Gaussian 09 GINC-KIMIK2026 CBGUSER 000250233 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.16059999999987 0 1 AuxInfo=1/0/N:14,12,10,9,11,13,16,15,18,17,7,8,5,6,2,1,4,3/E:(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.2/rA:40N2N2N2N2NNNNCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;;;s9;s9;s10;s11;s12;s1s13;s2s15;s3s5s6;s4s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23238.inp" -scrdir="/scratch/" chk=000250233.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 000250233 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 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 3 15 4 16 17 18 17 33 34 17 35 36 18 37 38 18 39 40 10 11 19 20 12 21 22 13 23 24 14 25 26 15 27 28 29 30 31 16 32 1.378 1.3071 1.3797 1.3036 1.3321 1.3339 1.4205 1.0129 1.0194 1.4285 1.0199 1.0151 1.4182 1.0124 1.0189 1.4258 1.0146 1.0202 1.5345 1.5341 1.1069 1.1073 1.5352 1.107 1.107 1.5353 1.108 1.1079 1.5272 1.1075 1.1076 1.5061 1.1118 1.1102 1.0955 1.0959 1.0959 1.4953 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 2 17 17 33 17 17 35 18 18 37 18 18 39 10 10 10 11 11 19 9 9 9 12 12 21 9 9 9 13 13 23 10 10 10 14 14 25 11 11 11 15 15 27 12 12 12 29 29 30 1 1 13 2 2 15 3 3 5 4 4 7 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 15 16 17 18 33 34 34 35 36 36 37 38 38 39 40 40 11 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 15 27 28 27 28 28 29 30 31 30 31 31 13 16 16 15 32 32 5 6 6 7 8 8 118.1794 115.3997 116.3206 116.6939 116.7407 114.5657 111.7533 113.766 114.9258 110.7929 117.2085 114.921 112.0835 115.3593 113.9639 111.0858 111.3123 109.898 109.9054 109.881 109.8372 105.8627 111.4935 109.9385 109.9393 109.8025 109.8102 105.6942 111.2333 110.0302 110.006 109.7477 109.5573 106.1368 111.7134 109.8489 109.8432 109.7106 109.7106 105.8452 110.7558 110.0676 110.4083 110.1287 109.5162 105.8506 111.2043 111.5833 111.581 107.454 107.4478 107.3442 128.4602 113.312 118.2188 118.2258 126.2726 115.4947 128.5846 116.8633 114.5043 128.4144 116.8311 114.71 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 3 3 16 4 4 1 1 2 2 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 11 11 11 19 19 19 20 20 20 10 10 10 19 19 19 20 20 20 9 9 9 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 11 11 27 27 28 28 1 1 13 13 1 1 1 2 2 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 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 12 12 12 13 13 13 13 13 13 15 15 15 15 3 15 15 4 16 16 17 17 18 18 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 13 16 18 15 32 5 6 7 8 3 6 3 6 3 5 3 5 4 8 4 8 4 7 4 7 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 14 25 26 14 25 26 14 25 26 15 27 28 15 27 28 15 27 28 29 30 31 29 30 31 29 30 31 1 16 1 16 1 16 2 32 2 32 -174.8639 1.984 -179.1394 -175.1201 -178.9537 0.042 14.231 -168.4411 14.4526 -168.1225 -150.5417 32.0779 -17.1797 165.4399 -5.7281 171.9766 -134.9531 42.7516 -151.7599 30.7696 -16.9295 165.6 -136.0641 41.715 -5.7972 171.9819 -179.8664 -57.8502 58.1069 58.1674 -179.8163 -63.8592 -57.9507 64.0656 -179.9773 -179.7707 -57.9358 58.6514 -57.7948 64.0402 -179.3726 58.274 -179.8911 -63.3039 -179.9951 -58.0093 58.0231 57.9101 179.8959 -64.0717 -57.894 64.0918 -179.8758 -178.9803 -56.9582 59.5403 59.0206 -178.9573 -62.4587 -57.1413 64.8808 -178.6206 179.9858 60.0218 -60.0597 57.9204 -62.0435 177.875 -57.9562 -177.9201 61.9983 105.8864 -72.9427 -16.0999 165.071 -132.1104 49.0604 145.0976 -34.0053 -35.9007 144.9964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 240 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58414 LenC2= 9592 LenP2D= 29454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.58D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00237 0.00305 0.00306 0.00336 0.00405 0.00766 0.01054 0.01184 0.01302 0.01442 0.01491 0.01620 0.01633 0.01670 0.01757 0.01785 0.01937 0.01990 0.02080 0.02448 0.02965 0.03407 0.03456 0.03479 0.03631 0.03958 0.04061 0.04494 0.04766 0.04786 0.04825 0.04855 0.05033 0.05476 0.05557 0.05608 0.08247 0.08402 0.08416 0.08459 0.09285 0.12091 0.12233 0.12245 0.12277 0.12732 0.14517 0.15429 0.15859 0.15992 0.16000 0.16002 0.16005 0.16017 0.16029 0.16057 0.16090 0.16241 0.21406 0.21871 0.21908 0.22020 0.22137 0.22485 0.23909 0.24705 0.24758 0.24989 0.25024 0.25179 0.25840 0.26698 0.28879 0.28965 0.29038 0.29388 0.30075 0.31074 0.32265 0.32418 0.32595 0.32843 0.32849 0.32864 0.32878 0.32896 0.32919 0.32925 0.32938 0.33359 0.33456 0.34130 0.34167 0.34347 0.35815 0.41315 0.41489 0.42556 0.43391 0.44319 0.44431 0.44520 0.45067 0.45153 0.45408 0.45535 0.46487 0.48632 0.50675 0.60827 0.65180 0.66700 0.73429 RFO step: Lambda=-5.26975008D-08. 1 2 0.00079593 0.00000038 0.00000020 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 2.67216 2.52510 2.67916 2.50261 2.54925 2.54389 2.60285 1.91832 1.93831 2.61637 1.92311 1.91974 2.60834 1.91937 1.93649 2.62046 1.92093 1.92382 2.92021 2.91869 2.09927 2.09861 2.92122 2.09806 2.09839 2.93549 2.09484 2.09159 2.91825 2.09662 2.09664 2.86645 2.09064 2.08752 2.08992 2.09122 2.09117 2.75000 2.08303 2.01253 1.98519 1.92044 1.92655 2.15562 1.96898 2.12388 2.02662 2.12727 2.08642 2.14149 1.97164 2.11361 2.11636 2.02106 2.07915 1.97459 1.90757 1.90738 1.91087 1.90468 1.85491 1.98061 1.90560 1.90806 1.90638 1.90601 1.85283 1.96169 1.91202 1.91386 1.90839 1.89386 1.87178 1.97296 1.90545 1.90478 1.91147 1.91176 1.85359 1.96254 1.89064 1.91046 1.89455 1.89995 1.90498 1.94822 1.93645 1.93611 1.88153 1.88175 1.87697 2.16479 2.00152 2.11677 2.12457 2.11479 2.04381 2.15546 2.05020 2.07752 2.16203 2.05186 2.06929 -3.13658 0.00958 3.13621 -3.12606 3.13639 -0.00147 0.06963 -3.07532 0.08497 -3.06045 -2.90647 0.23853 -0.04147 3.10353 0.00294 3.14132 -2.82653 0.31186 -2.83597 0.30949 -0.04631 3.09915 -2.74724 0.39073 0.00683 -3.13839 -3.13711 -1.00619 1.01382 1.01205 -3.14022 -1.12020 -1.01118 1.11974 3.13975 3.13249 -1.02541 1.02440 -1.01851 1.10677 -3.12661 1.00504 3.13032 -1.10305 3.13776 -1.01329 1.00574 1.00728 3.13941 -1.12475 -1.01203 1.12011 3.13913 -3.13852 -1.04479 1.03064 1.01732 3.11105 -1.09670 -1.01896 1.07477 -3.13298 -3.13952 1.04469 -1.04048 1.01490 -1.08408 3.11394 -1.01140 -3.11038 1.08763 1.40423 -1.72146 -0.68723 2.47027 -2.75893 0.39858 -3.13914 -0.00114 -0.01206 3.12594 -0.00005 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00006 0.00001 0.00001 0.00001 0.00002 0.00001 0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00003 0.00001 -0.00004 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 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-0.00047 0.00017 0.00031 -0.00008 0.00064 0.00070 0.00017 0.00041 0.00050 0.00044 0.00043 0.00037 -0.00028 -0.00022 -0.00014 -0.00008 0.00131 0.00107 0.00014 -0.00011 0.00061 0.00083 -0.00012 0.00011 -0.00027 -0.00025 -0.00024 -0.00022 -0.00020 -0.00019 -0.00018 -0.00016 -0.00015 0.00004 -0.00002 0.00003 0.00002 -0.00004 0.00001 0.00001 -0.00005 0.00000 0.00015 0.00013 0.00013 0.00014 0.00011 0.00012 0.00013 0.00011 0.00011 -0.00055 -0.00050 -0.00050 -0.00045 -0.00040 -0.00040 -0.00048 -0.00043 -0.00043 0.00057 0.00055 0.00054 0.00060 0.00058 0.00057 0.00062 0.00059 0.00058 -0.00035 0.00022 -0.00039 0.00018 -0.00038 0.00019 0.00014 0.00052 -0.00038 0.00000 2.67207 2.52512 2.67915 2.50263 2.54930 2.54389 2.60288 1.91835 1.93842 2.61636 1.92314 1.91976 2.60842 1.91941 1.93656 2.62048 1.92096 1.92385 2.92022 2.91869 2.09927 2.09863 2.92122 2.09805 2.09839 2.93556 2.09482 2.09158 2.91826 2.09662 2.09664 2.86653 2.09063 2.08751 2.08994 2.09123 2.09118 2.74993 2.08305 2.01263 1.98518 1.92038 1.92648 2.15566 1.96887 2.12392 2.02658 2.12723 2.08646 2.14133 1.97151 2.11351 2.11620 2.02101 2.07910 1.97459 1.90757 1.90736 1.91084 1.90475 1.85489 1.98058 1.90561 1.90807 1.90640 1.90601 1.85283 1.96163 1.91197 1.91396 1.90841 1.89385 1.87180 1.97301 1.90542 1.90481 1.91144 1.91174 1.85360 1.96255 1.89065 1.91046 1.89458 1.89990 1.90498 1.94819 1.93649 1.93610 1.88154 1.88174 1.87696 2.16482 2.00149 2.11678 2.12469 2.11465 2.04384 2.15544 2.05018 2.07756 2.16204 2.05189 2.06925 -3.13622 0.00964 3.13574 -3.12589 3.13670 -0.00155 0.07027 -3.07462 0.08514 -3.06004 -2.90597 0.23897 -0.04104 3.10390 0.00265 3.14110 -2.82666 0.31179 -2.83466 0.31056 -0.04617 3.09904 -2.74664 0.39156 0.00671 -3.13827 -3.13738 -1.00644 1.01358 1.01183 -3.14042 -1.12040 -1.01136 1.11958 3.13960 3.13253 -1.02543 1.02443 -1.01850 1.10672 -3.12660 1.00505 3.13027 -1.10306 3.13792 -1.01316 1.00587 1.00742 3.13953 -1.12463 -1.01190 1.12021 3.13924 -3.13907 -1.04529 1.03015 1.01687 3.11065 -1.09710 -1.01943 1.07434 -3.13341 -3.13894 1.04523 -1.03995 1.01551 -1.08350 3.11450 -1.01078 -3.10979 1.08821 1.40387 -1.72124 -0.68762 2.47045 -2.75931 0.39876 -3.13900 -0.00062 -0.01243 3.12595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000011 0.002604 0.000796 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.011820e-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 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 3 15 4 16 17 18 17 33 34 17 35 36 18 37 38 18 39 40 10 11 19 20 12 21 22 13 23 24 14 25 26 15 27 28 29 30 31 16 32 1.414 1.3362 1.4178 1.3243 1.349 1.3462 1.3774 1.0151 1.0257 1.3845 1.0177 1.0159 1.3803 1.0157 1.0247 1.3867 1.0165 1.018 1.5453 1.5445 1.1109 1.1105 1.5458 1.1102 1.1104 1.5534 1.1085 1.1068 1.5443 1.1095 1.1095 1.5169 1.1063 1.1047 1.1059 1.1066 1.1066 1.4552 1.1023 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 4 1 2 17 17 33 17 17 35 18 18 37 18 18 39 10 10 10 11 11 19 9 9 9 12 12 21 9 9 9 13 13 23 10 10 10 14 14 25 11 11 11 15 15 27 12 12 12 29 29 30 1 1 13 2 2 15 3 3 5 4 4 7 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 15 16 17 18 33 34 34 35 36 36 37 38 38 39 40 40 11 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 15 27 28 27 28 28 29 30 31 30 31 31 13 16 16 15 32 32 5 6 6 7 8 8 115.3093 113.7432 110.0333 110.3833 123.5078 112.8141 121.6894 116.1167 121.8833 119.5432 122.6981 112.9665 121.1007 121.2583 115.7982 119.1266 113.1359 109.2959 109.2847 109.485 109.1299 106.2788 113.4809 109.1827 109.324 109.2274 109.2064 106.1594 112.3966 109.5508 109.6561 109.3428 108.5101 107.2449 113.0422 109.1744 109.136 109.5189 109.5355 106.203 112.4454 108.3259 109.4613 108.5497 108.8592 109.1471 111.6247 110.9503 110.931 107.8035 107.8164 107.5425 124.0335 114.6787 121.2822 121.729 121.1687 117.1019 123.4988 117.4679 119.033 123.8753 117.5628 118.5615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 3 3 16 4 4 1 1 2 2 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 11 11 11 19 19 19 20 20 20 10 10 10 19 19 19 20 20 20 9 9 9 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 11 11 27 27 28 28 1 1 13 1 1 1 2 2 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 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 12 12 12 13 13 13 13 13 13 15 15 15 3 15 15 4 16 16 17 17 18 18 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 13 16 18 15 32 5 6 7 8 3 6 3 6 3 5 3 5 4 8 4 8 4 7 4 7 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 14 25 26 14 25 26 14 25 26 15 27 28 15 27 28 15 27 28 29 30 31 29 30 31 29 30 31 1 16 1 16 1 16 2 32 2 -179.7131 0.5489 179.6916 -179.1103 179.7018 -0.084 3.9895 -176.203 4.8687 -175.3508 -166.5285 13.6668 -2.376 177.8193 0.1682 179.9847 -161.948 17.8684 -162.4889 17.7326 -2.6535 177.5681 -157.4055 22.3871 0.3911 -179.8164 -179.7433 -57.6506 58.0876 57.9861 -179.9212 -64.183 -57.9363 64.1563 179.8946 179.4785 -58.7519 58.6935 -58.3565 63.413 -179.1415 57.5847 179.3543 -63.2002 179.7806 -58.057 57.6246 57.7128 179.8752 -64.4432 -57.985 64.1773 