Gaussian 09 GINC-KIMIK2066 CBGUSER 000045181 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.12309999999997 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,3,1,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,12)(11,13)/CRV:8.3,9.3,10.2,12.2/rA:33NNN2N2CCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s3s10;s2s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s1;s2;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32481.inp" -scrdir="/scratch/" chk=000045181.chk nprocshared=4 mem=3GB #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 000045181 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 14 14 14 14 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 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 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 2 2 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 28 29 13 30 31 12 32 13 33 6 7 14 15 8 16 17 9 18 19 10 20 21 11 22 23 12 24 25 13 26 27 1.3698 1.0145 1.0143 1.37 1.0146 1.0143 1.2979 1.0259 1.2979 1.0251 1.5303 1.5301 1.0969 1.0967 1.5312 1.0967 1.0967 1.5312 1.0966 1.0968 1.5283 1.0974 1.0974 1.5283 1.0974 1.0974 1.5172 1.0963 1.0966 1.5173 1.0968 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 28 13 13 30 12 13 6 6 6 7 7 14 5 5 5 8 8 16 5 5 5 9 9 18 6 6 6 10 10 20 7 7 7 11 11 22 8 8 8 12 12 24 9 9 9 13 13 26 1 1 3 2 2 4 1 1 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 28 29 29 30 31 31 32 33 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 3 10 10 4 11 11 121.8542 121.1602 116.9845 121.909 120.9893 117.1007 108.7268 110.92 111.3223 109.4762 109.6491 109.513 109.6271 107.1597 111.2386 109.7353 109.5994 109.4051 109.5667 107.2073 111.2357 109.7092 109.6223 109.587 109.3939 107.2042 112.7217 109.541 109.5189 109.2602 109.3102 106.2832 112.7185 109.6308 109.4303 109.159 109.4065 106.2908 112.0062 110.0827 109.9339 108.9329 108.4764 107.2771 112.0087 109.8232 110.1268 108.4974 109.3211 106.9177 124.3569 117.6706 117.9712 124.3631 117.6658 117.9698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 29 29 30 30 31 31 32 32 33 33 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 24 24 25 25 9 9 26 26 27 27 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 12 12 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 10 3 10 4 11 4 11 1 10 2 11 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 1 3 1 3 1 3 2 4 2 4 2 4 -179.3777 0.1876 0.2155 179.7808 -179.8286 0.6012 -0.2101 -179.7803 -0.2137 -179.7777 179.8998 -0.5312 178.648 57.4413 -60.0336 57.4251 -63.7816 178.7435 -59.8693 178.924 61.4491 -178.6357 59.9484 -57.5208 -57.4343 -178.8502 63.6805 59.8688 -61.5471 -179.0163 178.9273 57.0505 -59.1477 -59.6729 178.4503 62.2521 57.5898 -64.287 179.5148 178.7423 56.933 -59.2751 -59.7705 178.4202 62.2121 57.4937 -64.3156 179.4763 179.2924 57.9351 -60.0321 -58.6723 179.9704 62.0032 57.2497 -64.1076 177.9252 177.3747 56.7467 -60.7407 -60.5496 178.8224 61.3349 55.3786 -65.2493 177.2632 -93.1669 86.4268 28.8504 -151.556 145.3159 -35.0905 -90.3467 90.055 31.0476 -148.5507 147.3085 -32.2898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 198 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 5881 LenP2D= 19142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.25D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00254 0.00354 0.00358 0.00366 0.00372 0.00385 0.00419 0.00999 0.01514 0.01745 0.02052 0.02104 0.02309 0.03054 0.03391 0.03476 0.03482 0.03495 0.03544 0.03592 0.04090 0.04149 0.04811 0.04815 0.04833 0.04853 0.04858 0.05443 0.05495 0.08117 0.08339 0.08410 0.08418 0.08436 0.09173 0.09443 0.12175 0.12214 0.12260 0.12271 0.12282 0.12868 0.13002 0.15145 0.16004 0.16014 0.16039 0.16060 0.17550 0.20726 0.21744 0.21904 0.21918 0.21931 0.22016 0.22876 0.24706 0.25046 0.25362 0.25775 0.28800 0.29316 0.29375 0.29404 0.29649 0.29683 0.30918 0.31760 0.33945 0.33972 0.33979 0.34006 0.34029 0.34046 0.34047 0.34054 0.34058 0.34068 0.34077 0.34134 0.34191 0.34730 0.43646 0.43984 0.45224 0.45260 0.45283 0.45376 0.49191 0.53041 0.67626 0.70962 RFO step: Lambda=-3.24224325D-08. 1 2 3 0.00149664 0.00000213 0.00000000 0.00000156 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 2.64882 1.92334 1.92415 2.62720 1.91786 1.92435 2.48841 1.97259 2.49090 1.96025 2.92019 2.92045 2.09796 2.09716 2.91966 2.09860 2.09691 2.91952 2.09813 2.09821 2.93302 2.09304 2.09714 2.93524 2.09404 2.09424 2.87890 2.09674 2.08281 2.89606 2.09517 2.09083 2.11249 2.11128 2.05923 2.12816 2.06277 2.09166 1.97550 1.94785 1.97549 1.90853 1.90656 1.90645 1.90863 1.85426 1.97391 1.90764 1.90904 1.90981 1.90472 1.85493 1.97269 1.90664 1.90690 1.91174 1.90723 1.85493 1.95979 1.91400 1.90435 1.89759 1.92791 1.85738 1.96493 1.91115 1.91136 1.90422 1.91120 1.85789 1.98105 1.90996 1.91201 1.91856 1.85935 1.87981 1.96046 1.90588 1.90463 1.93254 1.89419 1.86339 2.20479 2.00145 2.07690 2.07335 2.00776 2.20125 -3.13699 -0.00582 -0.01654 3.11464 3.09933 -0.08318 -0.00474 3.09594 0.00672 -3.12406 3.13396 0.03826 3.13878 1.00653 -1.01768 1.00913 -1.12312 3.13585 -1.01339 3.13755 1.11333 -3.13290 1.01713 -1.00533 -1.00209 -3.13525 1.12548 1.02043 -1.11273 -3.13519 3.13814 1.02648 -1.00160 -1.01401 -3.12567 1.12944 1.00900 -1.10266 -3.13074 3.13642 1.01490 -1.01618 -1.01646 -3.13798 1.11413 1.00903 -1.11249 3.13962 -3.09353 1.03945 -1.01780 -0.97246 -3.12266 1.10327 1.05955 -1.09065 3.13528 -3.10290 1.02938 -1.00151 -0.97743 -3.12834 1.12395 1.04962 -1.10129 -3.13219 -1.20370 1.92830 0.94178 -2.20941 2.97379 -0.17740 -1.54913 1.54808 0.58676 -2.59922 2.62665 -0.55933 0.00002 0.00001 0.00001 -0.00007 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00000 -0.00003 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00012 -0.00002 -0.00002 0.00008 -0.00001 -0.00001 -0.00006 -0.00002 -0.00004 -0.00009 0.00000 -0.00002 -0.00007 0.00000 