Gaussian 09 GINC-KIMIK2023 CBGUSER 000129876 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.13019999999983 0 1 AuxInfo=1/0/N:16,15,17,14,18,12,11,19,20,13,9,10,8,7,4,3,2,5,6,1/CRV:1.3,3.3,5.3,8.3,9.3,13.2,18.1,19.1/rA:34OOOOO1O1NN2NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;;;s2;s3s11;s1s7s11;s1s12;s4s14;s7;s16;s8s17;s5s9s17;s6s10s18;s11;s12;s13;s14;s15;s15;s2;s3;s16;s4;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6930.inp" -scrdir="/scratch/" chk=000129876.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000129876 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 13 14 11 27 12 28 15 30 19 20 8 13 16 18 19 31 32 20 33 34 12 13 21 14 22 23 15 24 25 26 17 29 18 19 20 1.4437 1.4369 1.4266 0.9725 1.4115 0.972 1.417 0.9726 1.2504 1.2481 1.345 1.4638 1.3655 1.3357 1.3974 1.0141 1.0149 1.3953 1.0151 1.0145 1.5172 1.5297 1.0948 1.5188 1.0971 1.0964 1.5182 1.0978 1.095 1.0936 1.3736 1.0816 1.4078 1.4318 1.4361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 11 12 15 8 8 13 7 19 19 31 20 20 33 2 2 2 12 12 13 3 3 3 11 11 14 1 1 1 7 7 11 1 1 1 12 12 15 4 4 4 14 14 25 7 7 17 16 16 18 8 8 17 5 5 9 6 6 10 1 2 3 4 7 7 7 8 9 9 9 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 27 28 30 13 16 16 18 31 32 32 33 34 34 12 13 21 13 21 21 11 14 22 14 22 22 7 11 23 11 23 23 12 15 24 15 24 24 14 25 26 25 26 26 17 29 29 18 19 19 17 20 20 9 17 17 10 18 18 108.3514 107.3395 107.7342 107.5777 119.8569 113.6616 126.4815 103.2118 123.582 120.2612 116.1567 122.0839 120.9316 116.9844 111.2239 109.234 107.1239 102.8268 112.1446 114.3091 113.4796 112.1309 109.0912 102.266 109.1096 110.6003 109.451 107.6003 107.2872 113.6312 106.4344 112.2525 105.2081 109.7935 107.3792 113.4912 111.4073 109.3174 108.6708 107.7099 108.3755 111.5552 111.5338 108.8714 105.9417 121.0611 132.9971 104.4755 125.5989 129.9256 112.7094 119.4936 127.797 118.7345 123.5069 117.7492 119.0516 123.3378 117.6012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 14 14 14 13 13 13 27 27 27 28 28 28 30 30 30 13 16 8 8 8 16 16 16 8 8 13 13 7 7 31 31 32 32 33 33 34 34 2 2 2 13 13 13 21 21 21 2 2 2 12 12 12 21 21 21 3 3 3 11 11 11 22 22 22 1 1 1 12 12 12 24 24 24 7 7 29 29 16 16 19 19 16 16 18 18 8 8 17 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 13 13 13 14 14 14 11 11 11 12 12 12 15 15 15 8 8 13 13 13 13 13 13 16 16 16 16 18 18 19 19 19 19 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 11 23 12 15 24 12 13 21 11 14 22 14 25 26 18 18 1 11 23 1 11 23 17 29 17 29 17 20 5 17 5 17 6 18 6 18 3 14 22 3 14 22 3 14 22 1 7 23 1 7 23 1 7 23 1 15 24 1 15 24 1 15 24 4 25 26 4 25 26 4 25 26 18 19 18 19 8 20 8 20 5 9 5 9 6 10 6 10 -128.9759 -5.0572 115.9274 26.4269 148.8961 -92.3512 177.4854 64.6717 -59.6414 -177.3436 -62.0846 60.7827 -58.5071 62.4908 -179.8731 -179.9896 -0.0076 33.8409 -86.4604 149.4826 -146.1386 93.5601 -30.4969 0.0101 179.9059 179.9907 -0.1135 0.0022 -179.9927 179.4697 0.5471 -0.5708 -179.4935 179.4084 0.4905 -0.5722 -179.4901 36.9681 -84.0138 158.8316 153.7672 32.7853 -84.3693 -82.9701 156.0479 38.8934 100.1008 -138.5583 -17.7154 -18.1068 103.2341 -135.923 -139.9132 -18.5724 102.2705 -158.9794 80.9687 -42.9363 -37.07 -157.1219 78.9731 79.0103 -41.0416 -164.9465 62.1204 -56.4818 -178.4693 179.5341 60.9319 -61.0556 -55.431 -174.0332 63.9793 -0.0078 179.9878 -179.8858 0.1098 0.0036 179.998 -179.9918 0.0027 -178.8683 -0.0013 1.1262 179.9932 -178.8729 -0.0051 1.133 -179.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9645 LenP2D= 31089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.24D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00235 0.00271 0.00480 0.00557 0.00794 0.00874 0.01217 0.01407 0.01571 0.01743 0.01762 0.01816 0.01822 0.01966 0.02312 0.02328 0.03333 0.03677 0.03879 0.04185 0.04440 0.04872 0.05006 0.05184 0.05334 0.05620 0.05957 0.06345 0.06378 0.06667 0.07102 0.07777 0.08115 0.08354 0.10910 0.11633 0.13636 0.13826 0.14750 0.15371 0.15647 0.15996 0.16063 0.16154 0.16248 0.16593 0.16941 0.17061 0.18933 0.20693 0.21266 0.22149 0.23923 0.24357 0.24960 0.25748 0.27372 0.28010 0.28856 0.29374 0.30450 0.30523 0.32416 0.33651 0.33930 0.34209 0.34291 0.34375 0.34450 0.35370 0.35688 0.35989 0.37899 0.38129 0.39026 0.40982 0.42038 0.43177 0.44070 0.44596 0.45171 0.45270 0.45721 0.46711 0.46981 0.47768 0.50355 0.52802 0.52895 0.53043 0.54741 0.57178 0.80642 0.83873 0.94680 RFO step: Lambda=-2.31234893D-07. 1 2 0.00083278 0.00000055 0.00000046 0.00000032 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.76722 2.83434 2.74700 1.88333 2.77163 1.86571 2.75900 1.87534 2.41065 2.41334 2.62030 2.78537 2.60257 2.59919 2.59056 1.96300 1.92703 2.59569 1.92709 1.92478 2.94318 2.91576 2.08874 2.93169 2.08996 2.08126 2.89901 2.08981 2.09957 2.08932 2.65286 2.05398 2.72757 2.84391 2.82363 1.91799 1.86704 1.94068 1.87727 2.10240 1.95543 2.22295 1.82522 2.10802 2.04956 2.12561 2.09204 2.07548 2.11566 1.93128 1.86390 1.93736 1.81221 1.95494 1.95862 1.84810 1.98736 1.93816 1.82775 1.91672 1.93935 1.94062 1.85901 1.88183 1.96976 1.87742 1.93396 1.85800 1.87529 1.85237 1.99842 1.93573 1.93536 1.94248 1.94658 1.83633 1.90498 1.92801 1.90452 1.88067 2.16315 2.23937 1.82256 2.09112 2.36950 1.94086 2.05834 2.28397 2.16047 2.08167 2.04104 2.12718 2.15046 2.00555 -1.81750 0.33504 2.41162 -0.02593 2.12256 -2.08921 -0.52627 -2.48756 1.65558 -3.12439 -1.12579 1.07903 -0.95734 1.17469 -3.04589 -3.08080 -0.00836 1.37243 -0.71535 -2.85402 -1.68850 2.50691 0.36823 0.00867 -3.13296 