179.859 -179.8237 -59.8623 59.0516 58.2884 178.2499 -62.8363 -58.3819 61.5796 -179.5066 -179.8812 59.8563 -59.6154 58.1496 -62.113 178.4154 -57.9492 -178.2117 62.3166 80.4564 -98.6321 -39.3753 141.5361 -158.0748 22.8367 -179.8595 -0.0654 -0.6908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.16059999999987 AuxInfo=1/0/N:14,12,10,9,11,13,16,15,18,17,7,8,5,6,2,1,4,3/E:(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.2/rA:40N2N2N2N2NNNNCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;;;s9;s9;s10;s11;s12;s1s13;s2s15;s3s5s6;s4s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.454502 0.000000 1.378046 4.639943 0.000000 4.556449 1.379723 5.841647 0.000000 2.846645 6.150248 2.480464 7.040600 0.000000 3.596562 6.946663 2.352689 8.114867 2.396216 0.000000 6.234155 2.852699 7.291648 2.478157 8.975248 9.568974 0.000000 6.868627 3.599085 8.145546 2.351384 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AuxInfo=1/0/N:14,12,10,9,11,13,16,15,18,17,7,8,5,6,2,1,4,3/E:(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.2/rA:40N2N2N2N2NNNNCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;;;s9;s9;s10;s11;s12;s1s13;s2s15;s3s5s6;s4s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.580548 0.000000 1.414048 4.749233 0.000000 4.638627 1.417752 5.934294 0.000000 2.601264 6.029384 2.401663 6.856466 0.000000 3.555509 7.064988 2.336600 8.191386 2.380132 0.000000 6.132215 2.617831 7.167638 2.405969 8.633299 9.504048 0.000000 6.973631 3.562652 8.251610 2.337223 9.159342 10.523460 2.378706 0.000000 4.704012 4.852320 4.463048 6.177990 6.746764 6.127614 5.802835 7.864116 0.000000 5.779025 5.981348 5.453543 7.208427 7.569772 6.843610 6.727134 8.774886 1.545308 0.000000 3.305656 3.761345 3.309920 5.097988 5.449783 5.257459 5.275497 7.034433 1.544505 2.578572 0.000000 7.162174 7.206022 6.736674 8.420903 8.932431 7.961527 7.607950 9.806606 2.584804 1.545844 3.964501 0.000000 2.520942 2.944281 2.789800 4.358795 4.961853 4.996226 4.797908 6.417197 2.574261 3.961153 1.553395 5.159009 0.000000 8.312753 8.411245 7.857662 9.554513 9.901872 8.898148 8.723890 10.859732 3.963247 2.577434 5.155966 1.544274 6.502263 0.000000 1.336227 2.428703 2.323912 3.675166 3.936733 4.651253 4.874513 5.960464 3.925878 5.130495 2.552090 6.475809 1.516859 7.707874 0.000000 2.350959 1.324326 3.641060 2.296915 4.716703 5.897336 3.940923 4.626857 4.857921 5.999207 3.515049 7.346447 2.590552 8.539590 1.455236 0.000000 2.264130 5.836663 1.349007 6.890882 1.377369 1.384521 8.351937 9.227372 5.688085 6.532753 4.556311 7.806104 4.134249 8.818380 3.480972 4.612825 0.000000 5.802459 2.269731 7.015170 1.346171 8.132093 9.321966 1.380276 1.386686 6.500306 7.465359 5.671647 8.520930 5.049494 9.627884 4.697752 3.460711 8.066465 0.000000 5.215392 4.620953 5.177009 5.876993 7.476373 7.005739 5.117823 7.327361 1.110885 2.180957 2.182701 2.815292 2.804628 4.255412 4.216876 4.913052 6.473201 5.990535 0.000000 4.816992 5.454360 4.307484 6.839145 6.669870 5.715860 6.550673 8.606667 1.110538 2.180553 2.177841 2.814588 2.792770 4.252558 4.204789 5.327778 5.475841 7.226237 1.777354 0.000000 5.647829 6.444970 5.141710 7.691133 7.106026 6.235686 7.503680 9.418681 2.179012 1.110245 2.803232 2.180062 4.246452 2.802978 5.246609 6.246665 6.058545 8.103292 3.095705 2.534607 0.000000 5.992838 5.759863 5.890335 6.852807 7.868670 7.436037 6.295212 8.269289 2.180976 1.110421 2.808954 2.179921 4.256620 2.804855 5.258502 5.899522 6.973657 7.026938 2.537339 3.096742 1.775360 0.000000 3.656769 3.382407 3.982566 4.567215 5.852513 6.006033 4.699939 6.380172 2.181807 2.816771 1.108544 4.260348 2.186923 5.284405 2.786834 3.327102 5.164079 5.067467 2.536659 3.095114 3.137930 2.591085 0.000000 3.065923 4.460502 2.759943 5.759763 4.781263 4.432047 6.235601 7.822920 2.181881 2.817262 1.106821 4.258500 2.174803 5.281324 2.773822 3.920240 3.840699 6.488291 3.098086 2.530399 2.586228 3.144661 1.783649 0.000000 7.509138 7.053695 7.230564 8.203963 9.496501 8.656412 7.100615 9.382953 2.813516 2.178809 4.254312 1.109483 5.279150 2.181892 6.657562 7.384354 8.396395 8.140048 2.587573 3.138808 3.094161 2.533485 4.452451 4.792970 0.000000 7.235046 7.621074 6.633341 8.913939 8.873796 7.649046 8.188619 10.407849 2.809541 2.178320 4.248788 1.109495 5.268393 2.182116 6.646062 7.662433 7.652139 9.083152 3.133883 2.582627 2.534953 3.093785 4.790096 4.445569 1.774518 0.000000 2.716181 3.877190 2.511829 5.273451 4.835234 4.454621 5.706344 7.331544 2.799095 4.234294 2.172023 5.268246 1.106321 6.667144 2.143018 3.402535 3.812780 5.978556 3.139479 2.559808 4.414709 4.776186 3.088475 2.495928 5.458423 5.142242 0.000000 3.367565 2.530149 3.821394 3.907062 5.904763 6.035541 3.936252 5.737212 2.809614 4.254046 2.185578 5.286360 1.104666 6.691066 2.145790 2.675404 5.152932 4.363865 2.584370 3.127032 4.784468 4.451715 2.534144 3.088430 5.171913 5.457954 1.801645 0.000000 9.270694 9.291065 8.773687 10.433689 10.871464 9.750388 9.442241 11.646867 4.784483 3.541640 6.097830 2.206053 7.357188 1.105938 8.637965 9.477037 9.740448 10.429750 4.945876 4.942532 3.819956 3.822200 6.275277 6.271036 2.531804 2.530807 7.448571 7.471477 0.000000 8.504844 8.294305 8.207042 9.327709 10.173983 9.398572 8.427114 10.489502 4.286798 2.844678 5.315754 2.198066 6.724831 1.106628 7.834933 8.511280 9.189872 9.327204 4.479320 4.817632 3.165204 2.619263 5.210344 5.504843 2.547499 3.108398 7.059681 6.854334 1.787771 0.000000 8.260326 8.783145 7.680860 9.959910 9.589455 8.472036 9.366480 11.419444 4.282945 2.842491 5.309459 2.197798 6.714870 1.106598 7.823272 8.753220 8.508918 10.164136 4.816845 4.472247 2.614903 3.165269 5.501297 5.201075 3.108073 2.548787 6.815465 7.072810 1.787893 1.785330 0.000000 2.526088 2.116591 3.937126 2.491035 4.411099 5.997211 4.601613 4.753749 5.850777 