Gaussian 09 GINC-KIMIK2023 CBGUSER 000249140 EM64L-G09RevD.01 4-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 200.15519999999992 0 1 AuxInfo=1/0/N:14,12,10,8,6,5,7,9,11,13,15,16,3,4,1,2/E:(13,14)/CRV:11.3,12.3,15.2,16.2/rA:42N2N2NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1689.inp" -scrdir="/scratch/" chk=000249140.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 000249140 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 2 15 16 16 39 40 16 41 42 6 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 13 29 30 14 31 32 15 33 34 35 36 37 38 1.3847 1.3031 1.3294 1.4219 1.0129 1.0191 1.4293 1.0151 1.0201 1.5346 1.5347 1.1074 1.1071 1.5347 1.1071 1.107 1.5341 1.1069 1.1071 1.5345 1.107 1.1071 1.5344 1.1072 1.1083 1.5352 1.1069 1.1069 1.5344 1.1078 1.1075 1.5272 1.1076 1.1076 1.5053 1.1114 1.1111 1.0959 1.0956 1.0959 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 1 16 16 39 16 16 41 6 6 6 7 7 17 5 5 5 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 14 14 31 11 11 11 15 15 33 12 12 12 35 35 36 1 1 13 2 2 3 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 15 16 39 40 40 41 42 42 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 35 36 37 36 37 37 13 38 38 3 4 4 115.3127 116.8112 116.6415 114.4618 111.6895 114.8642 113.67 110.7294 111.4588 109.8861 109.8947 109.835 109.8812 105.7262 111.4289 109.87 109.8886 109.8453 109.8601 105.7939 111.3464 109.8515 109.806 109.952 109.9071 105.8303 111.4485 109.8606 109.8446 109.8843 109.8792 105.7674 111.4947 110.0636 110.0535 109.8667 109.7777 105.4083 111.4932 109.9518 109.9602 109.78 109.786 105.7075 111.9685 109.8176 109.9682 109.0581 110.1171 105.7162 111.7265 109.8542 109.848 109.7116 109.7087 105.8209 111.8567 110.0287 109.9388 111.0296 108.4574 105.3096 111.5972 111.1865 111.6026 107.4267 107.3682 107.432 117.9846 126.2348 115.7794 128.5027 117.074 114.3782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 15 2 2 1 1 39 39 40 40 41 41 42 42 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 33 33 34 34 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 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 2 15 15 16 16 16 16 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 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 13 38 3 4 2 4 2 4 2 3 2 3 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 35 36 37 35 36 37 35 36 37 1 38 1 38 1 38 172.8183 179.6673 -0.7539 -14.435 168.1635 150.2066 -32.3337 17.1696 -165.3706 134.5741 -43.1934 5.5912 -172.1764 179.9632 57.9833 -58.0254 57.9652 -64.0147 179.9766 -57.9744 -179.9543 64.037 179.9759 57.9291 -58.0652 -57.9966 179.9566 63.9623 57.9057 -64.1411 179.8645 179.9855 57.9496 -57.9962 -58.0204 179.9437 63.998 57.9576 -64.0783 179.976 179.8472 -57.9675 57.782 -58.1641 64.0211 179.7706 57.947 -179.8678 -64.1183 179.9911 57.9943 -57.9987 -57.9867 -179.9835 64.0235 57.9927 -64.0041 -179.9971 179.6806 58.3734 -57.557 57.3819 -63.9253 -179.8557 -58.0952 -179.4023 64.6673 179.999 57.9994 -58.0095 -57.9051 -179.9047 64.0865 57.8883 -64.1113 179.8798 67.0351 -56.8656 -172.4087 -171.2208 64.8786 -50.6646 -55.6428 -179.5435 64.9134 60.0717 179.9981 -60.0649 -177.8468 -57.9203 62.0166 -61.9999 57.9265 177.8635 -138.1017 42.2756 -14.7648 165.6125 100.4831 -79.1396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 252 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 42 42 42 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= 54370 LenC2= 8427 LenP2D= 26099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.32D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00300 0.00306 0.00307 0.00308 0.00308 0.00310 0.00315 0.00316 0.00406 0.00672 0.01322 0.01450 0.01725 0.01825 0.02191 0.02611 0.03401 0.03402 0.03408 0.03410 0.03418 0.03419 0.03432 0.03474 0.03943 0.04207 0.04767 0.04768 0.04769 0.04771 0.04773 0.04777 0.04803 0.04848 0.05263 0.05428 0.05478 0.05561 0.08399 0.08412 0.08423 0.08433 0.08434 0.08448 0.08452 0.08453 0.09393 0.12259 0.12259 0.12275 0.12283 0.12283 0.12289 0.12294 0.12297 0.12883 0.14222 0.15532 0.16000 0.16000 0.16009 0.16022 0.16145 0.16237 0.21816 0.21896 0.21904 0.21905 0.21909 0.21911 0.21911 0.22100 0.22221 0.23103 0.23431 0.24902 0.25511 0.27503 0.28951 0.28990 0.28995 0.29000 0.29014 0.29044 0.29079 0.29629 0.30851 0.32315 0.32477 0.32775 0.32807 0.32854 0.32855 0.32859 0.32885 0.32902 0.32904 0.32908 0.32909 0.32912 0.32914 0.32921 0.32926 0.32931 0.32937 0.33180 0.33902 0.34141 0.34193 0.34849 0.40250 0.41936 0.44459 0.44719 0.45226 0.46785 0.48848 0.66842 0.70787 RFO step: Lambda=-1.25652062D-07. 