Gaussian 09 GINC-KIMIK2022 CBGUSER 000216801 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.16749999999985 1 1 AuxInfo=1/0/N:21,20,19,12,16,8,9,11,14,18,10,15,13,17,7,6,5,4,3,2,1/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:39OOOO1NN2NCCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;;s5s8;s8;s10;s10;s2s11;s5;s3s13;s12s15;s1s7s14;s4s7;s2;s3;s18;s8;s8;s9;s9;s11;s12;s14;s16;s7;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13587.inp" -scrdir="/scratch/" chk=000216801.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216801 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 3 3 4 5 5 5 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 18 19 19 19 20 20 20 21 21 21 6 17 13 19 15 20 18 6 9 14 17 18 30 9 10 22 23 24 25 11 12 13 26 16 27 15 17 28 16 29 21 31 32 33 34 35 36 37 38 39 1.3684 1.4268 1.3657 1.4539 1.3768 1.4514 1.1976 1.3069 1.4937 1.4017 1.3626 1.4852 1.0304 1.5328 1.5056 1.11 1.1193 1.1245 1.1185 1.4066 1.3925 1.3972 1.0892 1.4058 1.0873 1.4333 1.4005 1.0822 1.3911 1.0885 1.4764 1.0955 1.0945 1.0976 1.0939 1.0996 1.093 1.1049 1.113 1.1053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 15 6 6 9 1 17 17 18 9 9 9 10 10 22 5 5 5 8 8 24 8 8 11 10 10 13 10 10 16 2 2 11 5 5 17 3 3 13 12 12 15 1 1 7 4 4 7 2 2 2 31 31 32 3 3 3 34 34 35 18 18 18 37 37 38 1 2 3 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 19 20 9 14 14 5 18 30 30 10 22 23 22 23 23 8 24 25 24 25 25 11 12 12 13 26 26 16 27 27 11 15 15 17 28 28 13 16 16 15 29 29 7 14 14 7 21 21 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 107.1656 118.7329 117.6754 122.6087 111.2789 126.1016 109.4117 121.5923 117.5464 120.8613 112.6162 111.1016 108.1787 111.17 109.0153 104.3641 110.563 108.9009 108.2385 110.4078 111.436 107.1862 119.3222 120.4447 120.228 120.0944 121.6354 118.2543 120.3076 121.0072 118.6681 112.9437 127.5678 119.4831 105.3073 124.4815 130.2083 114.8589 125.4401 119.698 120.1867 119.0562 120.7549 117.0499 106.836 136.1119 115.8598 131.2636 112.8766 110.0072 110.1676 101.4662 111.3895 111.717 111.6736 110.5895 101.3632 110.3271 110.83 112.3268 110.8914 113.7803 110.3141 113.6822 105.6643 107.1856 105.5914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 6 6 19 19 13 13 13 20 20 15 15 15 9 14 6 6 6 14 14 14 6 6 9 9 18 18 30 30 17 17 30 30 10 10 10 22 22 22 23 23 23 9 9 22 22 23 23 8 8 12 12 8 8 11 11 10 10 26 26 10 10 27 27 2 2 11 11 5 5 28 28 3 3 13 13 4 4 4 7 7 7 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 6 17 17 13 13 19 19 19 15 15 20 20 20 6 6 9 9 9 9 9 9 14 14 14 14 17 17 17 17 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 16 16 16 16 21 21 21 21 21 21 5 7 14 11 15 31 32 33 13 16 34 35 36 1 1 8 24 25 8 24 25 17 28 17 28 1 14 1 14 4 21 4 21 5 24 25 5 24 25 5 24 25 11 12 11 12 11 12 13 26 13 26 16 27 16 27 2 15 2 15 15 29 15 29 3 16 3 16 1 7 1 7 12 29 12 29 37 38 39 37 38 39 -0.1848 179.788 0.2366 175.1146 -5.7439 63.3408 -59.8353 -178.2567 171.6391 -9.0025 -58.5822 -176.1599 66.3024 178.9331 0.0609 -114.3661 7.1071 123.3174 64.3332 -174.1937 -57.9834 0.09 179.5264 -178.7341 0.7023 -0.2081 179.1725 179.8197 -0.7997 0.0713 -179.8589 -179.9573 0.1124 58.3282 -62.2501 178.7525 -67.1295 172.2922 53.2948 178.879 58.3006 -60.6968 62.5463 -118.2694 -172.0332 7.1512 -57.5229 121.6614 179.4744 0.9512 0.2883 -178.2349 -179.0262 -0.5547 0.1507 178.6222 178.7072 -0.5111 -2.7202 178.0615 -0.3596 179.1102 -178.8665 0.6033 0.609 -178.7892 179.7008 0.3026 -0.1966 -179.6203 -179.5883 0.988 -179.1983 1.3411 0.1316 -179.3291 118.8859 0.348 -118.0322 -61.1976 -179.7355 61.8843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11241 LenP2D= 35291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.77D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00084 0.00190 0.00392 0.00638 0.00669 0.00722 0.01063 0.01367 0.01408 0.01528 0.01628 0.01803 0.01861 0.01939 0.01969 0.01997 0.02040 0.02067 0.02089 0.02114 0.02196 0.02202 0.02822 0.03584 0.03769 0.04349 0.04885 0.05509 0.05996 0.07372 0.07608 0.09109 0.09377 0.10015 0.10042 0.10649 0.10713 0.12811 0.13044 0.15005 0.15485 0.15980 0.15992 0.15996 0.16003 0.16003 0.16012 0.16022 0.16047 0.16068 0.16075 0.16247 0.16563 0.17179 0.21300 0.21970 0.22465 0.22651 0.23641 0.24237 0.24595 0.24743 0.24969 0.25031 0.25344 0.25665 0.25987 0.27108 0.28472 0.31308 0.31421 0.31709 0.32177 0.32313 0.32580 0.32663 0.33117 0.33199 0.33440 0.33731 0.33950 0.34141 0.34278 0.34364 0.34439 0.34608 0.34745 0.34925 0.35137 0.35400 0.35733 0.36368 0.37259 0.38031 0.38809 0.39710 0.41505 0.42743 0.43288 0.44165 0.45496 0.45893 0.46634 0.47848 0.48706 0.50928 0.54573 0.56728 0.66885 1.03220 RFO step: Lambda=-1.50918570D-08. 1 2 3 0.00131293 0.00000157 0.00000000 0.00000139 0.00000010 0.00000010 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 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 2.76352 2.65905 2.61409 2.80141 2.62969 2.78406 2.35393 2.59039 2.79344 2.62276 2.59375 2.74600 1.93618 2.96751 2.85860 2.08844 2.08915 2.08260 2.08262 2.66839 2.68813 2.67132 2.07069 2.66274 2.07159 2.72931 2.63552 2.04998 2.67332 2.06572 2.86182 2.07911 2.08303 2.07802 2.08932 2.07609 2.08907 2.08854 2.07659 2.09019 1.89928 2.16102 2.06809 2.04313 1.99082 2.23357 1.79576 2.19999 2.03304 2.04969 1.96460 1.90144 1.83504 1.94755 1.93820 1.87138 1.93569 1.87779 1.87681 1.91868 1.94604 1.90704 2.09835 2.11373 2.07074 2.12972 2.11962 2.03363 2.10313 2.09822 2.08120 1.99307 2.21821 2.07162 1.85036 2.14518 2.28764 2.03912 2.16252 2.08153 2.10938 2.08171 2.09205 2.09808 1.88781 2.29666 2.10640 2.20491 1.97185 1.93449 1.93363 1.80918 1.91876 1.93575 1.92992 1.93513 1.82914 1.93348 1.91799 1.92662 1.91933 1.95836 1.89999 1.92870 1.89995 1.88555 1.88994 -0.03104 3.12325 0.01547 2.89401 -0.27351 1.21620 -0.91881 -2.98927 -3.11986 0.01524 -1.09054 3.12412 1.05485 3.00464 0.03700 -1.28084 0.81810 2.87043 1.65891 -2.52533 -0.47300 -0.02893 3.11123 -2.97374 0.16642 0.27452 -2.91004 -2.90079 0.19784 0.05166 -3.08247 -3.05594 0.09313 1.12965 -0.94480 -3.06251 -1.04017 -3.11462 1.05086 -3.04129 1.16745 -0.95026 1.39715 -1.71503 -2.74185 0.42915 -0.65500 2.51601 -3.10821 0.05641 0.00468 -3.11388 3.11010 -0.07021 -0.00254 3.10034 3.12567 0.00765 -0.03788 3.12729 -0.01233 3.13853 -3.11559 0.03527 -0.00134 -3.13675 3.11330 -0.02212 0.00667 -3.09585 -3.13332 0.04734 -3.11028 0.02198 0.02467 -3.12625 2.27044 0.16632 -1.90714 -0.87913 -2.98325 1.22648 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00000 0.00008 -0.00008 0.00006 -0.00002 -0.00004 -0.00003 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00004 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00014 -0.00007 0.00010 -0.00001 0.00006 0.00008 0.00018 -0.00002 -0.00009 -0.00123 -0.00134 0.00080 0.00082 0.00082 -0.00063 -0.00079 0.00085 0.00082 0.00085 0.00007 -0.00021 -0.00010 -0.00014 -0.00012 0.00025 0.00021 0.00023 0.00016 0.00010 -0.00017 -0.00023 -0.00206 -0.00196 -0.00178 -0.00169 0.00005 -0.00003 -0.00023 -0.00031 0.00002 0.00008 0.00003 -0.00004 0.00002 -0.00004 -0.00004 0.00002 -0.00003 0.00036 0.00038 0.00044 0.00046 0.00046 0.00048 0.00005 0.00004 0.00003 0.00002 -0.00008 -0.00006 -0.00006 -0.00004 -0.00006 0.00004 -0.00006 0.00005 0.00002 0.00011 0.00001 0.00010 -0.00011 0.00004 -0.00023 -0.00008 -0.00004 -0.00012 0.00003 -0.00005 0.00021 0.00012 0.00005 -0.00005 -0.00156 -0.00141 -0.00151 -0.00148 -0.00132 -0.00143 2.76394 2.65901 2.61408 2.80142 2.62974 2.78405 2.35392 2.59015 2.79354 2.62275 2.59369 2.74598 1.93619 2.96748 2.85858 2.08843 2.08916 2.08261 2.08262 2.66838 2.68814 2.67132 2.07069 2.66273 2.07159 2.72927 2.63556 2.04998 2.67332 2.06572 2.86191 2.07910 2.08304 2.07802 2.08932 2.07608 2.08907 2.08855 2.07658 2.09018 1.89915 2.16090 2.06807 2.04314 1.99095 2.23349 1.79574 2.20014 2.03304 2.04955 1.96462 1.90148 1.83496 1.94757 1.93819 1.87140 1.93574 1.87773 1.87678 1.91865 1.94605 1.90709 2.09834 2.11374 2.07074 2.12971 2.11963 2.03363 2.10313 2.09822 2.08119 1.99311 2.21817 2.07163 1.85032 2.14512 2.28774 2.03909 2.16253 2.08154 2.10937 2.08172 2.09206 2.09808 1.88789 2.29659 2.10646 2.20489 1.97181 1.93446 1.93363 1.80918 1.91875 1.93578 1.92992 1.93516 1.82913 1.93345 1.91800 1.92661 1.91932 1.95822 1.89992 1.92880 1.89994 1.88561 1.89002 -0.03086 3.12323 0.01538 2.89279 -0.27484 1.21700 -0.91799 -2.98844 -3.12049 0.01445 -1.08969 3.12494 1.05570 3.00471 0.03679 -1.28094 0.81796 2.87031 1.65917 -2.52513 -0.47277 -0.02877 3.11132 -2.97391 0.16618 0.27246 -2.91200 -2.90257 0.19615 0.05170 -3.08250 -3.05617 0.09282 1.12967 -0.94471 -3.06248 -1.04021 -3.11460 1.05082 -3.04132 1.16747 -0.95029 1.39751 -1.71465 -2.74141 0.42961 -0.65454 2.51649 -3.10817 0.05645 0.00471 -3.11386 3.11002 -0.07027 -0.00259 3.10030 3.12560 0.00769 -0.03794 3.12733 -0.01232 3.13864 -3.11558 0.03538 -0.00145 -3.13671 3.11307 -0.02220 0.00664 -3.09597 -3.13329 0.04729 -3.11007 0.02210 0.02472 -3.12630 2.26888 0.16491 -1.90865 -0.88060 -2.98457 1.22505 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000006 0.006612 0.001313 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.144647e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 5 5 5 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 18 19 19 19 20 20 20 21 21 21 6 17 13 19 15 20 18 6 9 14 17 18 30 9 10 22 23 24 25 11 12 13 26 16 27 15 17 28 16 29 21 31 32 33 34 35 36 37 38 39 1.4624 1.4071 1.3833 1.4824 1.3916 1.4733 1.2456 1.3708 1.4782 1.3879 1.3726 1.4531 1.0246 1.5703 1.5127 1.1052 1.1055 1.1021 1.1021 1.412 1.4225 1.4136 1.0958 1.4091 1.0962 1.4443 1.3947 1.0848 1.4147 1.0931 1.5144 1.1002 1.1023 1.0996 1.1056 1.0986 1.1055 1.1052 1.0989 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 6 13 15 6 6 9 1 17 17 18 9 9 9 10 10 22 5 5 5 8 8 24 8 8 11 10 10 13 10 10 16 2 2 11 5 5 17 3 3 13 12 12 15 1 1 7 4 4 7 2 2 2 31 31 32 3 3 3 34 34 35 18 18 18 37 37 38 1 2 3 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 19 20 9 14 14 5 18 30 30 10 22 23 22 23 23 8 24 25 24 25 25 11 12 12 13 26 26 16 27 27 11 15 15 17 28 28 13 16 16 15 29 29 7 14 14 7 21 21 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 108.8209 123.8173 118.4931 117.0625 114.0658 127.9743 102.8897 126.0501 116.4845 117.4388 112.5633 108.9447 105.1401 111.5863 111.051 107.2221 110.9069 107.5892 107.5334 109.9321 111.4997 109.2652 120.2266 121.1077 118.6448 122.0239 121.4454 116.5185 120.5004 120.219 119.244 114.1947 127.0943 118.6951 106.0181 122.91 131.0718 116.8327 123.9032 119.263 120.8587 119.2734 119.8658 120.2113 108.1637 131.589 120.6877 126.3323 112.9785 110.8378 110.7887 103.6584 109.9368 110.9103 110.5763 110.8748 104.802 110.7802 109.8926 110.3871 109.9694 112.2057 108.8612 110.5063 108.8591 108.034 108.2856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 17 6 6 19 19 13 13 13 20 20 15 15 15 9 14 6 6 6 14 14 14 6 6 9 9 18 18 30 30 17 17 30 30 10 10 10 22 22 22 23 23 23 9 9 22 22 23 23 8 8 12 12 8 8 11 11 10 10 26 26 10 10 27 27 2 2 11 11 5 5 28 28 3 3 13 13 4 4 4 7 7 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 6 17 17 13 13 19 19 19 15 15 20 20 20 6 6 9 9 9 9 9 9 14 14 14 14 17 17 17 17 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 16 16 16 16 21 21 21 21 21 5 7 14 11 15 31 32 33 13 16 34 35 36 1 1 8 24 25 8 24 25 17 28 17 28 1 14 1 14 4 21 4 21 5 24 25 5 24 25 5 24 25 11 12 11 12 11 12 13 26 13 26 16 27 16 27 2 15 2 15 15 29 15 29 3 16 3 16 1 7 1 7 12 29 12 29 37 38 39 37 38 -1.7783 178.9491 0.8864 165.8148 -15.6707 69.6831 -52.6442 -171.2723 -178.7549 0.8731 -62.4831 178.999 60.4382 172.1533 2.1198 -73.3867 46.8736 164.4638 95.0488 -144.6909 -27.1007 -1.6578 178.2602 -170.3828 9.5351 15.7287 -166.7328 -166.2029 11.3356 2.9597 -176.6123 -175.0923 5.3358 64.7241 -54.1329 -175.4687 -59.5974 -178.4544 60.2098 -174.2529 66.8901 -54.4457 80.0508 -98.2639 -157.0966 24.5886 -37.5285 144.1567 -178.0875 3.2319 0.2684 -178.4122 178.1955 -4.0225 -0.1453 177.6366 179.0874 0.4382 -2.1705 179.1803 -0.7067 179.8244 -178.5101 2.021 -0.0766 -179.7226 178.3787 -1.2674 0.3824 -177.379 -179.5262 2.7124 -178.2061 1.2596 1.4134 -179.1209 130.0866 9.5293 -109.271 -50.3703 -170.9277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.16749999999985 AuxInfo=1/0/N:21,20,19,12,16,8,9,11,14,18,10,15,13,17,7,6,5,4,3,2,1/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:39OOOO1NN2NCCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;;s5s8;s8;s10;s10;s2s11;s5;s3s13;s12s15;s1s7s14;s4s7;s2;s3;s18;s8;s8;s9;s9;s11;s12;s14;s16;s7;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.097070 