3.07526 -0.06637 0.00489 -3.13157 3.14057 0.00055 -0.00019 -3.14021 -3.13225 0.00936 0.00433 -3.13724 0.58928 -1.51643 2.68313 2.58341 0.47771 -1.60592 -1.58258 2.59490 0.51127 1.53833 -2.61059 -0.50388 -0.50344 1.63082 -2.54565 -2.61817 -0.48391 1.62281 -2.29841 1.91542 -0.29086 -0.28778 -2.35714 1.71977 1.78057 -0.28878 -2.49506 1.04385 -1.11207 3.07707 3.10341 0.94749 -1.14656 -0.97331 -3.12923 1.05991 -0.00510 3.13266 3.13653 -0.00889 0.00006 3.13566 -3.13677 -0.00117 -0.01344 3.12666 3.12285 -0.02024 -3.11072 0.03086 0.03719 -3.10441 0.00008 -0.00001 0.00013 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00010 0.00011 -0.00008 -0.00001 0.00007 -0.00003 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00004 -0.00004 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00006 -0.00006 -0.00002 -0.00005 0.00001 0.00000 0.00005 -0.00002 -0.00003 0.00005 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00004 0.00001 0.00006 -0.00007 -0.00002 0.00007 -0.00005 -0.00004 -0.00002 0.00006 0.00001 -0.00005 0.00005 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 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 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00023 0.00005 0.00045 -0.00002 -0.00006 0.00004 -0.00005 -0.00001 0.00020 0.00007 -0.00010 0.00003 0.00015 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-0.00072 -0.00027 0.00016 -0.00045 -0.00002 0.00031 0.00049 0.00020 0.00004 -0.00015 -0.00030 0.00021 0.00003 0.00004 -0.00014 0.00080 0.00060 0.00085 0.00068 0.00047 0.00072 0.00108 0.00088 0.00113 0.00034 -0.00013 0.00029 0.00041 -0.00005 0.00037 0.00003 -0.00044 -0.00002 -0.00132 -0.00124 -0.00111 -0.00111 -0.00103 -0.00089 -0.00137 -0.00129 -0.00116 0.00084 0.00070 0.00087 0.00080 0.00065 0.00083 0.00076 0.00062 0.00079 0.00043 0.00062 -0.00002 0.00017 -0.00046 -0.00068 -0.00070 -0.00092 0.00018 0.00033 0.00044 0.00059 -0.00035 -0.00018 -0.00012 0.00006 2.76758 2.83426 2.74759 1.88334 2.77158 1.86577 2.75892 1.87534 2.41092 2.41351 2.62004 2.78532 2.60282 2.59905 2.59048 1.96309 1.92699 2.59564 1.92707 1.92481 2.94283 2.91556 2.08867 2.93162 2.09006 2.08125 2.89895 2.08986 2.09961 2.08935 2.65278 2.05398 2.72776 2.84361 2.82342 1.91796 1.86663 1.94067 1.87738 2.10258 1.95542 2.22277 1.82535 2.10796 2.04933 2.12589 2.09222 2.07532 2.11563 1.93121 1.86376 1.93710 1.81235 1.95511 1.95881 1.84825 1.98750 1.93819 1.82769 1.91657 1.93922 1.94026 1.85901 1.88178 1.96973 1.87765 1.93417 1.85798 1.87521 1.85255 1.99847 1.93576 1.93521 1.94256 1.94664 1.83632 1.90500 1.92799 1.90438 1.88061 2.16278 2.23979 1.82255 2.09140 2.36923 1.94080 2.05846 2.28391 2.16018 2.08154 2.04147 2.12712 2.15039 2.00568 -1.81845 0.33384 2.41065 -0.02449 2.12401 -2.08789 -0.52778 -2.48912 1.65404 -3.12310 -1.12440 1.08039 -0.95823 1.17392 -3.04680 -3.08065 -0.00838 1.37165 -0.71586 -2.85494 -1.68908 2.50660 0.36752 0.00840 -3.13280 3.07481 -0.06639 0.00520 -3.13108 3.14077 0.00060 -0.00034 -3.14052 -3.13203 0.00940 0.00438 -3.13738 0.59008 -1.51583 2.68397 2.58409 0.47818 -1.60520 -1.58150 2.59577 0.51239 1.53867 -2.61073 -0.50359 -0.50303 1.63077 -2.54528 -2.61814 -0.48435 1.62279 -2.29973 1.91418 -0.29196 -0.28889 -2.35817 1.71888 1.77920 -0.29007 -2.49622 1.04470 -1.11137 3.07794 3.10421 0.94815 -1.14573 -0.97255 -3.12861 1.06070 -0.00467 3.13328 3.13651 -0.00872 -0.00040 3.13498 -3.13747 -0.00209 -0.01326 3.12699 3.12329 -0.01965 -3.11107 0.03068 0.03707 -3.10436 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000025 0.004983 0.000833 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.321978e-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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 13 14 11 27 12 28 15 30 19 20 8 13 16 18 19 31 32 20 33 34 12 13 21 14 22 23 15 24 25 26 17 29 18 19 20 1.4644 1.4999 1.4537 0.9966 1.4667 0.9873 1.46 0.9924 1.2757 1.2771 1.3866 1.474 1.3772 1.3754 1.3709 1.0388 1.0197 1.3736 1.0198 1.0186 1.5575 1.543 1.1053 1.5514 1.106 1.1014 1.5341 1.1059 1.111 1.1056 1.4038 1.0869 1.4434 1.5049 1.4942 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 13 11 12 15 8 8 13 7 19 19 31 20 20 33 2 2 2 12 12 13 3 3 3 11 11 14 1 1 1 7 7 11 1 1 1 12 12 15 4 4 4 14 14 25 7 7 17 16 16 18 8 8 17 5 5 9 6 6 10 1 2 3 4 7 7 7 8 9 9 9 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 27 28 30 13 16 16 18 31 32 32 33 34 34 12 13 21 13 21 21 11 14 22 14 22 22 7 11 23 11 23 23 12 15 24 15 24 24 14 25 26 25 26 26 17 29 29 18 19 19 17 20 20 9 17 17 10 18 18 109.8925 106.9737 111.1926 107.5594 120.4584 112.0381 127.3657 104.5775 120.7804 117.4311 121.7885 119.8649 118.916 121.2184 110.6544 106.7935 111.0027 103.8322 112.0098 112.2206 105.8883 113.8674 111.0486 104.7223 109.8197 111.1163 111.1896 106.5133 107.8211 112.859 107.5684 110.8075 106.4553 107.4463 106.1331 114.5009 110.9091 110.8881 111.296 111.5306 105.2139 109.1472 110.4669 109.1212 107.7543 123.9393 128.3064 104.4249 119.8123 135.7624 111.2029 117.9343 130.862 123.7858 119.2711 116.9431 121.8785 123.2121 114.9094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 14 14 14 13 13 13 27 27 27 28 28 28 30 30 30 13 16 8 8 8 16 16 16 8 8 13 13 7 7 31 31 32 32 33 33 34 34 2 2 2 13 13 13 21 21 21 2 2 2 12 12 12 21 21 21 3 3 3 11 11 11 22 22 22 1 1 1 12 12 12 24 24 24 7 7 29 29 16 16 19 19 16 16 18 18 8 8 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 13 13 13 14 14 14 11 11 11 12 12 12 15 15 15 8 8 13 13 13 13 13 13 16 16 16 16 18 18 19 19 19 19 