0.00004 0.00000 -0.00010 0.00016 0.00006 0.00005 -0.00005 0.00001 0.00003 0.00000 0.00003 -0.00001 0.00006 -0.00002 0.00000 -0.00004 0.00001 -0.00001 0.00007 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 0.00001 0.00005 -0.00006 0.00002 0.00001 -0.00006 0.00004 0.00001 -0.00003 0.00004 0.00000 -0.00015 -0.00001 -0.00001 0.00009 -0.00004 0.00013 0.00009 -0.00004 -0.00009 -0.00001 0.00006 -0.00002 0.00002 -0.00019 0.00017 -0.00007 0.00003 0.00005 0.00069 0.00069 -0.00089 -0.00089 0.00142 0.00161 -0.00042 -0.00022 0.00036 0.00036 0.00032 0.00010 -0.00019 -0.00016 -0.00014 -0.00016 -0.00013 -0.00011 -0.00017 -0.00014 -0.00012 -0.00014 -0.00018 -0.00015 -0.00017 -0.00020 -0.00018 -0.00016 -0.00020 -0.00018 0.00028 0.00037 0.00032 0.00027 0.00035 0.00030 0.00024 0.00032 0.00028 -0.00009 -0.00004 -0.00007 -0.00003 0.00001 -0.00002 -0.00008 -0.00003 -0.00006 0.00018 0.00017 0.00002 0.00013 0.00012 -0.00002 0.00012 0.00011 -0.00004 0.00048 0.00045 0.00055 0.00047 0.00045 0.00054 0.00048 0.00046 0.00055 -0.00101 -0.00101 -0.00106 -0.00106 -0.00088 -0.00088 0.00095 0.00116 0.00096 0.00116 0.00097 0.00117 0.00005 0.00000 0.00002 -0.00008 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00004 0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00004 0.00003 0.00000 -0.00001 0.00000 0.00002 0.00005 -0.00003 0.00004 0.00006 0.00002 -0.00001 0.00002 0.00006 -0.00009 0.00001 0.00015 -0.00011 -0.00003 0.00004 -0.00004 0.00001 0.00000 0.00002 -0.00003 0.00004 0.00000 0.00000 -0.00003 0.00006 -0.00006 0.00003 0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00003 0.00002 0.00002 -0.00005 0.00000 -0.00003 0.00001 -0.00004 0.00004 0.00004 -0.00001 0.00000 -0.00005 -0.00005 -0.00004 0.00016 -0.00002 0.00010 -0.00002 0.00003 -0.00006 -0.00007 0.00002 -0.00004 0.00011 -0.00007 0.00009 -0.00005 -0.00004 0.00015 0.00002 -0.00054 -0.00067 0.00122 0.00115 -0.00009 -0.00017 -0.00030 -0.00017 0.00008 0.00016 0.00000 -0.00008 -0.00009 -0.00001 -0.00008 -0.00010 -0.00006 -0.00014 -0.00016 -0.00007 -0.00005 -0.00006 -0.00007 -0.00005 -0.00006 -0.00002 0.00000 -0.00001 -0.00003 -0.00007 -0.00010 0.00002 -0.00002 -0.00005 0.00004 0.00001 -0.00002 0.00009 0.00006 0.00010 0.00006 0.00003 0.00006 0.00009 0.00006 0.00009 -0.00027 -0.00019 -0.00010 -0.00023 -0.00015 -0.00006 -0.00024 -0.00016 -0.00008 0.00021 0.00024 0.00020 0.00023 0.00026 0.00023 0.00026 0.00028 0.00025 0.00019 0.00007 0.00010 -0.00001 0.00015 0.00003 0.00161 0.00153 0.00161 0.00153 0.00155 0.00148 0.00007 0.00001 0.00001 -0.00007 0.00000 -0.00001 -0.00002 -0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00008 0.00001 -0.00002 0.00007 0.00000 0.00001 -0.00001 -0.00005 0.00000 -0.00003 0.00002 -0.00003 -0.00005 0.00006 -0.00005 0.00001 0.00004 0.00004 0.00004 0.00010 -0.00009 0.00002 0.00003 0.00002 0.00001 0.00003 0.00006 -0.00002 -0.00003 0.00001 -0.00005 0.00002 0.00008 -0.00001 -0.00003 -0.00002 -0.00003 0.00001 -0.00005 0.00005 0.00007 -0.00004 -0.00003 0.00001 -0.00009 0.00005 -0.00004 0.00001 0.00008 -0.00001 -0.00016 -0.00005 -0.00006 0.00006 0.00012 0.00011 0.00019 -0.00006 -0.00006 -0.00007 -0.00001 0.00000 -0.00001 -0.00008 0.00009 0.00002 -0.00003 0.00001 0.00084 0.00072 -0.00144 -0.00156 0.00264 0.00276 -0.00051 -0.00039 0.00006 0.00019 0.00040 0.00026 -0.00019 -0.00024 -0.00023 -0.00016 -0.00021 -0.00021 -0.00023 -0.00027 -0.00027 -0.00021 -0.00023 -0.00021 -0.00023 -0.00025 -0.00024 -0.00018 -0.00020 -0.00019 0.00025 0.00031 0.00023 0.00028 0.00033 0.00026 0.00028 0.00034 0.00026 0.00001 0.00002 0.00002 0.00003 0.00004 0.00005 0.00002 0.00003 0.00003 -0.00009 -0.00002 -0.00008 -0.00009 -0.00002 -0.00008 -0.00012 -0.00005 -0.00011 0.00069 0.00069 0.00075 0.00070 0.00070 0.00077 0.00074 0.00074 0.00081 -0.00082 -0.00094 -0.00096 -0.00107 -0.00073 -0.00085 0.00256 0.00269 0.00256 0.00270 0.00252 0.00265 2.64889 1.92335 1.92416 2.62713 1.91785 1.92434 2.48839 1.97257 2.49092 1.96020 2.92020 2.92047 2.09795 2.09715 2.91964 2.09861 2.09689 2.91951 2.09812 2.09820 2.93311 2.09305 2.09712 2.93531 2.09404 2.09425 2.87888 2.09670 2.08281 2.89604 2.09519 2.09080 2.11244 2.11133 2.05919 2.12817 2.06281 2.09170 1.97554 1.94795 1.97539 1.90855 1.90659 1.90647 1.90863 1.85429 1.97397 1.90763 1.90901 1.90983 1.90467 1.85495 1.97277 1.90663 1.90687 1.91172 1.90720 1.85494 1.95974 1.91405 1.90442 1.89754 1.92788 1.85739 1.96484 1.91120 1.91132 1.90423 1.91128 1.85788 1.98090 1.90990 1.91195 1.91862 1.85947 1.87992 1.96065 1.90582 1.90457 1.93247 1.89418 1.86339 2.20477 2.00137 2.07699 2.07338 2.00773 2.20126 -3.13615 -0.00510 -0.01798 3.11308 3.10197 -0.08041 -0.00525 3.09555 0.00677 -3.12387 3.13436 0.03853 3.13859 1.00630 -1.01792 1.00896 -1.12333 3.13565 -1.01362 3.13727 1.11306 -3.13311 1.01690 -1.00554 -1.00232 -3.13550 1.12524 1.02025 -1.11293 -3.13537 3.13839 1.02679 -1.00137 -1.01373 -3.12533 1.12969 1.00928 -1.10233 -3.13049 3.13643 1.01491 -1.01616 -1.01643 -3.13794 1.11417 1.00905 -1.11247 3.13965 -3.09362 1.03943 -1.01788 -0.97255 -3.12268 1.10319 1.05943 -1.09071 3.13517 -3.10221 1.03007 -1.00076 -0.97673 -3.12764 1.12472 1.05035 -1.10055 -3.13138 -1.20452 1.92737 0.94082 -2.21048 2.97306 -0.17825 -1.54657 1.55077 0.58932 -2.59653 2.62917 -0.55668 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000009 0.008931 0.001497 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.218614e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 28 29 13 30 31 12 32 13 33 6 7 14 15 8 16 17 9 18 19 10 20 21 11 22 23 12 24 25 13 26 27 1.4017 1.0178 1.0182 1.3903 1.0149 1.0183 1.3168 1.0438 1.3181 1.0373 1.5453 1.5454 1.1102 1.1098 1.545 1.1105 1.1096 1.5449 1.1103 1.1103 1.5521 1.1076 1.1098 1.5533 1.1081 1.1082 1.5234 1.1095 1.1022 1.5325 1.1087 1.1064 -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 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 