1 2 0.00079768 0.00000079 0.00000084 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.70830 2.47569 2.53567 2.61396 1.92018 1.93577 2.62550 1.92182 1.92405 2.92011 2.92041 2.09789 2.09827 2.92055 2.09828 2.09841 2.91937 2.09888 2.09855 2.92021 2.09842 2.09830 2.91922 2.09798 2.09513 2.92141 2.09836 2.09840 2.93784 2.09577 2.09793 2.91786 2.09645 2.09635 2.85036 2.09085 2.09922 2.09115 2.08963 2.09121 2.09136 1.99297 1.92048 2.12945 1.97254 2.10760 2.10569 2.01939 2.07269 1.97963 1.90775 1.90725 1.90539 1.90628 1.85329 1.97813 1.90697 1.90781 1.90665 1.90653 1.85362 1.97679 1.90661 1.90615 1.90994 1.90678 1.85351 1.98009 1.90623 1.90597 1.90675 1.90707 1.85347 1.97356 1.91018 1.91209 1.90427 1.90826 1.85148 1.97813 1.90836 1.90871 1.90555 1.90541 1.85354 1.97926 1.90937 1.90884 1.89846 1.90702 1.85689 1.97303 1.90445 1.90434 1.91206 1.91215 1.85402 1.96884 1.92417 1.89365 1.90096 1.90143 1.87220 1.93674 1.94746 1.93698 1.88116 1.87739 1.88128 2.11855 2.10421 2.06042 2.16899 2.05720 2.05698 3.11067 -3.13861 0.00655 -0.09456 3.05079 2.79691 -0.34844 0.05597 -3.08938 2.69528 -0.44280 -0.00873 3.13637 -3.14093 1.01169 -1.00990 1.01171 -1.11886 -3.14044 -1.00960 -3.14017 1.12143 -3.13647 1.01309 -1.00723 -1.00461 -3.13823 1.12463 1.01485 -1.11878 -3.13910 -3.14022 1.01147 -1.00849 -1.00947 -3.14096 1.12226 1.01123 -1.12027 -3.14023 -3.13802 -1.01130 1.01192 -1.00625 1.12047 -3.13950 1.01628 -3.14018 -1.11696 -3.13976 1.01326 -1.00951 -1.00854 -3.13872 1.12171 1.01232 -1.11786 -3.14062 -3.14090 1.01973 -1.00770 1.01225 -1.11031 -3.13774 -1.00551 -3.12808 1.12768 -3.14024 1.01073 -1.00800 -1.00851 -3.14072 1.12374 1.01085 -1.12136 -3.14009 1.15228 -0.97706 -3.02254 -3.00224 1.15160 -0.89388 -0.98192 -3.11126 1.12644 1.04309 3.14130 -1.04337 -3.11215 -1.01394 1.08457 -1.08477 1.01343 3.11195 -2.16152 0.97658 -0.01916 3.11895 2.01775 -1.12733 0.00012 0.00002 0.00017 0.00002 0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00010 -0.00001 -0.00003 0.00003 -0.00001 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 0.00000 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00006 -0.00005 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00004 0.00000 -0.00002 0.00001 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0.00008 0.00010 0.00009 0.00006 0.00009 0.00008 0.00008 0.00011 0.00010 0.00005 0.00005 0.00005 0.00006 0.00006 0.00006 0.00003 0.00003 0.00004 0.00010 0.00013 0.00015 0.00010 0.00013 0.00015 0.00008 0.00010 0.00013 0.00001 0.00002 0.00003 0.00001 0.00002 0.00003 0.00000 0.00001 0.00002 0.00098 0.00111 0.00093 0.00106 0.00099 0.00112 0.00014 0.00003 0.00021 0.00003 0.00003 0.00010 0.00000 0.00004 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00005 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00010 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00007 0.00026 -0.00025 -0.00031 0.00014 -0.00037 -0.00012 -0.00016 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00004 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00011 0.00012 0.00019 -0.00007 -0.00012 -0.00040 -0.00024 -0.00019 -0.00096 0.00021 -0.00046 -0.00163 0.00059 -0.00058 -0.00285 -0.00176 -0.00124 -0.00015 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00009 0.00007 0.00009 0.00009 0.00007 0.00009 0.00007 0.00006 0.00007 0.00005 0.00004 0.00005 0.00005 0.00004 0.00005 0.00004 0.00002 0.00004 0.00007 0.00006 0.00008 0.00008 0.00008 0.00009 0.00007 0.00007 0.00008 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 0.00013 0.00013 0.00010 0.00013 0.00012 0.00009 0.00013 0.00012 0.00010 0.00004 0.00004 0.00003 0.00004 0.00005 0.00003 0.00003 0.00004 0.00002 -0.00002 -0.00005 -0.00002 -0.00002 -0.00005 -0.00002 -0.00002 -0.00005 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00015 -0.00019 -0.00011 -0.00016 -0.00012 -0.00016 2.70844 2.47571 2.53588 2.61398 1.92021 1.93586 2.62550 1.92187 1.92407 2.92012 2.92042 2.09788 2.09827 2.92056 2.09827 2.09840 2.91938 2.09887 2.09854 2.92022 2.09841 2.09829 2.91923 2.09798 2.09512 2.92142 2.09835 2.09839 2.93789 2.09575 2.09791 2.91789 2.09644 2.09634 2.85026 2.09084 2.09923 2.09113 2.08961 2.09119 2.09135 1.99290 1.92074 2.12919 1.97224 2.10774 2.10533 2.01927 2.07253 1.97966 1.90774 1.90725 1.90538 1.90627 1.85329 1.97814 1.90697 1.90781 1.90665 1.90653 1.85361 1.97679 1.90661 1.90614 1.90995 1.90679 1.85350 1.98011 1.90623 1.90597 1.90675 1.90707 1.85346 1.97358 1.91018 1.91209 1.90425 1.90825 1.85148 1.97814 1.90836 1.90872 1.90554 1.90540 1.85353 1.97928 1.90937 1.90885 1.89845 1.90699 1.85691 1.97303 1.90445 1.90434 1.91205 1.91214 1.85403 1.96885 1.92419 1.89362 1.90096 1.90145 1.87219 1.93672 1.94746 1.93696 1.88118 1.87739 1.88129 2.11854 2.10410 2.06054 2.16918 2.05714 2.05686 3.11028 -3.13885 0.00636 -0.09552 3.05100 2.79645 -0.35007 0.05656 -3.08996 2.69244 -0.44455 -0.00998 3.13621 -3.14095 1.01167 -1.00991 1.01169 -1.11889 -3.14046 -1.00961 -3.14018 1.12143 -3.13639 1.01316 -1.00715 -1.00452 -3.13816 1.12472 1.01492 -1.11872 -3.13902 -3.14017 1.01151 -1.00844 -1.00942 -3.14093 1.12231 1.01127 -1.12024 -3.14019 -3.13795 -1.01123 1.01200 -1.00617 1.12055 -3.13941 1.01636 -3.14011 -1.11688 -3.13974 1.01327 -1.00949 -1.00852 -3.13869 1.12173 1.01233 -1.11784 -3.14061 -3.14077 1.01985 -1.00760 1.01237 -1.11019 -3.13765 -1.00538 -3.12795 1.12778 -3.14021 1.01078 -1.00797 -1.00847 -3.14067 1.12377 1.01088 -1.12132 -3.14007 1.15226 -0.97711 -3.02256 -3.00226 1.15155 -0.89391 -0.98194 -3.11131 1.12642 1.04309 3.14130 -1.04336 -3.11216 -1.01394 1.08459 -1.08478 1.01344 3.11197 -2.16167 0.97639 -0.01927 3.11879 2.01763 -1.12749 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000018 0.005062 0.000798 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.813875e-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 R40 R41 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 2 15 16 16 39 40 16 41 42 6 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 13 29 30 14 31 32 15 33 34 35 36 37 38 1.4332 1.3101 1.3418 1.3832 1.0161 1.0244 1.3894 1.017 1.0182 1.5453 1.5454 1.1102 1.1104 1.5455 1.1104 1.1104 1.5449 1.1107 1.1105 1.5453 1.1104 1.1104 1.5448 1.1102 1.1087 1.5459 1.1104 