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 11 23 12 15 24 12 13 21 11 14 22 14 25 26 18 18 1 11 23 1 11 23 17 29 17 29 17 20 5 17 5 17 6 18 6 18 3 14 22 3 14 22 3 14 22 1 7 23 1 7 23 1 7 23 1 15 24 1 15 24 1 15 24 4 25 26 4 25 26 4 25 26 18 19 18 19 8 20 8 20 5 9 5 9 6 10 6 -104.1353 19.1965 138.1757 -1.4855 121.6139 -119.703 -30.1531 -142.5268 94.8578 -179.0146 -64.503 61.824 -54.8515 67.3047 -174.5167 -176.5171 -0.4787 78.6344 -40.9866 -163.5234 -96.7438 143.6351 21.0983 0.4967 -179.5053 176.1994 -3.8026 0.2803 -179.4259 179.9417 0.0317 -0.011 -179.921 -179.4644 0.5364 0.2484 -179.7508 33.7633 -86.885 153.7318 148.0188 27.3705 -92.0127 -90.6751 148.6767 29.2935 88.1399 -149.5759 -28.8701 -28.845 93.4392 -145.855 -150.01 -27.7258 92.98 -131.6892 109.7454 -16.6648 -16.4887 -135.0541 98.5357 102.0194 -16.546 -142.9562 59.8083 -63.7168 176.3031 177.8124 54.2873 -65.6928 -55.7665 -179.2916 60.7283 -0.2924 179.4885 179.7097 -0.5094 0.0035 179.6603 -179.7239 -0.0671 -0.7699 179.1444 178.9259 -1.1598 -178.2311 1.768 2.1311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.13019999999983 AuxInfo=1/0/N:16,15,17,14,18,12,11,19,20,13,9,10,8,7,4,3,2,5,6,1/CRV:1.3,3.3,5.3,8.3,9.3,13.2,18.1,19.1/rA:34OOOOO1O1NN2NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;;;s2;s3s11;s1s7s11;s1s12;s4s14;s7;s16;s8s17;s5s9s17;s6s10s18;s11;s12;s13;s14;s15;s15;s2;s3;s16;s4;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.208338 0.000000 3.593048 2.726306 0.000000 2.824252 5.308081 4.402551 0.000000 6.755622 7.770827 8.792440 9.004217 0.000000 6.201502 7.886994 8.161875 7.858221 2.447422 0.000000 2.373709 3.607016 4.648346 5.026916 4.537927 4.462369 0.000000 2.722105 4.578497 4.916367 4.824140 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0.94097 0.91072 1.06791 1.14680 1.22745 0.23303 0.34374 0.39831 1.13230 0.85946 0.94579 0.91309 1.13969 0.99212 1.32798 0.39067 0.21170 0.48452 1.13228 0.85947 0.94568 0.90342 1.06247 1.13550 1.27049 0.27633 0.34130 0.45558 1.13226 0.85956 0.94310 0.88872 1.15825 1.32627 0.98893 0.37673 0.51883 0.22633 1.13254 0.85911 0.97966 0.85591 1.15801 1.20930 1.00674 0.29833 0.34150 0.35236 1.13253 0.85912 0.97839 0.85601 1.04548 1.31143 1.02180 0.19353 0.43185 0.36652 1.15924 0.83090 0.84469 0.65967 1.00852 0.95957 1.11197 0.08824 0.05878 0.36859 1.15990 0.82998 0.89885 0.81947 1.04566 0.92097 0.91066 0.12223 0.08147 0.25630 1.15914 0.83128 0.82499 0.72924 0.98882 0.97353 1.17888 0.22668 0.20413 0.53282 1.15913 0.83128 0.82557 0.72778 0.98959 0.98112 1.17114 0.19336 0.23039 0.53088 1.17434 0.81399 0.74800 0.54401 0.87671 0.81120 0.90772 0.12787 0.05760 0.10044 1.17429 0.81401 0.74455 0.54122 0.81123 0.91621 0.88279 0.02688 0.14990 0.11218 1.17444 0.81392 0.75596 0.56331 0.77768 0.84450 0.92894 -0.00018 0.14745 0.11694 1.17436 0.81397 0.75004 0.52721 0.80850 0.94112 0.84401 0.06878 0.07568 0.09979 1.17431 0.81416 0.74527 0.59366 0.96562 0.89009 0.77568 0.21689 0.10132 0.06661 1.17426 0.81414 0.75594 0.48227 0.85468 0.93442 0.85456 0.03589 0.15240 0.23069 1.17419 0.81385 0.75713 0.39944 0.93134 0.90800 0.84744 -0.07334 -0.09913 0.19706 1.17424 0.81377 0.77160 0.36949 0.86075 0.94338 0.84554 0.04645 0.01758 0.19782 1.17446 0.81397 0.79074 0.20471 0.91775 0.83890 0.76821 0.12417 0.06167 0.14993 1.17445 0.81401 0.79333 0.18581 0.87655 0.88119 0.77203 0.04034 0.13620 0.16025 0.51993 0.21632 0.51880 0.23905 0.51929 0.21560 0.51441 0.20537 0.51847 0.27524 0.52004 0.27951 0.49950 0.15595 0.49836 0.15797 0.51584 0.22980 0.49195 0.14660 0.50234 0.20308 0.48915 0.17336 0.49359 0.18665 0.49050 0.17867 3.5755 4.3327 -0.2784 5.6245 -158.9999 -95.1947 -117.5725 -21.9828 11.7630 -13.8103 -35.0776 28.7277 6.3499 -21.9828 11.7630 -13.8103 62.1612 27.9260 -5.4772 -71.1802 56.7736 6.5027 -14.6617 -6.3080 -1.9524 -29.6541 -6622.3709 -1439.4286 -542.3094 -429.7861 312.9348 37.2194 -120.0055 -22.5051 14.2416 -1320.6601 -1119.0493 -392.3980 -200.1823 33.0990 0.0835 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 0 272.13019999999983 AuxInfo=1/0/N:16,15,17,14,18,12,11,19,20,13,9,10,8,7,4,3,2,5,6,1/CRV:1.3,3.3,5.3,8.3,9.3,13.2,18.1,19.1/rA:34OOOOO1O1NN2NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;;;s2;s3s11;s1s7s11;s1s12;s4s14;s7;s16;s8s17;s5s9s17;s6s10s18;s11;s12;s13;s14;s15;s15;s2;s3;s16;s4;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.072689 0.000000 3.610784 2.599859 0.000000 2.874098 5.540607 4.776209 0.000000 6.036836 7.425048 8.791125 7.652557 0.000000 6.566332 7.897763 7.936423 7.227791 4.680673 0.000000 2.424289 3.670155 4.618921 4.616883 4.177358 4.624564 0.000000 3.157968 4.332824 4.583569 4.675513 4.677315 3.642571 1.386605 0.000000 6.780697 8.245600 9.044336 7.905487 2.334849 2.741947 4.693495 4.480857 0.000000 5.583015 6.610224 6.070600 6.100969 6.042636 2.317437 4.081246 2.717505 4.695442 0.000000 2.410283 1.453652 2.414037 4.797542 6.555412 6.508646 2.513994 2.931192 7.077519 5.171808 0.000000 2.444311 2.477090 1.466683 3.874643 7.423923 6.643921 3.250810 3.199680 7.646822 4.944955 1.557466 0.000000 1.464351 2.406217 3.638533 4.214546 5.349728 6.021947 1.473952 2.483396 6.136026 5.137030 1.542954 2.440382 0.000000 1.499870 3.154895 2.529682 2.472234 7.262524 6.926928 3.333453 3.542238 7.666763 5.481660 2.461826 1.551384 2.426637 0.000000 2.445965 4.640226 3.570284 1.459998 7.453074 6.525918 3.891618 3.716149 7.525125 5.070148 3.724004 2.595036 3.491816 1.534093 0.000000 3.387283 4.733501 5.972186 5.434663 2.828590 4.436205 1.377221 2.291836 3.732142 