0.000000 6.487552 2.849638 0.000000 2.368538 7.795668 7.639084 0.000000 2.183812 5.517737 6.324679 4.488870 0.000000 1.368373 5.202799 6.083823 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3.577524 3.634368 0.000000 4.268399 4.878552 5.758037 6.642580 2.511541 3.115389 5.684064 0.000000 3.619070 5.463884 6.482974 6.222132 1.478225 2.430630 4.991945 1.570339 0.000000 4.153960 3.673595 4.246550 6.397218 3.063354 2.977098 5.986930 1.512707 2.564604 0.000000 5.024180 2.348333 3.704953 7.343429 3.998502 3.712441 7.100432 2.536296 3.311644 1.412050 0.000000 3.783241 4.220651 3.752186 5.548252 3.429483 3.024592 5.530770 2.556414 3.495360 1.422497 2.437863 0.000000 5.523689 1.383314 2.415962 7.567143 5.000058 4.371066 7.746591 3.849789 4.573882 2.471655 1.413601 2.844001 0.000000 2.269039 7.352632 7.514231 4.270465 1.387903 2.314503 2.523936 3.463881 2.576081 4.168400 5.271735 4.257207 6.247167 0.000000 5.231262 2.531702 1.391574 6.838351 5.222583 4.390781 7.377769 4.368882 5.152120 2.856711 2.458622 2.455924 1.444289 6.292783 0.000000 4.401286 3.779624 2.476666 5.811548 4.541582 3.785823 6.313259 3.849224 4.698970 2.458369 2.814677 1.409061 2.466721 5.398381 1.414657 0.000000 1.407110 7.665010 7.363019 2.897389 2.222518 2.333721 1.372555 4.408963 3.664666 4.720475 5.793982 4.437416 6.516007 1.394656 6.294979 5.321877 0.000000 2.954203 9.400683 8.410986 1.245644 4.693722 4.387377 1.453123 6.702330 6.146741 6.736771 7.793362 6.031879 8.216041 3.846840 7.623659 6.540798 2.518523 0.000000 7.721495 1.482444 2.771455 9.581006 7.381620 6.630148 10.049194 6.277745 6.912032 4.978955 3.745700 5.270728 2.528597 8.671235 3.097557 4.499394 8.854069 10.375653 0.000000 6.442793 4.382957 1.473259 7.189505 7.118886 6.064478 8.404323 6.638705 7.367275 5.156170 4.920282 4.294531 3.770474 7.975945 2.462322 2.886067 7.604665 8.225264 4.123607 0.000000 4.428696 10.914687 9.862667 2.465838 6.016821 5.845773 2.474509 8.042321 7.450123 8.179822 9.277417 7.466433 9.723288 4.992835 9.105377 7.986176 3.794560 1.514412 11.882175 9.588634 0.000000 4.352439 5.767635 6.276710 6.435993 2.752019 3.501169 5.361404 1.105154 2.194125 2.177096 3.431066 2.703355 4.628751 3.282488 4.896224 4.098142 4.228282 6.392061 7.099916 6.975447 7.640328 0.000000 5.318924 4.922714 6.242929 7.740564 3.416719 4.094349 6.694155 1.105530 2.143598 2.170688 2.724771 3.402912 4.112336 4.356692 4.884635 4.582731 5.420714 7.768583 6.335833 7.256400 9.082769 1.779618 0.000000 3.962248 4.900928 6.267808 6.677375 2.093870 2.601769 5.634001 2.204647 1.102064 2.777030 3.040938 3.868735 4.231737 3.358573 5.018425 4.857521 4.280540 6.709854 6.356538 7.288529 8.056918 3.105388 2.517651 0.000000 4.302349 6.410943 7.560016 6.796145 2.093157 3.315130 5.232247 2.224654 1.102078 3.519236 4.260349 4.452998 5.586044 2.711537 6.215326 5.726051 4.020380 6.530179 7.879898 8.444845 7.701457 2.553842 2.457400 1.797384 0.000000 5.675772 2.486107 4.554832 8.157516 4.342959 4.262608 7.709060 2.771040 3.354908 2.192934 1.095763 3.445442 2.140597 5.662613 3.433856 3.909605 6.357553 8.521278 3.943957 5.869451 9.988201 3.791945 2.571936 2.868003 4.141032 0.000000 3.557685 5.316145 4.639075 5.018322 3.347577 3.140191 4.887347 2.778741 3.655598 2.189735 3.436180 1.096236 3.939748 3.826497 3.441236 2.167121 3.939011 5.387897 6.347858 4.930777 6.744238 2.493206 3.725093 4.285554 4.468560 4.363741 0.000000 3.335472 8.086303 8.402750 5.069806 2.176954 3.332779 3.025977 3.755914 2.903119 4.755449 5.897061 4.963013 6.997740 1.084805 7.127901 6.212203 2.260503 4.448256 9.453992 8.896394 5.371210 3.403551 4.479607 3.795108 2.620557 6.177420 4.452606 0.000000 4.617222 4.693315 2.743134 5.492314 5.160639 4.334093 6.318878 4.719634 5.531791 3.442978 3.907745 2.164887 3.460771 5.817369 2.176311 1.093135 5.520227 6.324260 5.198900 2.550211 7.699627 4.787662 5.520267 5.779145 6.530826 5.002695 2.479355 6.649782 0.000000 3.305230 9.700825 9.268745 3.236349 4.033567 4.371522 1.024584 6.094213 5.339689 6.605517 7.766609 6.252080 8.526241 2.764860 8.234337 7.149473 2.046453 2.129193 10.884449 9.356134 2.564896 5.681256 7.031587 6.052882 5.373080 8.300543 5.549309 2.895670 7.189252 0.000000 7.540518 2.137404 2.473052 9.215624 7.501634 6.581928 9.899705 6.734020 7.231829 5.367108 4.243931 5.471590 2.923464 8.754198 3.138177 4.534579 8.773522 10.094982 1.100216 3.663908 11.584136 7.539826 6.942843 6.660034 8.253502 4.578920 6.518995 9.620944 5.093230 10.788867 0.000000 8.141416 2.138372 2.649067 9.865810 7.814327 7.103861 10.387444 6.490754 7.337101 5.148961 4.047940 5.290106 2.816724 9.046753 3.102576 4.427862 9.225747 10.678215 1.102291 3.854306 12.170898 7.195943 6.532250 6.916287 8.299472 4.361598 6.316925 9.799552 5.021981 11.220488 1.803492 0.000000 8.520586 2.043701 3.866455 10.502955 8.026100 7.350850 10.868035 6.865742 7.427610 5.696968 4.357553 6.171895 3.346694 9.362110 4.136212 5.519799 9.631722 11.260818 1.099640 5.194827 12.772282 7.757488 6.782935 6.767798 8.328233 4.290916 7.261921 10.103758 6.269953 11.674797 1.811983 1.810046 0.000000 6.762215 4.892018 2.133940 7.388758 7.354320 6.425363 8.546686 6.660094 7.568690 5.225685 5.161455 4.235687 4.145326 8.123087 2.793181 2.884866 7.792261 8.375302 4.694999 1.105619 9.694954 6.850670 7.259102 7.626718 8.604689 6.150182 4.733255 8.973425 2.351558 9.456956 4.438920 4.208459 5.767477 0.000000 7.376874 4.794860 2.050478 8.035804 8.102354 7.001506 9.369816 7.631648 8.327971 6.131103 5.737943 5.357717 4.465581 8.992867 3.326761 3.953357 8.590397 9.122742 4.199042 1.098617 10.461692 8.021973 8.197589 8.164820 9.415269 6.604840 6.025667 9.933825 3.644608 10.340692 3.584528 3.900632 5.182453 1.804423 0.000000 5.714592 4.870144 2.132662 6.232791 6.687375 5.536231 7.614469 6.594279 7.146013 5.179076 5.122094 4.197171 4.122146 7.442971 2.777450 2.867091 6.912440 7.321447 4.808009 1.105489 8.656741 6.890749 7.343569 7.101665 8.225117 6.115352 4.707786 8.413555 2.357643 8.595267 4.240565 4.727186 5.872984 1.815507 1.805164 0.000000 4.932046 