1.1104 1.5546 1.109 1.1102 1.5441 1.1094 1.1093 1.5083 1.1064 1.1109 1.1066 1.1058 1.1066 1.1067 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 1 16 16 39 16 16 41 6 6 6 7 7 17 5 5 5 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 14 14 31 11 11 11 15 15 33 12 12 12 35 35 36 1 1 13 2 2 3 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 15 16 39 40 40 41 42 42 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 35 36 37 36 37 37 13 38 38 3 4 4 114.1885 110.0354 122.0083 113.0184 120.7563 120.6474 115.7023 118.7563 113.4247 109.3062 109.2772 109.1706 109.2216 106.1859 113.3388 109.2611 109.3092 109.243 109.236 106.2048 113.2618 109.2406 109.2141 109.4316 109.2507 106.1983 113.4507 109.219 109.2042 109.2485 109.267 106.1958 113.0768 109.4451 109.5548 109.1064 109.3353 106.0818 113.3387 109.3407 109.3613 109.18 109.1718 106.1998 113.4034 109.3989 109.3686 108.7736 109.2643 106.3918 113.046 109.1168 109.1104 109.5527 109.5578 106.2274 112.8062 110.247 108.4984 108.9168 108.944 107.2693 110.9671 111.5812 110.9809 107.7827 107.5664 107.7892 121.384 120.5622 118.0534 124.2741 117.8691 117.8565 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 15 2 2 1 1 39 39 40 40 41 41 42 42 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 33 33 34 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 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 2 15 15 16 16 16 16 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 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 16 13 38 3 4 2 4 2 4 2 3 2 3 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 35 36 37 35 36 37 35 36 37 1 38 1 38 1 178.2284 -179.8292 0.3754 -5.4178 174.7974 160.2511 -19.964 3.2067 -177.0085 154.4284 -25.3705 -0.5005 179.7006 -179.9618 57.9654 -57.8628 57.9668 -64.106 -179.9341 -57.8459 -179.9187 64.2531 -179.7065 58.0456 -57.7103 -57.5597 -179.8076 64.4365 58.1466 -64.1012 -179.8571 -179.9211 57.9532 -57.7823 -57.8381 -179.9639 64.3006 57.9391 -64.1866 -179.9221 -179.7954 -57.943 57.9788 -57.654 64.1984 -179.8798 58.2288 -179.9188 -63.997 -179.8947 58.0554 -57.8404 -57.7853 -179.8352 64.269 58.0014 -64.0485 -179.9442 -179.9601 58.426 -57.737 57.9976 -63.6162 -179.7792 -57.6117 -179.2255 64.6115 -179.9227 57.9107 -57.7541 -57.7832 -179.9499 64.3854 57.9175 -64.2492 -179.9139 66.021 -55.9812 -173.1788 -172.0159 65.9818 -51.2158 -56.26 -178.2623 64.5402 59.7648 179.9832 -59.7808 -178.313 -58.0946 62.1415 -62.153 58.0654 178.3014 -123.8461 55.9542 -1.0975 178.7028 115.6083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 200.15519999999992 AuxInfo=1/0/N:14,12,10,8,6,5,7,9,11,13,15,16,3,4,1,2/E:(13,14)/CRV:11.3,12.3,15.2,16.2/rA:42N2N2NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.384683 0.000000 2.857039 2.478400 0.000000 3.606841 2.353710 2.396328 0.000000 6.106336 6.794133 8.456078 8.546630 0.000000 7.577811 8.231389 9.974293 9.961152 1.534623 0.000000 5.367162 6.205433 7.986447 8.230127 1.534747 2.536489 0.000000 8.504460 9.045835 10.659521 10.533176 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4.247445 5.283788 5.285903 6.687625 5.365367 6.911778 0.000000 6.079695 6.932953 7.510948 8.485841 1.110358 2.180276 2.179695 2.810726 2.810492 4.254152 4.249301 5.282116 5.290304 6.687231 5.776449 7.517545 1.775545 0.000000 7.699621 8.291341 9.554973 9.931362 2.180069 1.110362 2.812988 2.180040 4.252439 2.812344 5.279784 4.255583 6.697070 5.279072 7.040784 9.157184 2.535572 3.095850 0.000000 7.988714 8.825801 9.786550 10.561142 2.180744 1.110430 2.812972 2.180001 4.255793 2.813051 5.280482 4.254923 6.700019 5.279584 7.358672 9.623219 3.096434 2.537001 1.775989 0.000000 5.945625 6.970934 8.048649 8.995828 2.180180 2.813461 1.110679 4.255041 2.182169 5.287719 2.806009 6.694391 4.259394 7.826271 5.145566 7.894831 3.094904 2.534383 3.138408 2.585904 0.000000 5.556553 6.285931 7.771411 8.252979 2.179706 2.810352 1.110505 4.253187 2.179697 5.284114 2.807605 6.692367 4.258820 7.822671 4.684406 7.325299 2.535314 3.095156 2.582643 3.133116 1.776227 0.000000 8.488333 9.164833 9.695924 10.452059 2.810740 2.179784 4.253193 1.110435 5.281360 2.180006 6.686167 2.810165 7.833143 4.250271 8.226150 9.664813 3.135503 2.581842 3.095394 2.534836 4.445771 4.786762 0.000000 8.215402 8.649884 9.460462 9.813695 2.809144 2.179545 4.252426 1.110372 5.277544 2.180200 6.684693 2.812123 7.829505 4.250874 7.941813 9.199297 2.581658 3.131428 2.535427 3.095200 4.787753 4.445454 1.775897 0.000000 3.889806 5.036171 5.659680 6.924431 2.812208 4.256709 2.181991 5.284456 1.110205 6.694936 2.177536 7.828014 2.815814 9.206924 3.513284 5.729219 3.129164 2.584821 4.790270 4.453788 2.540659 3.096987 5.166650 5.458113 0.000000 3.268819 4.040388 5.262741 5.933024 2.813610 4.255156 2.182283 5.284152 1.108694 6.692605 2.179381 7.827255 2.815803 9.204380 2.798076 4.920195 2.581120 3.138148 4.446524 4.791537 3.098455 2.537353 5.463959 5.162773 1.773045 0.000000 10.054446 10.553418 11.644110 11.938750 4.256705 2.815551 5.289181 2.181180 6.693568 1.110406 7.827876 2.179653 9.218229 2.802876 9.518836 11.288729 4.448609 4.790620 2.587151 3.139593 5.471076 5.169792 3.096458 2.535969 7.048879 6.818204 0.000000 10.277867 10.978843 11.836085 12.468708 4.256771 2.814204 5.288086 2.181460 6.695243 1.110425 7.827373 2.179561 9.219835 2.803809 9.756130 11.670933 4.790838 4.450336 3.135922 2.586415 5.172317 5.464051 2.537540 