Gaussian 09 GINC-KIMIK2069 CBGUSER 000299955 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.14539999999988 0 1 AuxInfo=1/0/N:12,14,15,11,10,13,17,16,18,19,9,7,8,6,5,4,2,1,3/CRV:7.3,8.3,9.3,10.3,12.2,13.2,14.2,19.1/rA:33OOO1NNN2N2N2NCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;;;;s4;;s10s11;s1s11;s10s13;s2s11;s4s7;s6s16;s3s8s17;s7s8s9;s10;s11;s12;s12;s13;s14;s14;s15;s15;s1;s5;s2;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12097.inp" -scrdir="/scratch/" chk=000299955.chk nprocshared=4 mem=3GB #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 000299955 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 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 15 15 16 17 13 29 15 31 18 5 10 16 6 30 17 16 19 18 19 19 32 33 12 14 20 12 13 15 21 22 23 14 24 25 26 27 28 17 18 1.4298 0.994 1.4372 0.9778 1.2018 1.4503 1.5005 1.4234 1.3617 1.0318 1.3216 1.3165 1.448 1.4106 1.3439 1.3723 1.0106 1.0072 1.5438 1.5362 1.1253 1.54 1.56 1.5326 1.116 1.1077 1.1037 1.5392 1.1094 1.1151 1.1012 1.1104 1.103 1.495 1.516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 15 5 5 10 4 4 6 5 16 18 19 19 32 4 4 4 12 12 14 12 12 12 13 13 15 10 10 10 11 11 22 1 1 1 11 11 14 10 10 10 13 13 25 2 2 2 11 11 27 4 4 7 6 6 16 3 3 8 7 7 8 1 2 4 4 4 5 5 5 6 7 8 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 29 31 10 16 16 6 30 30 17 19 19 32 33 33 12 14 20 14 20 20 13 15 21 15 21 21 11 22 23 22 23 23 11 14 24 14 24 24 13 25 26 25 26 26 11 27 28 27 28 28 7 17 17 16 18 18 8 17 17 8 9 9 110.4926 110.9124 118.3894 104.2147 120.9802 110.6126 113.8565 117.1038 108.5038 112.75 123.2749 119.9147 120.926 118.9612 113.4527 110.441 104.275 106.1321 111.2039 111.4597 106.3472 111.3683 109.0832 112.6881 108.0898 109.1427 106.7031 109.0466 112.4861 111.2993 111.7243 105.6285 113.3039 104.5143 107.7734 107.4671 110.8293 112.8789 107.2798 110.0004 113.7024 108.3565 112.7554 104.6337 110.331 102.3872 109.6104 112.109 112.1123 109.8559 128.9098 104.7889 126.228 109.8478 132.6716 117.4764 123.3555 123.2356 113.4072 126.8305 113.9134 119.2474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 31 31 31 10 10 16 16 5 5 5 16 16 16 5 5 10 10 4 30 5 5 19 19 16 16 19 19 18 18 32 32 33 33 4 4 4 14 14 14 20 20 20 4 4 4 12 12 12 20 20 20 13 13 13 15 15 15 21 21 21 12 12 12 15 15 15 21 21 21 12 12 12 13 13 13 21 21 21 1 1 1 11 11 11 24 24 24 4 4 7 7 6 6 16 16 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 13 13 13 15 15 15 5 5 5 5 10 10 10 10 10 10 16 16 16 16 6 6 17 17 16 16 19 19 18 18 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 11 14 24 11 27 28 6 30 6 30 12 14 20 12 14 20 7 17 7 17 17 17 16 18 4 17 8 9 3 17 7 9 7 8 7 8 11 22 23 11 22 23 11 22 23 13 25 26 13 25 26 13 25 26 10 22 23 10 22 23 10 22 23 1 14 24 1 14 24 1 14 24 2 27 28 2 27 28 2 27 28 10 25 26 10 25 26 10 25 26 6 18 6 18 3 8 3 8 -58.658 -175.3445 64.343 67.7114 -172.7954 -56.2174 -152.6348 73.0524 -14.8613 -149.174 59.0984 -59.9088 -179.7569 -71.4473 169.5454 49.6974 -172.2585 10.7425 -35.8581 147.1429 12.806 145.4875 -5.4012 173.8137 -174.7241 1.6782 -1.9136 179.1771 -179.5676 0.8926 0.6171 179.4743 -178.3863 2.6143 -3.5539 177.4467 -96.0529 143.6289 26.798 25.3989 -94.9194 148.2497 146.7788 26.4606 -90.3703 102.3641 -139.9769 -23.0139 -20.9995 96.6595 -146.3775 -142.2152 -24.5562 92.4068 -19.8811 98.9796 -143.2068 -143.0013 -24.1407 93.6729 96.4706 -144.6687 -26.8552 -108.0153 6.9214 130.6868 14.2733 129.21 -107.0246 134.9684 -110.0949 13.6705 175.4045 61.9858 -62.1238 55.988 -57.4307 178.4597 -64.1024 -177.5211 58.3693 129.3848 10.6591 -104.6707 8.7299 -109.9959 134.6744 -113.7762 127.4981 12.1684 -3.8694 176.7812 179.0253 -0.3241 0.2589 179.7993 179.4266 -1.033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8906 LenP2D= 29174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.68D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00299 0.00347 0.00424 0.00700 0.00910 0.01007 0.01207 0.01269 0.01539 0.01698 0.01866 0.01942 0.02009 0.02052 0.02059 0.02267 0.02660 0.03924 0.03955 0.04223 0.04333 0.04787 0.04817 0.04974 0.05042 0.05458 0.05691 0.05845 0.05862 0.06112 0.06367 0.06940 0.07063 0.07279 0.07658 0.09342 0.11833 0.12204 0.13698 0.14117 0.14214 0.15586 0.15981 0.16220 0.16708 0.16993 0.18778 0.20056 0.22404 0.23136 0.23550 0.24694 0.24876 0.24968 0.25019 0.25445 0.26343 0.26760 0.27669 0.27889 0.28626 0.29070 0.29813 0.31080 0.31454 0.31895 0.31984 0.32162 0.32417 0.32621 0.32850 0.33228 0.33335 0.33519 0.33766 0.34500 0.37461 0.38858 0.40928 0.41367 0.42588 0.43451 0.45919 0.46540 0.47549 0.48727 0.50939 0.51897 0.54333 0.57205 0.60359 0.90867 RFO step: Lambda=-3.55309518D-07. 1 2 3 0.00200160 0.00000212 0.00000000 0.00000131 0.00000084 0.00000084 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 A60 A61 A62 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 2.76156 1.88984 2.80309 1.86964 2.39138 2.68472 2.79753 2.62146 2.58972 1.93136 2.56420 2.52296 2.67754 2.65989 2.55493 2.59462 1.92205 1.92112 2.93816 2.92224 2.08515 2.93647 2.98915 2.90800 2.09547 2.09254 2.08406 2.93649 2.10434 2.08605 2.08626 2.08128 2.09247 2.75046 2.82759 1.86760 1.91955 2.17238 1.84591 2.22826 1.95401 2.09593 2.10423 1.83855 1.92705 2.12223 2.06508 2.08869 2.12933 1.95833 1.96336 1.81235 1.80911 1.94948 1.97619 1.84053 1.96901 1.90328 1.95693 1.89128 1.90044 1.83117 1.88014 1.95438 1.92541 1.99104 1.87924 1.98629 1.86751 1.90262 1.85120 1.90258 1.95421 1.86452 1.89764 1.98084 1.85527 1.99252 1.86756 1.94495 1.81518 1.92787 1.92831 1.94112 1.90220 2.21991 1.84360 2.21960 1.93481 2.28055 2.06761 2.15988 2.14800 1.97530 2.25440 1.98135 2.04743 -0.98047 -3.01936 1.14725 1.27751 -2.92808 -0.88946 -2.99615 0.66664 -0.12376 -2.74415 1.35636 -0.67559 -2.81875 -1.45595 2.79530 0.65213 -3.04582 0.08374 -0.18491 2.94465 0.10865 2.72624 -0.05197 3.06660 -3.13566 0.02048 -0.01425 3.13011 -3.13337 