4.604169 3.766857 4.617417 2.556020 4.540628 4.970316 0.000000 4.418318 5.830856 6.725024 5.982876 2.401970 3.138363 2.246465 2.326189 2.452280 3.816298 4.678412 5.325911 3.684362 5.352835 5.470035 1.403834 0.000000 4.254625 5.576409 5.948821 5.524016 3.807350 2.440084 2.185069 1.375434 3.167581 2.418315 4.228092 4.570700 3.593432 4.801870 4.757386 2.250241 1.443369 0.000000 5.727953 7.168177 8.217485 7.164686 1.275660 3.410224 3.669573 3.814946 1.370867 4.828547 6.107664 6.820678 5.036214 6.769994 6.820416 2.517191 1.504934 2.731422 0.000000 5.462208 6.710831 6.659560 6.241690 4.742888 1.277087 3.600578 2.459672 3.327039 1.373582 5.296895 5.375273 4.914502 5.726836 5.407196 3.724868 2.671690 1.494201 3.500067 0.000000 3.340283 2.118152 2.950645 5.635298 6.418066 6.050669 2.617272 2.755587 6.745118 4.715456 1.105312 2.222098 2.211861 3.395028 4.454930 3.778458 4.478114 3.927060 5.878524 4.868048 0.000000 3.064425 3.383772 2.130608 4.063142 7.321659 5.870108 3.275196 2.752062 7.206958 3.984049 2.194747 1.105960 2.955136 2.205945 2.634284 4.629885 5.050936 4.047024 6.551762 4.595965 2.404136 0.000000 2.084340 2.455495 4.338818 4.939610 5.221173 6.692695 2.089382 3.351789 6.396149 6.055139 2.191120 3.353244 1.101356 3.261399 4.420810 2.671598 4.005375 4.260391 5.165392 5.679251 2.783744 3.990846 0.000000 2.096275 3.256441 2.580791 2.716890 8.115312 8.029627 4.264334 4.615713 8.681866 6.565825 3.046718 2.203255 3.128768 1.105878 2.187733 5.411880 6.341014 5.879130 7.724312 6.832334 4.079540 3.054444 3.717905 0.000000 2.707947 4.925277 4.004836 2.134630 6.760070 5.440344 3.388685 2.920031 6.587240 4.027520 3.751439 2.797477 3.421407 2.169324 1.111045 4.403192 4.663310 3.818640 6.001370 4.343457 4.257642 2.459282 4.438823 3.097542 0.000000 3.420102 5.141417 3.503504 2.049682 8.474963 7.110995 4.829236 4.479334 8.389316 5.414467 4.304230 2.904546 4.387139 2.182199 1.105621 5.977912 6.400544 5.535475 7.772617 5.984631 4.975552 2.823008 5.338546 2.540280 1.805985 0.000000 3.579770 0.996616 1.976752 5.669860 8.341542 8.454409 4.434780 4.901128 9.034229 6.946207 1.988017 2.427422 3.181716 3.244297 4.700613 5.598780 6.624382 6.212776 8.013693 7.224154 2.592833 3.363692 3.385818 3.154219 5.107850 4.994866 0.000000 4.112695 3.552501 0.987290 4.658117 9.463395 8.293428 5.293041 5.111459 9.586246 6.302709 3.303183 2.042754 4.387995 2.782934 3.477183 6.659355 7.327970 6.450179 8.829191 7.023394 3.826058 2.438738 5.157923 2.713446 4.011925 3.109642 2.884921 0.000000 3.664563 4.913430 6.502605 5.865437 2.665574 5.380007 2.179368 3.324875 4.212387 5.689492 4.225863 5.225447 2.892018 5.012264 5.580818 1.086920 2.245840 3.317472 2.861845 4.770153 4.353589 5.421654 2.584067 5.734800 5.165457 6.635023 5.850610 7.238972 0.000000 2.436725 5.379923 5.097430 0.992390 6.895019 7.013360 4.144500 4.433215 7.357613 6.153203 4.662484 4.049336 3.788783 2.597602 1.997667 4.787585 5.426165 5.191863 6.524911 6.078214 5.515141 4.324927 4.378066 2.910334 2.430084 2.871169 5.671227 5.158564 5.099153 0.000000 6.803161 8.248578 8.769352 7.737383 3.261081 1.748886 4.718232 4.200674 1.038774 3.872237 6.978894 7.393593 6.190201 7.505727 7.248057 4.020053 2.623090 2.825747 2.101383 2.549231 6.586975 6.820148 6.613575 8.567575 6.235475 8.018076 8.959378 9.244453 4.711345 7.306865 0.000000 7.672989 9.147743 10.039407 8.768757 2.554738 3.540145 5.622462 5.488880 1.019738 5.637772 8.026630 8.640009 7.038013 8.619744 8.469470 4.557453 3.377973 4.185943 2.051131 4.283979 7.694517 8.221577 7.213306 9.615106 7.543725 9.349126 9.965258 10.592473 4.876177 8.179753 1.798594 0.000000 4.913962 5.779392 5.070182 5.507657 6.354652 3.226214 3.674003 2.298085 5.331698 1.019773 4.351315 3.997908 4.502115 4.647690 4.335687 4.479072 3.993407 2.554509 5.225194 2.078865 3.943069 2.997880 5.488569 5.706660 3.378567 4.621808 6.037152 5.290393 5.554240 5.633609 4.621739 6.319695 0.000000 6.534943 7.519887 6.787580 6.811579 6.806560 2.547850 5.099668 3.734675 5.206513 1.018550 6.093198 5.763010 6.136907 6.327454 5.794790 5.582562 4.697387 3.357832 5.554299 2.068125 5.600023 4.737429 7.067377 7.390066 4.756070 6.006416 7.792623 6.928466 6.663381 6.943157 4.272423 6.070462 1.775977 0.000000 0.5205229 0.1934500 0.1798914 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= 221 221 221 221 221 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9685 LenP2D= 31277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.41D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 222 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1057.97040147221 -1056.27228681953 1.698114652684 -1057.74966929747 -1.477382477943 -1058.43060042398 -0.680931126511 -1058.45716578649 -0.026565362506 -1058.46278442368 -0.005618637188 -1058.46533498659 -0.002550562908 -1058.46568310404 -0.000348117456 -1058.46573611991 -0.000053015865 -1058.46574258373 -0.000006463825 -1058.46591490991 -0.000172326174 -1058.46591337488 0.000001535028 -1058.46591550099 -0.000002126108 -1058.46591550792 -0.000000006938 -1058.46591556185 -0.000000053931 -1058.46591556872 -0.000000006862 -1058.46591556974 -0.000000001021 -1058.46591556980 -0.000000000062 -1058.46591556982 -0.000000000022 -1058.46591557 19 1.055529211789e+03 -5.783225035344e+03 2.017915644871e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.40671424e+00 1.70463311e+00 -1.09535683e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 8 8 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 -0.019670428 -0.004916606 -0.017029474 0.028053782 0.004378996 -0.003814410 0.013045609 0.023227722 0.014180988 0.025587943 -0.015573488 -0.019654225 -0.021211975 0.000057623 0.001373618 -0.020437628 -0.010715677 0.004857557 0.028872811 0.016325747 -0.011152140 0.018673392 -0.014276601 0.006777430 0.011539837 0.009768097 -0.004153798 0.017288504 0.004478446 -0.001158924 -0.007237649 0.007380716 0.015327466 -0.000324917 -0.002631411 -0.002808864 -0.009837712 -0.005408845 -0.010860802 0.017417437 -0.008817709 0.011053292 -0.011850017 0.004028548 0.002436865 0.018438006 0.016394059 -0.006819659 0.001666932 0.005730664 -0.001727283 -0.011541698 -0.010021688 0.004897659 -0.040310801 0.015442733 0.000916890 -0.010369610 -0.047549608 0.011500062 -0.011307062 -0.005419616 0.004397267 -0.011287582 -0.006774175 -0.001094917 -0.000333498 0.009247489 -0.001799246 0.008262559 0.003908669 0.002671021 -0.009632704 -0.000674874 0.012349025 0.007391103 0.000282838 0.001696220 -0.005938373 0.015641364 -0.003250197 0.011491018 -0.010801185 0.005672840 -0.000613745 0.003485516 -0.001926394 -0.011467103 0.001851405 -0.011663071 0.003661277 0.002850864 -0.001563371 -0.004765266 -0.005676741 0.001999928 0.005125081 0.003459791 -0.001682956 -0.008377525 0.001316939 0.000051609 0.047549608 0.012360898 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1058.55333386463 -1058.55336503547 -0.000031170842 -1058.55336392892 0.000001106555 -1058.55336535848 -0.000001429566 -1058.55336545019 -0.000000091713 -1058.55336547896 -0.000000028763 -1058.55336547979 -0.000000000833 -1058.55336547989 -0.000000000105 -1058.55336547993 -0.000000000031 -1058.55336548 9 1.053964009209e+03 -5.762473442644e+03 2.008359569125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811788 -18.800614 -18.776810 -18.768453 -18.765203 -18.722321 -14.112711 -14.062444 -14.044345 -14.001156 -10.040065 -10.025100 -10.004733 -9.995739 -9.989418 -9.978769 -9.971174 -9.966760 -9.964283 -9.941622 -1.013887 -0.989903 -0.975561 -0.968921 -0.945565 -0.935701 -0.933690 -0.857707 -0.814598 -0.805534 -0.756190 -0.737058 -0.712040 -0.655619 -0.627597 -0.599296 -0.577550 -0.563881 -0.543402 -0.536198 -0.524570 -0.512002 -0.503974 -0.485813 -0.480489 -0.469285 -0.462143 -0.454281 -0.441138 -0.425182 -0.422638 -0.403509 -0.400935 -0.390954 -0.382570 -0.381893 -0.379429 -0.366925 -0.355477 -0.345246 -0.338373 -0.322717 -0.305836 -0.295254 -0.290382 -0.270823 -0.265275 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0.975301 0.982999 0.998289 1.004447 1.011589 1.024582 1.033215 1.055602 1.058542 1.062550 1.076050 1.097876 1.107751 1.129856 1.142499 1.155949 1.172668 1.199789 1.235069 1.244222 1.301044 1.345560 1.377640 1.406371 1.505329 1.536777 1.630423 1.657630 1.676592 1.699553 1.740113 1.793967 22.277046 22.384194 22.484169 22.512536 22.530637 22.547336 22.589659 22.596720 22.615850 22.704091 31.411354 31.435247 31.489288 31.545073 41.465688 41.480619 41.519365 41.528246 41.533522 41.569033 29.118208 29.117117 29.117731 29.118784 29.117491 29.118012 22.044481 22.046315 22.045431 22.044859 15.957830 15.958836 15.957973 15.958631 15.958055 15.957806 15.952667 15.953904 15.958682 15.953055 1.972259 2.297638 2.486726 2.471358 2.595779 2.587616 2.478045 2.125901 2.114841 2.018906 1.833284 1.824824 1.809013 1.703625 1.736815 1.740636 1.685438 1.723809 1.619968 1.546513 1.531188 1.569885 1.485582 1.471037 1.479659 1.659262 1.418610 1.484224 1.811772 1.607742 1.479182 1.431596 1.570712 1.502947 1.674169 2.130444 1.695469 1.533699 1.504882 2.082295 2.339697 2.272725 2.084519 1.963578 2.193682 1.966403 2.099353 1.976493 1.971501 1.823635 2.413133 2.225564 2.275239 2.034751 2.388508 2.084843 1.865863 1.838291 2.197144 1.950545 1.544353 1.758859 1.792304 1.697515 2.021921 1.723757 1.877138 1.728992 1.658108 1.566708 1.896681 1.420049 1.751182 1.537594 1.966491 1.920140 1.447736 1.973039 1.804391 1.663680 2.203103 1.956573 1.735081 1.855115 2.041699 1.741771 2.005724 1.531597 1.969006 1.619238 1.867581 2.190580 1.425047 1.574630 1.646806 2.069955 1.701644 1.500778 1.779756 2.002669 2.359494 2.089729 1.708862 2.150310 1.971038 2.158683 2.064739 1.904626 1.932057 1.809521 1.917971 2.550920 2.255562 2.462896 2.309697 1.949964 2.050110 2.349330 2.057434 2.379062 2.562383 2.516466 1.994417 2.036992 3.282388 2.291584 2.275626 2.441588 2.283503 2.281715 2.593746 2.304407 2.268679 2.335919 2.495228 2.399614 2.612367 2.580065 2.607290 2.634923 2.649115 2.849824 2.629365 2.877394 2.681968 2.831218 2.727850 2.908741 2.804709 2.839515 2.830742 2.830909 2.949797 2.866888 2.923666 3.062782 2.855916 2.840201 2.669754 2.886767 2.983393 2.964272 2.809403 2.877945 2.976522 2.810805 2.856656 2.921520 2.681766 2.793655 2.903339 2.914839 2.927522 3.021147 2.840657 2.950713 2.997655 3.505764 3.375011 3.393242 3.737988 4.230830 4.685808 4.941363 5.104666 5.136246 5.011664 5.230813 57.418556 57.414922 57.408663 57.402659 57.401685 57.397605 57.392895 57.393901 57.374604 57.390201 80.081769 80.072015 80.073367 80.059841 105.850748 105.850333 105.845954 105.843789 105.843903 105.844675 1.053964009209D+03 PT9582.300S Wed Jul 5 01:59:12 2017 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 O O O O O O 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 -0.260606 -0.397316 -0.382529 -0.418980 -0.193453 -0.196669 -0.090165 -0.045490 -0.649504 -0.640241 -0.161897 -0.173257 -0.122952 -0.103450 -0.343604 -0.289258 0.144018 -0.040617 0.155500 0.165838 0.263748 0.242154 0.265104 0.280220 