3.096778 6.824655 7.048023 1.775962 0.000000 4.496233 5.711739 6.861569 7.975878 4.251322 5.284433 2.810878 6.690431 2.180456 7.830346 1.109032 9.209197 2.180966 10.388225 3.486918 6.735028 4.783737 4.440592 5.466826 5.168057 2.582160 3.139136 6.811309 7.039925 2.530237 3.094621 7.958004 7.754462 0.000000 3.981856 4.866076 6.550411 7.142401 4.249776 5.277676 2.805446 6.686653 2.180912 7.822961 1.110175 9.204562 2.188206 10.380642 2.773227 6.072733 4.443630 4.784341 5.160188 5.455366 3.125557 2.577547 7.037938 6.810928 3.094621 2.539775 7.747338 7.945669 1.776893 0.000000 10.972952 11.540484 12.035365 12.638250 5.279888 4.251161 6.688597 2.808825 7.821911 2.178081 9.200448 1.109393 10.392814 2.182080 10.735328 11.981354 5.460338 5.160982 4.786164 4.443196 6.813239 7.039955 2.579142 3.133815 7.745782 7.946877 3.093337 2.532641 9.293467 9.459182 0.000000 10.762649 11.135313 11.844999 12.114388 5.278681 4.251308 6.688551 2.807477 7.819324 2.177957 9.199897 1.109339 10.390241 2.182105 10.519027 11.607973 5.161513 5.455582 4.445794 4.785711 7.041853 6.813545 3.128873 2.579858 7.942617 7.742625 2.533560 3.093172 9.463003 9.292493 1.774604 0.000000 2.550388 3.972701 4.554281 6.072129 5.291135 6.704323 4.266701 7.835271 2.819401 9.221577 2.198096 10.398272 1.106429 11.761608 2.140414 4.712026 5.456677 5.175452 7.054125 6.838563 4.470778 4.798512 7.757202 7.946658 2.590721 3.123276 9.481739 9.322274 2.560732 3.107775 10.336284 10.478965 0.000000 3.143143 4.314677 5.517365 6.593706 6.077822 7.332892 4.750881 8.648542 3.526943 9.916141 2.178709 11.225334 1.110857 12.493102 2.144068 5.342652 6.266911 6.234047 7.446642 7.418214 4.878675 4.925091 8.758453 8.781543 3.786314 3.845611 10.003648 9.981654 2.439733 2.535172 11.306624 11.324992 1.785476 0.000000 12.526665 12.961883 13.923655 14.156625 6.725324 5.320367 7.866032 4.284184 9.242280 2.844156 10.424165 2.198066 11.796117 1.106588 12.069733 13.601824 6.846606 7.074720 5.203742 5.501206 7.991938 7.786375 4.814426 4.472908 9.503387 9.331713 2.616602 3.166264 10.525229 10.363922 3.108444 2.548318 12.003552 12.601844 0.000000 13.127695 13.584493 14.264856 14.627248 7.362484 6.101411 8.674985 4.781814 9.942605 3.541133 11.247157 2.205206 12.532673 1.105784 12.813805 14.080640 7.465947 7.464888 6.269051 6.268997 8.795509 8.792731 4.938602 4.939768 10.022423 10.020764 3.819733 3.820501 11.344277 11.338314 2.531009 2.530878 12.596675 13.406706 1.787378 0.000000 12.709151 13.313929 14.087163 14.610376 6.726522 5.320505 7.866324 4.285308 9.244728 2.844505 10.424907 2.198263 11.798645 1.106619 12.260102 13.924000 7.076225 6.848934 5.499403 5.204366 7.790253 7.986718 4.474747 4.815972 9.338722 9.503148 3.165029 2.617969 10.372375 10.514810 2.548413 3.108589 11.878666 12.585487 1.785587 1.787477 0.000000 2.101314 2.485437 4.588404 4.757267 5.802955 7.089452 4.757453 8.243829 3.564094 9.551535 2.892199 10.751448 2.251666 12.058633 1.106700 3.806762 5.532078 6.211402 6.996488 7.544806 5.410963 4.619807 8.536297 8.054630 4.191131 3.106520 9.485179 9.896134 3.873021 2.666168 10.974318 10.604331 3.129479 2.624255 12.042671 12.910428 12.371947 0.000000 3.595073 3.307443 1.016115 2.621415 8.216815 9.725637 8.026864 10.213143 6.632863 11.749213 6.902597 12.425328 5.818704 13.954693 4.904729 2.106145 7.687421 7.954480 10.120161 10.325345 8.740699 8.503438 10.004103 9.790458 6.298118 5.969355 12.079057 12.253000 7.711374 7.458001 12.252590 12.076913 5.395682 6.478188 14.260302 14.491316 14.410500 5.561552 0.000000 2.165097 2.545511 1.024363 3.260399 7.153139 8.695652 6.725146 9.391157 5.238217 10.923170 5.311888 11.769647 4.131391 13.275490 3.413119 2.017626 6.797090 6.912290 9.088149 9.175167 7.331208 7.227938 9.209475 9.121150 4.897236 4.745487 11.239888 11.311403 6.050796 5.941276 11.623094 11.551852 3.652538 4.765222 13.567671 13.914975 13.628970 4.257593 1.773806 0.000000 4.362263 3.235916 2.617428 1.016986 9.284481 10.710706 9.030229 11.225593 7.722122 12.695977 7.857472 13.383523 6.815637 14.862209 5.493493 2.098828 8.569338 9.295330 10.867438 11.449434 9.892877 9.218819 11.235563 10.640249 7.728233 6.849556 12.829481 13.327411 8.828386 8.081296 13.390554 12.893660 6.781494 7.358031 15.002542 15.403465 15.434493 5.681563 2.543822 3.615404 0.000000 3.875480 2.472829 3.273839 1.018163 8.469396 9.812167 8.140708 10.410810 6.951330 11.814856 7.044194 12.583604 6.189185 14.004724 4.722127 2.047917 7.703317 8.678025 9.812544 10.595633 9.067970 8.144446 10.582194 9.796533 7.197374 5.997812 11.816233 12.475159 8.093328 7.056728 12.724249 12.077775 6.423892 6.734593 14.033310 14.600996 14.597010 4.605949 3.620124 4.055998 1.751343 0.000000 0.7796564 0.1036272 0.0941567 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= 196 196 196 196 196 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 54370 LenC2= 8468 LenP2D= 26190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.36D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 198 198 198 198 198 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -690.473392294036 -690.594055696786 -0.120663402751 -690.874590207483 -0.280534510696 -690.865656273282 0.008933934201 -690.903582014454 -0.037925741172 -690.904848685698 -0.001266671244 -690.904863642969 -0.000014957271 -690.904871303665 -0.000007660696 -690.905251888801 -0.000380585136 -690.905251413744 0.000000475057 -690.905252130536 -0.000000716792 -690.905252138253 -0.000000007717 -690.905252155110 -0.000000016857 -690.905252156124 -0.000000001013 -690.905252156133 -0.000000000009 -690.905252156159 -0.000000000026 -690.905252156 16 6.876114592503e+02 -3.619874727336e+03 1.234720450061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 939524096 MDV= 684473756 LenX= 684473756 LenY= 684428371 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.36132199e-01 -3.64320594e-01 -2.30354038e-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 35 36 37 38 39 40 41 42 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004222440 0.003661679 -0.016281445 -0.007437306 -0.022404636 0.017696215 0.018032997 -0.000217698 0.011364710 -0.000580439 0.018278962 -0.004819890 0.001884969 0.005353737 0.003087363 -0.002096927 -0.005754369 -0.002991489 -0.002513371 -0.005425514 -0.002883614 0.002119407 0.005409625 0.002972410 -0.000189114 0.003217823 0.003328289 -0.000738292 -0.005658135 -0.002712455 -0.000137336 0.004342040 -0.002363191 0.001207722 0.000124977 0.000330405 -0.004368805 0.007080754 -0.002753964 0.004695573 -0.003867302 -0.000860182 0.004797135 0.010693505 -0.013771300 -0.008769261 -0.008559002 -0.001080929 -0.000364335 -0.000629496 0.001735477 0.000355774 0.000885381 -0.001865273 -0.000359245 -0.000797185 0.001886491 0.000453859 0.000966793 -0.001869009 0.000488791 0.001143530 -0.001842503 -0.000370002 -0.000707677 0.001903199 0.000374220 0.000828112 -0.001900456 -0.000391182 -0.000840154 0.001818271 0.000225550 0.001155192 -0.001779396 0.000169123 -0.000016872 0.001242714 -0.000342509 -0.000837894 0.002079213 0.000506905 0.001034071 -0.001985692 0.001248884 0.000018590 -0.000791842 -0.000027718 -0.000813361 0.001920418 -0.000607961 0.000829436 -0.001165458 -0.001043367 -0.000176690 0.001083310 -0.001331442 -0.002845985 0.004212149 0.000587572 0.001662743 0.001562403 -0.000355900 0.000996944 0.006799028 0.005095695 -0.004967385 -0.001326259 0.001647474 0.005774025 -0.003450725 -0.003863256 -0.006235661 0.005235281 -0.005040258 -0.010294545 0.000223011 0.001672843 0.010570729 0.003709662 -0.009320804 -0.004639097 -0.005868889 0.008906775 0.001660009 0.000173943 0.022404636 0.005377258 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -690.918594769487 -690.918601236123 -0.000006466636 -690.918600589758 0.000000646365 -690.918601376299 -0.000000786541 -690.918601383817 -0.000000007518 -690.918601387560 -0.000000003743 -690.918601387680 -0.000000000121 -690.918601387669 0.000000000011 -690.918601388 8 6.872927587773e+02 -3.619481976844e+03 1.234812331737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 939524096 MDV= 684473756 LenX= 684473756 LenY= 684428371 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.15991 0.83021 0.90009 0.76597 0.86387 0.89619 1.10406 0.23499 0.07022 0.28101 1.15988 0.83022 0.89356 0.78160 0.94885 0.87749 1.04969 0.26034 0.08941 0.28243 1.15907 0.83140 0.82227 0.71816 1.18430 1.02493 0.94590 0.52507 0.23670 0.17584 1.15908 0.83138 0.82254 0.72353 1.10340 1.05786 0.98946 0.38232 0.32494 0.22934 1.17431 0.81421 0.72360 0.61868 0.86261 0.88186 0.90665 0.06366 0.14242 0.19599 1.17431 0.81421 0.72370 0.61778 0.86350 0.88065 0.90648 0.06511 0.14076 0.19466 1.17431 0.81421 0.72351 0.61927 0.86448 0.88048 0.90629 0.05951 0.14082 0.18927 1.17431 0.81422 0.72394 0.61729 0.86317 0.88133 0.90631 0.05831 0.14367 0.18957 1.17430 0.81422 0.72379 0.61825 0.86168 0.88574 0.90767 0.05586 0.13545 0.19270 1.17432 0.81423 0.72494 0.61142 0.86278 0.88008 0.90605 0.05945 0.13230 0.18786 1.17432 0.81423 0.72414 0.62795 0.84930 0.88656 0.90951 0.06016 0.15749 0.18949 1.17431 0.81428 0.72454 0.60664 0.85672 0.88314 0.90854 0.04973 0.15191 0.18656 1.17428 0.81420 0.72563 0.64068 0.86674 0.89558 0.91022 0.10750 0.14290 0.16794 1.17427 0.81436 0.72500 0.68397 0.87251 0.91380 0.91185 0.14873 0.22620 0.22632 1.17446 0.81417 0.77338 0.46833 0.77979 0.84989 0.93001 0.17135 0.07325 0.19476 1.17449 0.81457 0.79560 0.15311 0.81748 0.85749 0.83901 0.14527 0.06292 0.09982 0.51363 0.29170 0.51385 0.29509 0.51377 0.29478 0.51381 0.29575 0.51378 0.29920 0.51369 0.29646 0.51368 0.29773 0.51363 0.29665 0.51348 0.29859 0.51320 0.26977 0.51354 0.29887 0.51356 0.29928 0.51449 0.28387 0.51355 0.29186 0.51420 0.29139 0.51419 0.29102 0.51060 0.27895 0.50975 0.28487 0.51096 0.27937 0.51145 0.27419 0.51096 0.27958 0.51071 0.26686 0.49472 0.20616 0.47422 0.17377 0.49456 0.20216 0.48806 0.18471 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 41 42 N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.106541 -0.173475 -0.623638 -0.623854 -0.383998 -0.381158 -0.372158 -0.372116 -0.369652 -0.353440 -0.393159 -0.356355 -0.445656 -0.697011 -0.229399 0.240243 0.194670 0.191067 0.191451 0.190440 0.187017 0.189855 0.188593 0.189722 0.187934 0.217028 0.187593 0.187165 0.201636 0.194587 0.194409 0.194789 0.210456 0.205383 0.209675 0.214360 0.209460 0.222431 0.299122 0.352011 0.303280 0.327232 0.00000 -5.07226961e-01 -7.98871040e-01 -4.55265658e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2892 -2.0305 -1.1572 2.6691 -90.4882 -88.5924 -96.3381 18.8685 4.4720 1.3146 1.3180 3.2138 -4.5319 18.8685 4.4720 1.3146 -197.0392 -28.4731 -3.8226 -104.7702 -135.1671 -21.4020 -40.4383 -12.1996 -2.0084 -8.3441 -12611.1500 -1554.3770 -300.2952 933.3575 4.7616 227.6439 10.7676 27.3536 16.2759 -1920.8068 -2111.5863 -288.6701 