6.919592 4.426371 8.322073 3.566851 9.457450 2.189597 1.102294 4.634087 3.819412 5.979685 6.301169 7.065434 6.782677 4.195838 4.649242 8.414473 8.642127 4.272077 3.757852 10.428977 9.400230 9.603735 0.000000 3.594579 6.972121 3.320948 7.730301 1.015133 2.645967 9.585860 10.003511 7.698679 8.485579 6.437263 9.823310 5.950071 10.755755 4.929279 5.651490 2.114571 9.029108 8.452396 7.567430 7.962497 8.808421 6.852379 5.726457 10.425475 9.720345 5.757547 6.886845 11.715636 11.053569 10.384720 5.253241 0.000000 2.135975 5.251716 2.526369 5.962060 1.025711 3.261068 7.864658 8.235203 6.647294 7.533045 5.237566 8.954616 4.648071 9.961234 3.401691 3.927818 2.011173 7.266081 7.273853 6.703909 7.182813 7.718550 5.494003 4.716938 9.430090 8.995635 4.711762 5.494047 10.956486 10.145166 9.737848 3.483567 1.782281 0.000000 3.856583 7.162315 2.471010 8.391457 3.277334 1.017667 9.466705 10.695567 5.579754 6.273495 4.935586 7.264450 4.765639 8.217169 4.739154 6.104380 2.047685 9.431668 6.477071 5.034831 5.667764 6.980406 5.806217 4.132471 7.975250 6.854759 4.087233 5.787504 9.009365 8.803592 7.794811 6.377678 3.647113 4.052291 0.000000 4.363673 7.922985 3.257088 8.989969 2.631117 1.015883 10.402329 11.327132 7.018479 7.618050 6.142896 8.728501 5.964592 9.562585 5.536644 6.712264 2.105880 10.161016 7.937099 6.620942 6.919382 8.187539 6.835094 5.247509 9.483580 8.412485 5.462253 7.016406 10.416347 10.058955 9.047720 6.704222 2.534745 3.631376 1.757039 0.000000 7.088636 3.599166 8.081951 3.313678 9.609569 10.413776 1.015689 2.636095 6.402944 7.282805 6.061567 8.005916 5.609357 9.099620 5.811215 4.922976 9.291920 2.109850 5.595739 7.130548 8.142151 6.841791 5.512413 7.070722 7.377636 8.594716 6.456832 4.663849 9.731972 8.778769 9.828903 5.581724 10.561703 8.850698 10.331664 11.330975 0.000000 5.430148 2.160355 6.353528 2.536895 7.993474 8.681142 1.024748 3.261680 4.805263 5.799811 4.320831 6.695340 3.854901 7.875167 4.121828 3.425054 7.590457 2.014715 4.129364 5.529531 6.576510 5.455698 3.833555 5.317824 6.229419 7.228689 4.754404 2.965140 8.604973 7.657974 8.494452 4.270027 8.970568 7.299783 8.581100 9.602160 1.776794 0.000000 7.851403 4.362483 9.094245 3.245103 10.085084 11.389555 2.627259 1.016514 8.309179 9.122192 7.605173 10.061579 7.108907 11.046916 6.784417 5.502640 10.111184 2.102155 7.692516 9.102565 9.830655 8.544933 6.890852 8.442851 9.559794 10.722353 8.045147 6.369045 11.787346 10.606833 11.670324 5.694832 10.946854 9.171599 11.521455 12.204691 2.547175 3.625507 0.000000 6.988225 3.858077 8.335180 2.468224 8.978185 10.534316 3.275744 1.018044 8.445797 9.373354 7.473535 10.495206 6.797275 11.543993 6.122709 4.703511 9.196399 2.046478 8.005544 9.165981 9.932630 8.876181 6.827066 8.164005 10.145597 11.079525 7.694672 6.230496 12.377679 11.179988 12.037308 4.591113 9.760605 8.009319 10.800451 11.283851 3.635314 4.053546 1.754174 0.000000 0.2669989 0.2115446 0.1215740 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= 213 213 213 213 213 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58414 LenC2= 9627 LenP2D= 29630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.46D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 214 214 214 214 214 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -830.726255515177 -830.875386443173 -0.149130927996 -831.088618026389 -0.213231583216 -831.070702973439 0.017915052950 -831.125014687330 -0.054311713890 -831.126801848110 -0.001787160780 -831.126820985252 -0.000019137142 -831.126850982055 -0.000029996804 -831.126700053927 0.000150928129 -831.126699606203 0.000000447723 -831.126700292405 -0.000000686202 -831.126700326657 -0.000000034252 -831.126700343186 -0.000000016529 -831.126700344532 -0.000000001346 -831.126700344675 -0.000000000143 -831.126700344701 -0.000000000026 -831.126700345 16 8.273690245218e+02 -4.439561916010e+03 1.530236877652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.87327280e-02 -8.98903080e-02 -6.02101801e-02 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 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016455170 0.011750738 0.025984742 0.012452448 -0.011183188 -0.017194763 0.015634666 0.014108446 -0.014757299 -0.021850719 -0.012979275 0.010960917 0.001974140 -0.010484088 -0.019222349 -0.002564433 -0.015023516 0.012251643 -0.008943100 0.016288678 0.009339022 0.017935957 0.005826453 0.000391073 -0.000793544 -0.000162710 0.005232697 0.000996118 0.000347073 -0.005315715 0.000474248 -0.000954400 -0.000523663 0.000853267 -0.000578620 0.000465890 -0.001552303 0.011029638 -0.012942052 0.004992682 -0.002545952 -0.002016092 -0.011453685 -0.021515742 -0.001193792 0.015217375 0.021972849 -0.002133324 0.002677120 0.012733433 0.002978568 -0.004059403 -0.010242451 -0.002331778 -0.001254173 -0.001769865 -0.000535673 0.000895686 0.001658104 0.000266616 0.001105971 0.001777691 0.000372203 -0.001025317 -0.001829276 -0.000294039 0.000052350 -0.000760102 -0.000902832 0.000906049 0.000743295 -0.000600899 -0.001397184 -0.000616140 -0.000252890 -0.000118386 0.001525995 0.000132708 -0.000978599 -0.000583591 0.005057769 -0.000565501 -0.001948550 0.004837767 0.005900498 -0.002854094 -0.003340709 -0.003614428 -0.005128201 0.002783947 0.002087545 0.004609233 0.004643687 -0.006715726 -0.003284121 -0.001600850 0.001734723 0.011208523 -0.001267995 0.003597296 -0.010826735 0.002116562 -0.003759209 -0.005864452 -0.006186854 -0.001524387 0.009717237 0.007096854 -0.007517176 -0.008101029 -0.002060001 0.007607440 0.005265429 0.006209152 0.000316444 -0.010223295 -0.006160744 -0.001269581 0.008896579 -0.000287507 0.025984742 0.008168683 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -831.155201772587 -831.155279297826 -0.000077525239 -831.155544175323 -0.000264877497 -831.155537533832 0.000006641491 -831.155545170914 -0.000007637082 -831.155545356391 -0.000000185477 -831.155545407764 -0.000000051373 -831.155545413614 -0.000000005850 -831.155545414084 -0.000000000470 -831.155545414124 -0.000000000040 -831.155545414 10 8.271728981472e+02 -4.452616859211e+03 1.537191970036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 -14.015592 -14.012406 -14.006291 -14.004674 -13.995153 -13.992298 -13.975457 -13.974784 -9.997348 -9.994311 -9.909542 -9.899279 -9.877502 -9.872161 -9.870893 -9.869751 -9.865490 -9.865104 -0.909854 -0.907399 -0.850164 -0.842778 -0.800370 -0.797990 -0.742134 -0.709487 -0.705435 -0.672645 -0.625509 -0.591322 -0.558280 -0.553401 -0.529454 -0.509197 -0.505536 -0.499533 -0.495041 -0.489551 -0.472850 -0.429430 -0.426796 -0.422666 -0.413636 -0.407175 -0.382667 -0.376296 -0.368076 -0.361465 -0.359411 -0.352580 -0.338478 -0.325522 -0.321888 -0.297615 -0.293263 -0.284189 -0.277747 -0.271673 -0.266709 -0.262755 -0.261227 -0.253375 -0.248828 -0.224360 -0.222115 -0.187682 -0.164217 -0.161318 -0.143780 -0.058294 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2.755531 3.036077 2.863902 2.437539 2.953707 2.943091 2.676085 2.596102 2.541645 2.663806 2.916911 2.710339 2.656266 2.522267 2.640453 2.554765 2.792297 2.782958 2.576007 3.003685 3.042798 3.017207 3.085405 3.528353 3.559114 3.754372 3.840740 3.062306 3.755058 3.283425 3.850418 57.402256 57.401529 57.417112 57.416277 57.412448 57.402583 57.389781 57.385392 57.381775 57.375403 80.074527 80.074107 80.073782 80.073463 80.086229 80.085987 80.050656 80.051976 8.271728981472D+02 PT3977.700S 2018-02-10T19:03:36.000+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 40 N N N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.090849 -0.079256 -0.132711 -0.119390 -0.594600 -0.598096 -0.594814 -0.597773 -0.354481 -0.363342 -0.398466 -0.358674 -0.486474 -0.710051 0.064147 -0.349929 0.169410 0.176038 0.188832 0.194304 0.193288 0.193739 0.214445 0.211464 0.195855 0.196362 0.240172 0.218638 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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 -14.01559 -14.01241 -14.00629 -14.00467 -13.99515 -13.99230 -13.97546 -13.97478 -9.99735 -9.99431 -9.90954 -9.89928 -9.87750 -9.87216 -9.87089 -9.86975 -9.86549 -9.86510 -0.90985 -0.90740 -0.85016 -0.84278 -0.80037 -0.79799 -0.74213 -0.70949 -0.70544 -0.67264 -0.62551 -0.59132 -0.55828 -0.55340 -0.52945 -0.50920 -0.50554 -0.49953 -0.49504 -0.48955 -0.47285 -0.42943 -0.42680 -0.42267 -0.41364 -0.40718 -0.38267 -0.37630 -0.36808 -0.36146 -0.35941 -0.35258 -0.33848 -0.32552 -0.32189 -0.29761 -0.29326 -0.28419 -0.27775 -0.27167 -0.26671 -0.26275 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0.40804 1.15907 0.83138 0.82219 0.72157 0.99614 0.97744 1.17964 0.25170 0.17524 0.50773 1.17431 0.81422 0.72464 0.61460 0.86962 0.90279 0.87762 0.06701 0.16545 0.14301 1.17432 0.81423 0.72520 0.61064 0.86816 0.90357 0.87698 0.06973 0.17393 0.13960 1.17431 0.81421 0.72522 0.62168 0.85709 0.91453 0.87871 0.07880 0.19547 0.14448 1.17431 0.81428 0.72488 0.60484 0.86423 0.90412 0.87924 0.07392 0.17286 0.14297 1.17423 0.81417 0.72482 0.64863 0.87074 0.92851 0.88529 0.08360 0.14680 0.18019 1.17427 0.81436 0.72515 0.68323 0.88840 0.91052 0.89855 0.17900 0.22590 0.19790 1.17443 0.81396 0.77058 0.35052 0.88923 0.85940 0.80221 0.03762 0.02583 0.14311 1.17441 0.81400 0.76706 0.52993 0.90428 0.86487 0.81926 0.19119 0.10416 0.22215 1.17448 0.81456 0.79529 0.14445 0.82063 0.88304 0.81164 0.07183 0.06975 0.15490 1.17448 0.81457 0.79519 0.15154 0.81925 0.88797 0.80813 0.05431 0.09059 0.15713 0.51408 0.30379 0.51347 0.29904 0.51356 0.29764 0.51353 0.29805 0.51373 0.27951 0.51243 0.26070 0.51432 0.29275 0.51425 0.29169 0.50834 0.27020 0.51177 0.27976 0.51158 0.27605 0.51101 0.27941 0.51104 0.27968 0.50930 0.25387 0.49441 0.20472 0.47079 0.16920 0.48689 0.18131 0.49421 0.19879 0.49450 0.20529 0.47319 0.17087 0.49432 0.20057 0.48724 0.18210 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 40 N N N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.154660 -0.119402 -0.164209 -0.148302 -0.625755 -0.625325 -0.621236 -0.622111 -0.353278 -0.356367 -0.404499 -0.355667 -0.456983 -0.697271 0.133088 -0.391317 0.259401 0.246836 0.182122 0.187488 0.188801 0.188421 0.206763 0.226877 0.192929 0.194069 0.221458 0.208470 0.212378 0.209583 0.209283 0.236829 0.300863 0.360004 0.331799 0.307001 0.300201 0.355946 0.305108 0.330662 0.00000 -7.75159223e-02 1.52290380e-01 1.77469730e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1970 0.3871 0.4511 0.6262 -99.6558 -52.7947 -109.4277 21.5755 -2.7343 14.5926 -12.3630 34.4980 -22.1350 21.5755 -2.7343 14.5926 -136.6976 96.9735 -33.7327 -91.1928 -50.1228 7.7920 -24.9968 3.3356 44.3566 -6.9487 -5751.4173 -2856.1934 -449.0421 291.1620 -21.0293 459.0174 195.7049 134.2239 -329.6715 -1280.0777 -1087.0295 -776.0962 -140.0041 20.4752 -77.8197 0 -831.1555454 9.961E-9 1.765E-5 -9.1916199,25.6484207,-16.4568009,16.0408298,-2.0328668,10.8492201 C01 [X(C10H22N8)] -0.0775159 0.1522904 0.1774697 @ 0.000028730 0.000049749 -0.000045067 -0.000037023 -0.000022327 0.000012645 -0.000023368 -0.000045739 0.000012704 0.000010962 0.000021377 -0.000009327 0.000007493 0.000046260 -0.000003659 0.000003829 0.000004601 -0.000015919 0.000000075 -0.000045836 0.000007623 -0.000000964 0.000003110 -0.000005363 -0.000009093 0.000002354 -0.000000409 0.000000506 0.000001008 0.000006558 0.000014502 -0.000012019 0.000030617 0.000001967 0.000011859 0.000004158 0.000016609 -0.000004189 -0.000032687 -0.000005082 -0.000004694 0.000000880 -0.000066685 0.000003522 0.000000826 0.000076766 0.000023093 0.000004339 0.000003884 0.000002650 0.000010885 -0.000009480 -0.000006137 0.000011860 -0.000002470 0.000000534 -0.000000114 0.000007163 -0.000001698 -0.000004986 -0.000002587 0.000001495 0.000004086 0.000005438 0.000002611 0.000002504 0.000006489 0.000005357 -0.000005715 -0.000005288 0.000003450 -0.000000969 -0.000002012 -0.000003113 0.000006631 0.000002429 -0.000001820 0.000002719 -0.000000038 -0.000007216 0.000003176 -0.000002965 -0.000000459 -0.000000358 0.000007268 0.000005012 -0.000000279 0.000003301 0.000000210 0.000008607 0.000000036 0.000005156 0.000008944 -0.000016640 -0.000009825 -0.000004237 -0.000006666 0.000013088 -0.000006620 -0.000022774 -0.000056615 0.000011918 0.000005732 -0.000011433 -0.000006930 -0.000012879 0.000010350 -0.000003592 -0.000004519 -0.000005174 -0.000012353 0.000024223 0.000028308 0.000000355 0.000007878 -0.000010770 0.000002318 -0.000004748 0.000003908 0.000004228 232.16059999999987 AuxInfo=1/0/N:14,12,10,9,11,13,16,15,18,17,7,8,5,6,2,1,4,3/E:(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.2/rA:40N2N2N2N2NNNNCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;;;s9;s9;s10;s11;s12;s1s13;s2s15;s3s5s6;s4s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000250233 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C10H22N8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.16059999999987 0 1 AuxInfo=1/0/N:14,12,10,9,11,13,16,15,18,17,7,8,5,6,2,1,4,3/E:(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.2/rA:40N2N2N2N2NNNNCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;;;s9;s9;s10;s11;s12;s1s13;s2s15;s3s5s6;s4s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24110.inp" -scrdir="/scratch/" chk=000250233-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 000250233 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 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000196 0.000051 0.096103 0.027286 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.930527e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1257.0964711529 224 520 224 69 69 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 40 40 40 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 0 232.16059999999987 AuxInfo=1/0/N:14,12,10,9,11,13,16,15,18,17,7,8,5,6,2,1,4,3/E:(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.2/rA:40N2N2N2N2NNNNCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;;;s9;s9;s10;s11;s12;s1s13;s2s15;s3s5s6;s4s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.580547 0.000000 1.414047 4.749232 0.000000 4.638626 1.417752 5.934293 0.000000 2.601264 6.029384 2.401664 6.856466 0.000000 3.555508 7.064987 2.336600 8.191385 2.380131 0.000000 6.132215 2.617831 7.167638 2.405969 8.633300 9.504047 0.000000 6.973631 3.562652 8.251610 2.337223 9.159342 10.523460 2.378707 0.000000 4.704012 4.852319 4.463047 6.177990 6.746764 6.127614 5.802835 7.864116 0.000000 5.779025 5.981348 5.453543 7.208427 7.569772 6.843610 6.727134 8.774886 1.545308 0.000000 3.305656 3.761345 3.309921 5.097988 5.449784 5.257459 5.275496 7.034433 1.544505 2.578571 0.000000 7.162174 7.206022 6.736674 8.420903 8.932431 7.961527 7.607950 9.806607 2.584804 1.545844 3.964501 0.000000 2.520942 2.944280 2.789799 4.358794 4.961853 4.996226 4.797908 6.417197 2.574261 3.961153 1.553395 5.159009 0.000000 8.312753 8.411245 7.857663 9.554514 9.901872 8.898147 8.723890 10.859732 3.963248 2.577434 5.155966 1.544274 6.502263 0.000000 1.336226 2.428703 2.323911 3.675166 3.936733 4.651252 4.874514 5.960465 3.925878 5.130495 2.552091 6.475809 1.516859 7.707874 0.000000 2.350958 1.324326 3.641059 2.296915 4.716703 5.897336 3.940923 4.626857 4.857920 5.999206 3.515049 7.346447 2.590551 8.539590 1.455236 0.000000 2.264130 5.836663 1.349007 6.890882 1.377369 1.384520 8.351937 9.227372 5.688085 6.532753 4.556312 7.806104 4.134249 8.818380 3.480972 4.612825 0.000000 5.802459 2.269732 7.015170 1.346171 8.132093 9.321966 1.380276 1.386686 6.500306 7.465359 5.671647 8.520930 5.049494 9.627884 4.697752 3.460711 8.066465 0.000000 5.215392 4.620952 5.177009 5.876993 7.476373 7.005739 5.117824 7.327362 1.110885 2.180956 2.182701 2.815292 2.804628 4.255412 4.216876 4.913052 6.473201 5.990536 0.000000 4.816992 5.454360 4.307484 6.839145 6.669871 5.715859 6.550674 8.606668 1.110538 2.180553 2.177842 2.814589 2.792771 4.252558 4.204789 5.327778 5.475841 7.226238 1.777355 0.000000 5.647829 6.444970 5.141710 7.691133 7.106025 6.235686 7.503681 9.418681 2.179011 1.110245 2.803232 2.180062 4.246452 2.802978 5.246609 6.246664 6.058545 8.103292 3.095705 2.534607 0.000000 5.992838 5.759863 5.890336 6.852807 7.868671 7.436037 6.295212 8.269289 2.180976 1.110421 2.808954 2.179921 4.256620 2.804855 5.258502 5.899522 6.973657 7.026938 2.537339 3.096743 1.775361 0.000000 3.656768 3.382406 3.982565 4.567215 5.852513 6.006032 4.699940 6.380173 2.181807 2.816771 1.108544 4.260348 2.186922 5.284405 2.786834 3.327101 5.164079 5.067467 2.536659 3.095115 3.137930 2.591085 0.000000 3.065923 4.460501 2.759943 5.759763 4.781263 4.432047 6.235601 7.822920 2.181880 2.817262 1.106821 4.258500 2.174803 5.281324 2.773821 3.920239 3.840700 6.488290 3.098086 2.530400 2.586228 3.144661 1.783648 0.000000 7.509138 7.053695 7.230564 8.203963 9.496501 8.656411 7.100615 9.382953 2.813517 2.178809 4.254312 1.109482 5.279150 2.181892 6.657562 7.384353 8.396395 8.140048 2.587572 3.138808 3.094161 2.533485 4.452452 4.792970 0.000000 7.235046 7.621074 6.633341 8.913939 8.873796 7.649046 8.188619 10.407849 2.809541 2.178320 4.248788 1.109496 5.268393 2.182116 6.646062 7.662432 7.652140 9.083153 3.133883 2.582626 2.534954 3.093785 4.790096 4.445569 1.774518 0.000000 2.716181 3.877189 2.511829 5.273452 4.835235 4.454621 5.706344 7.331545 2.799095 4.234294 2.172024 5.268246 1.106322 6.667145 2.143019 3.402535 3.812781 5.978556 3.139479 2.559809 4.414709 4.776186 3.088476 2.495928 5.458423 5.142242 0.000000 3.367565 2.530149 3.821394 3.907062 5.904763 