0.206288 0.200450 0.344550 0.343666 0.254360 0.361448 0.294572 0.337482 0.319764 0.330826 0.00000 -18.72232 -14.11271 -14.06244 -14.04434 -14.00116 -10.04007 -10.02510 -10.00473 -9.99574 -9.98942 -9.97877 -9.97117 -9.96676 -9.96428 -9.94162 -1.01389 -0.98990 -0.97556 -0.96892 -0.94556 -0.93570 -0.93369 -0.85771 -0.81460 -0.80553 -0.75619 -0.73706 -0.71204 -0.65562 -0.62760 -0.59930 -0.57755 -0.56388 -0.54340 -0.53620 -0.52457 -0.51200 -0.50397 -0.48581 -0.48049 -0.46928 -0.46214 -0.45428 -0.44114 -0.42518 -0.42264 -0.40351 -0.40093 -0.39095 -0.38257 -0.38189 -0.37943 -0.36693 -0.35548 -0.34525 -0.33837 -0.32272 -0.30584 -0.29525 -0.29038 -0.27082 -0.26527 -0.25809 -0.25463 -0.24662 -0.24192 -0.24056 -0.22733 -0.21527 -0.19709 -0.09815 -0.06534 -0.02411 -0.00124 0.02688 0.03339 0.04289 0.05342 0.06469 0.07297 0.07737 0.07891 0.08909 0.09182 0.09857 0.10067 0.11328 0.11875 0.12595 0.12738 0.13790 0.14176 0.14912 0.16029 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42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13242 0.85931 0.94808 0.91657 1.13450 1.14781 1.11909 0.30355 0.33212 0.36696 1.13232 0.85947 0.94344 0.91891 1.04230 1.10347 1.30049 0.26734 0.39669 0.48115 1.13229 0.85954 0.93767 0.91387 1.05783 1.15064 1.24379 0.30834 0.39413 0.48278 1.13236 0.85948 0.94822 0.90348 1.26118 1.18153 0.99407 0.46423 0.39884 0.28788 1.13252 0.85921 0.97113 0.85957 1.29390 1.03428 1.04889 0.46503 0.26230 0.36587 1.13247 0.85927 0.96461 0.87483 1.02799 1.25332 1.10991 0.21976 0.45574 0.41219 1.15931 0.83088 0.84569 0.67877 1.00978 0.95765 1.07948 0.09975 0.09724 0.32586 1.15993 0.83001 0.88987 0.86616 1.01366 0.88108 0.95693 0.14287 0.11066 0.29611 1.15915 0.83121 0.82774 0.75079 0.97937 1.03775 1.11953 0.21308 0.25734 0.46462 1.15911 0.83130 0.82736 0.72818 1.01024 1.01681 1.11991 0.21935 0.26023 0.43738 1.17443 0.81402 0.74498 0.57297 0.85267 0.78768 0.91617 0.06970 0.02294 0.18036 1.17444 0.81404 0.74402 0.56328 0.77235 0.93903 0.83889 0.04999 0.20587 0.06605 1.17449 0.81399 0.75783 0.56193 0.75312 0.94937 0.82662 0.00299 0.17710 0.06544 1.17448 0.81397 0.75031 0.54278 0.87511 0.80939 0.85800 0.16561 0.03325 0.06743 1.17440 0.81421 0.74505 0.60437 0.96108 0.90748 0.72468 0.20873 0.11907 0.05952 1.17437 0.81413 0.76691 0.49056 0.83638 0.94812 0.81186 0.03261 0.15931 0.17708 1.17432 0.81391 0.75189 0.49297 0.91163 0.87233 0.83641 -0.01861 -0.06238 0.15855 1.17433 0.81389 0.76079 0.44463 0.84026 0.90475 0.84903 0.01245 0.01135 0.19186 1.17453 0.81403 0.78898 0.23408 0.87307 0.84090 0.77476 0.13431 0.05279 0.15163 1.17454 0.81404 0.79360 0.21669 0.85035 0.86906 0.76698 0.03214 0.13386 0.13029 0.51403 0.23272 0.51350 0.25075 0.51002 0.20895 0.51124 0.22764 0.51120 0.27886 0.51435 0.28468 0.46812 0.14965 0.48143 0.15200 0.50323 0.18218 0.48171 0.15975 0.46012 0.15005 0.49033 0.18694 0.48431 0.16875 0.48644 0.17200 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 O O O O O O 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 -0.260415 -0.445601 -0.480867 -0.431262 -0.292694 -0.310079 -0.084428 -0.147283 -0.640568 -0.609850 -0.135905 -0.167957 -0.082877 -0.090352 -0.318589 -0.211336 0.068981 -0.003349 0.160923 0.218450 0.253251 0.235751 0.281025 0.261118 0.209946 0.200978 0.382225 0.366572 0.314588 0.358534 0.389832 0.322733 0.346933 0.341569 0.00000 1.56529650e+00 -1.76304311e+00 1.70738344e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9786 -4.4812 4.3397 7.3989 -119.8808 -121.0602 -124.2925 0.7943 5.2049 -7.8040 1.8637 0.6843 -2.5480 0.7943 5.2049 -7.8040 10.1754 -125.4742 35.9531 13.4341 -74.6584 52.9696 -27.0498 -32.6774 43.0919 -45.2504 -4738.9621 -1492.4167 -1125.8145 -101.1019 29.6352 17.9654 -37.7782 -239.8613 6.0258 -1359.8555 -1193.7033 -473.3805 1.9624 -147.0416 75.6975 0 -1058.5533655 8.535E-9 5.71E-5 1.3856254,0.5087558,-1.8943812,0.590527,3.8697148,-5.8020924 C01 [X(C10H14N4O6)] 1.5652965 -1.7630431 1.7073834 @ 0.000020498 -0.000069940 -0.000073330 0.000072550 0.000136114 0.000012845 -0.000021761 -0.000006763 -0.000003105 0.000002657 -0.000009416 0.000027472 -0.000015309 0.000085518 -0.000044040 -0.000113738 0.000008352 -0.000012494 0.000108420 -0.000151077 0.000060688 -0.000053120 0.000111893 -0.000080917 -0.000046765 0.000022101 -0.000028000 0.000012907 0.000017369 -0.000012475 -0.000094865 -0.000190459 -0.000066401 0.000022806 0.000088377 0.000010574 -0.000052434 0.000103610 0.000113230 -0.000009777 -0.000004447 0.000018951 0.000017861 0.000030305 -0.000037338 -0.000104670 0.000038890 -0.000005338 -0.000001480 0.000080135 -0.000086910 -0.000008031 -0.000085920 0.000080062 0.000052627 -0.000200989 0.000099244 0.000139215 0.000046351 0.000016777 0.000020365 0.000023134 -0.000004292 -0.000020518 -0.000013367 0.000002336 0.000019089 -0.000001027 -0.000014654 0.000011355 -0.000002884 -0.000004781 -0.000007550 -0.000011528 0.000004943 -0.000005364 -0.000007948 0.000005892 -0.000007048 -0.000023474 0.000002239 0.000017015 -0.000013847 -0.000003935 0.000033704 0.000006774 0.000005620 -0.000005333 -0.000004374 -0.000003272 0.000015973 -0.000012621 0.000003674 0.000025160 0.000020535 0.000005385 -0.000009226 -0.000003950 0.000005256 -0.000015213 -0.000005429 0.000006095 272.13019999999983 AuxInfo=1/0/N:16,15,17,14,18,12,11,19,20,13,9,10,8,7,4,3,2,5,6,1/CRV:1.3,3.3,5.3,8.3,9.3,13.2,18.1,19.1/rA:34OOOOO1O1NN2NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;;;s2;s3s11;s1s7s11;s1s12;s4s14;s7;s16;s8s17;s5s9s17;s6s10s18;s11;s12;s13;s14;s15;s15;s2;s3;s16;s4;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000129876 