11.358762 10.359605 3.241281 6.227097 6.262720 2.708774 8.098688 7.583828 8.374900 9.571005 7.677048 10.116119 5.060410 9.521040 8.318105 4.052842 2.186334 12.379233 10.102085 1.105210 7.564518 9.101144 8.307509 7.724803 10.266259 6.845858 5.239325 8.038569 2.467509 12.161282 12.612136 13.275238 10.106481 11.025886 9.229465 0.000000 5.045562 11.320935 10.010286 2.613429 6.826458 6.496194 3.399600 8.765836 8.271259 8.753350 9.817029 7.906676 10.129490 5.901936 9.380228 8.262772 4.630553 2.139383 12.184292 9.581028 1.098883 8.366926 9.834986 8.848674 8.609523 10.597451 7.193208 6.355653 7.844318 3.625240 11.814780 12.434267 13.113480 9.673208 10.394703 8.604841 1.792815 0.000000 4.777022 11.366513 10.486939 3.120174 6.294336 6.163033 2.832688 8.507506 7.729793 8.719152 9.755377 8.133961 10.240056 5.259621 9.721386 8.684989 4.121745 2.165744 12.366066 10.291494 1.106081 8.184875 9.517146 8.258947 7.908868 10.389331 7.484632 5.591853 8.480990 2.755035 12.047005 12.737890 13.205992 10.484240 11.139514 9.340131 1.789358 1.787083 0.000000 0.5147092 0.1475250 0.1226539 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= 231 231 232 233 233 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11058 LenP2D= 34635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.29D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 234 234 235 235 235 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1007.42591619174 -1006.86327527963 0.562640912107 -1007.50354926628 -0.640273986654 -1006.72265202166 0.780897244620 -1007.78079295742 -1.058140935761 -1007.79150919991 -0.010716242485 -1007.80230552202 -0.010796322113 -1007.80415256381 -0.001847041784 -1007.80508156172 -0.000928997912 -1007.80523089673 -0.000149335011 -1007.80520024300 0.000030653726 -1007.80536952800 -0.000169285001 -1007.80539061096 -0.000021082958 -1007.80539475727 -0.000004146309 -1007.80539664629 -0.000001889017 -1007.80539310090 0.000003545387 -1007.80539708571 -0.000003984811 -1007.80539727805 -0.000000192338 -1007.80539737197 -0.000000093922 -1007.80539737520 -0.000000003231 -1007.80539737564 -0.000000000437 -1007.80539737576 -0.000000000119 -1007.80539737574 0.000000000023 -1007.80539738 23 1.004191574432e+03 -5.673300455756e+03 1.991625044388e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.81564615e+00 -8.87160054e-01 2.43330237e+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 39 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010435676 0.003164398 0.015959482 -0.001040667 -0.001725837 -0.002591089 -0.000121957 0.006920536 0.002765503 -0.017085661 0.015476616 -0.067307738 0.021599627 -0.006728985 0.033281126 -0.047221509 -0.015553074 -0.054188662 0.002216543 -0.003128473 0.012158053 -0.008964473 -0.005825863 0.014271832 -0.003251540 -0.016758867 -0.012392161 0.001506093 -0.010882163 -0.000086136 0.005251928 0.000330624 0.007924834 0.002980734 0.008661235 0.005839767 0.008035158 -0.008871297 0.003940055 0.003072759 0.004134497 0.001298629 -0.004514148 -0.010034603 -0.012714981 0.004823639 0.002734593 0.009326026 0.003229502 0.000919230 0.002477798 0.012733531 -0.015794628 0.059439400 -0.009863209 -0.003857089 -0.017979100 -0.008394647 0.004707625 -0.011444883 0.023705369 0.022068721 -0.003426002 0.000814257 0.001077292 -0.002924778 0.007702809 0.000992220 -0.004454242 0.010991449 0.007414177 0.008530558 -0.000599433 0.008836367 -0.002615440 -0.001888732 -0.002029896 -0.003303527 0.003463790 -0.001569527 0.005056633 -0.001082924 -0.001645453 0.000552022 -0.000281560 0.003411371 0.001504235 -0.000716080 0.001351873 -0.004690210 -0.003251773 0.003233416 -0.002909926 -0.004462123 0.003258238 -0.000895627 -0.004703759 0.004881431 -0.002791405 -0.001469534 0.000859336 0.007939514 0.001138730 0.006279015 0.005716134 0.006273590 0.005624646 0.003379882 -0.003576192 -0.002598955 0.001614508 -0.004900898 -0.005561985 0.002766394 -0.002584365 -0.003770757 0.000973524 0.067307738 0.013404226 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1007.83617731665 -1007.83618979925 -0.000012482605 -1007.83618974002 0.000000059232 -1007.83618950306 0.000000236962 -1007.83618983383 -0.000000330770 -1007.83618988024 -0.000000046410 -1007.83618988146 -0.000000001218 -1007.83618988150 -0.000000000048 -1007.83618988152 -0.000000000014 -1007.83618988151 0.000000000005 -1007.83618988 10 1.003291289662e+03 -5.624231565986e+03 1.967956324301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -19.019408 -18.900583 -18.888058 -18.887029 -14.272751 -14.258735 -14.207392 -10.187557 -10.155722 -10.122475 -10.101133 -10.077134 -10.074896 -10.043567 -10.042131 -10.028079 -10.025382 -10.024792 -10.017405 -10.012292 -10.006822 -1.239072 -1.109214 -1.088607 -1.080430 -1.057770 -1.025834 -0.922544 -0.896079 -0.872266 -0.821936 -0.811055 -0.791515 -0.768010 -0.756339 -0.742736 -0.721274 -0.709722 -0.677102 -0.664115 -0.657255 -0.636765 -0.624662 -0.610017 -0.585582 -0.581535 -0.560619 -0.556399 -0.550852 -0.545965 -0.534561 -0.522203 -0.513842 -0.513572 -0.500381 -0.496715 -0.493560 -0.490346 -0.482666 -0.475634 -0.473095 -0.470155 -0.466860 -0.457116 -0.453361 -0.440399 -0.437044 -0.435315 -0.423930 -0.393327 -0.386642 -0.378913 -0.368983 -0.359083 -0.348665 -0.314978 -0.281750 -0.257522 -0.197171 -0.166813 -0.144030 -0.138794 -0.134085 -0.091887 -0.089787 -0.068864 -0.053608 -0.045342 -0.044205 -0.033207 -0.020717 -0.016511 -0.010468 -0.009923 0.001225 0.005627 0.013523 0.020131 0.022927 0.029867 0.038207 0.041859 0.045955 0.051084 0.053720 0.065383 0.075832 0.079320 0.083051 0.084293 0.093775 0.099283 0.102202 0.104982 0.110150 0.115127 0.126436 0.132651 0.133436 0.134606 0.149356 0.153570 0.157055 0.163726 0.164901 0.176643 0.178918 0.183737 0.189367 0.193307 0.206180 0.207300 0.209285 0.216616 0.220716 0.235057 0.237219 0.245158 0.250861 0.255856 0.263526 0.265384 0.275670 0.279848 0.285835 0.292338 0.311213 0.312454 0.317097 0.326616 0.335169 0.337590 0.349080 0.357528 0.377488 0.385095 0.400935 0.407360 0.410689 0.424895 0.435646 0.457765 0.464122 0.478808 0.492001 0.498028 0.530429 0.535874 0.543325 0.554641 0.567461 0.588073 0.591536 0.613981 0.629069 0.635559 0.648453 0.663248 0.674901 0.684171 