12 12 28 13 13 30 12 13 6 6 6 7 7 14 5 5 5 8 8 16 5 5 5 9 9 18 6 6 6 10 10 20 7 7 7 11 11 22 8 8 8 12 12 24 9 9 9 13 13 26 1 1 3 2 2 4 1 1 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 28 29 29 30 31 31 32 33 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 3 10 10 4 11 11 121.0367 120.9672 117.9854 121.9343 118.1877 119.8432 113.188 111.6038 113.187 109.3507 109.2379 109.2318 109.3564 106.2412 113.097 109.2999 109.3798 109.4242 109.1324 106.2796 113.027 109.2425 109.2574 109.5345 109.276 106.2795 112.2877 109.6641 109.1115 108.7237 110.4613 106.4199 112.5823 109.5008 109.5128 109.1037 109.5037 106.4493 113.5059 109.4324 109.5504 109.9257 106.5327 107.705 112.3261 109.1988 109.1273 110.7266 108.5293 106.7642 126.325 114.6748 118.9976 118.7945 115.0361 126.1223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 29 29 30 30 31 31 32 32 33 33 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 24 24 25 25 9 9 26 26 27 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 12 12 12 12 13 13 13 13 12 12 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 3 10 3 10 4 11 4 11 1 10 2 11 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 1 3 1 3 1 3 2 4 2 4 2 -179.7365 -0.3332 -0.9477 178.4556 177.5783 -4.7657 -0.2717 177.3843 0.3848 -178.9952 179.5629 2.1923 179.8388 57.67 -58.3089 57.8188 -64.35 179.6711 -58.063 179.7682 63.7893 -179.5019 58.277 -57.6011 -57.4154 -179.6365 64.4853 58.4662 -63.7549 -179.6331 179.8022 58.8131 -57.3873 -58.0986 -179.0877 64.7119 57.8112 -63.1779 -179.3784 179.7037 58.1492 -58.2228 -58.2387 -179.7932 63.8347 57.8134 -63.7411 179.8869 -177.2461 59.5562 -58.3157 -55.7177 -178.9154 63.2127 60.7078 -62.4899 179.6382 -177.7829 58.9791 -57.3824 -56.0029 -179.241 64.3975 60.1385 -63.0995 -179.461 -68.9668 110.4836 53.9599 -126.5897 170.3855 -10.1641 -88.7585 88.6984 33.6187 -148.9245 150.4959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.12309999999997 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,3,1,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,12)(11,13)/CRV:8.3,9.3,10.2,12.2/rA:33NNN2N2CCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s3s10;s2s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s1;s2;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.446811 0.000000 2.359579 11.096765 0.000000 11.148144 2.359738 11.289125 0.000000 5.752512 5.713744 5.641942 5.686837 0.000000 4.669765 7.050001 4.593590 7.032522 1.530311 0.000000 7.078117 4.638543 6.999297 4.627395 1.530132 2.527056 0.000000 3.331777 8.202953 3.225223 8.165765 2.526656 1.531175 3.887521 0.000000 8.226222 3.306399 8.134239 3.256948 2.526513 3.887589 1.531234 5.052714 0.000000 2.471572 9.537494 2.415314 9.514686 3.899094 2.547169 5.074086 1.528329 6.390778 0.000000 9.553719 2.471708 9.489565 2.415335 3.898807 5.073618 2.547111 6.390012 1.528257 7.620171 0.000000 1.369815 10.705542 1.297898 10.664374 5.051459 3.895309 6.379710 2.524981 7.577353 1.517228 8.903271 0.000000 10.725767 1.369963 10.635810 1.297853 5.051275 6.379565 3.894891 7.577509 2.525030 8.904187 1.517314 10.101890 0.000000 5.623057 5.957688 5.852316 5.560277 1.096940 2.159747 2.160061 2.742822 2.743286 4.178666 4.167046 5.152851 5.157842 0.000000 6.014383 5.592902 5.523364 5.918471 1.096699 2.161777 2.161339 2.764897 2.764380 4.183539 4.195082 5.173718 5.169037 1.765188 0.000000 4.731606 7.382747 5.103110 7.089269 2.162856 1.096671 2.747818 2.159397 4.165925 2.786429 5.176944 4.188528 6.554167 2.515597 3.068294 0.000000 5.165583 7.106099 4.693891 7.387038 2.161144 1.096702 2.766387 2.161486 4.191616 2.772662 5.218842 4.187915 6.578315 3.065732 2.500659 1.765514 0.000000 7.434707 4.693192 7.086871 5.122052 2.162305 2.767286 1.096591 4.192763 2.161715 5.210535 2.789905 6.583179 4.181435 3.066833 2.502394 3.086830 2.553467 0.000000 7.105401 5.147570 7.331111 4.731281 2.161328 2.746683 1.096767 4.164413 2.159376 5.185980 2.769201 6.549738 4.193768 2.513689 3.067043 2.510667 3.086615 1.765468 0.000000 3.749748 8.114691 3.010733 8.316591 2.741268 2.161642 4.173973 1.097352 5.166887 2.155549 6.571585 2.753611 7.649176 3.045009 2.523923 3.065497 2.518440 4.385851 4.696577 0.000000 3.118627 8.372449 3.605533 8.071394 2.757601 2.161365 4.170456 1.097360 5.161335 2.156196 6.549902 2.743233 7.643725 2.517296 3.103403 2.502195 3.066904 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7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.15908 0.83135 0.82237 0.70539 1.05291 0.96929 1.13672 0.32392 0.18901 0.44435 1.15905 0.83140 0.82116 0.71031 1.05756 0.96427 1.14010 0.31733 0.16122 0.43747 1.15983 0.83035 0.89114 0.77214 0.93803 1.06025 0.92852 0.16315 0.33690 0.24708 1.15969 0.83055 0.87906 0.73661 1.04835 0.90824 0.99616 0.32904 0.06482 0.35740 1.17426 0.81420 0.72514 0.60501 0.86610 0.92401 0.88425 0.04546 0.22378 0.13725 1.17426 0.81420 0.72553 0.60262 0.86743 0.92208 0.88462 0.04532 0.20761 0.13787 1.17427 0.81420 0.72547 0.60207 0.86747 0.92189 0.88456 0.04413 0.20765 0.13751 1.17427 0.81420 0.72720 0.60018 0.85309 0.93279 0.88720 0.03358 0.23214 0.13413 1.17427 0.81420 0.72652 0.59528 0.85540 0.92932 0.88749 0.03154 0.22756 0.13295 1.17423 0.81416 0.72851 0.62882 0.86427 0.94312 0.88755 0.06328 0.23464 0.14353 1.17424 0.81415 0.72791 0.62617 0.87223 0.93376 0.88725 0.08450 0.32046 0.14325 1.17451 0.81400 0.78418 0.24111 0.86334 0.84754 0.81090 0.10395 0.07648 0.15191 1.17446 0.81408 0.77575 0.25044 0.85403 0.86461 0.80908 0.20933 -0.04125 0.18528 0.51909 0.27766 0.51889 0.27182 0.51974 0.28454 0.51887 0.27569 0.51932 0.27843 0.51924 0.28055 0.51606 0.24496 0.51956 0.28161 0.51792 0.26249 0.51865 0.26822 0.51870 0.29156 0.51268 0.24438 0.51884 0.27425 0.51694 0.24903 0.49645 0.19813 0.49630 0.18975 0.49652 0.19395 0.49138 0.18590 0.51981 0.29187 0.51331 0.26216 2.3919 -1.2579 1.1792 2.9486 -94.8031 -77.0260 -83.0553 -37.8838 -10.4802 -1.2793 -9.8416 7.9355 1.9062 -37.8838 -10.4802 -1.2793 230.1457 -10.4829 -0.9372 -26.0937 -1.4341 -16.2625 15.7187 3.6427 2.6587 27.7242 -8469.7108 -329.5061 -292.6360 -1308.1112 -468.1234 -119.6051 2.9607 -11.0599 -2.3703 -1363.1581 -1421.3305 -107.4106 -74.0171 -0.5350 -13.8520 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 0 164.12309999999997 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,3,1,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,12)(11,13)/CRV:8.3,9.3,10.2,12.2/rA:33NNN2N2CCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s3s10;s2s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s1;s2;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.308549 0.000000 2.425998 11.533441 0.000000 11.175337 2.331443 11.859393 0.000000 5.582095 5.777038 5.988846 5.874803 0.000000 4.549001 7.140771 4.789198 7.238700 1.545297 0.000000 6.980125 4.673246 7.297137 4.772859 1.545434 2.580096 0.000000 3.128397 8.316420 3.497515 8.411313 2.578410 1.545016 3.961385 0.000000 8.109885 3.304812 8.533368 3.396536 2.577423 3.960588 1.544942 5.155804 0.000000 2.463446 9.661637 2.449462 9.758418 3.958847 2.571959 5.152016 1.552090 6.498341 0.000000 9.486946 2.466731 9.842780 2.543190 3.962255 5.157348 2.577301 6.503360 1.553260 7.729212 0.000000 1.401696 10.861288 1.316808 10.970022 5.149688 3.940029 6.487978 2.572163 7.726974 1.523446 9.052402 0.000000 10.641254 1.390257 11.084518 1.318128 5.140180 6.484750 3.941056 7.718297 2.563161 9.042806 1.532530 10.289617 0.000000 5.436780 6.009542 6.269539 5.752205 1.110190 2.181140 2.179719 2.806750 2.800463 4.251724 4.246812 5.287456 5.244029 0.000000 5.780051 5.663573 5.928376 6.109282 1.109772 2.179367 2.181023 2.806726 2.810510 4.248815 4.257272 5.263168 5.275771 1.775749 0.000000 4.697132 7.475033 5.221271 7.292832 2.180736 1.110532 2.806897 2.182100 4.245590 2.799025 5.268671 4.236761 6.650551 2.538621 3.095507 0.000000 5.085287 7.202786 4.801392 7.580670 2.181108 1.109639 2.812808 2.177654 4.255077 2.791805 5.281794 4.201648 6.679068 3.096844 2.533644 1.776363 0.000000 7.345531 4.758808 7.309921 5.269604 2.179927 2.810692 1.110282 4.251605 2.183275 5.269556 2.808085 6.654785 4.244601 3.095173 2.533584 3.132823 2.586697 0.000000 7.073079 5.175473 7.582980 4.861223 2.180150 2.805642 1.110323 4.246705 2.179960 5.264481 2.800671 6.667682 4.214954 2.537150 3.096113 2.574361 3.133011 1.776708 0.000000 3.460866 8.250573 3.378757 8.589784 2.818349 2.183006 4.259573 1.107590 5.288449 2.177017 6.698323 2.779859 7.821756 3.142921 2.591234 3.098343 2.530803 4.450854 4.790092 0.000000 2.870722 8.470381 3.965789 8.317595 2.799354 2.177470 4.241932 1.109758 5.262253 2.201088 6.672499 2.846385 7.779116 2.569446 3.121617 2.538895 3.091797 4.779287 4.434846 1.775731 0.000000 8.010439 3.703975 8.732676 3.185994 2.809495 4.248873 2.181228 5.274348 1.108118 6.679759 2.183383 7.819173 2.772471 2.575344 3.139589 4.437621 4.788687 3.098101 2.534875 5.470639 5.144762 0.000000 8.254387 3.089249 8.499848 3.774039 2.810303 4.254657 2.181462 5.280679 1.108224 6.686796 2.188650 7.811086 2.811309 3.126335 2.587284 4.785625 4.453593 2.539589 3.095982 5.178487 5.446145 1.775265 0.000000 2.707569 9.920154 3.209071 9.804603 4.253544 2.812239 5.279710 2.187684 6.683492 1.109549 7.814178 2.168899 9.170611 4.446122 4.789034 2.581571 3.134881 5.462779 5.155919 3.094132 2.550126 6.805285 7.043616 0.000000 3.355570 9.702222 2.484962 10.008664 4.244044 2.801273 5.269213 2.183729 6.677079 1.102174 7.808440 2.119268 9.177759 4.781605 4.437100 3.124432 2.565222 5.151905 5.443328 2.525734 3.106512 7.029709 6.810030 1.785975 0.000000 9.763756 2.608254 9.856655 3.376513 4.252249 5.282061 2.810251 6.688217 2.185064 7.814182 1.108719 9.177702 2.186456 4.783180 4.446832 5.457507 5.170992 2.584312 3.133810 6.823364 7.029977 3.096133 2.536164 7.946971 7.736190 0.000000 9.542237 3.331740 10.041523 2.724444 4.238691 5.260283 2.795619 6.667498 2.182432 7.790213 1.106418 9.167693 2.156503 4.431511 4.779812 5.135594 5.444642 3.120095 2.561267 7.034116 6.784604 2.536640 3.097216 7.717114 7.911874 1.777939 0.000000 1.017788 10.896385 3.325884 10.576953 5.212017 4.272646 6.563280 2.998559 7.651903 2.613154 9.006683 2.114651 10.134690 4.916138 5.557210 4.261307 4.982593 7.050437 6.551689 3.559605 2.458532 7.453104 7.897168 2.572275 3.662029 9.372861 8.985805 0.000000 1.018218 12.156398 2.712207 12.027528 6.486714 5.522468 7.923378 4.056013 8.996203 3.414224 10.407676 2.114303 11.516484 6.292163 6.604920 5.707481 6.044743 8.300594 8.048939 4.234253 3.745847 8.857213 9.088806 3.686059 4.209986 10.701905 10.490368 1.745065 0.000000 11.139929 1.014886 11.155047 3.260055 5.622625 6.902667 4.535692 8.083009 3.355620 9.376476 2.630611 10.578857 2.110792 6.027941 5.402626 7.324924 6.822773 4.404224 5.160910 7.943295 8.360923 4.004893 2.961818 9.702068 9.313138 2.378415 3.609185 10.809161 11.991787 0.000000 12.116679 1.018323 12.392168 2.519383 6.646677 8.058412 5.616751 9.176104 4.181848 10.561444 3.401929 11.717497 2.075397 6.792154 6.485538 8.405038 8.161679 5.755805 6.109442 9.073176 9.272590 4.417494 3.907870 10.836068 10.634615 3.610856 4.177147 11.691475 12.936280 1.759418 0.000000 2.563777 12.375736 1.043850 12.676145 6.836084 5.712149 8.205801 4.324810 9.384509 3.366855 10.740969 1.976376 11.936908 7.020437 6.730135 6.138162 5.798388 8.270955 8.503089 4.142303 4.617770 9.520006 9.316310 4.039324 3.519677 10.794707 10.954911 3.572397 2.432686 12.014956 13.205323 0.000000 10.756053 3.221807 11.589816 1.037318 5.644808 6.922635 4.556063 8.102059 3.364396 9.396423 2.618154 10.623757 1.954571 5.421814 6.054300 6.835959 7.351008 5.176965 4.430025 8.405099 7.940395 2.979259 4.001347 9.338057 9.710414 3.587645 2.412534 10.093354 11.619463 4.056401 3.537620 12.405403 0.000000 