611079 3.168392 1.861993 0.000000 3.001575 3.319161 4.650653 2.470995 4.634200 2.240323 3.530142 5.388328 5.761394 1.095520 2.239927 5.224961 6.671510 5.422761 7.609251 6.540782 7.760147 3.319400 6.127082 5.068677 5.691768 6.686100 0.000000 3.691314 4.086251 6.245437 4.260283 4.918066 2.196307 4.732420 5.200570 6.018967 1.093668 2.275776 6.954992 8.407617 7.005044 9.388432 8.155290 9.441670 4.905388 5.765096 4.655360 6.066049 7.004515 1.862238 0.000000 3.744698 4.985720 5.649689 4.479015 4.288325 2.194252 4.199158 4.804028 5.727287 2.279443 1.094081 6.521901 7.908757 6.249836 8.982098 7.562467 8.805320 4.603355 4.976615 4.754450 6.216725 6.443139 3.170209 2.622974 0.000000 3.077098 4.351511 3.865397 2.828689 4.001603 2.244770 2.826380 5.031914 5.480690 2.244178 1.095852 4.669623 6.069882 4.458191 7.132918 5.823310 7.013350 2.889745 5.431672 5.163348 5.857552 6.133216 2.514784 3.169139 1.852977 0.000000 2.434752 3.559418 2.392555 3.235024 2.557775 3.625750 1.023967 4.072126 3.523466 4.571883 3.956294 3.893530 4.628025 4.592503 6.123638 6.097116 6.610846 2.082175 4.620089 4.709046 3.882414 3.760163 4.515101 5.594950 4.717358 3.437914 0.000000 5.226880 5.491908 2.116655 2.449086 6.490105 5.907546 3.890546 7.898392 7.374963 5.661856 5.655619 1.107034 2.192186 2.179350 2.846734 2.835496 3.408986 2.553061 8.646409 8.135700 7.246935 7.807077 4.822564 6.646180 6.634949 4.817687 4.343545 0.000000 6.507377 7.129993 2.613498 4.759776 7.051726 7.453087 4.756073 8.560440 7.798735 7.704535 7.172745 2.161570 1.107675 2.816572 2.188024 3.391578 2.837811 3.998340 9.081220 9.153798 7.918310 7.806741 7.155000 8.787069 7.971341 6.183189 4.500027 3.091637 0.000000 6.195939 6.417363 2.665608 4.367778 6.977600 7.350676 4.646221 8.428122 7.522858 7.530111 7.338331 2.172968 1.105241 3.505207 2.201534 3.988722 3.522499 3.788590 9.125837 8.891212 7.393535 7.638974 6.822735 8.579081 8.285738 6.478338 4.598464 2.501325 1.783736 0.000000 5.469186 6.289127 2.766063 2.862551 6.566887 5.508249 4.137565 7.951997 7.819234 5.131857 4.653982 2.177340 3.504305 1.105157 3.985040 2.196367 3.517735 2.995370 8.473588 8.231252 7.994373 8.255797 4.573877 6.077042 5.370727 3.634344 4.542502 2.477856 3.817416 4.332000 0.000000 6.099956 7.061402 2.675393 4.009330 6.807370 6.418261 4.461797 8.278806 7.972443 6.400968 5.651558 2.165175 2.815681 1.108050 3.388203 2.188910 2.834621 3.567750 8.688268 8.771379 8.264154 8.176864 5.973621 7.416883 6.277932 4.560719 4.463813 3.082655 2.625081 3.815341 1.790006 0.000000 8.482756 8.809824 4.605931 6.194785 9.280787 9.401182 6.843868 10.772583 9.950295 9.378862 9.087016 3.486558 2.184174 3.987490 1.106275 3.515262 2.194316 5.820929 11.394091 11.257048 9.894297 10.020138 8.627741 10.407514 9.948738 8.102171 6.778789 3.851769 2.505943 2.538605 5.030498 4.208577 0.000000 7.783491 7.951792 4.179393 5.130565 8.880219 8.572985 6.316842 10.331790 9.619821 8.324047 8.260796 2.814672 2.186281 3.406883 1.109370 2.837623 2.181572 5.093214 11.052678 10.656849 9.458239 9.881050 7.456671 9.286616 9.186242 7.345442 6.519082 2.682667 3.100461 2.512569 4.225625 4.077414 1.777507 0.000000 