Gaussian 09 GINC-KIMIK2020 CBGUSER 000223750 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.2730999999998 0 1 AuxInfo=1/0/N:19,22,14,16,23,20,21,17,18,12,15,11,10,7,8,9,13,4,5,6,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.2/rA:43SONN2N2N2C3C3C3C3C3CC3CCCC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;s3s5s7;s2s6s7;s3;s4s7;s2;s1s5s6;s12;s1;s15;s10;s10;s14;s17;s18;s16;s20s21;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27159.inp" -scrdir="/scratch/" chk=000223750.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 000223750 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 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R42 R43 R44 R45 1 1 2 2 3 3 3 4 5 5 6 6 7 7 7 10 10 11 12 12 12 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 22 23 13 15 9 12 4 8 10 11 8 13 9 13 8 9 11 17 18 24 14 25 26 19 27 28 16 29 30 22 31 32 20 33 21 34 35 36 37 23 38 23 39 40 41 42 43 1.7547 1.8232 1.3427 1.4855 1.3883 1.4021 1.4423 1.3449 1.378 1.3552 1.3638 1.3784 1.446 1.4163 1.4362 1.4046 1.4082 1.081 1.5242 1.1026 1.1026 1.5238 1.1098 1.1098 1.5237 1.1077 1.1067 1.5285 1.1106 1.1105 1.3972 1.0929 1.3949 1.0924 1.097 1.0973 1.097 1.3976 1.0898 1.3995 1.09 1.0965 1.0965 1.0963 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A75 A76 A77 13 9 4 4 8 3 8 9 8 8 9 3 3 5 2 2 6 3 3 17 4 4 7 2 2 2 14 14 25 1 1 5 12 12 12 19 19 27 1 1 1 16 16 29 15 15 15 22 22 31 10 10 20 10 10 21 14 14 14 35 35 36 17 17 23 18 18 23 16 16 16 40 40 41 20 20 21 1 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 15 12 8 10 10 11 13 13 9 11 11 5 7 7 6 7 7 17 18 18 7 24 24 14 25 26 25 26 26 5 6 6 19 27 28 27 28 28 16 29 30 29 30 30 22 31 32 31 32 32 20 33 33 21 34 34 35 36 37 36 37 37 23 38 38 23 39 39 40 41 42 41 42 42 21 43 43 103.652 117.6066 110.0064 120.4313 129.5607 108.5103 113.9938 117.239 116.1583 105.5662 138.2751 130.3837 106.0095 123.6062 120.6054 118.1392 121.2554 119.9321 119.2491 120.8186 109.9076 123.3646 126.7278 102.0096 107.9512 107.9344 114.0401 114.0413 110.2104 118.9211 113.3323 127.7466 110.5324 109.8505 109.8527 110.5879 110.5879 105.3064 105.8174 110.3301 110.2282 112.0959 112.1392 106.2898 110.7036 110.6719 110.7329 109.3177 109.3189 105.9745 119.0136 121.1974 119.7887 119.124 120.5039 120.3715 111.9057 110.8887 111.9062 107.1829 107.519 107.1822 120.6611 119.3619 119.9769 120.5303 119.5117 119.958 111.7233 110.9839 111.7508 107.3322 107.4677 107.3481 119.8518 120.1224 120.0257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 D102 15 15 13 13 13 12 12 9 9 9 8 10 4 4 10 10 4 4 8 8 3 3 13 13 8 8 13 13 9 9 9 9 11 11 8 8 11 11 8 8 9 9 3 3 18 18 3 3 17 17 2 2 2 25 25 25 26 26 26 12 12 12 27 27 27 28 28 28 1 1 1 29 29 29 30 30 30 15 15 15 31 31 31 32 32 32 10 10 33 33 10 10 34 34 17 17 38 38 18 18 39 39 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 13 13 15 15 15 9 9 12 12 12 4 4 8 8 8 8 10 10 10 10 11 