3.0147018 0.1504181 0.1485081 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= 160 160 161 161 161 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 5850 LenP2D= 18983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.36D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 161 161 161 161 161 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -572.766427151594 -572.799841489056 -0.033414337462 -573.074189087693 -0.274347598638 -573.022771848222 0.051417239471 -573.162800105248 -0.140028257026 -573.170353409348 -0.007553304100 -573.170544420996 -0.000191011648 -573.170628111959 -0.000083690963 -573.170632338021 -0.000004226062 -573.170894097702 -0.000261759681 -573.170894080797 0.000000016905 -573.170894190613 -0.000000109816 -573.170894207152 -0.000000016539 -573.170894217990 -0.000000010838 -573.170894218143 -0.000000000153 -573.170894218158 -0.000000000015 -573.170894218167 -0.000000000009 -573.170894218 17 5.708858397453e+02 -2.821660516291e+03 9.335532502291e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 402653184 MDV= 296905449 LenX= 296905449 LenY= 296876108 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.41051682e-01 -4.94905413e-01 4.63949633e-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 7 7 7 7 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 0.002997761 -0.025873444 -0.000301465 -0.004866541 0.012793449 -0.003173316 0.002087142 0.020801258 -0.001950484 -0.027320576 -0.006815420 -0.022794619 0.000123098 -0.000681444 0.010350478 0.003466263 0.000121594 -0.008778228 -0.003319314 -0.000258834 -0.009566668 -0.001722469 0.000518570 0.000475737 0.001150768 0.000398363 0.002185581 0.007312226 -0.004627428 -0.000424190 -0.002426321 0.017674441 0.003203103 -0.014761006 0.009044540 0.013819582 0.016158030 -0.013781933 0.016803372 -0.000069624 -0.005590409 -0.005332406 0.000204293 0.005788423 -0.004926979 -0.000751136 -0.006161074 0.005654693 0.000227513 0.005836015 0.005271468 0.000229087 0.005902308 0.005479435 0.000388425 -0.006116087 0.005469697 0.001369915 0.005240776 -0.003054161 -0.001142409 -0.006266315 -0.004773399 0.000610682 -0.005503158 -0.004310991 0.000610270 0.005902195 -0.004139155 -0.002184886 -0.006521334 0.006089523 0.001478815 0.003887997 0.000723260 0.004748019 0.006084579 0.007670299 -0.000715687 -0.004207163 0.002708801 -0.001305258 -0.002598780 0.001715336 0.002597676 0.000409218 -0.002728961 0.001974249 -0.000937541 0.001919622 -0.002690962 -0.003984565 -0.003154224 0.013591263 0.006776214 -0.011742928 0.001950695 -0.007255011 0.001612185 0.027320576 0.007715168 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -573.182514078722 -573.182577867333 -0.000063788610 -573.182577302566 0.000000564767 -573.182694614091 -0.000117311525 -573.182694099100 0.000000514991 -573.182694786194 -0.000000687094 -573.182694788137 -0.000000001943 -573.182694789405 -0.000000001269 -573.182694789531 -0.000000000126 -573.182694789552 -0.000000000021 -573.182694789561 -0.000000000008 -573.182694790 11 5.701646805307e+02 -2.800998165056e+03 9.236382077472e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 402653184 MDV= 296905449 LenX= 296905449 LenY= 296876108 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 -14.011985 -14.001371 -13.955714 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0.503915 0.508402 0.515946 0.524135 0.539134 0.550507 0.566058 0.601891 0.609062 0.618275 0.643282 0.691372 0.710773 0.733480 0.780071 0.797941 0.804729 0.843685 0.889173 0.915205 0.921003 0.941633 0.949898 0.953531 0.964655 0.977069 0.982710 0.996569 1.013581 1.021387 1.050441 1.062808 1.068379 1.098816 1.122926 1.143610 1.159188 1.163236 1.165110 1.178601 1.204222 1.241170 1.293409 1.329304 1.383567 1.433576 1.456801 1.484472 1.534240 22.430936 22.497073 22.548963 22.583089 22.617614 22.646235 22.666565 22.678871 22.684764 31.441196 31.452280 31.544592 31.552477 22.047054 22.046838 22.048098 22.048306 15.958825 15.958580 15.956781 15.958233 15.958439 15.956275 15.958123 15.958747 15.957423 1.861575 1.871506 2.031988 1.983625 1.341793 1.390095 1.439051 1.485034 1.527965 1.572708 1.385465 1.235151 1.475557 1.350730 1.306939 1.338395 0.882359 1.048726 1.234430 1.444005 1.148912 1.160078 1.196140 1.234056 1.213596 1.289482 1.270615 1.145298 1.279009 1.335708 1.152438 1.144759 1.024867 1.548378 1.684847 1.800639 1.737162 1.697535 1.876325 1.858520 1.208401 1.156602 0.924822 1.099956 1.194518 1.111511 1.270372 1.217206 1.156876 1.215138 1.187539 1.163893 1.067755 1.254183 1.168560 1.370660 1.296297 1.229087 1.265933 1.436088 1.100866 1.180981 1.515813 1.487171 1.212876 1.506785 1.471703 1.465625 1.566553 1.473095 1.341500 1.260774 1.128009 1.335361 1.625928 1.341439 1.406716 1.493722 1.476349 1.749449 1.696538 1.676263 1.489119 1.915969 1.919977 1.938798 1.774456 1.724926 2.234008 2.176699 2.250550 1.830790 2.450193 2.247250 2.289758 2.041810 2.530870 2.287587 2.749858 2.181487 1.879411 1.907055 1.997443 2.266216 2.362224 2.341972 2.060092 2.033236 2.121383 2.326129 2.833008 2.732417 3.072603 3.031296 3.142648 3.121849 2.964217 3.040776 3.024383 3.079133 2.914123 2.581125 2.952902 2.979590 2.952023 2.745547 2.711230 2.528154 2.702090 2.683443 2.640772 2.629425 2.677328 2.616046 2.706243 2.692121 2.842141 2.896666 3.024460 3.100712 3.274095 3.523591 3.682616 2.872079 57.413339 57.411763 57.413204 57.410809 57.403723 57.391308 57.381352 57.376379 57.371942 80.073863 80.071335 80.068334 80.069664 5.701646805307D+02 PT1700.700S 2017-05-10T19:04:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N N N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.634390 -0.599867 -0.327379 -0.309907 -0.399468 -0.381532 -0.379220 -0.388775 -0.374529 -0.482104 -0.583928 0.132100 0.104194 0.203249 0.209288 0.195722 0.205433 0.202250 0.200211 0.238981 0.198832 0.219590 0.213135 0.189739 