0.00714 0.00073 3.13947 -3.13596 0.00805 -0.00821 3.13579 -1.48196 2.74974 0.68663 0.64083 -1.41066 2.80942 2.77430 0.72282 -1.34029 1.57880 -2.70879 -0.63273 -0.54061 1.45499 -2.75214 -2.65622 -0.66063 1.41544 -0.49641 1.52398 -2.64153 -2.63790 -0.61751 1.50016 1.53137 -2.73142 -0.61375 -1.88605 0.16230 2.26940 0.26317 2.31152 -1.86457 2.36118 -1.87366 0.23344 2.96730 0.95846 -1.15641 0.89230 -1.11653 3.05178 -1.20037 3.07398 0.95911 2.36138 0.33731 -1.71725 0.23518 -1.78889 2.43974 -1.83818 2.42094 0.36638 -0.02202 3.13944 3.10754 -0.01418 0.02200 -3.11852 3.13912 -0.00140 -0.00007 -0.00001 0.00012 -0.00001 0.00014 0.00002 0.00003 0.00007 -0.00008 0.00002 0.00011 -0.00004 0.00001 -0.00001 0.00012 -0.00003 0.00000 0.00000 -0.00004 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 0.00002 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00005 0.00002 0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00007 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00004 -0.00004 0.00002 0.00009 0.00000 -0.00003 0.00005 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00005 -0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00008 0.00000 -0.00005 0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00002 -0.00004 0.00001 0.00003 -0.00001 -0.00003 0.00004 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00004 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00005 -0.00005 -0.00006 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00004 0.00000 0.00001 0.00006 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 0.00002 -0.00004 0.00011 -0.00010 0.00005 0.00013 -0.00026 -0.00005 0.00022 0.00006 0.00007 0.00002 0.00000 0.00003 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00022 0.00012 -0.00002 -0.00002 0.00002 -0.00007 0.00005 -0.00003 0.00000 -0.00002 -0.00003 -0.00009 -0.00014 -0.00007 -0.00006 -0.00001 -0.00010 0.00009 0.00020 0.00035 0.00035 -0.00008 -0.00006 -0.00004 0.00001 -0.00008 0.00007 0.00006 -0.00004 -0.00001 0.00005 -0.00006 -0.00001 -0.00002 -0.00016 -0.00002 0.00028 0.00008 -0.00015 0.00006 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00032 -0.00009 -0.00002 0.00002 -0.00001 -0.00023 0.00000 0.00010 -0.00014 0.00000 -0.00002 0.00009 0.00007 -0.00010 -0.00011 0.00007 0.00003 0.00004 0.00000 -0.00001 0.00002 -0.00001 -0.00004 0.00004 -0.00005 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00023 0.00008 0.00042 0.00046 0.00051 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0.00043 0.00048 0.00010 0.00012 0.00017 -0.00004 -0.00001 0.00003 0.00093 0.00058 0.00030 0.00078 0.00042 0.00014 0.00094 0.00059 0.00030 -0.00119 -0.00095 -0.00085 -0.00136 -0.00112 -0.00102 -0.00130 -0.00106 -0.00096 0.00130 0.00085 0.00094 0.00131 0.00086 0.00095 0.00123 0.00078 0.00087 0.00069 0.00076 0.00061 0.00055 0.00061 0.00046 0.00045 0.00052 0.00037 0.00027 -0.00005 0.00001 -0.00031 -0.00010 -0.00035 0.00030 0.00005 -0.00017 0.00004 0.00028 -0.00004 0.00026 -0.00016 0.00007 0.00029 -0.00052 -0.00004 0.00042 0.00001 0.00010 0.00000 0.00022 0.00000 -0.00002 -0.00002 -0.00008 0.00002 0.00004 0.00005 -0.00004 -0.00001 -0.00001 0.00005 -0.00001 0.00003 0.00014 0.00003 -0.00007 0.00007 -0.00007 -0.00012 -0.00037 0.00026 0.00013 -0.00004 -0.00019 0.00017 0.00033 0.00045 0.00061 -0.00004 -0.00001 -0.00026 -0.00003 -0.00005 0.00007 0.00037 -0.00010 -0.00042 0.00001 0.00000 0.00017 -0.00003 -0.00041 0.00009 0.00053 0.00005 -0.00021 0.00042 -0.00040 0.00030 -0.00027 -0.00003 -0.00006 0.00033 0.00004 -0.00029 0.00014 0.00000 -0.00020 0.00000 0.00001 -0.00019 0.00005 -0.00006 0.00019 0.00011 0.00017 -0.00024 0.00023 -0.00027 0.00004 0.00003 0.00005 -0.00008 -0.00013 0.00000 0.00013 -0.00010 -0.00007 0.00017 0.00005 -0.00002 -0.00002 0.00184 0.00146 0.00184 0.00048 0.00091 0.00093 0.00031 -0.00243 0.00010 -0.00265 -0.00167 -0.00186 -0.00174 -0.00134 -0.00153 -0.00141 -0.00013 0.00012 -0.00040 -0.00015 -0.00029 0.00241 0.00040 0.00027 0.00014 -0.00016 0.00058 -0.00179 0.00016 0.00057 -0.00084 0.00160 0.00127 -0.00079 0.00098 -0.00109 -0.00086 -0.00058 -0.00044 -0.00078 -0.00049 -0.00035 -0.00057 -0.00029 -0.00015 0.00048 0.00054 0.00068 0.00008 0.00015 0.00028 -0.00001 0.00005 0.00019 0.00122 0.00086 0.00057 0.00083 0.00047 0.00017 0.00131 0.00095 0.00065 -0.00156 -0.00124 -0.00140 -0.00176 -0.00144 -0.00161 -0.00167 -0.00135 -0.00151 0.00193 0.00152 0.00150 0.00188 0.00146 0.00144 0.00162 0.00121 0.00119 0.00121 0.00117 0.00093 0.00073 0.00069 0.00045 0.00076 0.00072 0.00048 -0.00034 -0.00023 -0.00009 0.00002 0.00033 -0.00007 0.00020 -0.00020 2.76138 1.88987 2.80337 1.86960 2.39164 2.68457 2.79760 2.62175 2.58921 1.93132 2.56463 2.52297 2.67764 2.65989 2.55514 2.59462 1.92203 1.92110 2.93807 2.92226 2.08519 2.93652 2.98911 2.90800 2.09546 2.09259 2.08406 2.93652 2.10447 2.08608 2.08618 2.08136 2.09240 2.75034 2.82722 1.86786 1.91968 2.17234 1.84572 2.22843 1.95434 2.09638 2.10484 1.83851 1.92704 2.12198 2.06505 2.08864 2.12941 1.95870 1.96326 1.81193 1.80912 1.94948 1.97636 1.84051 1.96860 1.90337 1.95746 1.89133 1.90023 1.83159 1.87974 1.95469 1.92514 1.99100 1.87919 1.98661 1.86755 1.90232 1.85134 1.90257 1.95400 1.86452 1.89765 1.98065 1.85532 1.99246 1.86776 1.94506 1.81535 1.92763 1.92854 1.94085 1.90224 2.21994 1.84365 2.21953 1.93468 2.28055 2.06774 2.15978 2.14794 1.97547 2.25445 1.98132 2.04741 -0.97863 -3.01790 1.14909 1.27799 -2.92718 -0.88853 -2.99584 0.66421 -0.12367 -2.74680 1.35469 -0.67745 -2.82048 -1.45729 2.79376 0.65072 -3.04595 0.08386 -0.18531 2.94450 0.10835 2.72865 -0.05157 3.06687 -3.13552 0.02032 -0.01367 3.12832 -3.13321 0.00771 -0.00011 3.14108 -3.13468 0.00725 -0.00723 3.13470 -1.48282 2.74916 0.68620 0.64005 -1.41116 2.80906 2.77373 0.72253 -1.34044 1.57928 -2.70824 -0.63205 -0.54053 1.45513 -2.75185 -2.65624 -0.66058 1.41562 -0.49519 1.52484 -2.64096 -2.63707 -0.61705 1.50033 1.53268 -2.73047 -0.61309 -1.88760 0.16107 2.26800 0.26140 2.31007 -1.86618 2.35951 -1.87501 0.23193 2.96923 0.95998 -1.15491 0.89418 -1.11507 3.05322 -1.19875 3.07519 0.96030 2.36259 0.33848 -1.71632 0.23590 -1.78820 2.44018 -1.83743 2.42166 0.36685 -0.02236 3.13921 3.10745 -0.01417 0.02233 -3.11859 3.13932 -0.00160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000029 0.007468 0.002001 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.303454e-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 4 4 4 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 15 15 16 17 13 29 15 31 18 5 10 16 6 30 17 16 19 18 19 19 32 33 12 14 20 12 13 15 21 22 23 14 24 25 26 27 28 17 18 1.4614 1.0001 1.4833 0.9894 1.2655 1.4207 1.4804 1.3872 1.3704 1.022 1.3569 1.3351 1.4169 1.4076 1.352 1.373 1.0171 1.0166 1.5548 1.5464 1.1034 1.5539 1.5818 1.5388 1.1089 1.1073 1.1028 1.5539 1.1136 1.1039 1.104 1.1014 1.1073 1.4555 1.4963 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 13 15 5 5 10 4 4 6 5 16 18 19 19 32 4 4 4 12 12 14 12 12 12 13 13 15 10 10 10 11 11 22 1 1 1 11 11 14 10 10 10 13 13 25 2 2 2 11 11 27 4 4 7 6 6 16 3 3 8 7 7 8 1 2 4 4 4 5 5 5 6 7 8 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 29 31 10 16 16 6 30 30 17 19 19 32 33 33 12 14 20 14 20 20 13 15 21 15 21 21 11 22 23 22 23 23 11 14 24 14 24 24 13 25 26 25 26 26 11 27 28 27 28 28 7 17 17 16 18 18 8 17 17 8 9 9 107.0056 109.9819 124.4685 105.7631 127.6698 111.9566 120.0879 120.5636 105.341 110.4119 121.595 118.3204 119.6728 122.0018 112.2041 112.4925 103.8399 103.6544 111.6968 113.2273 105.4549 112.8161 109.0498 112.1238 108.3623 108.8875 104.9183 107.724 111.9779 110.3177 114.0779 107.6726 113.8059 107.0002 109.0119 106.066 109.0097 111.9677 106.829 108.7266 113.4937 106.2992 114.163 107.0034 111.4372 104.0019 110.4591 110.484 111.2183 108.9883 127.1914 105.6307 127.174 110.8565 130.6661 118.4652 123.752 123.0715 113.1765 129.1677 113.5228 117.3093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 29 29 29 31 31 31 10 10 16 16 5 5 5 16 16 16 5 5 10 10 4 30 5 5 19 19 16 16 19 19 18 18 32 32 33 33 4 4 4 14 14 14 20 20 20 4 4 4 12 12 12 20 20 20 13 13 13 15 15 15 21 21 21 12 12 12 15 15 15 21 21 21 12 12 12 13 13 13 21 21 21 1 1 1 11 11 11 24 24 24 4 4 7 7 6 6 16 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 13 13 13 15 15 15 5 5 5 5 10 10 10 10 10 10 16 16 16 16 6 6 17 17 16 16 19 19 18 18 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 11 14 24 11 27 28 6 30 6 30 12 14 20 12 14 20 7 17 7 17 17 17 16 18 4 17 8 9 3 17 7 9 7 8 7 8 11 22 23 11 22 23 11 22 23 13 25 26 13 25 26 13 25 26 10 22 23 10 22 23 10 22 23 1 14 24 1 14 24 1 14 24 2 27 28 2 27 28 2 27 28 10 25 26 10 25 26 10 25 26 6 18 6 18 3 8 3 -56.1766 -172.9964 65.7324 73.196 -167.7667 -50.9624 -171.6669 38.1958 -7.0911 -157.2284 77.7136 -38.7082 -161.5024 -83.4196 160.1586 37.3644 -174.5125 4.7981 -10.5947 168.716 6.225 156.2021 -2.9777 175.703 -179.66 1.1732 -0.8165 179.3419 -179.529 0.4092 0.042 179.8786 -179.6771 0.4611 -0.4704 179.6678 -84.9099 157.5485 39.341 36.7167 -80.8249 160.9676 158.9559 41.4143 -76.7932 90.4587 -155.2021 -36.2525 -30.9746 83.3646 -157.6858 -152.1903 -37.8511 81.0985 -28.4423 87.3176 -151.3485 -151.1408 -35.3809 85.953 87.7412 -156.499 -35.165 -108.0625 9.2993 130.0272 15.0783 132.4401 -106.8319 135.2854 -107.3528 13.3752 170.0135 54.9159 -66.2575 51.125 -63.9726 174.854 -68.7762 176.1262 54.9528 135.2971 19.3267 -98.391 13.4747 -102.4957 139.7866 -105.32 138.7096 20.9918 -1.2617 179.8765 178.0491 -0.8127 1.2607 -178.6779 179.8584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 0 252.14539999999988 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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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13228 0.85951 0.94071 0.90623 0.98036 1.16780 1.31658 0.21793 0.42407 0.50329 1.13227 0.85959 0.93994 0.89191 1.14936 1.01091 1.30722 0.41158 0.22357 0.52066 1.13244 0.85921 0.97553 0.83197 1.22444 1.11051 1.07545 0.35919 0.23436 0.36061 1.15948 0.83061 0.84649 0.79589 0.97484 0.88436 1.12086 0.12840 0.09448 0.32383 1.15950 0.83074 0.86249 0.76542 1.02965 0.86132 1.10083 0.20634 0.13752 0.32510 1.15997 0.83001 0.91284 0.78005 0.83121 1.10512 0.91378 -0.03799 0.22118 0.21874 1.15967 0.83043 0.87476 0.74223 0.91957 1.08885 0.93889 0.05174 0.27770 0.22387 1.15964 0.83047 0.87633 0.70818 1.10049 0.90088 0.96238 0.32448 -0.10159 0.29540 1.15908 0.83132 0.82718 0.71925 1.02976 0.99611 1.12946 0.23639 0.20041 0.43942 1.17442 0.81403 0.73745 0.59070 0.81149 0.88885 0.87272 0.03875 0.13979 0.02441 1.17433 0.81405 0.72711 0.55366 0.86946 0.90134 0.85841 0.03471 0.16996 0.00102 1.17427 0.81415 0.72385 0.64806 0.89184 0.90131 0.88068 0.16854 0.16543 0.13238 1.17445 0.81410 0.74289 0.55398 0.76886 0.87769 0.90206 0.03951 0.11887 0.11231 1.17426 0.81412 0.72512 0.64559 0.87769 0.90949 0.89490 0.12519 0.22394 0.17280 1.17440 0.81417 0.74370 0.63618 0.78676 0.89675 0.90936 0.09146 0.22918 0.17349 1.17436 0.81403 0.77668 0.26869 0.83821 0.91906 0.80967 -0.01170 0.12594 0.11011 1.17434 0.81392 0.76687 0.45454 0.91089 0.85403 0.82952 0.02069 0.15801 0.21054 1.17444 0.81407 0.79150 0.22279 0.86141 0.87618 0.79876 0.20839 0.03800 0.17563 1.17452 0.81432 0.78665 0.25516 0.83689 0.87390 0.78845 0.20690 0.09365 0.16106 0.50361 0.22220 0.51351 0.24038 0.51064 0.25806 0.51255 0.23188 0.52186 0.26646 0.50151 0.21865 0.51442 0.24583 0.51049 0.24170 0.51852 0.25648 0.47267 0.14810 0.48479 0.16946 0.49160 0.16005 0.48993 0.16883 0.49345 0.17559 -5.6216 -3.4284 -0.6507 6.6167 -137.4252 -112.3305 -103.3186 -34.5031 -1.5007 5.9048 -19.7338 5.3609 14.3728 -34.5031 -1.5007 5.9048 46.9780 -42.6223 -15.5477 -17.9971 -60.8357 -42.2131 21.4022 1.0375 -32.3139 13.6290 -6881.4403 -999.3871 -727.2918 -702.9932 79.8469 -292.7547 -46.4391 169.5797 -39.6787 -1137.9971 -1119.3363 -267.4310 125.5810 9.0508 -80.4286 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 0 252.14539999999988 AuxInfo=1/0/N:12,14,15,11,10,13,17,16,18,19,9,7,8,6,5,4,2,1,3/CRV:7.3,8.3,9.3,10.3,12.2,13.2,14.2,19.1/rA:33OOO1NNN2N2N2NCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;;;;s4;;s10s11;s1s11;s10s13;s2s11;s4s7;s6s16;s3s8s17;s7s8s9;s10;s11;s12;s12;s13;s14;s14;s15;s15;s1;s5;s2;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.754167 0.000000 9.030559 9.315118 0.000000 4.623618 5.609633 4.695485 0.000000 4.723416 5.466835 4.352347 1.420694 0.000000 6.076668 6.599095 3.071324 2.313521 1.370422 0.000000 6.694549 7.483224 4.251466 2.438421 3.543022 3.601725 0.000000 8.690355 9.169520 2.358365 4.109215 4.519004 3.742708 2.501067 0.000000 8.958394 9.594236 4.685661 4.753837 5.716765 5.417923 2.333588 2.327325 0.000000 3.603307 4.866049 6.132273 1.480391 2.567203 3.721954 3.107665 5.273096 5.376969 0.000000 2.550230 2.497368 7.190393 3.176426 3.335817 4.532695 5.002401 6.794855 7.170404 2.464961 0.000000 3.458117 3.880038 6.711980 2.519652 3.312839 4.410845 3.767422 5.845478 5.845330 1.554805 1.553913 0.000000 1.461352 2.945953 7.575404 3.268432 3.284107 4.633429 5.465232 7.313270 7.768274 2.489453 1.581788 2.495334 0.000000 2.424480 4.398778 7.124448 2.516827 3.012140 4.345054 4.539148 6.575074 6.823546 1.546382 2.505435 2.438005 1.553925 0.000000 2.776353 1.483332 8.536205 4.673826 4.843718 5.985177 6.267584 8.090346 8.294195 3.809085 1.538850 2.576282 2.589121 3.721572 0.000000 5.969167 6.743881 3.711211 1.387215 2.239089 2.316450 1.335091 2.744018 3.494024 2.574082 4.285107 3.378895 4.619497 3.837079 5.697115 0.000000 6.703707 7.258758 2.430398 2.265127 2.168691 1.356919 2.499839 2.424438 4.087031 3.709892 4.967704 4.416430 5.267030 4.719532 6.401081 1.455480 0.000000 8.178859 8.597874 1.265465 3.673333 3.645112 2.593510 2.986030 1.407553 3.639512 5.052800 6.327785 5.668380 6.742801 6.166856 7.692151 2.536404 1.496298 0.000000 8.046719 8.670122 3.578154 3.610628 4.424878 4.048361 1.416892 1.352009 1.373014 4.488703 6.225851 5.056483 6.762597 5.894258 7.469066 2.260434 2.714046 2.408977 0.000000 4.339297 5.769267 6.384037 2.047087 3.375513 4.346755 2.761769 5.160582 4.846602 1.103414 3.429569 2.214369 3.438061 2.225911 4.613793 2.683729 4.037234 5.208448 4.171745 0.000000 3.354147 2.812754 6.516751 3.118010 2.890600 3.904924 4.985109 6.415543 7.111838 2.931901 1.108874 2.183815 2.199265 3.138435 2.168505 4.099574 4.476944 5.788571 6.052609 3.973183 0.000000 3.507445 4.051802 7.673143 3.416496 4.347985 5.465590 4.320211 6.582984 6.222618 2.166067 2.199032 1.107324 2.970478 2.821164 2.667462 4.197894 5.377551 6.570622 5.636195 2.414731 3.076483 0.000000 4.492717 4.450461 6.187017 2.672456 3.462077 4.284702 3.346583 5.225114 5.216707 2.217457 2.242591 1.102838 3.451782 3.413274 3.096318 3.106027 4.079155 5.146369 4.469301 2.694580 2.446179 1.784341 0.000000 2.106140 3.203172 7.323675 3.480359 3.025709 4.279506 5.859463 7.411505 8.180778 3.148455 2.211240 3.308011 1.113567 2.224712 3.221909 4.818650 5.166362 6.645439 7.052723 4.169387 2.306897 3.971431 4.101930 0.000000 2.351549 4.650879 8.077472 3.412726 4.089111 5.399731 5.092427 7.318319 7.264299 2.169323 3.070305 2.855462 2.143851 1.103889 3.953304 4.620779 5.657167 7.056187 6.492221 2.429758 3.929173 2.803209 3.904623 3.005522 0.000000 3.049322 5.188307 6.952027 2.679429 2.922047 4.151576 4.772755 6.595835 7.037198 2.229631 3.410937 3.417197 2.244537 1.103999 4.690773 3.951389 4.642189 6.079687 6.038479 2.756803 3.826654 3.886790 4.285309 2.450863 1.774865 0.000000 2.628546 2.050328 9.251820 5.088860 5.478204 6.697049 6.548356 8.591001 8.533327 3.958755 2.183409 2.793233 2.869702 3.763743 1.101368 6.129357 7.014354 8.317313 7.825419 4.572800 3.088412 2.443084 3.465180 3.728751 3.677350 4.797895 0.000000 3.881378 2.138826 8.523164 5.065726 5.260361 6.245921 6.352758 8.032892 8.195454 4.341117 2.197166 2.896397 3.557160 4.573927 1.107288 5.884645 6.544750 7.703289 7.437861 5.084033 2.491143 2.988308 3.026683 4.115167 4.853366 5.559674 1.797973 0.000000 1.000058 1.968722 9.447732 5.240366 5.190751 6.494602 7.327279 9.227193 9.577496 4.310071 2.681666 3.879599 1.997625 3.289359 2.459812 6.561248 7.198451 8.658117 8.641786 5.125705 3.350413 3.950625 4.808745 2.382300 3.316753 3.920570 2.436037 3.534978 0.000000 4.208755 5.167903 5.146568 2.125742 1.022033 2.084950 4.444404 5.483970 6.663416 2.872811 3.324391 3.652853 2.856668 2.757634 4.785071 3.174472 3.106874 4.553171 5.388232 3.767376 2.945201 4.624474 4.044290 2.340553 3.849966 2.468685 5.402563 5.369304 4.666799 0.000000 3.471699 0.989372 9.024993 5.739849 5.393082 6.390985 7.634269 9.089568 9.715935 5.233311 2.798023 4.254570 3.375073 4.872417 2.045028 6.804873 7.134277 8.418538 8.724555 6.214789 2.712564 4.621449 4.658852 3.359268 5.302031 5.575271 2.882369 2.367076 2.707377 5.107154 0.000000 9.932851 10.490655 4.749374 5.634483 6.482743 6.016699 3.267606 2.494671 1.017103 6.352301 8.085428 6.798604 8.711510 7.792008 9.203027 4.312357 4.660494 3.901179 2.060259 5.852432 7.954938 7.201025 6.114712 9.073429 8.262771 7.964797 9.481408 9.051904 10.534676 7.446395 10.563228 0.000000 8.750321 9.476778 5.593662 4.877714 6.017343 5.936776 2.476959 3.252459 1.016610 5.223004 7.079445 5.643692 7.671512 6.664548 8.115501 3.790433 4.670503 4.472889 2.073803 4.539308 7.172856 5.845256 5.078757 8.209838 6.959556 6.962392 8.228034 8.033795 9.398644 6.917830 9.694400 1.778741 0.000000 0.8279227 0.1852979 0.1721810 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= 210 210 210 210 210 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8899 LenP2D= 29141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.47D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 209 209 209 209 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -941.972493580630 -941.852325862596 0.120167718033 -941.742375866259 0.109949996337 -940.424802008237 1.317573858022 -940.424850794714 -0.000048786477 -939.737957520388 0.686893274326 -941.231965384360 -1.494007863972 -937.516560225537 3.715405158824 -942.107048089241 -4.590487863705 -942.295563766852 -0.188515677611 -942.373555167072 -0.077991400220 -942.392350306541 -0.018795139469 -942.396195145380 -0.003844838839 -942.397273976887 -0.001078831507 -942.397476495353 -0.000202518465 -942.397487461606 -0.000010966253 -942.397490596946 -0.000003135341 -942.397491025572 -0.000000428626 -942.397491050786 -0.000000025214 -942.397491058285 -0.000000007499 -942.397491058930 -0.000000000644 -942.397491059046 -0.000000000116 -942.397491059067 -0.000000000021 -942.397491059 23 9.386833684890e+02 -5.133317239798e+03 1.786527296646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.21172260e+00 -1.34884450e+00 -2.56014111e-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 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024368339 -0.014686877 0.001671187 -0.025294084 0.006452656 0.009390130 0.041584495 0.079644036 0.007445311 0.008392704 -0.006476654 -0.026918384 -0.007440717 -0.009544676 0.011525571 -0.002186430 0.029104559 0.007869677 0.009663808 -0.012871945 -0.008447766 0.003544338 -0.009473052 -0.004234822 -0.001593552 0.004103153 0.003637471 0.013243155 -0.015853830 0.007240104 0.006286252 0.006279333 -0.004315489 0.004949029 -0.000539766 -0.008092152 -0.000283208 0.002915896 0.004529947 -0.000944282 -0.008358150 0.004426750 0.003527228 -0.010671448 -0.002510497 0.003022927 0.022056415 0.015430300 0.006116636 -0.035725094 -0.013603741 -0.044276767 -0.070335782 -0.002134028 -0.015479906 0.008677895 0.005864270 -0.001253754 0.013396255 0.002548032 -0.002024182 -0.003638266 -0.001467983 -0.001498369 -0.000536372 0.002385858 0.002265124 -0.001175686 0.000856338 0.005135000 0.003148121 -0.000386354 -0.000145539 0.007958270 -0.003292492 0.003893952 0.001087882 0.000914782 0.008526129 0.002435365 -0.001335532 0.004838216 -0.002135359 -0.003421656 0.000925844 0.003223946 -0.001279474 0.001834095 0.002918414 -0.004244625 0.001280631 0.009915210 -0.000018659 0.005658421 0.005319871 -0.001024440 -0.007898855 -0.006614321 0.000992366 0.079644036 0.015379942 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -942.415858022786 -942.415899937412 -0.000041914626 -942.415899461527 0.000000475886 -942.415900374333 -0.000000912806 -942.415900463484 -0.000000089151 -942.415900507202 -0.000000043718 -942.415900508567 -0.000000001365 -942.415900508936 -0.000000000369 -942.415900508964 -0.000000000028 -942.415900508956 0.000000000008 -942.415900509 10 9.382907757011e+02 -5.125517286786e+03 1.782666017112e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.799967 -18.767638 -18.716353 -14.138065 -14.119585 -14.086005 -14.020637 -14.004595 -13.972637 -10.010199 -10.006272 -9.991305 -9.989640 -9.980768 -9.975823 -9.963279 -9.938752 -9.935143 -9.934195 -1.055856 -0.965163 -0.938253 -0.929894 -0.912337 -0.891307 -0.839901 -0.797425 -0.792231 -0.778557 -0.719122 -0.683528 -0.643014 -0.634138 -0.616521 -0.600196 -0.559841 -0.540295 -0.531964 -0.520888 -0.496453 -0.489179 -0.482125 -0.470666 -0.460887 -0.457640 -0.445277 -0.438912 -0.432595 -0.395433 -0.386885 -0.380637 -0.369611 -0.360341 -0.356255 -0.350111 -0.337374 -0.334760 -0.332516 -0.323259 -0.309849 -0.300076 -0.284692 -0.279724 -0.258516 -0.258096 -0.233746 -0.212669 -0.199770 -0.197603 -0.181231 -0.113261 -0.033243 -0.017283 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1.164867 1.177041 1.216632 1.271987 1.294085 1.332210 1.358723 1.393243 1.407583 1.442899 1.461464 1.536526 1.601653 1.739295 1.769688 22.322864 22.406048 22.445618 22.513065 22.542649 22.559375 22.614026 22.631934 22.642141 22.649302 31.334383 31.446702 31.452468 31.490617 31.540063 31.555084 41.440421 41.528742 41.589199 29.119207 29.117757 29.117351 22.046283 22.044612 22.047281 22.045698 22.046243 22.045608 15.959159 15.952707 15.958805 15.957451 15.960846 15.959313 15.950993 15.957236 15.956476 15.955663 1.921803 2.487987 2.552148 2.188887 2.187683 2.128142 1.945688 1.778054 1.940968 2.003356 1.589545 1.598737 1.766301 1.692347 1.779255 1.503189 1.786445 1.566644 1.656107 1.503468 1.579162 1.393099 1.393109 1.316836 1.427507 1.455715 1.552314 1.397474 1.799343 1.356173 1.348325 1.423143 1.531305 1.459878 1.366431 1.435691 1.405725 2.366328 1.525746 1.845280 1.532153 2.018953 1.999983 1.790354 2.056581 2.172782 2.210024 1.828249 2.054225 2.026564 2.301491 2.144013 1.993929 2.083467 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2.602350 2.919752 3.161143 3.232054 2.994457 3.624827 3.390977 3.746657 3.957421 3.338066 3.842223 4.198532 4.629573 5.173491 4.928034 57.414773 57.418078 57.401994 57.408166 57.401326 57.406843 57.400423 57.376967 57.387885 57.378492 80.094224 80.051163 80.072017 80.066393 80.069308 80.072160 105.851541 105.846259 105.842959 9.382907757011D+02 PT4021.800S 2018-04-19T10:03:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.448761 -0.447010 -0.163734 -0.159240 -0.278921 0.065099 -0.107686 -0.056653 -0.568387 -0.092603 -0.104045 -0.500491 -0.104730 -0.563105 -0.455452 0.174950 -0.193332 0.038812 0.008498 0.274190 0.246107 0.231306 0.255571 0.211681 0.279840 0.239749 0.247811 0.225001 0.379236 0.345749 0.348349 0.341243 0.330959 0.00000 -14.08600 -14.02064 -14.00459 -13.97264 -10.01020 -10.00627 -9.99130 -9.98964 -9.98077 -9.97582 -9.96328 -9.93875 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0.09229 0.02733 -0.29425 -0.06002 -0.50133 -0.04942 0.10131 0.18737 0.15027 -0.00276 0.03938 -0.07203 0.35185 0.45152 0.23739 -0.04041 0.34976 -0.06730 0.50416 -0.03215 0.32392 -0.28921 0.44390 -0.41040 -0.03839 0.01153 0.12674 0.02283 -0.02795 0.00158 0.05673 0.00401 0.00711 0.00819 0.00215 0.00663 0.03051 -0.00071 -0.01645 -0.01600 -0.00815 0.02292 -0.02802 0.00634 -0.00152 0.00013 0.01171 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13234 0.85946 0.94404 0.91724 0.96186 1.17997 1.30114 0.22680 0.42633 0.50042 1.13234 0.85954 0.94252 0.90856 1.16077 0.99360 1.28445 0.43987 0.22671 0.51941 1.13255 0.85914 0.97739 0.86225 1.22862 1.06409 1.07111 0.38690 0.26907 0.37537 1.15927 0.83085 0.83392 0.74408 1.00546 0.91658 1.11938 0.11957 0.09730 0.30723 1.15936 0.83095 0.85087 0.73630 1.02020 0.89714 1.10881 0.18161 0.16853 0.33801 1.16011 0.82987 0.92119 0.81712 0.81237 1.06513 0.92835 -0.03972 0.22011 0.23094 1.15967 0.83041 0.87574 0.74228 0.93218 1.06075 0.95787 0.03831 0.28217 0.24472 1.15968 0.83044 0.87846 0.71679 1.10330 0.89989 0.95048 0.31817 -0.05978 0.26644 1.15909 0.83131 0.82645 0.72495 1.01616 1.00863 1.12322 0.22264 0.23175 0.43376 1.17439 0.81406 0.73709 0.58533 0.82833 0.87028 0.88676 0.04859 0.15102 0.02003 1.17434 0.81408 0.72523 0.56168 0.86968 0.89746 0.85174 0.03369 0.16445 0.01080 1.17429 0.81415 0.72418 0.65198 0.88716 0.89647 0.87878 0.16697 0.14664 0.13986 1.17448 0.81411 0.73794 0.57504 0.75060 0.88954 0.88594 0.02897 0.14819 0.10208 1.17427 0.81414 0.72439 0.65215 0.87397 0.91031 0.89271 0.13508 0.20259 0.17172 1.17443 0.81417 0.74186 0.65215 0.79952 0.87489 0.90191 0.09349 0.20923 0.17631 1.17431 0.81405 0.77826 0.21086 0.83448 0.92146 0.83854 -0.02619 0.11241 0.12390 1.17432 0.81391 0.76654 0.45184 0.92218 0.84933 0.83205 -0.00083 0.14452 0.21173 1.17449 0.81412 0.78861 0.24320 0.85745 0.85741 0.79269 0.21212 0.04441 0.17572 1.17450 0.81430 0.78816 0.24092 0.85088 0.86586 0.79467 0.20152 0.10484 0.14681 0.51047 0.21265 0.51628 0.23501 0.50997 0.26692 0.51176 0.22427 0.52057 0.28518 0.50485 0.21838 0.51271 0.23775 0.51350 0.23711 0.51516 0.25970 0.46797 0.14970 0.48368 0.16182 0.48552 0.16052 0.48640 0.17245 0.48946 0.18340 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 O O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.449596 -0.467778 -0.226502 -0.133648 -0.291784 0.054536 -0.124116 -0.063862 -0.577969 -0.115883 -0.103157 -0.480498 -0.106907 -0.551329 -0.437966 0.217928 -0.165585 0.039782 0.017527 0.276879 0.248706 0.223110 0.263973 0.194249 0.276770 0.249541 0.249381 0.225135 0.382330 0.354496 0.353957 0.341142 0.327134 0.00000 -2.92105650e+00 -1.52892058e+00 -6.81574069e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.4246 -3.8861 -1.7324 8.5573 -144.6538 -112.7018 -104.2341 -34.1080 -1.7791 2.7506 -24.1239 7.8281 16.2958 -34.1080 -1.7791 2.7506 22.4070 -42.8274 -31.5849 -34.9339 -67.4338 -74.0015 21.2287 -4.5280 -37.3529 4.9298 -7188.8116 -990.4888 -743.1464 -713.6855 64.9476 -284.3162 -102.4483 145.5088 -82.2114 -1180.2936 -1135.9367 -267.4612 71.2444 -13.5914 -94.7090 0 -942.4159005 7.558E-9 5.797E-5 -17.935516,5.8199803,12.1155357,-25.358455,-1.3227391,2.044975 C01 [X(C10H14N6O3)] -2.9210565 -1.5289206 -0.6815741 @ 0.000079624 0.000043092 0.000072917 -0.000059396 0.000122814 -0.000020212 0.000062104 0.000129508 0.000036803 -0.000001928 -0.000045151 0.000091980 0.000068184 0.000072710 -0.000024925 -0.000155572 -0.000005661 0.000052105 0.000002240 0.000029043 0.000048161 0.000129076 0.000108891 0.000037984 -0.000001800 0.000014058 0.000043072 -0.000078811 -0.000020057 -0.000068366 -0.000077511 0.000019343 0.000042103 0.000062829 0.000046270 0.000051771 -0.000039357 -0.000071712 -0.000084140 0.000021618 0.000020298 0.000036512 0.000108018 -0.000094384 -0.000042800 0.000018102 -0.000033591 -0.000071284 0.000177137 -0.000017041 -0.000044177 -0.000150384 -0.000170108 -0.000034182 -0.000089938 -0.000061389 -0.000118695 0.000037217 0.000007750 -0.000002996 -0.000012254 0.000001990 -0.000006353 -0.000011940 -0.000025131 0.000015019 -0.000021498 -0.000004807 -0.000015963 0.000000961 0.000003009 0.000030952 -0.000005134 -0.000014847 -0.000009756 -0.000006205 -0.000001437 -0.000016226 -0.000011008 -0.000021110 -0.000012814 -0.000001887 0.000002697 0.000023929 -0.000003245 -0.000033557 -0.000025112 -0.000022666 0.000001405 0.000008165 -0.000023760 -0.000014215 -0.000000712 -0.000000490 0.000004522 0.000007094 0.000007674 0.000006799 0.000000147 252.14539999999988 AuxInfo=1/0/N:12,14,15,11,10,13,17,16,18,19,9,7,8,6,5,4,2,1,3/CRV:7.3,8.3,9.3,10.3,12.2,13.2,14.2,19.1/rA:33OOO1NNN2N2N2NCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;;;;s4;;s10s11;s1s11;s10s13;s2s11;s4s7;s6s16;s3s8s17;s7s8s9;s10;s11;s12;s12;s13;s14;s14;s15;s15;s1;s5;s2;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000299955 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H14N6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.14539999999988 0 1 AuxInfo=1/0/N:12,14,15,11,10,13,17,16,18,19,9,7,8,6,5,4,2,1,3/CRV:7.3,8.3,9.3,10.3,12.2,13.2,14.2,19.1/rA:33OOO1NNN2N2N2NCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;;;;s4;;s10s11;s1s11;s10s13;s2s11;s4s7;s6s16;s3s8s17;s7s8s9;s10;s11;s12;s12;s13;s14;s14;s15;s15;s1;s5;s2;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12853.inp" -scrdir="/scratch/" chk=000299955-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000299955 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 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000223 0.000093 0.099940 0.029896 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.489141e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1462.1445979696 218 512 218 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.14539999999988 AuxInfo=1/0/N:12,14,15,11,10,13,17,16,18,19,9,7,8,6,5,4,2,1,3/CRV:7.3,8.3,9.3,10.3,12.2,13.2,14.2,19.1/rA:33OOO1NNN2N2N2NCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;;;;s4;;s10s11;s1s11;s10s13;s2s11;s4s7;s6s16;s3s8s17;s7s8s9;s10;s11;s12;s12;s13;s14;s14;s15;s15;s1;s5;s2;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.754167 0.000000 9.030559 9.315117 0.000000 4.623618 5.609633 4.695485 0.000000 