6.035541 3.936252 5.737213 2.809613 4.254046 2.185578 5.286360 1.104666 6.691065 2.145791 2.675404 5.152932 4.363865 2.584370 3.127032 4.784467 4.451714 2.534144 3.088429 5.171913 5.457954 1.801646 0.000000 9.270694 9.291065 8.773687 10.433689 10.871464 9.750388 9.442241 11.646867 4.784483 3.541640 6.097830 2.206053 7.357188 1.105939 8.637965 9.477037 9.740448 10.429750 4.945876 4.942532 3.819956 3.822200 6.275278 6.271036 2.531804 2.530806 7.448571 7.471477 0.000000 8.504843 8.294304 8.207042 9.327709 10.173983 9.398572 8.427114 10.489502 4.286797 2.844677 5.315753 2.198065 6.724831 1.106628 7.834933 8.511279 9.189872 9.327204 4.479319 4.817632 3.165204 2.619263 5.210344 5.504842 2.547498 3.108398 7.059681 6.854333 1.787772 0.000000 8.260326 8.783145 7.680860 9.959910 9.589456 8.472036 9.366480 11.419444 4.282946 2.842491 5.309459 2.197799 6.714870 1.106598 7.823273 8.753220 8.508919 10.164137 4.816845 4.472248 2.614903 3.165269 5.501298 5.201075 3.108073 2.548788 6.815465 7.072810 1.787893 1.785329 0.000000 2.526088 2.116590 3.937125 2.491035 4.411099 5.997211 4.601612 4.753749 5.850776 6.919592 4.426371 8.322072 3.566850 9.457450 2.189597 1.102294 4.634088 3.819412 5.979685 6.301169 7.065434 6.782676 4.195837 4.649242 8.414472 8.642126 4.272077 3.757852 10.428977 9.400229 9.603735 0.000000 3.594579 6.972121 3.320948 7.730301 1.015133 2.645967 9.585860 10.003511 7.698679 8.485579 6.437263 9.823311 5.950071 10.755755 4.929279 5.651490 2.114570 9.029108 8.452396 7.567430 7.962496 8.808421 6.852378 5.726457 10.425475 9.720345 5.757547 6.886845 11.715636 11.053569 10.384721 5.253242 0.000000 2.135975 5.251716 2.526368 5.962059 1.025711 3.261067 7.864658 8.235203 6.647293 7.533044 5.237566 8.954616 4.648070 9.961233 3.401690 3.927817 2.011173 7.266081 7.273852 6.703909 7.182812 7.718550 5.494003 4.716937 9.430090 8.995635 4.711761 5.494046 10.956486 10.145165 9.737848 3.483567 1.782282 0.000000 3.856584 7.162315 2.471011 8.391457 3.277334 1.017667 9.466706 10.695568 5.579754 6.273495 4.935586 7.264451 4.765640 8.217169 4.739154 6.104380 2.047685 9.431669 6.477072 5.034831 5.667764 6.980406 5.806217 4.132472 7.975251 6.854760 4.087233 5.787505 9.009365 8.803592 7.794811 6.377678 3.647113 4.052291 0.000000 4.363674 7.922985 3.257088 8.989969 2.631116 1.015884 10.402329 11.327133 7.018480 7.618050 6.142896 8.728502 5.964593 9.562586 5.536644 6.712264 2.105880 10.161016 7.937100 6.620942 6.919382 8.187540 6.835094 5.247510 9.483580 8.412485 5.462254 7.016406 10.416347 10.058955 9.047721 6.704222 2.534745 3.631376 1.757039 0.000000 7.088636 3.599167 8.081951 3.313678 9.609569 10.413776 1.015690 2.636095 6.402944 7.282805 6.061567 8.005916 5.609357 9.099620 5.811216 4.922976 9.291920 2.109851 5.595739 7.130549 8.142151 6.841792 5.512414 7.070722 7.377637 8.594716 6.456832 4.663850 9.731973 8.778769 9.828904 5.581724 10.561703 8.850698 10.331665 11.330976 0.000000 5.430149 2.160356 6.353529 2.536896 7.993475 8.681142 1.024748 3.261681 4.805263 5.799811 4.320831 6.695340 3.854901 7.875167 4.121829 3.425054 7.590458 2.014716 4.129364 5.529532 6.576510 5.455698 3.833556 5.317824 6.229419 7.228689 4.754405 2.965140 8.604973 7.657974 8.494452 4.270027 8.970568 7.299783 8.581100 9.602161 1.776794 0.000000 7.851403 4.362484 9.094244 3.245103 10.085084 11.389555 2.627258 1.016514 8.309178 9.122192 7.605172 10.061578 7.108907 11.046916 6.784417 5.502640 10.111185 2.102155 7.692516 9.102565 9.830654 8.544933 6.890852 8.442850 9.559793 10.722352 8.045147 6.369045 11.787346 10.606832 11.670323 5.694832 10.946854 9.171599 11.521455 12.204691 2.547174 3.625506 0.000000 6.988224 3.858077 8.335179 2.468224 8.978186 10.534316 3.275744 1.018044 8.445797 9.373354 7.473535 10.495206 6.797275 11.543993 6.122709 4.703511 9.196399 2.046478 8.005545 9.165982 9.932630 8.876182 6.827066 8.164005 10.145597 11.079525 7.694672 6.230496 12.377679 11.179988 12.037308 4.591113 9.760604 8.009318 10.800452 11.283851 3.635314 4.053546 1.754175 0.000000 C10H22N8 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 0 232.16059999999987 AuxInfo=1/0/N:14,12,10,9,11,13,16,15,18,17,7,8,5,6,2,1,4,3/E:(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.2/rA:40N2N2N2N2NNNNCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;;;s9;s9;s10;s11;s12;s1s13;s2s15;s3s5s6;s4s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2669989 0.2115446 0.1215740 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58414 LenC2= 9627 LenP2D= 29630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.46D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 214 214 214 214 214 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -830.769923011173 -830.913768820539 -0.143845809366 -831.123340887992 -0.209572067453 -831.115338281200 0.008002606793 -831.151842818196 -0.036504536996 -831.154086053494 -0.002243235298 -831.155358760725 -0.001272707231 -831.155385589876 -0.000026829151 -831.155389650371 -0.000004060495 -831.155530111037 -0.000140460666 -831.155530119172 -0.000000008135 -831.155530282073 -0.000000162902 -831.155530377201 -0.000000095128 -831.155530419852 -0.000000042651 -831.155530422706 -0.000000002854 -831.155530422820 -0.000000000113 -831.155530422811 0.000000000009 -831.155530422839 -0.000000000028 -831.155530423 18 8.271732012766e+02 -4.452617736180e+03 1.537192533327e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 939524096 MDV= 621819275 LenX= 621819275 LenY= 621768658 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239512. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 1.19D+03 3.20D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 3.04D+02 3.11D+00. 120 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 7.03D-01 7.84D-02. 120 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 2.60D-04 1.67D-03. 