11 8 8 13 13 9 9 13 13 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 5 6 16 29 30 6 7 14 25 26 11 11 5 7 5 7 17 18 17 18 7 24 3 7 1 6 2 7 1 5 3 5 3 5 2 6 2 6 4 24 4 24 20 33 20 33 21 34 21 34 19 27 28 19 27 28 19 27 28 35 36 37 35 36 37 35 36 37 22 31 32 22 31 32 22 31 32 40 41 42 40 41 42 40 41 42 23 38 23 38 23 39 23 39 21 43 21 43 20 43 20 43 0.6625 -179.3816 177.6292 56.1696 -60.9158 0.01 -179.9411 179.9193 59.4733 -59.6408 -0.0401 -179.6237 -179.7368 -0.0285 -0.2025 179.5058 -165.1885 14.6632 15.319 -164.8292 0.0937 -179.8494 179.4491 -0.2141 -179.7521 0.2991 179.9388 -0.1117 179.9047 -0.1441 -179.734 -0.0009 0.0811 179.8143 -179.8767 0.1725 0.3909 -179.5599 -0.1094 179.8314 179.6413 -0.418 -179.8596 -0.0721 0.291 -179.9215 -179.9729 -0.2763 -0.1225 179.5741 -179.9676 -57.6622 57.7255 -63.8685 58.4369 173.8246 63.9528 -173.7418 -58.3541 60.3965 -179.9816 -60.3603 -61.4758 58.1461 177.7675 -177.7285 -58.1066 61.5147 179.7573 -58.8716 58.3436 -59.9289 61.4422 178.6574 59.5431 -179.0858 -61.8705 59.9932 179.747 -60.4606 -62.1735 57.5803 177.3727 -177.7628 -58.009 61.7834 -0.2389 179.8784 179.9705 0.0878 -0.1014 179.9517 -179.7984 0.2547 0.0199 -179.9325 179.9019 -0.0505 0.1531 -179.8945 -179.9002 0.0522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 258 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 43 43 43 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= 16653 NPrTT= 83978 LenC2= 13600 LenP2D= 41272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 8.00D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00368 0.00396 0.00446 0.00451 0.00479 0.00561 0.01000 0.01430 0.01672 0.01692 0.01742 0.01745 0.01898 0.01975 0.02017 0.02040 0.02067 0.02076 0.02093 0.02106 0.02113 0.02119 0.02128 0.02131 0.02152 0.02451 0.03737 0.03753 0.04666 0.04914 0.04928 0.04989 0.05072 0.05346 0.05508 0.05518 0.05556 0.05597 0.05651 0.08028 0.08133 0.10663 0.11078 0.12003 0.12026 0.13437 0.13589 0.14830 0.15987 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16012 0.16017 0.16214 0.18381 0.21882 0.21933 0.21977 0.22005 0.22027 0.22861 0.23506 0.24207 0.24918 0.24953 0.24984 0.25000 0.25000 0.25001 0.25221 0.25880 0.27932 0.29246 0.29513 0.29806 0.29985 0.31149 0.31449 0.32535 0.32552 0.32624 0.32653 0.32835 0.32945 0.33400 0.33412 0.33984 0.34019 0.34039 0.34069 0.34086 0.34332 0.34485 0.34557 0.34826 0.34867 0.35066 0.35898 0.36363 0.36647 0.38497 0.40264 0.41654 0.41726 0.41811 0.43924 0.44652 0.45019 0.45654 0.45986 0.47311 0.48399 0.49271 0.52011 0.52757 0.54355 0.56924 RFO step: Lambda=-2.36785916D-07. 