5.2600 -2.8412 76.6941 0 -690.9186014 6.718E-9 2.696E-5 0.9799257,2.389408,-3.3693337,14.0282551,3.3248354,0.9773463 C01 [X(C12H26N4)] -0.507227 -0.798871 -0.4552657 @ 0.000055243 0.000096283 -0.000066612 -0.000018550 0.000031233 0.000141553 -0.000066666 -0.000042214 -0.000030853 -0.000004470 0.000020542 0.000004306 -0.000000695 -0.000003266 -0.000001868 0.000001279 0.000002724 0.000001814 0.000001562 0.000008152 0.000005937 -0.000000149 -0.000005711 -0.000004850 -0.000004015 -0.000000760 -0.000000452 0.000001526 0.000004733 0.000000727 0.000028984 0.000002298 0.000006645 -0.000005922 -0.000002402 -0.000006517 -0.000020275 -0.000048050 0.000008185 0.000010885 0.000001729 -0.000001128 0.000007089 0.000039005 0.000046210 0.000039030 -0.000150601 -0.000090344 0.000000906 0.000001525 -0.000004567 -0.000000971 0.000001010 0.000004549 0.000001580 -0.000001338 -0.000005933 -0.000001110 -0.000003815 0.000005443 -0.000001035 -0.000003459 0.000008765 0.000002892 -0.000000965 -0.000004305 -0.000001709 0.000000158 0.000002875 0.000000507 0.000001918 -0.000007012 -0.000001969 0.000001435 0.000006579 0.000001388 0.000003167 -0.000001725 0.000002159 -0.000002639 -0.000008393 -0.000000859 -0.000005073 0.000003228 -0.000000224 -0.000000515 0.000006424 -0.000000515 -0.000001188 -0.000002685 0.000000435 -0.000000045 -0.000000144 0.000001488 0.000000232 -0.000007837 -0.000001399 0.000010998 0.000002342 0.000003067 0.000005595 0.000008382 -0.000001353 -0.000005539 -0.000017752 -0.000006026 0.000007023 -0.000002989 -0.000005687 -0.000012561 0.000002502 -0.000010507 0.000006179 -0.000019797 -0.000006397 -0.000011062 0.000008863 0.000017004 0.000047640 0.000008406 -0.000016047 0.000017357 0.000006304 -0.000000473 -0.000009731 -0.000004278 200.15519999999992 AuxInfo=1/0/N:14,12,10,8,6,5,7,9,11,13,15,16,3,4,1,2/E:(13,14)/CRV:11.3,12.3,15.2,16.2/rA:42N2N2NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000249140 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C12H26N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.15519999999992 0 1 AuxInfo=1/0/N:14,12,10,8,6,5,7,9,11,13,15,16,3,4,1,2/E:(13,14)/CRV:11.3,12.3,15.2,16.2/rA:42N2N2NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2385.inp" -scrdir="/scratch/" chk=000249140-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 000249140 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000153 0.000029 0.012554 0.003759 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.653008e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1006.4582713109 212 488 212 63 63 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 42 42 42 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 0 0 200.15519999999992 AuxInfo=1/0/N:14,12,10,8,6,5,7,9,11,13,15,16,3,4,1,2/E:(13,14)/CRV:11.3,12.3,15.2,16.2/rA:42N2N2NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.433169 0.000000 2.622331 2.409219 0.000000 3.574480 2.339591 2.374794 0.000000 6.021231 6.770129 7.692685 8.406466 0.000000 7.509754 8.208884 9.216550 9.817715 1.545254 0.000000 5.287842 6.173877 7.348422 8.112585 1.545414 2.583569 0.000000 8.446317 9.041755 9.836738 10.386772 2.582359 1.545490 3.966413 0.000000 3.804959 4.816767 5.905487 6.833929 2.580827 3.965038 1.544862 5.163179 0.000000 9.907651 10.486998 11.366518 11.843264 3.966507 2.584061 5.167627 1.545306 6.511896 0.000000 3.590537 4.712777 6.035509 6.971585 3.961375 5.161125 2.577557 6.507609 1.544787 7.745183 0.000000 10.943083 11.445238 12.150902 12.585810 5.165137 3.967192 6.513681 2.582781 7.745951 1.545943 9.075189 0.000000 2.459582 3.732493 4.893036 6.010658 5.171400 6.518637 3.971379 7.753756 2.590578 9.086490 1.554638 10.336529 0.000000 12.375066 12.875842 13.662941 14.048780 6.507888 5.161460 7.745027 3.961799 9.073466 2.577400 10.322583 1.544066 11.655092 0.000000 1.310077 2.304105 3.930285 4.634032 5.558855 6.959957 4.560037 8.074862 3.149499 9.456720 2.551444 10.622865 1.508345 11.984472 0.000000 2.274231 1.341817 1.383246 1.389354 7.499916 8.973838 7.091699 9.650393 5.713174 11.139041 5.781075 11.971589 4.733543 13.448093 3.454294 0.000000 5.694732 6.238871 7.207526 7.688919 1.110153 2.180498 2.178880 2.812048 2.805009 4.254379 4.247445 5.283789 5.285902 6.687625 5.365367 6.911778 0.000000 6.079696 6.932953 7.510949 8.485841 1.110358 2.180275 2.179695 2.810726 2.810492 4.254152 4.249301 5.282116 5.290304 6.687231 5.776450 7.517545 1.775545 0.000000 7.699621 8.291340 9.554973 9.931361 2.180068 1.110361 2.812988 2.180040 4.252439 2.812344 5.279784 4.255583 6.697070 5.279072 7.040784 9.157184 2.535571 3.095849 0.000000 7.988714 8.825800 9.786550 10.561141 2.180744 1.110430 2.812971 2.180001 4.255793 2.813051 5.280482 4.254923 6.700019 5.279584 7.358672 9.623219 3.096433 2.537000 1.775989 0.000000 5.945625 6.970934 8.048649 8.995828 2.180180 2.813461 1.110679 4.255042 2.182169 5.287720 2.806009 6.694392 4.259393 7.826272 5.145566 7.894831 3.094904 2.534383 3.138408 2.585904 0.000000 5.556554 6.285931 7.771412 8.252979 2.179706 2.810352 1.110505 4.253188 2.179697 5.284114 2.807606 6.692367 4.258820 7.822671 4.684406 7.325300 2.535314 3.095156 2.582642 3.133115 1.776227 0.000000 8.488333 9.164832 9.695924 10.452058 2.810740 2.179784 4.253193 1.110435 5.281360 2.180006 6.686167 2.810165 7.833143 4.250272 8.226150 9.664813 3.135504 2.581841 3.095394 2.534836 4.445771 4.786762 0.000000 8.215402 8.649883 