0.242944 0.206915 0.234025 0.305425 0.313952 0.309536 0.322722 0.188319 0.224535 0.00000 -9.96598 -9.90669 -9.89958 -9.89654 -9.89620 -9.89525 -9.89317 -9.89308 -0.85794 -0.85270 -0.76650 -0.76263 -0.73605 -0.71303 -0.67533 -0.62857 -0.57722 -0.53479 -0.52337 -0.51915 -0.51384 -0.48063 -0.47855 -0.45437 -0.43322 -0.41449 -0.39627 -0.39347 -0.38098 -0.37778 -0.36429 -0.35110 -0.33808 -0.32679 -0.31692 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22.66657 22.67887 22.68476 31.44120 31.45228 31.54459 31.55248 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 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 -14.01198 -14.00137 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0.04760 0.21131 0.14224 1.17431 0.81422 0.72399 0.61785 0.85725 0.91667 0.87836 0.04200 0.20062 0.13791 1.17431 0.81422 0.72397 0.61764 0.85807 0.91534 0.87852 0.04296 0.19636 0.13997 1.17432 0.81423 0.72512 0.61673 0.84835 0.92036 0.88010 0.04797 0.22335 0.13807 1.17432 0.81422 0.72520 0.61321 0.84336 0.92511 0.87993 0.03598 0.22945 0.12972 1.17426 0.81418 0.72660 0.63906 0.85078 0.94359 0.88459 0.05322 0.23699 0.14101 1.17428 0.81418 0.72527 0.63960 0.85895 0.92837 0.88323 0.07781 0.28887 0.14671 1.17458 0.81406 0.78411 0.26460 0.87800 0.82347 0.78720 0.08873 0.08700 0.17078 1.17455 0.81408 0.77672 0.28264 0.84684 0.85332 0.79375 0.20060 -0.04934 0.18731 0.51361 0.29270 0.51351 0.28715 0.51367 0.29696 0.51341 0.28626 0.51362 0.29264 0.51358 0.29364 0.51265 0.26301 0.51524 0.29915 0.51311 0.27237 0.51380 0.27659 0.51106 0.28437 0.50970 0.24877 0.51268 0.28039 0.51196 0.26511 0.49506 0.19886 0.49476 0.19332 0.49666 0.19782 0.48921 0.18584 0.50673 0.29395 0.50689 0.27506 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 N N N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.628549 -0.610615 -0.345696 -0.335909 -0.386196 -0.363178 -0.361351 -0.388589 -0.370493 -0.464269 -0.537284 0.127451 0.119533 0.193690 0.199338 0.189369 0.200331 0.193737 0.192789 0.224332 0.185612 0.214523 0.209614 0.204569 0.241531 0.206939 0.222934 0.306076 0.311917 0.305525 0.324949 0.199318 0.218049 0.00000 6.76609279e-01 -4.38639356e-01 -1.05334361e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7198 -1.1149 -0.2677 2.0670 -104.7967 -77.6037 -82.0740 -33.8754 -15.8684 -2.0477 -16.6386 10.5544 6.0842 -33.8754 -15.8684 -2.0477 188.6299 -7.9558 -8.5929 -30.2783 2.0965 -63.1966 11.9692 1.8470 -6.2457 24.0944 -9381.4646 -327.2003 -295.4540 -1201.7824 -635.3302 -120.9816 -13.9001 -30.6487 -17.8740 -1466.9457 -1445.8791 -101.6797 -108.4477 -41.3937 -35.6496 0 -573.1826948 3.773E-9 1.869E-5 -12.3703986,7.8469693,4.5234293,-25.1855531,-11.7977392,-1.5224097 C01 [X(C9H20N4)] 0.6766093 -0.4386394 -0.1053344 @ 0.000010771 0.000004791 0.000002700 0.000013564 -0.000081791 0.000049098 0.000015944 0.000005106 0.000009135 0.000021882 -0.000032488 0.000005508 0.000003195 -0.000000789 -0.000031619 0.000014687 0.000000800 0.000021860 -0.000009352 -0.000002493 0.000021369 -0.000025325 -0.000014158 -0.000004004 0.000004369 0.000005520 0.000004966 0.000014415 -0.000005788 0.000007315 0.000009925 -0.000025381 0.000009349 -0.000019781 0.000020032 0.000023359 -0.000049888 0.000085782 -0.000033339 0.000001596 0.000006826 -0.000003390 -0.000002932 0.000007232 0.000014870 -0.000004481 -0.000012780 -0.000005997 0.000001053 -0.000012468 -0.000002216 0.000000410 -0.000010376 0.000002084 0.000001153 -0.000011985 -0.000010612 0.000001808 0.000011017 0.000002912 0.000006846 0.000015731 -0.000009678 0.000000596 0.000006153 -0.000012542 0.000003697 0.000011370 0.000003839 -0.000006592 -0.000009479 -0.000014336 0.000000303 -0.000007395 0.000005410 -0.000000734 -0.000000985 0.000014120 -0.000002361 -0.000009953 -0.000016123 0.000007093 -0.000006671 -0.000010297 -0.000009840 0.000007809 -0.000032317 0.000009922 0.000010572 -0.000005526 0.000001609 0.000029793 0.000008579 -0.000000638 0.000004077 0.000010144 -0.000012912 0.000012368 -0.000024622 164.12309999999997 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,3,1,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,12)(11,13)/CRV:8.3,9.3,10.2,12.2/rA:33NNN2N2CCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s3s10;s2s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s1;s2;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000045181 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C9H20N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.12309999999997 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,3,1,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,12)(11,13)/CRV:8.3,9.3,10.2,12.2/rA:33NNN2N2CCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s3s10;s2s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s1;s2;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30909.inp" -scrdir="/scratch/" chk=000045181-Freq.chk nprocshared=4 mem=3GB #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 000045181 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 14 14 14 14 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 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 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 2 2 2 2 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 (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| 0.000191 0.000056 0.098193 0.029870 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.377972e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 734.0125810932 170 392 170 51 51 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 33 33 33 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 0 164.12309999999997 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,3,1,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,12)(11,13)/CRV:8.3,9.3,10.2,12.2/rA:33NNN2N2CCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s3s10;s2s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s1;s2;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.308550 