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H14N4O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.13019999999983 0 1 AuxInfo=1/0/N:16,15,17,14,18,12,11,19,20,13,9,10,8,7,4,3,2,5,6,1/CRV:1.3,3.3,5.3,8.3,9.3,13.2,18.1,19.1/rA:34OOOOO1O1NN2NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;;;s2;s3s11;s1s7s11;s1s12;s4s14;s7;s16;s8s17;s5s9s17;s6s10s18;s11;s12;s13;s14;s15;s15;s2;s3;s16;s4;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8311.inp" -scrdir="/scratch/" chk=000129876-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 000129876 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 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| 0.000210 0.000065 0.057497 0.016765 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.621761e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1641.5964695032 228 536 228 75 75 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 34 34 34 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 0 272.13019999999983 AuxInfo=1/0/N:16,15,17,14,18,12,11,19,20,13,9,10,8,7,4,3,2,5,6,1/CRV:1.3,3.3,5.3,8.3,9.3,13.2,18.1,19.1/rA:34OOOOO1O1NN2NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;;;s2;s3s11;s1s7s11;s1s12;s4s14;s7;s16;s8s17;s5s9s17;s6s10s18;s11;s12;s13;s14;s15;s15;s2;s3;s16;s4;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.072689 0.000000 3.610785 2.599859 0.000000 2.874098 5.540607 4.776209 0.000000 6.036835 7.425047 8.791125 7.652557 0.000000 6.566331 7.897763 7.936423 7.227791 4.680673 0.000000 2.424289 3.670155 4.618922 4.616883 4.177357 4.624564 0.000000 3.157968 4.332824 4.583569 4.675513 4.677316 3.642571 1.386606 0.000000 6.780696 8.245599 9.044336 7.905487 2.334849 2.741947 4.693494 4.480856 0.000000 5.583014 6.610224 6.070600 6.100969 6.042636 2.317437 4.081245 2.717504 4.695442 0.000000 2.410283 1.453652 2.414037 4.797542 6.555412 6.508646 2.513995 2.931192 7.077519 5.171808 0.000000 2.444311 2.477091 1.466683 3.874643 7.423923 6.643921 3.250811 3.199680 7.646822 4.944955 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1.504934 2.731422 0.000000 5.462209 6.710831 6.659561 6.241691 4.742888 1.277087 3.600578 2.459672 3.327038 1.373581 5.296895 5.375273 4.914502 5.726837 5.407196 3.724869 2.671690 1.494201 3.500066 0.000000 3.340284 2.118152 2.950645 5.635298 6.418066 6.050669 2.617273 2.755588 6.745118 4.715456 1.105312 2.222099 2.211862 3.395028 4.454930 3.778459 4.478115 3.927061 5.878524 4.868049 0.000000 3.064425 3.383773 2.130608 4.063142 7.321659 5.870108 3.275196 2.752061 7.206958 3.984049 2.194746 1.105961 2.955136 2.205946 2.634285 4.629885 5.050936 4.047024 6.551761 4.595965 2.404136 0.000000 2.084339 2.455494 4.338818 4.939610 5.221174 6.692695 2.089383 3.351790 6.396150 6.055139 2.191121 3.353244 1.101356 3.261399 4.420809 2.671598 4.005376 4.260391 5.165392 5.679252 2.783745 3.990846 0.000000 2.096275 3.256441 2.580791 2.716890 8.115312 8.029626 4.264334 4.615713 8.681866 6.565824 3.046718 2.203255 3.128767 1.105878 2.187733 5.411879 6.341014 5.879130 7.724311 6.832335 4.079540 3.054444 3.717904 0.000000 2.707948 4.925277 4.004836 2.134631 6.760070 5.440344 3.388685 2.920030 6.587240 4.027519 3.751439 2.797476 3.421406 2.169324 1.111045 4.403192 4.663310 3.818639 6.001369 4.343457 4.257642 2.459282 4.438823 3.097542 0.000000 3.420102 5.141417 3.503505 2.049683 8.474963 7.110995 4.829236 4.479334 8.389315 5.414466 4.304230 2.904546 4.387138 2.182199 1.105621 5.977911 6.400544 5.535475 7.772617 5.984631 4.975552 2.823008 5.338546 2.540281 1.805985 0.000000 3.579771 0.996617 1.976752 5.669860 8.341542 8.454408 4.434781 4.901128 9.034229 6.946207 1.988017 2.427422 3.181716 3.244297 4.700613 5.598780 6.624383 6.212776 8.013693 7.224155 2.592833 3.363692 3.385818 3.154219 5.107850 4.994866 0.000000 4.112697 3.552502 0.987290 4.658117 9.463395 8.293429 5.293042 5.111460 9.586246 6.302709 3.303184 2.042754 4.387995 2.782935 3.477184 6.659355 7.327971 6.450179 8.829192 7.023394 3.826059 2.438739 5.157923 2.713446 4.011926 3.109642 2.884922 0.000000 3.664563 4.913430 6.502605 5.865437 2.665573 5.380007 2.179368 3.324876 4.212387 5.689492 4.225864 5.225447 2.892019 5.012265 5.580818 1.086920 2.245841 3.317473 2.861845 4.770154 4.353589 5.421655 2.584068 5.734800 5.165457 6.635023 5.850610 7.238973 0.000000 2.436725 5.379923 5.097431 0.992389 6.895020 7.013361 4.144500 4.433216 7.357613 6.153203 4.662484 4.049336 3.788783 2.597602 1.997666 4.787585 5.426165 5.191863 6.524912 6.078214 5.515142 4.324927 4.378066 2.910334 2.430084 2.871169 5.671227 5.158564 5.099154 0.000000 6.803161 8.248577 8.769352 7.737382 3.261081 1.748885 4.718231 4.200673 1.038773 3.872237 6.978894 7.393593 6.190201 7.505726 7.248056 4.020053 2.623090 2.825747 2.101383 2.549231 6.586976 6.820147 6.613575 8.567574 6.235474 8.018076 8.959377 9.244453 4.711345 7.306865 0.000000 7.672989 9.147743 10.039408 8.768758 2.554739 3.540145 5.622462 5.488881 1.019739 5.637771 8.026631 8.640009 7.038014 8.619745 8.469470 4.557454 3.377973 4.185943 2.051132 4.283979 7.694518 8.221577 7.213307 9.615106 7.543725 9.349126 9.965258 10.592473 4.876177 8.179754 1.798594 0.000000 4.913963 5.779392 5.070182 5.507657 6.354652 3.226214 3.674004 2.298085 5.331698 1.019773 4.351315 3.997908 4.502115 4.647691 4.335687 4.479073 3.993408 2.554509 5.225194 2.078866 3.943069 2.997880 5.488570 5.706660 3.378567 4.621807 6.037152 5.290393 5.554240 5.633609 4.621739 