9.460462 9.813695 2.809144 2.179545 4.252426 1.110373 5.277544 2.180200 6.684693 2.812124 7.829504 4.250875 7.941813 9.199297 2.581658 3.131428 2.535427 3.095200 4.787753 4.445454 1.775897 0.000000 3.889807 5.036170 5.659680 6.924431 2.812207 4.256709 2.181991 5.284457 1.110205 6.694936 2.177535 7.828014 2.815813 9.206924 3.513284 5.729220 3.129164 2.584821 4.790269 4.453788 2.540658 3.096986 5.166650 5.458113 0.000000 3.268819 4.040388 5.262741 5.933023 2.813609 4.255156 2.182283 5.284153 1.108693 6.692605 2.179381 7.827255 2.815802 9.204381 2.798076 4.920195 2.581119 3.138148 4.446523 4.791537 3.098454 2.537353 5.463959 5.162773 1.773044 0.000000 10.054446 10.553417 11.644110 11.938750 4.256706 2.815551 5.289181 2.181180 6.693568 1.110406 7.827877 2.179653 9.218229 2.802876 9.518836 11.288729 4.448609 4.790620 2.587151 3.139593 5.471076 5.169792 3.096459 2.535970 7.048879 6.818204 0.000000 10.277868 10.978842 11.836085 12.468708 4.256771 2.814204 5.288086 2.181460 6.695243 1.110424 7.827373 2.179561 9.219834 2.803809 9.756130 11.670934 4.790838 4.450336 3.135922 2.586416 5.172318 5.464051 2.537540 3.096778 6.824655 7.048023 1.775961 0.000000 4.496233 5.711739 6.861569 7.975878 4.251322 5.284432 2.810878 6.690431 2.180456 7.830345 1.109032 9.209197 2.180966 10.388225 3.486918 6.735028 4.783737 4.440592 5.466826 5.168057 2.582159 3.139135 6.811308 7.039925 2.530236 3.094620 7.958003 7.754462 0.000000 3.981856 4.866075 6.550411 7.142400 4.249776 5.277676 2.805447 6.686654 2.180913 7.822960 1.110175 9.204563 2.188205 10.380642 2.773227 6.072733 4.443629 4.784341 5.160188 5.455366 3.125557 2.577548 7.037938 6.810928 3.094621 2.539775 7.747339 7.945669 1.776894 0.000000 10.972952 11.540484 12.035365 12.638250 5.279889 4.251162 6.688597 2.808825 7.821911 2.178081 9.200449 1.109393 10.392814 2.182080 10.735329 11.981355 5.460339 5.160982 4.786164 4.443196 6.813240 7.039955 2.579142 3.133815 7.745782 7.946878 3.093338 2.532642 9.293467 9.459182 0.000000 10.762649 11.135312 11.844999 12.114387 5.278681 4.251307 6.688551 2.807477 7.819324 2.177957 9.199897 1.109339 10.390240 2.182105 10.519027 11.607973 5.161513 5.455581 4.445794 4.785711 7.041854 6.813545 3.128873 2.579858 7.942616 7.742624 2.533560 3.093172 9.463003 9.292493 1.774604 0.000000 2.550389 3.972701 4.554281 6.072130 5.291134 6.704323 4.266701 7.835271 2.819401 9.221576 2.198095 10.398272 1.106429 11.761608 2.140414 4.712027 5.456677 5.175452 7.054124 6.838563 4.470777 4.798512 7.757202 7.946658 2.590721 3.123276 9.481739 9.322273 2.560732 3.107775 10.336284 10.478964 0.000000 3.143143 4.314676 5.517365 6.593706 6.077822 7.332893 4.750882 8.648543 3.526944 9.916141 2.178709 11.225334 1.110858 12.493103 2.144067 5.342652 6.266911 6.234048 7.446642 7.418214 4.878674 4.925091 8.758453 8.781543 3.786314 3.845611 10.003649 9.981654 2.439733 2.535172 11.306624 11.324992 1.785477 0.000000 12.526666 12.961882 13.923655 14.156625 6.725324 5.320367 7.866032 4.284184 9.242280 2.844156 10.424166 2.198066 11.796117 1.106588 12.069734 13.601824 6.846606 7.074719 5.203743 5.501206 7.991939 7.786375 4.814426 4.472908 9.503387 9.331713 2.616602 3.166264 10.525229 10.363923 3.108444 2.548317 12.003552 12.601845 0.000000 13.127695 13.584492 14.264856 14.627248 7.362484 6.101410 8.674984 4.781813 9.942605 3.541133 11.247157 2.205205 12.532673 1.105784 12.813805 14.080640 7.465947 7.464888 6.269051 6.268997 8.795509 8.792730 4.938602 4.939768 10.022422 10.020764 3.819733 3.820501 11.344276 11.338313 2.531009 2.530878 12.596674 13.406706 1.787377 0.000000 12.709151 13.313929 14.087163 14.610376 6.726522 5.320505 7.866324 4.285308 9.244728 2.844505 10.424907 2.198263 11.798644 1.106619 12.260102 13.924000 7.076225 6.848934 5.499403 5.204366 7.790253 7.986718 4.474748 4.815973 9.338722 9.503148 3.165028 2.617969 10.372375 10.514810 2.548414 3.108590 11.878666 12.585488 1.785587 1.787477 0.000000 2.101314 2.485436 4.588404 4.757266 5.802955 7.089452 4.757454 8.243830 3.564094 9.551535 2.892199 10.751448 2.251666 12.058633 1.106699 3.806762 5.532078 6.211402 6.996488 7.544806 5.410963 4.619808 8.536297 8.054630 4.191131 3.106520 9.485179 9.896134 3.873021 2.666168 10.974318 10.604331 3.129480 2.624255 12.042672 12.910428 12.371947 0.000000 3.595073 3.307443 1.016116 2.621415 8.216815 9.725638 8.026864 10.213144 6.632863 11.749213 6.902597 12.425328 5.818705 13.954694 4.904729 2.106145 7.687422 7.954481 10.120160 10.325345 8.740700 8.503438 10.004103 9.790458 6.298119 5.969355 12.079057 12.253000 7.711374 7.458001 12.252591 12.076913 5.395683 6.478188 14.260302 14.491316 14.410500 5.561552 0.000000 2.165097 2.545511 1.024363 3.260399 7.153139 8.695652 6.725146 9.391158 5.238217 10.923169 5.311888 11.769647 4.131390 13.275490 3.413119 2.017626 6.797089 6.912290 9.088149 9.175167 7.331207 7.227938 9.209475 9.121150 4.897236 4.745486 11.239888 11.311403 6.050796 5.941276 11.623094 11.551852 3.652538 4.765222 13.567671 13.914975 13.628969 4.257592 1.773807 0.000000 4.362263 3.235915 2.617428 1.016986 9.284480 10.710706 9.030229 11.225594 7.722121 12.695977 7.857472 13.383523 6.815636 14.862209 5.493493 2.098828 8.569337 9.295330 10.867437 11.449434 9.892876 9.218819 11.235563 10.640248 7.728233 6.849556 12.829480 13.327410 8.828386 8.081295 13.390554 12.893660 6.781494 7.358030 15.002542 15.403465 15.434493 5.681562 2.543822 3.615404 