0.699063 0.713326 0.732547 0.745858 0.748847 0.757749 0.760782 0.788818 0.795829 0.808862 0.832526 0.841554 0.861000 0.872606 0.904488 0.911598 0.921426 0.945430 0.946573 0.957048 0.965448 0.966271 0.978154 0.986570 0.998335 1.006988 1.010114 1.023935 1.040879 1.050481 1.065143 1.096579 1.118176 1.150138 1.179039 1.219208 1.260511 1.271210 1.279766 1.307785 1.373286 1.515573 1.579815 1.675163 1.700748 22.144888 22.178470 22.262288 22.375995 22.422995 22.429388 22.446322 22.460539 22.482855 22.487095 22.517120 22.548724 22.609756 22.677580 31.168507 31.275724 31.319034 41.320707 41.391131 41.453549 41.465747 29.114775 29.116137 29.116368 29.116592 22.044256 22.048360 22.044646 15.956785 15.958711 15.954255 15.957675 15.956312 15.956089 15.958098 15.956503 15.955395 15.958250 15.954458 15.954655 15.954105 15.953244 2.249929 2.404068 2.495595 2.498592 2.622307 2.205322 2.050773 1.549724 1.665511 1.648238 1.685956 1.680972 1.691406 1.835740 1.682691 1.613938 1.662145 1.727383 1.611803 1.487987 1.538801 1.502817 1.470865 1.562065 1.509943 1.463468 1.521428 1.602304 1.290208 1.481975 1.391309 1.656369 1.457083 1.764357 1.290859 2.008132 1.244561 1.382322 1.482039 1.430467 1.313638 1.912204 1.574825 1.600712 1.259554 1.534933 1.617583 1.432845 2.057772 1.788664 1.607571 1.773213 2.111957 2.441494 1.519643 1.991913 2.358622 1.975844 2.915254 2.202928 1.536618 1.785280 2.161890 1.713578 2.009601 2.069298 1.709547 1.611848 1.988708 1.227605 1.754643 1.484279 1.354350 1.587522 1.551980 1.681808 1.383951 1.573606 1.455685 1.158211 1.451736 1.287008 1.539089 1.465555 1.276117 1.724969 1.192745 1.809602 1.781783 1.952324 1.558359 1.305787 1.413517 1.328481 1.210715 1.215243 1.933382 1.618941 1.211133 1.354923 1.510428 1.358359 1.477934 1.237379 1.446777 1.406721 1.644772 1.543281 2.014530 1.593708 1.598304 1.865087 1.843013 2.102391 1.840667 2.064150 2.216726 2.573888 1.699452 2.072578 1.906211 1.865067 1.940229 1.512413 2.270237 2.155591 1.887913 2.246450 2.162783 2.387595 1.758845 1.880053 1.948642 2.730023 2.533180 1.976419 1.794235 2.038459 1.963148 2.384211 2.000366 2.004623 2.324088 2.414534 2.804172 2.106765 2.215706 2.164809 2.325782 2.289279 2.360828 2.280139 2.315862 2.514226 2.566120 2.512892 2.656472 2.625121 2.540706 2.859058 2.596012 2.711489 2.759218 2.740014 2.743943 2.723956 2.882707 2.897248 2.962808 2.883974 2.868585 2.827160 2.949169 2.786320 2.920446 2.937504 2.635762 2.727788 2.758395 2.786389 2.681807 2.671985 2.645585 2.611048 2.827517 2.851104 2.874564 2.756387 2.882053 2.930505 2.830060 2.571823 3.168435 2.916677 2.917687 3.059494 3.798962 3.334131 3.336817 3.012353 5.088375 5.287560 5.390497 5.417341 57.402625 57.409649 57.404973 57.408082 57.390578 57.397644 57.398961 57.398817 57.405964 57.387731 57.396440 57.384690 57.398708 57.383489 80.097950 80.047346 80.072245 105.842455 105.847163 105.842936 105.839956 1.003291289662D+03 PT11022.400S 2017-11-22T00:14:55.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.101359 -0.248061 -0.282827 -0.103599 0.001744 0.120464 -0.444586 -0.590524 -0.377563 0.561395 -0.492691 -0.490729 0.206145 -0.284417 0.223169 -0.330290 0.406893 0.301816 -0.498441 -0.533864 -0.807905 0.236228 0.274820 0.286139 0.271326 0.258654 0.231822 0.326931 0.253349 0.361434 0.241960 0.233864 0.233184 0.236464 0.255020 0.227575 0.269240 0.295491 0.271729 1.00000 -14.25873 -14.20739 -10.18756 -10.15572 -10.12247 -10.10113 -10.07713 -10.07490 -10.04357 -10.04213 -10.02808 -10.02538 -10.02479 -10.01741 -10.01229 -10.00682 -1.23907 -1.10921 -1.08861 -1.08043 -1.05777 -1.02583 -0.92254 -0.89608 -0.87227 -0.82194 -0.81106 -0.79151 -0.76801 -0.75634 -0.74274 -0.72127 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0.38509 0.40093 0.40736 0.41069 0.42490 0.43565 0.45777 0.46412 0.47881 0.49200 0.49803 0.53043 0.53587 0.54333 0.55464 0.56746 0.58807 0.59154 0.61398 0.62907 0.63556 0.64845 0.66325 0.67490 0.68417 0.69906 0.71333 0.73255 0.74586 0.74885 0.75775 0.76078 0.78882 0.79583 0.80886 0.83253 0.84155 0.86100 0.87261 0.90449 0.91160 0.92143 0.94543 0.94657 0.95705 0.96545 0.96627 0.97815 0.98657 0.99834 1.00699 1.01011 1.02393 1.04088 1.05048 1.06514 1.09658 1.11818 1.15014 1.17904 1.21921 1.26051 1.27121 1.27977 1.30778 1.37329 1.51557 1.57982 1.67516 1.70075 22.14489 22.17847 22.26229 22.37600 22.42300 22.42939 22.44632 22.46054 22.48286 22.48709 22.51712 22.54872 22.60976 22.67758 31.16851 31.27572 31.31903 41.32071 41.39113 41.45355 41.46575 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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0.14580 0.19359 1.17443 0.81396 0.77254 0.33464 0.86367 0.81235 0.85979 0.08533 -0.07335 0.13044 1.17430 0.81410 0.74767 0.53437 0.85929 0.94627 0.83595 0.10787 0.12540 0.17789 1.17440 0.81425 0.78978 0.21657 0.82673 0.88228 0.82471 -0.06350 -0.00045 0.10703 1.17466 0.81409 0.80379 0.24627 0.92246 0.79034 0.73062 0.04052 0.07138 0.14263 1.17439 0.81427 0.75414 0.68634 0.78683 0.87048 0.96542 0.11244 0.13562 0.19015 1.17436 0.81429 0.75031 0.69746 0.96595 0.70864 0.95742 0.20054 0.07778 0.18542 1.17415 0.81433 0.72472 0.73467 0.85125 0.96852 0.93481 0.12723 0.26108 0.18802 0.51111 0.24790 0.50655 0.22530 0.50617 0.20488 0.50897 0.23816 0.50973 0.22280 0.51569 0.24749 0.50016 0.18234 0.51309 0.22981 0.48359 0.15696 0.51083 0.23981 0.51133 0.25239 0.51212 0.24361 0.51017 0.25287 0.51084 0.22706 0.51002 0.25074 0.50264 0.25141 0.50087 0.20572 0.49904 0.23225 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 39 O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.139124 -0.262652 -0.269421 -0.154515 -0.027694 0.104520 -0.420522 -0.578315 -0.381161 0.550107 -0.505077 -0.416184 0.240014 -0.299098 0.226206 -0.323121 0.428196 0.263238 -0.490079 -0.532156 -0.778767 0.240992 0.268149 0.288956 0.252867 0.267478 0.236821 0.317501 0.257104 0.359446 0.249358 0.236283 0.244274 0.236959 0.262102 0.239244 0.245950 0.293407 0.268713 1.00000 3.12098687e+00 -1.77864324e+00 1.28320644e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.9328 -4.5209 3.2616 9.6956 -25.4711 -84.0748 -118.0211 -23.2415 15.4529 -2.0572 50.3846 -8.2191 -42.1654 -23.2415 15.4529 -2.0572 274.4706 -13.9163 -2.0040 -28.4687 51.1465 13.1319 -5.4963 5.4533 17.0574 1.6078 -4918.0747 -1821.7825 -553.6996 65.8598 155.8781 -147.7411 34.2485 -294.5536 52.3294 -1477.4311 -1359.9072 -451.8899 -9.2647 -72.4407 6.1854 0 -1007.8361899 2.582E-9 1.135E-5 37.4596833,-6.1107058,-31.3489775,-17.2794881,11.4888823,-1.5294866 C01 [X(C14H18N3O4)] 3.002102 -1.7705389 1.327819 @ 0.000011093 0.000029805 0.000000227 0.000017523 0.000003279 -0.000021468 0.000000201 0.000016548 -0.000018964 0.000006813 0.000003655 -0.000001759 -0.000016462 0.000044935 -0.000020926 0.000001090 -0.000056136 0.000021621 -0.000016684 0.000017654 -0.000009114 -0.000006252 0.000011746 0.000004008 0.000000865 -0.000009390 0.000002036 -0.000002572 -0.000006996 -0.000001914 0.000002130 -0.000000801 0.000007858 -0.000003318 0.000008622 -0.000001969 -0.000015258 0.000009882 0.000009713 0.000015675 -0.000002875 -0.000005572 0.000008513 -0.000020417 0.000004525 0.000004723 0.000000720 0.000000966 0.000009732 -0.000017420 0.000016925 -0.000019760 -0.000029452 -0.000011337 -0.000007691 -0.000000915 0.000013957 0.000000320 -0.000003735 0.000002063 0.000027649 0.000002541 0.000008223 -0.000001955 0.000002637 0.000002560 -0.000001574 -0.000001070 0.000002301 -0.000004848 0.000000989 0.000001135 -0.000001761 -0.000000502 0.000005970 -0.000000804 0.000001235 0.000001522 -0.000002585 0.000000548 -0.000000624 -0.000006988 -0.000001214 0.000005575 -0.000000743 -0.000000005 -0.000003326 0.000002618 0.000005254 0.000012233 0.000003363 -0.000002967 -0.000003141 0.000003486 0.000003178 -0.000003377 0.000001389 -0.000001979 0.000001416 0.000002276 0.000002479 -0.000006355 -0.000000181 -0.000000979 -0.000005126 -0.000000850 -0.000000947 -0.000005280 -0.000000267 -0.000003219 -0.000000459 -0.000006195 -0.000003004 -0.000001013 -0.000002711 -0.000001682 -0.000003107 274.16749999999985 AuxInfo=1/0/N:21,20,19,12,16,8,9,11,14,18,10,15,13,17,7,6,5,4,3,2,1/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:39OOOO1NN2NCCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;;s5s8;s8;s10;s10;s2s11;s5;s3s13;s12s15;s1s7s14;s4s7;s2;s3;s18;s8;s8;s9;s9;s11;s12;s14;s16;s7;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000216801 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H18N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.16749999999985 1 1 AuxInfo=1/0/N:21,20,19,12,16,8,9,11,14,18,10,15,13,17,7,6,5,4,3,2,1/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:39OOOO1NN2NCCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;;s5s8;s8;s10;s10;s2s11;s5;s3s13;s12s15;s1s7s14;s4s7;s2;s3;s18;s8;s8;s9;s9;s11;s12;s14;s16;s7;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8389.inp" -scrdir="/scratch/" chk=000216801-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216801 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000182 0.000046 0.081914 0.027702 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.657047e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1645.1477683037 246 576 246 77 77 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 39 39 39 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 0 274.16749999999985 AuxInfo=1/0/N:21,20,19,12,16,8,9,11,14,18,10,15,13,17,7,6,5,4,3,2,1/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:39OOOO1NN2NCCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;;s5s8;s8;s10;s10;s2s11;s5;s3s13;s12s15;s1s7s14;s4s7;s2;s3;s18;s8;s8;s9;s9;s11;s12;s14;s16;s7;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.625138 0.000000 6.191541 2.910035 0.000000 2.728321 8.729250 7.483611 0.000000 2.216298 6.031553 6.471107 4.792090 0.000000 1.462393 5.410468 5.498430 4.147749 1.370774 0.000000 2.409880 8.923657 8.353558 2.347501 3.577523 3.634368 0.000000 4.268399 4.878552 5.758037 6.642580 2.511540 3.115389 5.684064 0.000000 3.619071 5.463883 6.482974 6.222133 1.478225 2.430631 4.991944 1.570339 0.000000 4.153960 3.673595 4.246551 6.397218 3.063354 2.977098 5.986929 1.512707 2.564604 0.000000 5.024179 2.348333 3.704954 7.343430 3.998501 3.712441 7.100431 2.536296 3.311643 1.412050 0.000000 3.783241 4.220651 3.752186 5.548252 3.429482 3.024591 5.530770 2.556414 3.495359 1.422497 2.437863 0.000000 5.523689 1.383314 2.415963 7.567143 5.000058 4.371065 7.746590 3.849789 4.573882 2.471656 1.413601 2.844001 0.000000 2.269039 7.352632 7.514231 4.270465 1.387903 2.314503 2.523936 3.463880 2.576081 4.168400 5.271735 4.257207 6.247167 0.000000 5.231261 2.531703 1.391575 6.838351 5.222583 4.390780 7.377768 4.368882 5.152120 2.856711 2.458623 2.455923 1.444289 6.292783 0.000000 4.401285 3.779624 2.476666 5.811549 4.541581 3.785822 6.313259 3.849224 4.698970 2.458369 2.814678 1.409061 2.466721 5.398381 1.414657 0.000000 1.407110 7.665009 7.363019 2.897388 2.222518 2.333722 1.372554 4.408963 3.664666 4.720474 5.793982 4.437416 6.516007 1.394657 6.294979 5.321877 0.000000 2.954204 9.400683 8.410986 1.245644 4.693722 4.387378 1.453123 6.702331 6.146741 6.736771 7.793362 6.031879 8.216041 3.846841 7.623659 6.540798 2.518523 0.000000 7.721494 1.482445 2.771455 9.581007 7.381619 6.630147 10.049193 6.277745 6.912032 4.978955 3.745700 5.270727 2.528597 8.671234 3.097557 4.499394 8.854069 10.375653 0.000000 6.442793 4.382958 1.473259 7.189505 7.118885 6.064477 8.404322 6.638706 7.367275 5.156170 4.920282 4.294531 3.770474 7.975945 2.462322 2.886066 7.604664 8.225263 4.123607 0.000000 4.428697 10.914687 9.862668 2.465837 6.016821 5.845774 2.474509 8.042322 7.450123 8.179822 9.277418 7.466433 9.723288 4.992836 9.105377 7.986176 3.794560 1.514412 11.882175 9.588634 0.000000 4.352438 5.767635 6.276710 6.435993 2.752018 3.501168 5.361404 1.105153 2.194124 2.177095 3.431066 2.703356 4.628751 3.282488 4.896224 4.098142 4.228282 6.392061 7.099916 6.975447 7.640328 0.000000 5.318923 4.922713 6.242929 7.740564 3.416719 4.094348 6.694155 1.105530 2.143597 2.170687 2.724770 3.402911 4.112335 4.356691 4.884634 4.582731 5.420714 7.768584 6.335832 7.256399 9.082770 1.779618 0.000000 3.962248 4.900928 6.267809 6.677375 2.093870 2.601769 5.634000 2.204647 1.102065 2.777031 3.040938 3.868735 4.231737 3.358572 5.018425 4.857521 4.280540 6.709854 6.356538 7.288529 8.056918 3.105388 2.517651 0.000000 