1 2 3 0.00179563 0.00000266 0.00000000 0.00000223 0.00000028 0.00000028 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 R42 R43 R44 R45 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 A75 A76 A77 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 D101 D102 3.42460 3.58876 2.58949 2.82989 2.67792 2.63199 2.71071 2.55687 2.58543 2.56487 2.55392 2.60369 2.70892 2.69272 2.70190 2.67957 2.67852 2.05508 2.88828 2.08861 2.08844 2.92014 2.09003 2.08999 2.90598 2.08335 2.08348 2.92169 2.09206 2.09212 2.66680 2.06387 2.66363 2.06347 2.08997 2.08642 2.08997 2.67072 2.07079 2.67354 2.07035 2.08989 2.08778 2.08985 2.06979 1.75905 2.05074 1.93112 2.07334 2.27872 1.85026 1.98075 2.05783 2.01738 1.84386 2.42194 2.24756 1.85712 2.17850 2.10473 2.06801 2.11044 2.10407 2.07492 2.10419 1.94241 2.08876 2.25201 1.85904 1.89247 1.89337 1.96387 1.96427 1.88844 2.08152 1.98020 2.22146 1.93853 1.90551 1.90526 1.92299 1.92306 1.86697 1.90512 1.87204 1.87266 1.95665 1.95651 1.89709 1.93693 1.91634 1.91687 1.91327 1.91333 1.86575 2.07986 2.08783 2.11549 2.08377 2.07923 2.12019 1.94361 1.93153 1.94376 1.88040 1.88146 1.88040 2.10948 2.07920 2.09450 2.10652 2.08123 2.09543 1.93994 1.93342 1.94039 1.88210 1.88351 1.88211 2.08255 2.10062 2.10002 -0.00010 -3.14123 3.12955 1.00588 -1.02977 0.00032 3.14133 -3.12910 1.03653 -1.01058 0.00036 3.14049 -3.14158 -0.00065 0.00169 -3.14056 -3.13407 0.00699 0.00573 -3.13640 0.00010 3.14151 3.14022 -0.00060 -3.13980 0.00126 3.13996 -0.00103 3.14061 -0.00048 3.14151 -0.00071 0.00068 -3.14154 -3.13946 0.00155 0.00102 -3.14115 -0.00049 3.14130 -3.14104 0.00075 3.14115 -0.00026 0.00011 -3.14131 -3.14106 0.00031 -0.00001 3.14137 -3.13909 -1.01512 1.02021 -1.06772 1.05625 3.09158 1.07141 -3.08781 -1.05248 1.05083 -3.14119 -1.04993 -1.06289 1.02828 3.11954 -3.11890 -1.02773 1.06353 3.14070 -1.02451 1.02230 -1.07088 1.04710 3.09391 1.06841 -3.09681 -1.05000 1.04702 3.13916 -1.05157 -1.07276 1.01938 3.11184 -3.11569 -1.02355 1.06891 -0.00007 -3.14141 3.14134 0.00000 -0.00013 3.14144 -3.14150 0.00007 -0.00006 3.14155 3.14127 -0.00030 0.00016 -3.14145 -3.14141 0.00017 0.00009 -0.00010 0.00001 0.00001 -0.00007 0.00011 0.00003 0.00005 -0.00006 0.00003 -0.00003 -0.00005 -0.00002 0.00002 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00007 -0.00008 -0.00002 -0.00003 0.00005 0.00004 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00002 0.00001 0.00007 -0.00005 -0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00036 0.00032 0.00034 0.00002 -0.00002 -0.00003 -0.00002 -0.00006 -0.00007 0.00012 0.00006 0.00015 -0.00016 -0.00007 0.00107 0.00099 0.00130 0.00123 -0.00005 0.00006 0.00010 0.00000 0.00004 0.00005 0.00000 0.00004 -0.00006 -0.00007 -0.00010 -0.00001 -0.00017 -0.00009 0.00003 -0.00001 0.00014 0.00010 0.00014 0.00002 0.00004 -0.00008 -0.00003 -0.00014 0.00004 -0.00007 0.00004 -0.00003 -0.00003 -0.00010 -0.00002 -0.00001 -0.00003 -0.00007 -0.00006 -0.00008 0.00005 0.00006 0.00004 0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00005 0.00010 0.00013 0.00008 -0.00013 -0.00011 -0.00015 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 -0.00003 -0.00003 0.00008 0.00008 0.00002 -0.00001 0.00009 0.00006 