0.000000 3.875480 2.472829 3.273839 1.018163 8.469396 9.812167 8.140709 10.410811 6.951330 11.814856 7.044193 12.583604 6.189184 14.004724 4.722126 2.047916 7.703317 8.678025 9.812543 10.595633 9.067970 8.144447 10.582194 9.796533 7.197374 5.997812 11.816233 12.475159 8.093328 7.056728 12.724249 12.077775 6.423892 6.734593 14.033310 14.600996 14.597010 4.605948 3.620124 4.055998 1.751343 0.000000 C12H26N4 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 0 0 200.15519999999992 AuxInfo=1/0/N:14,12,10,8,6,5,7,9,11,13,15,16,3,4,1,2/E:(13,14)/CRV:11.3,12.3,15.2,16.2/rA:42N2N2NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7796564 0.1036272 0.0941567 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= 54370 LenC2= 8468 LenP2D= 26190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.36D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 198 198 198 198 198 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -690.507076176268 -690.626609188570 -0.119533012303 -690.889904078907 -0.263294890337 -690.886596704718 0.003307374189 -690.917504894854 -0.030908190136 -690.918384606845 -0.000879711991 -690.918402188277 -0.000017581432 -690.918425755714 -0.000023567437 -690.918612245959 -0.000186490244 -690.918611993741 0.000000252218 -690.918612449363 -0.000000455622 -690.918612461078 -0.000000011715 -690.918612485404 -0.000000024326 -690.918612486133 -0.000000000729 -690.918612486187 -0.000000000054 -690.918612486196 -0.000000000009 -690.918612486 16 6.872927113297e+02 -3.619481844231e+03 1.234812249104e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882393. IVT= 156370 IEndB= 156370 NGot= 939524096 MDV= 684473396 LenX= 684473396 LenY= 684428011 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= 22578 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259738279. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 9.39D-15 1.00D-09 XBig12= 2.28D+02 7.79D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 9.39D-15 1.00D-09 XBig12= 2.32D+01 1.32D+00. 126 vectors produced by pass 2 Test12= 9.39D-15 1.00D-09 XBig12= 9.09D-02 3.91D-02. 125 vectors produced by pass 3 Test12= 9.39D-15 1.00D-09 XBig12= 2.83D-05 6.18D-04. 49 vectors produced by pass 4 Test12= 9.39D-15 1.00D-09 XBig12= 1.99D-09 8.30D-06. 3 vectors produced by pass 5 Test12= 9.39D-15 1.00D-09 XBig12= 3.63D-13 8.67D-08. 1 vectors produced by pass 6 Test12= 9.39D-15 1.00D-09 XBig12= 1.30D-16 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 556 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.482 -31.752 185.508 5.486 -5.020 136.384 244.424 -77.144 327.779 16.090 -19.594 247.169 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2053.800S Sun Feb 4 00:52:53 2018 -14.01056 -14.00336 -13.99899 -13.97320 -9.99354 -9.90777 -9.88674 -9.88439 -9.88250 -9.87939 -9.87897 -9.87863 -9.87804 -9.87786 -9.87606 -9.87479 -0.90591 -0.84542 -0.79648 -0.73523 -0.72190 -0.70705 -0.68532 -0.65573 -0.61930 -0.58050 -0.55412 -0.53308 -0.51275 -0.50497 -0.50144 -0.49943 -0.48471 -0.46843 -0.42724 -0.42016 -0.41216 -0.40499 -0.38428 -0.37887 -0.37274 -0.36133 -0.35654 -0.35377 -0.34021 -0.33275 -0.32922 -0.31065 -0.30532 -0.29357 -0.28781 -0.28541 -0.27611 -0.27347 -0.27263 -0.26902 -0.26636 -0.26445 -0.26237 -0.24643 -0.22063 -0.16680 -0.16324 -0.02898 0.03747 0.05405 0.08641 0.09074 0.09443 0.09723 0.10544 0.11225 0.11409 0.12112 0.13168 0.13828 0.14095 0.14546 0.14749 0.15283 0.16104 0.16531 0.16753 0.17019 0.17334 0.17910 0.18002 0.18343 0.19047 0.19233 0.19642 0.20083 0.20338 0.20669 0.21156 0.22205 0.22852 0.23551 0.24358 0.24757 0.25306 0.25750 0.26668 0.27080 0.28365 0.28687 0.29570 0.30450 0.31154 0.31455 0.31593 0.31854 0.32359 0.32928 0.34008 0.34961 0.35294 0.36393 0.37246 0.38051 0.38781 0.39452 0.39838 0.40813 0.41677 0.43344 0.43669 0.44809 0.45241 0.45783 0.46184 0.47053 0.47395 0.48601 0.49790 0.50158 0.50637 0.51138 0.52427 0.53418 0.53902 0.55173 0.56279 0.56468 0.58773 0.60789 0.63520 0.64847 0.67705 0.69251 0.71475 0.75905 0.77060 0.82447 0.83361 0.85168 0.88110 0.90587 0.90963 0.91551 0.94183 0.95377 0.96381 0.97257 0.98424 0.99375 0.99630 1.00481 1.02657 1.03042 1.04530 1.06084 1.08262 1.08795 1.08872 1.11781 1.12185 1.13477 1.13854 1.15396 1.15797 1.18093 1.18299 1.19168 1.20338 1.21612 1.26876 1.27726 1.29696 1.33664 1.37219 1.40179 1.42630 1.45893 1.48442 1.55713 22.37722 22.47420 22.52089 22.56266 22.59268 22.61843 22.64339 22.66442 22.67650 22.68730 22.69824 22.70164 31.42676 31.48352 31.51449 31.54799 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 41 42 N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.106544 -0.173476 -0.623631 -0.623857 -0.384001 -0.381159 -0.372163 -0.372119 -0.369665 -0.353442 -0.393164 -0.356384 -0.445648 -0.696988 -0.229371 0.240228 0.194672 0.191067 0.191452 0.190442 0.187020 0.189856 0.188593 0.189723 0.187935 0.217032 0.187594 0.187167 0.201642 0.194589 0.194414 0.194796 0.210450 0.205379 0.209673 0.214359 0.209456 0.222419 0.299123 0.352012 0.303284 0.327234 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 N N N N C C C C C C C C C C C C -0.106544 -0.173476 0.027503 0.006661 0.001738 0.000734 0.004714 0.006198 0.035302 0.021319 0.003067 0.032826 -0.029819 -0.063499 -0.006952 0.240228 0.00000 5.16122195e-01 -7.85112235e-01 4.69021325e-01 1.95482237e+02 -3.17520935e+01 1.85508084e+02 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