7.432628 7.880873 4.213123 4.422028 8.677309 7.666885 6.087617 10.088620 9.756600 7.104733 6.950229 2.811771 3.402433 2.184418 2.835212 1.109243 2.181523 4.749420 10.720036 10.317017 9.747062 10.174569 6.302568 7.970914 7.729864 6.012483 6.487690 2.664166 4.075646 4.225021 2.503503 3.099915 3.846826 2.669240 0.000000 7.961626 8.713844 4.665280 5.234984 8.971908 8.030687 6.505526 10.399343 10.175545 7.573271 7.080628 3.490839 3.990471 2.185582 3.516111 1.106237 2.195034 5.334329 10.872765 10.737182 10.351715 10.499177 6.971624 8.447109 7.672520 6.055633 6.739573 3.837285 4.215555 5.035165 2.534274 2.510478 4.361930 3.848123 1.777802 0.000000 9.174055 9.671193 5.375623 6.426777 10.153013 9.652603 7.585915 11.645472 11.112534 9.320808 8.978017 3.963877 3.517874 3.517109 2.190235 2.190317 1.106723 6.376923 12.211674 12.042531 11.149467 11.321018 8.574209 10.261952 9.718040 7.949516 7.697513 4.232555 3.848812 4.365094 4.360196 3.846390 2.539955 2.497465 2.500012 2.540230 0.000000 8.393304 9.107836 4.495603 6.028178 9.115873 8.923477 6.685405 10.625515 10.090719 8.829977 8.243850 3.381952 2.839028 2.836315 2.181190 2.180826 1.109438 5.670529 11.084606 11.147818 10.265364 10.184157 8.235659 9.837640 8.915276 7.165684 6.605021 4.090993 2.668600 3.851652 3.847835 2.663546 2.502307 3.093403 3.093508 2.504601 1.780355 0.000000 C11H20N3O3P 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 0 253.10976099999982 AuxInfo=1/0/N:17,15,16,13,14,8,9,10,11,12,18,7,5,6,4,2,3,1/E:(2,3)(4,5)(6,7,8,9)(13,14)/CRV:11.3,15.1,16.1,18.4/rA:38P4O1OO1NNNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;s5;s5s8;s6;s6s10;s3;s12;s12;s13;s14;s15s16;s3s4s7;s8;s8;s9;s9;s10;s10;s11;s11;s7;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8135157 0.1642469 0.1489749 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= 11628 NPrTT= 57728 LenC2= 9983 LenP2D= 31025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.98D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 218 218 218 218 218 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1160.55384231901 -1159.91871217634 0.635130142677 -1160.73604876595 -0.817336589616 -1161.04841878280 -0.312370016851 -1161.10995104912 -0.061532266313 -1161.12512049986 -0.015169450739 -1161.12851102317 -0.003390523311 -1161.12899594491 -0.000484921744 -1161.12910122845 -0.000105283536 -1161.12911133565 -0.000010107199 -1161.12900577134 0.000105564305 -1161.12899618649 0.000009584855 -1161.12900687381 -0.000010687328 -1161.12900708194 -0.000000208126 -1161.12900719080 -0.000000108865 -1161.12900719541 -0.000000004605 -1161.12900719573 -0.000000000324 -1161.12900719580 -0.000000000070 -1161.12900719582 -0.000000000015 -1161.12900720 19 1.156196543366e+03 -5.766041280414e+03 1.928164434149e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346957201. IVT= 178150 IEndB= 178150 NGot= 4160749568 MDV= 3819796748 LenX= 3819796748 LenY= 3819744323 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= 26106 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= 4160748956 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790280. 