4.723417 5.466835 4.352347 1.420695 0.000000 6.076668 6.599094 3.071324 2.313521 1.370421 0.000000 6.694549 7.483224 4.251465 2.438421 3.543023 3.601725 0.000000 8.690355 9.169520 2.358365 4.109215 4.519004 3.742708 2.501066 0.000000 8.958394 9.594236 4.685660 4.753838 5.716765 5.417923 2.333588 2.327325 0.000000 3.603307 4.866048 6.132273 1.480391 2.567204 3.721954 3.107666 5.273097 5.376969 0.000000 2.550230 2.497367 7.190393 3.176426 3.335817 4.532696 5.002401 6.794855 7.170404 2.464961 0.000000 3.458117 3.880038 6.711979 2.519651 3.312840 4.410845 3.767422 5.845478 5.845330 1.554804 1.553913 0.000000 1.461353 2.945952 7.575404 3.268432 3.284108 4.633429 5.465232 7.313270 7.768274 2.489453 1.581788 2.495334 0.000000 2.424480 4.398778 7.124448 2.516826 3.012141 4.345054 4.539149 6.575075 6.823547 1.546382 2.505435 2.438005 1.553925 0.000000 2.776354 1.483332 8.536205 4.673826 4.843718 5.985177 6.267585 8.090346 8.294195 3.809085 1.538850 2.576283 2.589121 3.721572 0.000000 5.969167 6.743881 3.711211 1.387216 2.239089 2.316450 1.335091 2.744018 3.494023 2.574082 4.285108 3.378894 4.619497 3.837080 5.697115 0.000000 6.703708 7.258758 2.430398 2.265128 2.168691 1.356919 2.499839 2.424438 4.087031 3.709892 4.967704 4.416430 5.267031 4.719532 6.401081 1.455480 0.000000 8.178860 8.597874 1.265465 3.673334 3.645112 2.593511 2.986029 1.407553 3.639511 5.052800 6.327786 5.668380 6.742801 6.166856 7.692151 2.536404 1.496298 0.000000 8.046719 8.670122 3.578153 3.610628 4.424878 4.048361 1.416892 1.352009 1.373014 4.488703 6.225851 5.056483 6.762597 5.894258 7.469066 2.260434 2.714046 2.408976 0.000000 4.339298 5.769267 6.384036 2.047087 3.375513 4.346754 2.761769 5.160582 4.846602 1.103414 3.429569 2.214369 3.438062 2.225912 4.613793 2.683729 4.037234 5.208448 4.171745 0.000000 3.354148 2.812753 6.516751 3.118010 2.890601 3.904924 4.985110 6.415543 7.111839 2.931901 1.108874 2.183815 2.199265 3.138435 2.168505 4.099575 4.476944 5.788571 6.052609 3.973184 0.000000 3.507445 4.051801 7.673143 3.416496 4.347986 5.465590 4.320211 6.582984 6.222618 2.166067 2.199032 1.107324 2.970478 2.821164 2.667461 4.197894 5.377551 6.570622 5.636196 2.414732 3.076482 0.000000 4.492718 4.450461 6.187016 2.672456 3.462077 4.284702 3.346583 5.225114 5.216707 2.217457 2.242591 1.102838 3.451782 3.413274 3.096318 3.106027 4.079156 5.146368 4.469301 2.694580 2.446180 1.784342 0.000000 2.106140 3.203172 7.323675 3.480358 3.025709 4.279506 5.859463 7.411505 8.180778 3.148454 2.211239 3.308010 1.113567 2.224711 3.221909 4.818650 5.166362 6.645439 7.052722 4.169387 2.306897 3.971431 4.101929 0.000000 2.351549 4.650879 8.077472 3.412726 4.089112 5.399730 5.092428 7.318319 7.264299 2.169323 3.070305 2.855462 2.143851 1.103889 3.953304 4.620779 5.657167 7.056187 6.492221 2.429759 3.929174 2.803209 3.904624 3.005521 0.000000 3.049322 5.188307 6.952026 2.679429 2.922047 4.151576 4.772756 6.595836 7.037198 2.229632 3.410936 3.417197 2.244537 1.103999 4.690774 3.951389 4.642190 6.079687 6.038479 2.756803 3.826654 3.886790 4.285310 2.450862 1.774865 0.000000 2.628546 2.050328 9.251820 5.088860 5.478205 6.697048 6.548357 8.591001 8.533327 3.958754 2.183409 2.793233 2.869702 3.763743 1.101368 6.129357 7.014354 8.317313 7.825419 4.572800 3.088412 2.443083 3.465180 3.728750 3.677350 4.797895 0.000000 3.881379 2.138826 8.523163 5.065726 5.260362 6.245922 6.352759 8.032892 8.195454 4.341117 2.197166 2.896398 3.557160 4.573927 1.107288 5.884645 6.544750 7.703289 7.437861 5.084033 2.491143 2.988307 3.026683 4.115167 4.853366 5.559674 1.797973 0.000000 1.000058 1.968722 9.447731 5.240366 5.190752 6.494602 7.327279 9.227194 9.577497 4.310071 2.681666 3.879599 1.997625 3.289358 2.459812 6.561248 7.198452 8.658117 8.641786 5.125705 3.350414 3.950625 4.808746 2.382300 3.316753 3.920570 2.436037 3.534979 0.000000 4.208755 5.167903 5.146568 2.125741 1.022033 2.084950 4.444405 5.483971 6.663416 2.872812 3.324391 3.652853 2.856668 2.757634 4.785071 3.174473 3.106874 4.553171 5.388232 3.767376 2.945201 4.624474 4.044290 2.340553 3.849966 2.468685 5.402564 5.369305 4.666799 0.000000 3.471699 0.989372 9.024992 5.739849 5.393082 6.390984 7.634269 9.089568 9.715935 5.233311 2.798023 4.254570 3.375073 4.872416 2.045028 6.804873 7.134277 8.418538 8.724555 6.214789 2.712563 4.621448 4.658852 3.359267 5.302030 5.575271 2.882369 2.367076 2.707378 5.107154 0.000000 9.932852 10.490655 4.749373 5.634483 6.482743 6.016699 3.267606 2.494670 1.017103 6.352301 8.085428 6.798604 8.711510 7.792008 9.203027 4.312357 4.660493 3.901179 2.060260 5.852431 7.954938 7.201025 6.114712 9.073429 8.262772 7.964797 9.481408 9.051904 10.534676 7.446395 10.563228 0.000000 8.750321 9.476778 5.593662 4.877715 6.017343 5.936777 2.476959 3.252459 1.016611 5.223005 7.079446 5.643692 7.671512 6.664548 8.115501 3.790433 4.670503 4.472889 2.073803 4.539308 7.172856 5.845257 5.078757 8.209838 6.959557 6.962393 8.228035 8.033795 9.398644 6.917831 9.694400 1.778741 0.000000 C10H14N6O3 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 0 252.14539999999988 AuxInfo=1/0/N:12,14,15,11,10,13,17,16,18,19,9,7,8,6,5,4,2,1,3/CRV:7.3,8.3,9.3,10.3,12.2,13.2,14.2,19.1/rA:33OOO1NNN2N2N2NCCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;;;;s4;;s10s11;s1s11;s10s13;s2s11;s4s7;s6s16;s3s8s17;s7s8s9;s10;s11;s12;s12;s13;s14;s14;s15;s15;s1;s5;s2;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8279228 0.1852979 0.1721810 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= 10153 NPrTT= 52444 LenC2= 8899 LenP2D= 29141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.47D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 210 210 210 210 210 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -941.967125863059 -941.669571892372 0.297553970688 -941.798361870567 -0.128789978195 -940.119730900613 1.678630969954 -942.096177847436 -1.976446946823 -942.206551641733 -0.110373794298 -942.302303206068 -0.095751564335 -942.411523767151 -0.109220561083 -942.409960471026 0.001563296125 -942.410626566717 -0.000666095691 -942.415947003913 -0.005320437197 -942.415995695336 -0.000048691423 -942.416013291254 -0.000017595918 -942.415850660316 0.000162630938 -942.415849476314 0.000001184002 -942.415851257794 -0.000001781480 -942.415851514146 -0.000000256352 -942.415851604472 -0.000000090326 -942.415851608772 -0.000000004300 -942.415851609352 -0.000000000580 -942.415851609496 -0.000000000144 -942.415851609547 -0.000000000052 -942.415851610 22 9.382909934460e+02 -5.125517466176e+03 1.782666023151e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185728. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 6.09D+02 1.64D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 2.91D+02 3.01D+00. 99 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 1.21D+00 1.16D-01. 99 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 9.70D-04 2.84D-03. 80 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.91D-07 4.35D-05. 14 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 2.15D-11 4.19D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 3.09D-15 6.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 492 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.423 12.509 171.971 17.161 -2.409 105.330 424.101 36.465 415.621 61.073 -13.054 173.587 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2336.700S 2018-04-19T10:13:17.000+02:00 -18.79996 -18.76763 -18.71635 -14.13807 -14.11959 -14.08601 -14.02064 -14.00459 -13.97264 -10.01020 -10.00627 -9.99129 -9.98964 -9.98077 -9.97582 -9.96328 -9.93876 -9.93515 -9.93418 -1.05586 -0.96516 -0.93825 -0.92989 -0.91234 -0.89131 -0.83990 -0.79742 -0.79223 -0.77856 -0.71913 -0.68353 -0.64302 -0.63414 -0.61652 -0.60020 -0.55984 -0.54030 -0.53197 -0.52089 -0.49645 -0.48918 -0.48213 -0.47067 -0.46089 -0.45763 -0.44528 -0.43891 -0.43260 -0.39543 -0.38688 -0.38064 -0.36962 -0.36034 -0.35625 -0.35011 -0.33738 -0.33476 -0.33252 -0.32326 -0.30985 -0.30008 -0.28469 -0.27973 -0.25851 -0.25809 -0.23374 -0.21267 -0.19977 -0.19761 -0.18123 -0.11326 -0.03324 -0.01728 -0.00695 -0.00587 0.03495 0.04226 0.05968 0.06583 0.07135 0.07533 0.08451 0.09562 0.09877 0.10180 0.10722 0.11172 0.11622 0.12219 0.13013 0.14160 0.14488 0.15498 0.16089 0.16796 0.17007 0.17923 0.18986 0.20330 0.20717 0.20912 0.21932 0.22960 0.24176 0.24430 0.25281 0.26332 0.27324 0.28098 0.28163 0.29109 0.30404 0.31217 0.31861 0.33084 0.33767 0.33929 0.34522 0.34935 0.36084 0.36590 0.37261 0.38116 0.39482 0.39773 0.40937 0.41320 0.42107 0.42360 0.43421 0.44356 0.45505 0.46043 0.47198 0.48363 0.49819 0.50558 0.52131 0.52968 0.53938 0.54597 0.55106 0.56224 0.56863 0.60334 0.61215 0.62766 0.64139 0.65028 0.65515 0.68671 0.70089 0.70822 0.73990 0.74038 0.76419 0.78581 0.79599 0.80368 0.82402 0.83224 0.85391 0.85472 0.86868 0.87489 0.89892 0.90540 0.91610 0.92343 0.94063 0.95504 0.96182 0.98259 0.99681 1.00837 1.01934 1.04763 1.05372 1.06033 1.07534 1.09676 1.11824 1.12551 1.14667 1.16487 1.17705 1.21666 1.27199 1.29412 1.33218 1.35875 1.39323 1.40761 1.44288 1.46146 1.53655 1.60165 1.73926 1.76968 22.32286 22.40605 22.44562 22.51307 22.54265 22.55938 22.61402 22.63194 22.64214 22.64929 31.33438 31.44670 31.45246 31.49061 31.54007 31.55509 41.44044 41.52875 41.58920 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 O O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.449530 -0.467731 -0.226508 -0.133866 -0.291819 0.054479 -0.124176 -0.063838 -0.577923 -0.115273 -0.103198 -0.480663 -0.107112 -0.551346 -0.437994 0.218050 -0.165539 0.039783 0.017419 0.276803 0.248674 0.223132 0.263996 0.194325 0.276711 0.249484 0.249442 0.225169 0.382309 0.354524 0.353947 0.341142 0.327127 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 O O O N N N N N N C C C C C C C C C C -0.067221 -0.113784 -0.226508 -0.133866 0.062704 0.054479 -0.124176 -0.063838 0.090346 0.161531 0.145476 0.006465 0.087213 -0.025151 0.036617 0.218050 -0.165539 0.039783 0.017419 0.00000 -2.89917788e+00 1.71126255e+00 -1.46078035e-03 2.27422558e+02 1.25088239e+01 1.71971292e+02 1.71610871e+01 -2.40868839e+00 1.05330356e+02 -11.5433 -8.6530 -5.5372 -0.0008 -0.0008 -0.0007 14.0909 38.8953 59.3910 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5504 38.8707 59.3075 70.9283 103.9552 130.0856 153.9547 176.3701 187.9153 226.6143 230.0743 289.6299 300.3054 321.9982 334.7159 341.6328 350.9518 378.0210 417.3731 449.3803 462.4872 488.9667 511.2816 550.3313 569.9578 576.1828 593.8494 618.1079 639.6062 656.7772 667.3961 702.6329 718.2174 746.8754 770.7705 788.9081 800.4111 871.8927 903.6056 920.5272 928.4000 947.5254 951.8890 972.0851 996.4341 1009.5109 1027.6783 1058.3826 1082.7648 1091.0611 1104.8464 1136.9985 1142.5285 1177.5215 1185.6797 1209.6828 1220.8463 1237.8311 1262.3124 1282.9354 1294.0407 1305.8100 1325.6890 1332.7462 1337.7767 1339.3741 1361.5829 1365.9914 1373.7441 1396.6356 1400.3182 1441.2769 1455.3519 1464.6006 1471.2088 1491.7569 1562.8115 1594.3804 1620.0738 2916.8452 2985.8012 3002.4536 3004.8928 3023.3911 3060.9750 3081.4495 3088.0454 3099.5507 3411.4076 3550.2735 3559.9512 3582.0415 3713.0672 5.6278 6.2698 5.1326 4.0460 6.2167 4.9840 3.6154 6.0608 7.2864 5.4149 3.5555 5.8919 2.1378 6.3505 4.4219 1.5138 3.6518 1.6063 2.5160 3.2423 5.9188 1.1896 4.4865 3.7633 1.9055 1.4814 5.8026 2.7912 5.1294 7.3102 9.1607 1.1292 11.2756 3.6615 3.7434 11.7354 9.4794 1.9143 2.4564 2.6994 2.0257 5.9144 5.8678 2.1578 2.3541 4.2123 2.5760 1.8333 1.9545 2.0844 3.1183 2.1358 2.1814 1.9411 2.5301 2.1794 1.5982 3.0885 1.2058 1.2984 1.3046 1.2809 1.3173 1.2950 1.4642 3.0560 2.9575 1.4322 1.2039 3.9708 1.4756 3.5454 1.1145 1.0812 1.0842 3.4814 5.1742 2.6705 3.6205 1.0852 1.0844 1.0649 1.0648 1.0623 1.0873 1.1011 1.1029 1.1006 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