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00020 -0.00062 0.00000 0.00018 -0.00024 0.00028 0.00019 0.00008 -0.00015 0.00009 -0.00001 -0.00004 0.00000 0.00005 -0.00007 0.00004 0.00006 0.00001 0.00004 0.00000 0.00001 0.00009 -0.00003 -0.00003 0.00023 0.00000 0.00002 -0.00003 0.00000 -0.00002 0.00001 -0.00004 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00013 -0.00010 -0.00028 0.00012 0.00016 0.00038 -0.00005 -0.00002 -0.00001 0.00012 -0.00011 -0.00010 0.00004 0.00005 -0.00013 0.00015 -0.00002 0.00020 -0.00010 -0.00010 -0.00027 0.00015 0.00012 0.00011 -0.00003 -0.00007 0.00005 0.00004 -0.00010 -0.00002 -0.00003 0.00004 0.00008 -0.00008 -0.00007 -0.00001 -0.00001 0.00008 0.00033 0.00031 0.00020 -0.00037 -0.00034 -0.00007 -0.00001 -0.00012 -0.00024 0.00008 0.00019 0.00010 0.00002 -0.00007 0.00006 0.00007 -0.00010 0.00003 0.00003 0.00005 0.00002 -0.00001 -0.00008 -0.00002 0.00005 -0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00005 -0.00004 0.00001 -0.00004 0.00001 0.00003 0.00057 -0.00013 0.00149 0.00156 0.00138 -0.00017 0.00019 0.00001 -0.00009 0.00008 -0.00089 -0.00060 0.00027 0.00149 -0.00007 0.00115 -0.00149 -0.00133 -0.00113 -0.00098 -0.00009 0.00047 0.00116 -0.00026 -0.00047 0.00033 0.00046 0.00010 0.00050 -0.00026 -0.00102 0.00014 -0.00147 -0.00031 -0.00040 -0.00005 0.00025 0.00061 0.00099 0.00035 0.00037 -0.00026 0.00010 0.00017 -0.00006 0.00001 -0.00013 -0.00004 0.00002 0.00012 -0.00001 -0.00002 0.00000 0.00005 0.00004 0.00005 -0.00001 -0.00003 -0.00001 0.00010 0.00014 0.00017 0.00016 0.00020 0.00022 0.00007 0.00011 0.00013 0.00108 0.00109 0.00100 0.00145 0.00146 0.00137 0.00083 0.00084 0.00075 0.00047 0.00050 0.00052 0.00058 0.00061 0.00062 0.00030 0.00033 0.00034 0.00005 0.00012 -0.00002 0.00005 0.00002 0.00008 -0.00008 -0.00002 -0.00001 0.00002 -0.00008 -0.00005 -0.00003 -0.00006 -0.00009 -0.00012 0.00013 -0.00089 -0.00006 0.00020 -0.00040 0.00032 0.00015 0.00005 -0.00020 0.00014 0.00006 0.00000 -0.00010 0.00004 0.00000 0.00004 0.00004 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00031 0.00002 0.00005 -0.00007 0.00001 0.00000 0.00004 -0.00004 0.00004 0.00000 0.00004 0.00003 0.00004 0.00003 0.00002 0.00001 0.00001 0.00003 0.00002 0.00005 0.00003 -0.00012 -0.00014 -0.00011 0.00003 0.00008 0.00026 -0.00007 -0.00002 0.00001 0.00011 -0.00012 -0.00006 -0.00006 0.00012 -0.00011 0.00017 -0.00005 0.00023 -0.00019 -0.00005 -0.00021 0.00018 0.00002 0.00004 -0.00005 -0.00010 0.00008 0.00006 -0.00004 0.00002 -0.00003 0.00001 0.00006 -0.00008 -0.00007 0.00001 0.00001 0.00007 0.00033 0.00043 0.00031 -0.00040 -0.00042 -0.00019 0.00003 -0.00015 -0.00023 0.00009 0.00018 0.00008 -0.00001 -0.00003 0.00004 0.00005 -0.00009 0.00003 0.00005 -0.00001 0.00004 0.00000 -0.00007 -0.00001 0.00004 -0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00006 0.00004 0.00006 -0.00004 0.00002 -0.00002 0.00001 0.00001 0.00081 0.00010 0.00184 0.00188 0.00172 -0.00015 0.00017 -0.00002 -0.00012 0.00002 -0.00096 -0.00048 0.00033 0.00164 -0.00022 0.00109 -0.00043 -0.00034 0.00017 0.00025 -0.00014 0.00054 0.00126 -0.00027 -0.00044 0.00038 0.00046 0.00014 0.00045 -0.00033 -0.00112 0.00013 -0.00164 -0.00040 -0.00037 -0.00005 0.00039 0.00071 0.00113 0.00037 0.00041 -0.00035 0.00007 0.00003 -0.00002 -0.00006 -0.00010 -0.00006 -0.00001 0.00002 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00013 0.00015 0.00015 0.00018 0.00021 0.00021 0.00008 0.00010 0.00011 0.00105 0.00108 0.00095 0.00155 0.00159 0.00145 0.00070 0.00073 0.00060 0.00048 0.00050 0.00051 0.00058 0.00061 0.00062 0.00033 0.00035 0.00037 0.00002 0.00010 0.00006 0.00014 0.00004 0.00007 0.00001 0.00003 0.00001 0.00002 -0.00007 -0.00005 -0.00004 -0.00006 -0.00007 -0.00008 3.42473 3.58786 2.58942 2.83009 2.67753 2.63232 2.71086 2.55692 2.58523 2.56501 2.55398 2.60369 2.70883 2.69275 2.70191 2.67961 2.67855 2.05509 2.88831 2.08860 2.08845 2.92015 2.09001 2.08997 2.90629 2.08337 2.08353 2.92162 2.09207 2.09212 2.66684 2.06383 2.66368 2.06347 2.09000 2.08646 2.09001 2.67075 2.07081 2.67355 2.07036 2.08992 2.08780 2.08989 2.06982 1.75893 2.05059 1.93102 2.07336 2.27880 1.85051 1.98068 2.05781 2.01739 1.84398 2.42182 2.24750 1.85706 2.17862 2.10462 2.06818 2.11039 2.10431 2.07474 2.10414 1.94221 2.08894 2.25203 1.85908 1.89242 1.89326 1.96395 1.96433 1.88840 2.08154 1.98017 2.22147 1.93859 1.90542 1.90519 1.92301 1.92307 1.86705 1.90545 1.87248 1.87298 1.95625 1.95610 1.89691 1.93697 1.91619 1.91664 1.91336 1.91351 1.86583 2.07985 2.08780 2.11553 2.08382 2.07914 2.12022 1.94366 1.93152 1.94380 1.88040 1.88139 1.88039 2.10952 2.07918 2.09449 2.10650 2.08124 2.09545 1.93992 1.93336 1.94043 1.88216 1.88347 1.88213 2.08252 2.10063 2.10003 0.00071 -3.14113 3.13139 1.00776 -1.02805 0.00017 3.14150 -3.12912 1.03641 -1.01056 -0.00060 3.14001 -3.14126 0.00099 0.00147 -3.13947 -3.13450 0.00665 0.00589 -3.13615 -0.00005 -3.14113 3.14149 -0.00087 -3.14024 0.00164 3.14043 -0.00090 3.14106 -0.00080 3.14039 -0.00059 -0.00097 3.14124 -3.13983 0.00150 0.00141 -3.14044 0.00064 -3.14152 -3.14063 0.00040 3.14122 -0.00023 0.00009 -3.14137 -3.14116 0.00025 -0.00002 3.14139 -3.13912 -1.01515 1.02018 -1.06773 1.05623 3.09156 1.07144 -3.08778 -1.05245 1.05095 -3.14104 -1.04977 -1.06271 1.02848 3.11975 -3.11882 -1.02763 1.06364 -3.14144 -1.02343 1.02325 -1.06932 1.04868 3.09536 1.06911 -3.09607 -1.04939 1.04749 3.13966 -1.05106 -1.07217 1.01999 3.11246 -3.11536 -1.02319 1.06927 -0.00005 -3.14131 3.14140 0.00014 -0.00009 3.14151 -3.14149 0.00010 -0.00006 3.14157 3.14120 -0.00035 0.00012 -3.14151 -3.14147 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000021 0.007056 0.001796 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.273263e-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 R42 R43 R44 R45 1 1 2 2 3 3 3 4 5 5 6 6 7 7 7 10 10 11 12 12 12 