4.302349 6.410942 7.560016 6.796145 2.093157 3.315130 5.232246 2.224653 1.102077 3.519235 4.260348 4.452997 5.586043 2.711536 6.215325 5.726050 4.020380 6.530179 7.879898 8.444844 7.701457 2.553841 2.457399 1.797383 0.000000 5.675772 2.486106 4.554832 8.157516 4.342959 4.262608 7.709059 2.771040 3.354908 2.192934 1.095762 3.445441 2.140596 5.662613 3.433856 3.909605 6.357553 8.521279 3.943957 5.869451 9.988201 3.791945 2.571935 2.868004 4.141032 0.000000 3.557685 5.316145 4.639075 5.018323 3.347577 3.140190 4.887347 2.778741 3.655598 2.189734 3.436180 1.096237 3.939747 3.826497 3.441235 2.167121 3.939011 5.387897 6.347858 4.930777 6.744238 2.493207 3.725092 4.285554 4.468559 4.363741 0.000000 3.335472 8.086302 8.402751 5.069806 2.176955 3.332779 3.025977 3.755914 2.903120 4.755449 5.897061 4.963013 6.997740 1.084806 7.127901 6.212204 2.260504 4.448256 9.453992 8.896394 5.371211 3.403550 4.479607 3.795109 2.620557 6.177420 4.452606 0.000000 4.617222 4.693315 2.743134 5.492315 5.160639 4.334093 6.318879 4.719634 5.531792 3.442978 3.907745 2.164887 3.460771 5.817369 2.176310 1.093134 5.520227 6.324260 5.198899 2.550211 7.699628 4.787662 5.520267 5.779146 6.530826 5.002694 2.479355 6.649783 0.000000 3.305231 9.700825 9.268746 3.236348 4.033567 4.371523 1.024585 6.094213 5.339689 6.605517 7.766609 6.252081 8.526241 2.764861 8.234337 7.149473 2.046454 2.129193 10.884449 9.356134 2.564896 5.681256 7.031588 6.052882 5.373080 8.300543 5.549309 2.895670 7.189253 0.000000 7.540518 2.137405 2.473052 9.215625 7.501634 6.581928 9.899705 6.734021 7.231829 5.367109 4.243932 5.471589 2.923464 8.754198 3.138177 4.534579 8.773522 10.094982 1.100216 3.663908 11.584136 7.539826 6.942842 6.660034 8.253502 4.578920 6.518995 9.620945 5.093230 10.788868 0.000000 8.141416 2.138373 2.649067 9.865810 7.814326 7.103861 10.387443 6.490754 7.337101 5.148961 4.047941 5.290105 2.816724 9.046753 3.102576 4.427862 9.225747 10.678215 1.102291 3.854305 12.170898 7.195943 6.532249 6.916288 8.299472 4.361597 6.316924 9.799552 5.021980 11.220488 1.803492 0.000000 8.520586 2.043702 3.866456 10.502956 8.026100 7.350849 10.868034 6.865742 7.427610 5.696968 4.357554 6.171895 3.346695 9.362110 4.136213 5.519799 9.631721 11.260819 1.099641 5.194828 12.772282 7.757489 6.782935 6.767798 8.328233 4.290916 7.261921 10.103758 6.269954 11.674797 1.811984 1.810047 0.000000 6.762215 4.892019 2.133940 7.388758 7.354320 6.425362 8.546686 6.660095 7.568690 5.225685 5.161455 4.235687 4.145327 8.123087 2.793181 2.884865 7.792260 8.375301 4.694999 1.105619 9.694954 6.850671 7.259101 7.626718 8.604688 6.150182 4.733255 8.973425 2.351557 9.456956 4.438920 4.208459 5.767478 0.000000 7.376874 4.794861 2.050478 8.035805 8.102353 7.001506 9.369815 7.631648 8.327971 6.131104 5.737944 5.357717 4.465582 8.992867 3.326761 3.953357 8.590397 9.122742 4.199042 1.098617 10.461692 8.021974 8.197589 8.164820 9.415269 6.604840 6.025667 9.933825 3.644608 10.340692 3.584527 3.900631 5.182453 1.804423 0.000000 5.714592 4.870144 2.132662 6.232792 6.687375 5.536231 7.614469 6.594279 7.146014 5.179077 5.122095 4.197171 4.122147 7.442972 2.777449 2.867091 6.912440 7.321448 4.808009 1.105488 8.656742 6.890749 7.343569 7.101666 8.225117 6.115352 4.707786 8.413555 2.357643 8.595267 4.240565 4.727185 5.872985 1.815507 1.805164 0.000000 4.932046 11.358761 10.359605 3.241280 6.227097 6.262720 2.708775 8.098688 7.583828 8.374899 9.571005 7.677048 10.116119 5.060410 9.521039 8.318105 4.052842 2.186334 12.379232 10.102085 1.105210 7.564518 9.101144 8.307508 7.724802 10.266259 6.845858 5.239325 8.038570 2.467508 12.161281 12.612136 13.275238 10.106481 11.025886 9.229465 0.000000 5.045563 11.320934 10.010286 2.613428 6.826458 6.496194 3.399600 8.765836 8.271259 8.753350 9.817029 7.906676 10.129490 5.901936 9.380227 8.262772 4.630552 2.139382 12.184291 9.581028 1.098882 8.366925 9.834986 8.848674 8.609523 10.597451 7.193209 6.355653 7.844318 3.625239 11.814780 12.434266 13.113480 9.673208 10.394704 8.604842 1.792815 0.000000 4.777023 11.366513 10.486940 3.120174 6.294336 6.163034 2.832689 8.507506 7.729793 8.719152 9.755377 8.133961 10.240056 5.259622 9.721386 8.684990 4.121745 2.165744 12.366066 10.291494 1.106081 8.184875 9.517147 8.258947 7.908868 10.389331 7.484633 5.591854 8.480991 2.755035 12.047005 12.737890 13.205992 10.484240 11.139515 9.340132 1.789358 1.787083 0.000000 C14H18N3O4(1+) 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 0 274.16749999999985 AuxInfo=1/0/N:21,20,19,12,16,8,9,11,14,18,10,15,13,17,7,6,5,4,3,2,1/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:39OOOO1NN2NCCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;;s5s8;s8;s10;s10;s2s11;s5;s3s13;s12s15;s1s7s14;s4s7;s2;s3;s18;s8;s8;s9;s9;s11;s12;s14;s16;s7;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5147092 0.1475250 0.1226539 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= 13203 NPrTT= 67656 LenC2= 11058 LenP2D= 34635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.29D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 235 235 236 237 237 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1007.43624292565 -1005.78025873336 1.655984192294 -1007.03351833292 -1.253259599566 -1007.78611193723 -0.752593604305 -1007.72841048085 0.057701456383 -1007.78134908189 -0.052938601046 -1007.83380400924 -0.052454927343 -1007.83546987976 -0.001665870522 -1007.83577246797 -0.000302588216 -1007.83608413617 -0.000311668195 -1007.83613362535 -0.000049489182 -1007.83613891944 -0.000005294095 -1007.83613962205 -0.000000702606 -1007.83615204974 -0.000012427690 -1007.83615094480 0.000001104936 -1007.83615083199 0.000000112817 -1007.83615212340 -0.000001291416 -1007.83615262592 -0.000000502519 -1007.83615263448 -0.000000008555 -1007.83615263518 -0.000000000698 -1007.83615263529 -0.000000000119 -1007.83615263535 -0.000000000054 -1007.83615263531 0.000000000033 -1007.83615264 23 1.003291609219e+03 -5.624232094994e+03 1.967956564836e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063899. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 1.28D+04 1.11D+02. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 6.40D+03 2.17D+01. 