61 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.60D-08 1.13D-05. 5 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.13D-12 8.77D-08. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 3.43D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 548 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.991 -101.988 262.996 -8.222 -15.571 110.590 605.431 -305.268 528.288 -12.964 -45.029 182.986 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2478S 2018-02-10T19:14:05.000+01:00 -14.01559 -14.01240 -14.00628 -14.00467 -13.99514 -13.99228 -13.97542 -13.97477 -9.99733 -9.99431 -9.90953 -9.89927 -9.87750 -9.87216 -9.87089 -9.86975 -9.86549 -9.86510 -0.90984 -0.90739 -0.85016 -0.84277 -0.80037 -0.79799 -0.74213 -0.70949 -0.70543 -0.67265 -0.62551 -0.59132 -0.55828 -0.55340 -0.52945 -0.50919 -0.50554 -0.49953 -0.49504 -0.48955 -0.47285 -0.42942 -0.42679 -0.42266 -0.41363 -0.40718 -0.38267 -0.37629 -0.36807 -0.36146 -0.35940 -0.35258 -0.33848 -0.32552 -0.32189 -0.29761 -0.29326 -0.28419 -0.27774 -0.27167 -0.26671 -0.26275 -0.26123 -0.25337 -0.24883 -0.22435 -0.22211 -0.18767 -0.16421 -0.16130 -0.14377 -0.05829 0.01904 0.03910 0.04972 0.05216 0.05614 0.08518 0.08718 0.09982 0.10226 0.10956 0.11127 0.12252 0.12879 0.14115 0.14462 0.15422 0.15554 0.16188 0.16763 0.17502 0.18002 0.18125 0.18729 0.18949 0.19083 0.19380 0.19910 0.20836 0.21166 0.22263 0.23412 0.24018 0.24355 0.25188 0.25568 0.25936 0.27814 0.28716 0.29045 0.29306 0.30166 0.30710 0.31202 0.31919 0.32316 0.32347 0.32768 0.34332 0.34733 0.36116 0.36803 0.37989 0.38580 0.38907 0.39526 0.39825 0.41601 0.41668 0.43078 0.43616 0.44325 0.45316 0.45385 0.46068 0.46399 0.46806 0.47318 0.47985 0.49263 0.49453 0.50200 0.50261 0.51273 0.52008 0.52665 0.53227 0.53762 0.54808 0.56827 0.59732 0.60089 0.62609 0.64757 0.67080 0.67264 0.68830 0.69657 0.71097 0.71669 0.73118 0.74591 0.77365 0.77687 0.78108 0.83190 0.86154 0.87238 0.89849 0.90478 0.91032 0.91921 0.92733 0.94670 0.96319 0.98675 0.99036 0.99992 1.01119 1.01397 1.02712 1.05258 1.07403 1.09112 1.09661 1.10056 1.10553 1.10805 1.13036 1.15208 1.17671 1.18873 1.19099 1.20242 1.21295 1.26212 1.29029 1.31881 1.33542 1.39602 1.40288 1.42705 1.44971 1.45590 1.50266 1.55946 1.58970 22.37670 22.37765 22.45846 22.54502 22.60307 22.64458 22.67316 22.68878 22.70514 22.71204 31.42744 31.43110 31.48013 31.48280 31.51774 31.53992 31.55754 31.59665 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 40 N N N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.154708 -0.119418 -0.164278 -0.148324 -0.625776 -0.625324 -0.621213 -0.622173 -0.353292 -0.356429 -0.404432 -0.355597 -0.457112 -0.697299 0.133185 -0.391319 0.259565 0.246894 0.182130 0.187501 0.188812 0.188443 0.206776 0.226840 0.192919 0.194051 0.221484 0.208485 0.212379 0.209589 0.209287 0.236828 0.300856 0.359989 0.331768 0.306996 0.300199 0.355943 0.305112 0.330665 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N N N N N N C C C C C C C C C C -0.154708 -0.119418 -0.164278 -0.148324 0.035069 0.013440 0.034929 0.013604 0.016339 0.020826 0.029183 0.031372 -0.027143 -0.066044 0.133185 -0.154492 0.259565 0.246894 0.00000 1.86755356e-03 1.97970711e-01 -1.46487603e-01 3.06990549e+02 -1.01987820e+02 2.62996006e+02 -8.22151267e+00 -1.55705333e+01 1.10589556e+02 -11.9664 -3.4471 -2.1896 -0.0007 -0.0005 0.0003 16.4921 35.8216 40.0727 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2736 35.7705 40.0498 53.5221 55.8796 59.9751 70.6832 87.5527 121.0750 125.7999 134.6881 140.9743 174.2852 184.4564 220.5498 232.3764 242.1217 243.3022 257.4276 276.5715 312.5348 329.3554 384.7710 394.2735 405.3964 410.6320 425.2716 440.9454 463.6388 471.6481 514.8831 526.2434 578.5164 616.2040 636.6400 643.5301 664.1212 684.4756 723.3121 726.0011 734.0263 742.1686 794.6589 870.3351 883.6179 895.7401 929.5568 933.4651 949.1478 980.1157 1000.8997 1010.0454 1014.4553 1019.4787 1047.1265 1053.0251 1064.6004 1077.0536 1096.9185 1113.9104 1128.6523 1134.3412 1194.2817 1225.8487 1241.3088 1266.5626 1281.4103 1284.3975 1289.9516 1296.6233 1321.6344 1341.0150 1349.5287 1371.4503 1389.3184 1441.1545 1462.2669 1464.0529 1473.2931 1478.4305 1481.7986 1488.7680 1489.2069 1492.8190 1495.2868 1505.5081 1551.5569 1571.9712 1580.3735 1592.4656 1619.3859 1629.8638 2947.2265 2953.2577 2964.8375 2970.1276 2976.8183 2985.1216 2999.4689 3001.7564 3025.6129 3041.3265 3061.1122 3066.8299 3068.3339 3071.4052 3457.8639 3470.9798 3546.4691 3551.8506 3667.6257 3671.1733 3696.6773 3703.8916 4.5820 4.7018 3.9525 3.5927 3.5140 1.9498 2.9802 4.0302 1.7297 5.5907 2.9786 2.7144 3.1265 1.5017 3.1135 1.5695 2.3399 1.1097 3.1478 2.8985 3.3288 2.8234 3.0840 1.3426 1.8341 1.7132 3.8525 3.1479 2.8442 2.7153 1.1876 1.2100 4.2782 3.5309 2.5890 2.9609 4.1781 3.4895 1.2918 1.2555 1.4798 1.1715 1.2882 2.3345 1.5743 2.2089 4.1680 5.0063 1.4705 1.2580 2.2171 3.2704 2.1505 2.8774 1.7555 1.8409 2.7689 2.2460 1.5321 2.4105 3.0200 2.7579 1.6452 1.2786 1.3996 1.2999 1.1695 1.1605 1.1958 1.1369 1.4012 1.4981 1.6642 3.8394 1.2174 1.1143 1.0673 1.0750 1.0775 1.0426 1.0817 1.1954 1.7964 2.2368 4.5351 3.7413 3.6965 2.3534 1.7468 1.9734 1.4044 1.7032 1.0587 1.0587 1.0590 1.0364 1.0626 1.0947 1.0630 1.0945 1.1029 1.1025 1.0885 1.1007 1.0993 1.1042 1.0504 1.0491 1.0449 1.0449 1.0981 1.0971 1.1037 1.1041 0.0007 0.0035 0.0037 0.0061 0.0065 0.0041 0.0088 0.0182 0.0149 0.0521 0.0318 0.0318 0.0560 0.0301 0.0892 0.0499 0.0808 0.0387 0.1229 0.1306 0.1916 0.1805 0.2690 0.1230 0.1776 0.1702 0.4105 0.3606 0.3602 0.3559 0.1855 0.1974 0.8436 0.7899 0.6183 0.7225 1.0857 0.9632 0.3982 0.3899 0.4697 0.3802 0.4793 1.0419 0.7242 1.0442 2.1219 2.5702 0.7805 0.7120 1.3086 1.9658 1.3039 1.7620 1.1341 1.2027 1.8490 1.5351 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