6.319695 0.000000 6.534944 7.519888 6.787581 6.811579 6.806560 2.547850 5.099668 3.734675 5.206512 1.018551 6.093198 5.763010 6.136907 6.327455 5.794790 5.582562 4.697387 3.357832 5.554298 2.068124 5.600024 4.737429 7.067378 7.390066 4.756070 6.006416 7.792623 6.928466 6.663382 6.943157 4.272422 6.070461 1.775977 0.000000 C10H14N4O6 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 0 272.13019999999983 AuxInfo=1/0/N:16,15,17,14,18,12,11,19,20,13,9,10,8,7,4,3,2,5,6,1/CRV:1.3,3.3,5.3,8.3,9.3,13.2,18.1,19.1/rA:34OOOOO1O1NN2NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;;;s2;s3s11;s1s7s11;s1s12;s4s14;s7;s16;s8s17;s5s9s17;s6s10s18;s11;s12;s13;s14;s15;s15;s2;s3;s16;s4;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5205229 0.1934500 0.1798914 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= 11026 NPrTT= 57078 LenC2= 9685 LenP2D= 31277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.41D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 222 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1058.14429068549 -1057.31481400783 0.829476677664 -1058.05433633178 -0.739522323952 -1056.32485557782 1.729480753958 -1058.50483594317 -2.179980365352 -1058.48902675995 0.015809183222 -1058.53732733242 -0.048300572469 -1058.55235912380 -0.015031791383 -1058.55313846748 -0.000779343673 -1058.55322725225 -0.000088784778 -1058.55324221710 -0.000014964847 -1058.55332453801 -0.000082320912 -1058.55332437227 0.000000165745 -1058.55332488984 -0.000000517573 -1058.55332499879 -0.000000108952 -1058.55332506628 -0.000000067489 -1058.55332506808 -0.000000001795 -1058.55332506842 -0.000000000343 -1058.55332506844 -0.000000000025 -1058.55332506848 -0.000000000035 -1058.55332507 20 1.053964121676e+03 -5.762473342068e+03 2.008359425820e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789193. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 3.09D+02 7.12D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.83D+02 2.50D+00. 102 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 5.02D-01 6.37D-02. 102 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 4.28D-04 2.52D-03. 84 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 8.95D-08 2.50D-05. 10 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 5.43D-12 2.32D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 1.12D-15 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 504 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.371 2.973 159.721 -8.142 -8.638 103.399 341.800 -4.222 319.530 -20.544 -30.702 163.588 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2732.600S Wed Jul 5 02:11:10 2017 -18.81178 -18.80064 -18.77680 -18.76845 -18.76520 -18.72232 -14.11270 -14.06245 -14.04434 -14.00116 -10.04006 -10.02510 -10.00474 -9.99573 -9.98941 -9.97877 -9.97119 -9.96675 -9.96428 -9.94163 -1.01389 -0.98990 -0.97556 -0.96892 -0.94556 -0.93570 -0.93369 -0.85771 -0.81460 -0.80554 -0.75619 -0.73706 -0.71204 -0.65562 -0.62760 -0.59930 -0.57755 -0.56388 -0.54340 -0.53620 -0.52457 -0.51200 -0.50397 -0.48581 -0.48049 -0.46929 -0.46214 -0.45428 -0.44114 -0.42518 -0.42264 -0.40351 -0.40093 -0.39095 -0.38257 -0.38189 -0.37943 -0.36693 -0.35548 -0.34525 -0.33837 -0.32272 -0.30583 -0.29525 -0.29038 -0.27082 -0.26527 -0.25809 -0.25463 -0.24662 -0.24192 -0.24056 -0.22733 -0.21527 -0.19709 -0.09815 -0.06535 -0.02411 -0.00124 0.02689 0.03339 0.04290 0.05342 0.06470 0.07297 0.07737 0.07891 0.08909 0.09181 0.09857 0.10067 0.11327 0.11875 0.12596 0.12738 0.13790 0.14176 0.14913 0.16026 0.16443 0.16568 0.17198 0.18371 0.20088 0.20516 0.21468 0.22679 0.24016 0.24142 0.24614 0.25428 0.26855 0.27119 0.27732 0.28138 0.29996 0.30459 0.30726 0.32447 0.33010 0.33905 0.34387 0.34621 0.35431 0.35637 0.35937 0.37284 0.37919 0.38817 0.39671 0.40073 0.40769 0.41308 0.43155 0.43949 0.44168 0.45215 0.45920 0.47744 0.48024 0.49698 0.50265 0.51552 0.52235 0.54189 0.55000 0.56928 0.60293 0.61080 0.62123 0.62533 0.63334 0.64425 0.64617 0.67387 0.70850 0.72097 0.73003 0.74053 0.76548 0.77052 0.79175 0.79286 0.79859 0.81367 0.81706 0.84572 0.85584 0.87270 0.88150 0.88841 0.90164 0.90845 0.92190 0.94277 0.95733 0.97524 0.98302 0.99829 1.00445 1.01156 1.02457 1.03320 1.05559 1.05852 1.06254 1.07603 1.09786 1.10772 1.12988 1.14249 1.15591 1.17265 1.19977 1.23505 1.24423 1.30102 1.34557 1.37766 1.40638 1.50532 1.53672 1.63042 1.65764 1.67655 1.69952 1.74012 1.79397 22.27704 22.38420 22.48417 22.51254 22.53064 22.54734 22.58966 22.59672 22.61585 22.70408 31.41136 31.43525 31.48928 31.54507 41.46569 41.48062 41.51936 41.52824 41.53352 41.56903 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 O O O O O O 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 -0.260307 -0.445637 -0.480933 -0.431275 -0.292702 -0.310125 -0.084451 -0.147209 -0.640528 -0.609827 -0.135901 -0.167753 -0.082828 -0.090577 -0.318559 -0.211369 0.069071 -0.003621 0.160970 0.218553 0.253262 0.235770 0.280954 0.261159 0.209954 0.200977 0.382209 0.366570 0.314582 0.358532 0.389832 0.322725 0.346917 0.341562 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O O N N N N C C C C C C C C C C -0.260307 -0.063428 -0.114363 -0.072743 -0.292702 -0.310125 -0.084451 -0.147209 0.072029 0.078652 0.117361 0.068017 0.198127 0.170582 0.092373 0.103213 0.069071 -0.003621 0.160970 0.218553 0.00000 1.71600121e+00 2.07851476e+00 -1.09954673e+00 2.01371355e+02 2.97346690e+00 1.59720954e+02 -8.14244420e+00 -8.63817044e+00 1.03399416e+02 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