117 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.92D+01 2.95D-01. 117 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 6.61D-03 7.00D-03. 82 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 9.12D-07 8.19D-05. 10 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 7.26D-11 1.14D-06. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 6.01D-15 4.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.21D-14 Solved reduced A of dimension 563 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 460.971 -34.559 221.087 2.659 2.108 123.468 1603.137 -276.902 487.097 -90.607 27.834 255.123 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3274.800S 2017-11-22T00:28:44.000+01:00 -19.01940 -18.90059 -18.88807 -18.88702 -14.27274 -14.25873 -14.20739 -10.18756 -10.15572 -10.12248 -10.10112 -10.07713 -10.07490 -10.04357 -10.04212 -10.02806 -10.02539 -10.02479 -10.01739 -10.01228 -10.00682 -1.23907 -1.10921 -1.08861 -1.08043 -1.05777 -1.02583 -0.92254 -0.89607 -0.87226 -0.82193 -0.81105 -0.79151 -0.76801 -0.75634 -0.74274 -0.72127 -0.70972 -0.67710 -0.66411 -0.65725 -0.63676 -0.62466 -0.61001 -0.58558 -0.58154 -0.56062 -0.55640 -0.55085 -0.54596 -0.53456 -0.52220 -0.51384 -0.51357 -0.50038 -0.49671 -0.49356 -0.49035 -0.48266 -0.47563 -0.47309 -0.47015 -0.46686 -0.45711 -0.45336 -0.44040 -0.43704 -0.43531 -0.42393 -0.39333 -0.38664 -0.37891 -0.36898 -0.35909 -0.34866 -0.31498 -0.28175 -0.25752 -0.19717 -0.16681 -0.14403 -0.13879 -0.13408 -0.09188 -0.08979 -0.06887 -0.05360 -0.04534 -0.04421 -0.03321 -0.02072 -0.01650 -0.01046 -0.00992 0.00123 0.00562 0.01353 0.02013 0.02293 0.02987 0.03821 0.04186 0.04596 0.05109 0.05372 0.06538 0.07584 0.07934 0.08305 0.08429 0.09379 0.09928 0.10221 0.10499 0.11013 0.11513 0.12645 0.13265 0.13343 0.13462 0.14935 0.15356 0.15706 0.16374 0.16489 0.17666 0.17893 0.18376 0.18943 0.19330 0.20618 0.20732 0.20926 0.21662 0.22071 0.23508 0.23723 0.24517 0.25088 0.25587 0.26356 0.26539 0.27570 0.27984 0.28579 0.29235 0.31123 0.31249 0.31712 0.32662 0.33517 0.33758 0.34908 0.35749 0.37750 0.38511 0.40095 0.40730 0.41070 0.42491 0.43566 0.45774 0.46413 0.47880 0.49197 0.49802 0.53048 0.53586 0.54336 0.55465 0.56747 0.58808 0.59155 0.61403 0.62907 0.63557 0.64847 0.66326 0.67490 0.68419 0.69908 0.71331 0.73255 0.74585 0.74884 0.75775 0.76079 0.78882 0.79585 0.80887 0.83252 0.84155 0.86099 0.87260 0.90450 0.91161 0.92141 0.94543 0.94658 0.95705 0.96546 0.96629 0.97815 0.98657 0.99832 1.00698 1.01011 1.02393 1.04089 1.05048 1.06505 1.09657 1.11817 1.15013 1.17904 1.21920 1.26051 1.27119 1.27977 1.30779 1.37331 1.51556 1.57981 1.67512 1.70076 22.14489 22.17848 22.26229 22.37600 22.42299 22.42938 22.44632 22.46054 22.48286 22.48710 22.51713 22.54873 22.60976 22.67759 31.16852 31.27573 31.31903 41.32071 41.39114 41.45354 41.46574 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 39 O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.139134 -0.262583 -0.269448 -0.154525 -0.027599 0.104449 -0.420587 -0.578328 -0.381144 0.550303 -0.505037 -0.416317 0.239837 -0.299223 0.226308 -0.323117 0.428262 0.263254 -0.490090 -0.532078 -0.778752 0.240993 0.268120 0.288937 0.252856 0.267445 0.236819 0.317554 0.257119 0.359451 0.249365 0.236296 0.244275 0.236959 0.262070 0.239233 0.245950 0.293406 0.268700 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N N N C C C C C C C C C C C C C C -0.139134 -0.262583 -0.269448 -0.154525 -0.027599 0.104449 -0.061136 -0.069215 0.160650 0.550303 -0.237592 -0.179499 0.239837 0.018331 0.226308 -0.065998 0.428262 0.263254 0.239845 0.206185 0.029305 1.00000 3.16170143e+00 -1.73252051e+00 9.54378839e-01 4.60971457e+02 -3.45592652e+01 2.21086696e+02 2.65872948e+00 2.10771597e+00 1.23467546e+02 -10.6548 -8.0406 -3.5517 0.0001 0.0005 0.0007 8.5796 17.8451 23.4764 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.8336 17.8257 23.3161 38.0657 45.4567 48.6598 64.6980 90.3224 101.6835 116.5741 135.2221 154.9453 183.8397 197.3447 216.6577 231.1601 239.0312 278.6219 285.1558 321.9150 331.0564 343.5363 372.9072 400.6666 432.1769 452.8563 464.1811 480.5932 540.9390 555.9542 569.8900 604.7215 617.2270 623.4109 634.0746 655.1685 692.8400 712.7417 721.7150 745.1856 758.5496 797.0910 809.8192 849.1582 870.4392 882.5545 905.0669 925.1417 930.2684 942.6532 966.6016 968.9419 988.1550 994.4173 1021.0105 1037.4579 1086.4522 1105.8938 1108.6830 1119.6720 1141.2150 1144.6358 1155.7566 1159.3118 1181.7924 1193.5343 1221.7980 1243.7950 1266.2534 1275.5328 1299.5687 1328.9818 1356.0573 1378.3230 1390.9095 1392.0314 1409.5259 1427.3909 1434.5522 1450.7559 1455.7711 1458.0207 1459.2500 1461.6772 1465.4700 1468.5800 1468.8829 1469.8201 1498.9468 1559.1352 1602.7821 1607.9010 1685.8222 2979.8460 2994.8150 3008.1734 3011.8267 3047.1042 3071.0696 3077.9718 3078.8979 3120.2122 3125.5523 3130.4225 3143.8438 3144.8590 3145.4947 3146.1354 3173.8876 3266.3892 3520.5113 5.5566 4.8249 3.8110 3.4433 3.3572 1.4541 2.9963 4.5982 4.5611 4.8367 3.8458 2.4207 1.6002 3.4174 3.6546 2.0337 1.4974 3.3788 4.5773 3.5858 3.2463 3.9788 4.0627 4.0824 3.9915 4.3761 3.9252 3.9532 3.9020 2.3087 3.3703 3.8733 2.2528 4.4319 3.1690 2.7944 4.5812 4.5443 3.6144 2.7791 2.4255 2.0033 2.8699 4.3371 4.7896 1.6193 2.6395 2.1317 1.9660 2.7827 7.0436 2.5182 3.1269 4.9518 2.2921 1.6776 3.5961 1.2431 1.2551 1.7805 1.3542 1.4026 1.6434 1.9900 1.7706 1.2643 2.1898 2.5792 1.8790 1.9308 1.5466 1.8655 1.9873 2.0511 1.2367 4.8793 2.4653 1.4297 1.1929 1.4392 1.1311 1.0578 1.0625 1.1098 1.0618 1.1084 1.1208 1.0559 2.7469 6.8943 6.5042 8.0410 7.5084 1.0320 1.0394 1.0604 1.0289 1.0610 1.1012 1.1052 1.0979 1.1082 1.1048 1.0899 1.0982 1.1010 1.1056 1.0925 1.0938 1.1020 1.0779 0.0002 0.0009 0.0012 0.0029 0.0041 0.0020 0.0074 0.0221 0.0278 0.0387 0.0414 0.0342 0.0319 0.0784 0.1011 0.0640 0.0504 0.1545 0.2193 0.2189 0.2096 0.2767 0.3329 0.3861 0.4392 0.5288 0.4983 0.5380 0.6727 0.4204 0.6449 0.8345 0.5057 1.0148 0.7507 0.7067 1.2957 1.3601 1.1092 0.9092 0.8223 0.7499 1.1089 1.8426 2.1381 0.7431 1.2739 1.0749 1.0024 1.4568 3.8774 1.3929 1.7989 2.8850 1.4078 1.0638 2.5009 0.8958 0.9090 1.3152 1.0392 1.0827 1.2934 1.5758 1.4570 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