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= 26106 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= 1.13D-14 1.00D-09 XBig12= 1.90D+02 4.18D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 7.35D+01 2.34D+00. 114 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 2.28D-01 5.20D-02. 114 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 8.45D-05 7.44D-04. 70 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 8.88D-09 8.92D-06. 6 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 4.26D-13 1.01D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 2.03D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 5.38D-15 Solved reduced A of dimension 534 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.447 4.654 166.762 2.966 1.115 136.930 280.951 3.641 280.355 -0.579 13.787 278.668 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1891.900S 2017-05-16T06:14:30.000+02:00 -76.48541 -18.80313 -18.75420 -18.72991 -14.03434 -14.02408 -14.02362 -10.05587 -9.95843 -9.94414 -9.94326 -9.94235 -9.93797 -9.89858 -9.89828 -9.89806 -9.89729 -9.89546 -6.45610 -4.67287 -4.67201 -4.67139 -1.01222 -0.93239 -0.91280 -0.88586 -0.86336 -0.83744 -0.75868 -0.68500 -0.67607 -0.66564 -0.60536 -0.58007 -0.56712 -0.56494 -0.55553 -0.53537 -0.52082 -0.50333 -0.49363 -0.47198 -0.46361 -0.44222 -0.43392 -0.42782 -0.41385 -0.40064 -0.39371 -0.38773 -0.36883 -0.35990 -0.34987 -0.34579 -0.34127 -0.34001 -0.33482 -0.33167 -0.32415 -0.30893 -0.30612 -0.30055 -0.29866 -0.28484 -0.28022 -0.27532 -0.26192 -0.25004 -0.24823 -0.23496 -0.22523 -0.21655 -0.20855 -0.02795 -0.02251 0.01219 0.02259 0.03461 0.05527 0.05954 0.06412 0.07700 0.08775 0.09648 0.09750 0.10074 0.10784 0.10816 0.11391 0.12159 0.12346 0.12555 0.13061 0.13649 0.14583 0.15901 0.16935 0.17936 0.18219 0.18396 0.18588 0.19177 0.19916 0.20579 0.20626 0.20916 0.21355 0.21953 0.22165 0.22470 0.23779 0.24132 0.25112 0.25946 0.26031 0.27560 0.27791 0.28567 0.29368 0.29728 0.30018 0.30342 0.31805 0.31997 0.32994 0.33339 0.34443 0.34577 0.35646 0.36468 0.36835 0.37063 0.38798 0.39293 0.39375 0.39536 0.41226 0.42262 0.42851 0.44155 0.45978 0.46698 0.47639 0.48652 0.50187 0.51272 0.51534 0.53170 0.54098 0.55686 0.58738 0.59418 0.61896 0.63118 0.64785 0.67100 0.68689 0.69969 0.70757 0.75379 0.76973 0.77839 0.78830 0.80962 0.81993 0.84378 0.85250 0.86571 0.87244 0.87347 0.90122 0.90675 0.92736 0.93818 0.95514 0.96496 0.96959 0.99491 0.99875 1.02736 1.04578 1.05734 1.08295 1.09784 1.10525 1.10884 1.11036 1.13444 1.14206 1.17139 1.18315 1.19180 1.20718 1.21402 1.22794 1.25161 1.28399 1.30222 1.34991 1.38239 1.40364 1.44383 1.47492 1.62896 1.69885 1.77766 4.70565 4.72082 4.78369 6.27905 22.36058 22.43847 22.45137 22.46066 22.56875 22.58145 22.58360 22.59693 22.64991 22.66218 22.67894 31.46131 31.46591 31.52028 41.52355 41.53753 41.54861 166.64894 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 P O O O N N N 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 1.272979 -0.575944 -0.303360 -0.290826 -0.467096 -0.420704 -0.764577 -0.366447 -0.419085 -0.392975 -0.385260 0.044575 -0.443366 -0.429322 -0.396667 -0.398602 -0.388178 0.364701 