0.000000 2.425998 11.533441 0.000000 11.175337 2.331443 11.859393 0.000000 5.582095 5.777039 5.988846 5.874803 0.000000 4.549002 7.140771 4.789198 7.238700 1.545296 0.000000 6.980125 4.673247 7.297137 4.772859 1.545434 2.580096 0.000000 3.128397 8.316421 3.497515 8.411314 2.578410 1.545016 3.961385 0.000000 8.109885 3.304813 8.533368 3.396536 2.577423 3.960587 1.544942 5.155804 0.000000 2.463446 9.661638 2.449462 9.758419 3.958847 2.571960 5.152016 1.552090 6.498340 0.000000 9.486946 2.466731 9.842780 2.543189 3.962256 5.157348 2.577301 6.503361 1.553260 7.729212 0.000000 1.401696 10.861289 1.316808 10.970023 5.149689 3.940030 6.487978 2.572163 7.726974 1.523446 9.052403 0.000000 10.641254 1.390257 11.084517 1.318128 5.140180 6.484750 3.941056 7.718297 2.563161 9.042806 1.532529 10.289618 0.000000 5.436780 6.009542 6.269539 5.752205 1.110190 2.181140 2.179719 2.806750 2.800463 4.251724 4.246812 5.287457 5.244029 0.000000 5.780051 5.663572 5.928377 6.109282 1.109772 2.179367 2.181023 2.806727 2.810509 4.248815 4.257272 5.263168 5.275770 1.775749 0.000000 4.697133 7.475032 5.221271 7.292832 2.180736 1.110532 2.806896 2.182100 4.245589 2.799025 5.268671 4.236761 6.650551 2.538621 3.095507 0.000000 5.085287 7.202787 4.801392 7.580671 2.181108 1.109640 2.812809 2.177654 4.255077 2.791804 5.281795 4.201648 6.679069 3.096845 2.533645 1.776363 0.000000 7.345530 4.758809 7.309920 5.269604 2.179927 2.810691 1.110282 4.251605 2.183275 5.269556 2.808086 6.654785 4.244601 3.095173 2.533584 3.132822 2.586697 0.000000 7.073079 5.175472 7.582980 4.861223 2.180150 2.805642 1.110323 4.246705 2.179959 5.264481 2.800671 6.667683 4.214954 2.537150 3.096112 2.574361 3.133012 1.776708 0.000000 3.460866 8.250572 3.378757 8.589783 2.818349 2.183006 4.259573 1.107591 5.288449 2.177018 6.698323 2.779860 7.821756 3.142921 2.591234 3.098343 2.530803 4.450854 4.790092 0.000000 2.870722 8.470381 3.965789 8.317595 2.799354 2.177470 4.241931 1.109757 5.262252 2.201089 6.672499 2.846386 7.779115 2.569445 3.121617 2.538895 3.091797 4.779286 4.434846 1.775732 0.000000 8.010439 3.703975 8.732677 3.185993 2.809496 4.248874 2.181228 5.274348 1.108118 6.679759 2.183383 7.819174 2.772470 2.575345 3.139589 4.437621 4.788688 3.098102 2.534875 5.470640 5.144762 0.000000 8.254387 3.089249 8.499848 3.774039 2.810303 4.254657 2.181462 5.280679 1.108224 6.686795 2.188650 7.811085 2.811309 3.126336 2.587283 4.785624 4.453593 2.539589 3.095981 5.178486 5.446145 1.775266 0.000000 2.707569 9.920154 3.209071 9.804603 4.253544 2.812239 5.279709 2.187684 6.683491 1.109549 7.814178 2.168900 9.170611 4.446121 4.789034 2.581571 3.134881 5.462779 5.155919 3.094132 2.550126 6.805285 7.043615 0.000000 3.355569 9.702223 2.484961 10.008665 4.244045 2.801274 5.269213 2.183730 6.677079 1.102174 7.808441 2.119268 9.177760 4.781605 4.437101 3.124432 2.565222 5.151905 5.443328 2.525734 3.106513 7.029710 6.810030 1.785975 0.000000 9.763757 2.608254 9.856656 3.376512 4.252250 5.282062 2.810252 6.688218 2.185065 7.814182 1.108719 9.177703 2.186456 4.783181 4.446833 5.457507 5.170993 2.584313 3.133809 6.823364 7.029978 3.096133 2.536164 7.946971 7.736190 0.000000 9.542237 3.331741 10.041522 2.724445 4.238691 5.260283 2.795619 6.667497 2.182432 7.790212 1.106418 9.167693 2.156504 4.431511 4.779811 5.135593 5.444642 3.120095 2.561266 7.034115 6.784603 2.536640 3.097216 7.717114 7.911873 1.777939 0.000000 1.017789 10.896384 3.325884 10.576953 5.212017 4.272646 6.563279 2.998558 7.651902 2.613154 9.006683 2.114652 10.134689 4.916137 5.557210 4.261307 4.982593 7.050437 6.551689 3.559605 2.458532 7.453104 7.897167 2.572274 3.662028 9.372861 8.985804 0.000000 1.018218 12.156398 2.712207 12.027528 6.486713 5.522469 7.923377 4.056012 8.996203 3.414224 10.407677 2.114303 11.516484 6.292163 6.604920 5.707482 6.044742 8.300594 8.048939 4.234254 3.745847 8.857213 9.088806 3.686059 4.209986 10.701905 10.490367 1.745065 0.000000 11.139929 1.014886 11.155047 3.260055 5.622626 6.902667 4.535692 8.083010 3.355621 9.376476 2.630611 10.578857 2.110792 6.027942 5.402626 7.324923 6.822774 4.404224 5.160909 7.943295 8.360923 4.004893 2.961819 9.702068 9.313138 2.378414 3.609185 10.809160 11.991786 0.000000 12.116679 1.018323 12.392168 2.519383 6.646677 8.058412 5.616751 9.176104 4.181848 10.561444 3.401929 11.717497 2.075396 6.792155 6.485537 8.405037 8.161680 5.755806 6.109442 9.073175 9.272589 4.417493 3.907870 10.836068 10.634615 3.610856 4.177147 11.691474 12.936280 1.759418 0.000000 2.563776 12.375736 1.043850 12.676145 6.836084 5.712150 8.205801 4.324810 9.384508 3.366855 10.740969 1.976376 11.936908 7.020437 6.730136 6.138162 5.798388 8.270955 8.503089 4.142304 4.617770 9.520007 9.316310 4.039324 3.519677 10.794707 10.954911 3.572397 2.432686 12.014956 13.205323 0.000000 10.756053 3.221806 11.589816 1.037319 5.644807 6.922635 4.556063 8.102059 3.364396 9.396422 2.618153 10.623757 1.954570 5.421814 6.054299 6.835959 7.351009 5.176965 4.430024 8.405098 7.940395 2.979258 4.001347 9.338056 9.710414 3.587645 2.412534 10.093353 11.619463 4.056401 3.537620 12.405403 0.000000 C9H20N4 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 0 164.12309999999997 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,3,1,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,12)(11,13)/CRV:8.3,9.3,10.2,12.2/rA:33NNN2N2CCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s3s10;s2s4s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s1;s2;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.0147022 0.1504181 0.1485081 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= 7021 NPrTT= 34786 LenC2= 5850 LenP2D= 18983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.36D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 