0.248321 0.262243 0.283030 0.250206 0.294767 0.244342 0.247818 0.253324 0.374344 0.240140 0.205075 0.218282 0.227097 0.201226 0.207156 0.199483 0.201594 0.206007 0.204558 0.191139 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 P O O O N N N C C C C C C C C C C C 1.272979 -0.575944 -0.303360 -0.290826 -0.467096 -0.420704 -0.390233 0.144117 0.114152 0.146134 0.115882 0.284715 -0.020009 -0.000999 0.009972 0.008999 0.007519 0.364701 0.00000 7.27461822e-01 -7.35660861e-02 -1.46852699e+00 2.10447256e+02 4.65425275e+00 1.66762371e+02 2.96616401e+00 1.11455065e+00 1.36930385e+02 -13.6109 -8.4174 -3.9722 -0.0017 -0.0016 -0.0010 21.2144 24.9490 41.1003 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 19.6797 23.4404 41.0448 47.8303 52.3522 75.8302 96.4471 98.2784 126.1690 152.2369 170.6660 189.8808 207.3008 212.0868 221.3834 267.4886 296.0940 323.9729 330.2584 350.2157 373.5724 402.9544 430.0198 444.8366 468.4808 505.9541 562.0716 587.7806 623.8273 681.2126 710.9707 757.5910 784.6869 787.1251 800.4724 803.5776 810.3400 816.4621 839.5255 881.4112 886.4349 894.9578 897.0457 901.3259 922.9809 994.1648 998.6251 1000.0413 1011.9932 1033.5996 1045.2823 1053.1577 1075.1318 1080.0241 1083.2908 1106.4479 1109.4057 1116.7840 1121.7266 1129.7801 1151.3836 1152.7724 1155.7194 1160.1498 1198.5556 1241.3177 1242.2626 1253.0211 1253.4962 1259.4895 1300.9045 1308.8423 1331.6070 1332.7543 1338.9027 1350.4657 1356.8922 1388.6014 1454.7877 1458.1968 1462.3676 1464.9140 1466.0734 1468.4386 1471.0142 1472.1519 1481.1021 1626.9851 2972.8262 2974.4155 2976.1913 2986.8673 2990.9870 3018.1519 3036.7462 3038.7705 3047.2051 3057.3110 3066.2132 3081.9586 3085.0045 3089.5751 3092.3270 3189.2295 3189.8902 3206.8844 3208.7279 3540.8573 3.2481 4.1989 4.5700 3.5149 2.9772 6.6022 6.2359 3.9848 3.2723 4.8199 4.4366 4.5257 2.5164 2.9693 3.3474 4.8068 4.9645 1.9248 5.0926 5.2505 4.8424 5.1308 3.0258 2.5273 2.9137 3.3322 3.4169 5.4688 1.3512 8.1902 11.1459 3.8235 6.7500 1.4446 2.0492 1.2126 1.1696 7.5586 2.2244 1.9791 4.0073 2.8756 1.9296 4.1586 1.7128 2.7345 1.1111 1.0704 5.1732 8.0286 2.0013 1.1022 1.2657 1.2676 1.2974 1.3359 2.6922 1.3368 1.3015 1.2853 1.4149 2.2808 1.4739 1.9128 1.4928 3.2767 1.3176 3.4368 1.2846 1.3145 1.1954 1.3172 1.3785 1.4291 1.4615 1.5400 1.4856 2.2544 1.0797 1.0749 1.0853 1.0896 1.0909 1.1729 1.1661 1.0826 1.0978 9.0975 1.0650 1.0622 1.0627 1.0615 1.0635 1.0839 1.0955 1.0982 1.1011 1.1024 1.1025 1.0497 1.0493 1.0598 1.0589 1.1187 1.1187 1.1179 1.1188 1.0765 0.0007 0.0014 0.0045 0.0047 0.0048 0.0224 0.0342 0.0227 0.0307 0.0658 0.0761 0.0961 0.0637 0.0787 0.0967 0.2026 0.2564 0.1190 0.3273 0.3794 0.3982 0.4909 0.3297 0.2947 0.3768 0.5026 0.6360 1.1132 0.3098 2.2393 3.3195 1.2929 2.4488 0.5273 0.7736 0.4613 0.4525 2.9687 0.9237 0.9059 1.8552 1.3570 0.9148 1.9905 0.8597 1.5924 0.6528 0.6307 3.1215 5.0535 1.2883 0.7203 0.8620 0.8711 0.8970 0.9636 1.9522 0.9823 0.9649 0.9666 1.1051 1.7858 1.1599 1.5168 1.2635 2.9748 1.1980 3.1792 1.1892 1.2285 1.1919 1.3294 1.4401 1.4956 1.5437 1.6548 1.6115 2.5611 1.3463 1.3466 1.3675 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