161 161 161 161 161 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -572.804181999456 -572.828866210572 -0.024684211116 -573.081746875047 -0.252880664475 -573.012075380622 0.069671494425 -573.172862157663 -0.160786777041 -573.182341970538 -0.009479812874 -573.182525211272 -0.000183240734 -573.182569427729 -0.000044216458 -573.182574461277 -0.000005033547 -573.182726760416 -0.000152299139 -573.182726751408 0.000000009008 -573.182726887540 -0.000000136132 -573.182726912306 -0.000000024766 -573.182726927797 -0.000000015491 -573.182726927986 -0.000000000189 -573.182726928006 -0.000000000020 -573.182726928012 -0.000000000006 -573.182726928 17 5.701644612741e+02 -2.800997768246e+03 9.236379989509e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248044. IVT= 107644 IEndB= 107644 NGot= 402653184 MDV= 296905161 LenX= 296905161 LenY= 296875820 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= 14535 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108150030. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.07D-15 1.00D-09 XBig12= 1.85D+02 5.81D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.07D-15 1.00D-09 XBig12= 1.62D+01 7.08D-01. 99 vectors produced by pass 2 Test12= 6.07D-15 1.00D-09 XBig12= 4.96D-02 3.77D-02. 99 vectors produced by pass 3 Test12= 6.07D-15 1.00D-09 XBig12= 2.13D-05 4.14D-04. 41 vectors produced by pass 4 Test12= 6.07D-15 1.00D-09 XBig12= 7.08D-10 2.99D-06. 3 vectors produced by pass 5 Test12= 6.07D-15 1.00D-09 XBig12= 1.85D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 440 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.336 7.973 124.976 2.277 4.165 98.413 194.638 27.048 253.117 4.712 15.160 161.127 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1162.200S 2017-05-10T19:09:47.000+02:00 -14.01198 -14.00137 -13.95572 -13.94924 -9.96913 -9.96599 -9.90670 -9.89959 -9.89655 -9.89620 -9.89525 -9.89317 -9.89308 -0.85794 -0.85270 -0.76650 -0.76263 -0.73605 -0.71303 -0.67533 -0.62857 -0.57722 -0.53479 -0.52337 -0.51915 -0.51384 -0.48063 -0.47855 -0.45437 -0.43323 -0.41449 -0.39628 -0.39347 -0.38099 -0.37779 -0.36429 -0.35110 -0.33809 -0.32679 -0.31692 -0.30332 -0.29731 -0.29352 -0.28702 -0.28443 -0.27987 -0.26892 -0.19572 -0.19518 -0.18978 -0.18612 0.00081 0.00267 0.04583 0.05391 0.07747 0.09027 0.09478 0.10580 0.10948 0.11471 0.11864 0.12407 0.12997 0.13961 0.14483 0.14874 0.15715 0.16073 0.16583 0.17902 0.17959 0.18418 0.18711 0.19242 0.20298 0.21429 0.21757 0.22556 0.23335 0.24250 0.25175 0.26531 0.27979 0.29155 0.30135 0.30879 0.31102 0.32635 0.33109 0.33240 0.34062 0.36025 0.36734 0.37976 0.38819 0.39420 0.39735 0.40716 0.41282 0.42495 0.43744 0.44305 0.45340 0.45808 0.46902 0.48668 0.48830 0.50391 0.50840 0.51594 0.52414 0.53913 0.55050 0.56606 0.60187 0.60906 0.61827 0.64328 0.69136 0.71077 0.73349 0.78007 0.79794 0.80473 0.84369 0.88918 0.91521 0.92100 0.94163 0.94990 0.95352 0.96465 0.97707 0.98271 0.99656 1.01358 1.02138 1.05044 1.06281 1.06838 1.09881 1.12292 1.14360 1.15918 1.16324 1.16510 1.17860 1.20422 1.24116 1.29341 1.32929 1.38356 1.43356 1.45679 1.48448 1.53424 22.43093 22.49707 22.54896 22.58308 22.61761 22.64623 22.66656 22.67887 22.68476 31.44119 31.45228 31.54458 31.55248 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 N N N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.628511 -0.610621 -0.345674 -0.335874 -0.386153 -0.363189 -0.361372 -0.388645 -0.370494 -0.464149 -0.537240 0.127347 0.119486 0.193683 0.199321 0.189359 0.200330 0.193741 0.192785 0.224330 0.185637 0.214524 0.209607 0.204546 0.241503 0.206920 0.222927 0.306077 0.311919 0.305531 0.324956 0.199337 0.218056 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N N N C C C C C C C C C -0.010515 0.019866 -0.146336 -0.117818 0.006851 0.026501 0.025154 0.021322 0.053638 -0.018101 -0.107393 0.127347 0.119486 0.00000 -6.77975906e-01 4.48568839e-01 2.14286544e-02 1.59335804e+02 7.97275734e+00 1.24976170e+02 2.27716326e+00 4.16517803e+00 9.84129915e+01 -0.0002 0.0007 0.0010 4.0686 10.0928 14.8560 19.3918 24.3395 40.9070 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0045 24.2903 40.1631 45.6379 49.7991 94.4912 95.8957 116.0959 145.1739 145.9975 151.2613 247.4462 273.6242 317.3052 392.1357 398.3444 412.1207 415.6094 431.2119 449.8710 507.5415 520.0321 546.6237 642.1302 671.5295 726.5771 736.1919 761.0605 796.2532 817.6812 837.4806 861.9729 871.3042 897.2277 979.0607 997.3256 1005.7041 1033.1739 1040.9248 1051.5719 1071.5897 1080.8860 1081.7136 1095.0941 1105.1958 1116.2859 1123.2525 1205.9452 1211.3903 1244.6296 1252.6434 1273.6780 1283.2541 1290.4628 1294.7572 1295.2728 1321.6602 1344.0101 1358.4044 1360.6153 1377.3226 1399.1039 1457.0849 1462.0378 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0.0259 0.0278 0.0573 0.1337 0.1659 0.0709 0.1127 0.2376 0.2693 0.2386 0.2203 0.1533 0.3676 0.4035 0.2155 0.8261 1.2489 0.3316 0.3483 0.3969 0.4192 0.5009 0.5713 1.6418 1.5987 0.6395 0.7439 2.5459 2.5022 0.9235 1.9990 0.8910 1.7267 1.4957 2.9555 1.0375 1.0847 1.1229 0.9937 1.3280 1.0574 1.2193 1.1916 1.1683 1.0136 1.2657 1.1225 1.0764 1.3737 1.5068 1.6553 1.8060 3.5412 3.8208 1.3535 1.3543 1.3584 1.3681 1.4109 1.4306 1.4408 2.1990 2.4157 3.9184 4.6567 5.4427 5.4476 5.4767 5.5126 5.5291 5.5829 5.5549 5.7715 5.8284 5.9093 5.9589 6.0121 6.0797 6.1570 6.8658 7.2114 7.6594 7.7585 8.7800 8.9386 9.8827 8.6782 0.7449 1.0113 3.0936 0.8568 1.1281 1.2560 0.4699 0.1105 0.6760 4.6151 4.1810 145.0324 215.3465 26.2879 7.7970 5.2193 47.0679 22.7647 13.9697 22.7754 143.5834 9.0431 20.8306 10.2393 1.8578 0.5851 48.7163 1.0199 79.0729 0.9837 8.0704 1.4633 1.2860 1.4745 2.6463 11.0225 1.4009 0.3901 4.2190 0.0463 5.9991 60.2805 134.0949 8.0180 48.9011 2.6391 19.6383 4.5967 0.5926 4.1554 0.3483 1.0332 1.7136 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