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 22 23 13 15 9 12 4 8 10 11 8 13 9 13 8 9 11 17 18 24 14 25 26 19 27 28 16 29 30 22 31 32 20 33 21 34 35 36 37 23 38 23 39 40 41 42 43 1.8122 1.8991 1.3703 1.4975 1.4171 1.3928 1.4344 1.353 1.3682 1.3573 1.3515 1.3778 1.4335 1.4249 1.4298 1.418 1.4174 1.0875 1.5284 1.1052 1.1052 1.5453 1.106 1.106 1.5378 1.1025 1.1025 1.5461 1.1071 1.1071 1.4112 1.0922 1.4095 1.0919 1.106 1.1041 1.106 1.4133 1.0958 1.4148 1.0956 1.1059 1.1048 1.1059 1.0953 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A75 A76 A77 13 9 4 4 8 3 8 9 8 8 9 3 3 5 2 2 6 3 3 17 4 4 7 2 2 2 14 14 25 1 1 5 12 12 12 19 19 27 1 1 1 16 16 29 15 15 15 22 22 31 10 10 20 10 10 21 14 14 14 35 35 36 17 17 23 18 18 23 16 16 16 40 40 41 20 20 21 1 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 15 12 8 10 10 11 13 13 9 11 11 5 7 7 6 7 7 17 18 18 7 24 24 14 25 26 25 26 26 5 6 6 19 27 28 27 28 28 16 29 30 29 30 30 22 31 32 31 32 32 20 33 33 21 34 34 35 36 37 36 37 37 23 38 38 23 39 39 40 41 42 41 42 42 21 43 43 100.7862 117.4986 110.6452 118.7935 130.5612 106.0118 113.4888 117.9049 115.5876 105.6456 138.7668 128.7758 106.4052 124.819 120.5922 118.4885 120.9193 120.5544 118.8844 120.5612 111.2921 119.6774 129.0305 106.5153 108.4303 108.4819 112.5216 112.5443 108.1997 119.2625 113.4572 127.2804 111.0694 109.1775 109.1635 110.1795 110.1832 106.9697 109.1556 107.2602 107.2957 112.108 112.1 108.6954 110.9782 109.7982 109.8285 109.6222 109.6257 106.8999 119.1673 119.624 121.2088 119.3912 119.131 121.4777 111.3606 110.6684 111.3694 107.7392 107.7996 107.7389 120.8644 119.1297 120.006 120.6949 119.2459 120.0592 111.1501 110.7768 111.1763 107.8365 107.9173 107.8369 119.3211 120.3565 120.3224 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 D101 15 15 13 13 13 12 12 9 9 9 8 10 4 4 10 10 4 4 8 8 3 3 13 13 8 8 13 13 9 9 9 9 11 11 8 8 11 11 8 8 9 9 3 3 18 18 3 3 17 17 2 2 2 25 25 25 26 26 26 12 12 12 27 27 27 28 28 28 1 1 1 29 29 29 30 30 30 15 15 15 31 31 31 32 32 32 10 10 33 33 10 10 34 34 17 17 38 38 18 18 39 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 13 13 15 15 15 9 9 12 12 12 4 4 8 8 8 8 10 10 10 10 11 11 8 8 13 13 9 9 13 13 8 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-60.1564 -60.8992 58.9158 178.7363 -178.6998 -58.8848 60.9357 -180.051 -58.7002 58.5734 -61.3567 59.9942 177.2678 61.2153 -177.4339 -60.1603 59.9896 179.8606 -60.2506 -61.4645 58.4065 178.2952 -178.5158 -58.6449 61.2439 -0.0042 -179.9893 179.9854 0.0002 -0.0073 179.9913 -179.9947 0.004 -0.0035 179.9976 179.9816 -0.0173 0.0093 -179.9918 -179.9893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2730999999998 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8.602177 9.980721 5.357013 6.153741 6.494328 8.886550 7.588978 6.361428 8.778774 3.922694 7.411438 11.230182 7.827572 12.404884 7.294088 8.223192 3.448289 3.446186 13.746502 2.182115 2.183091 7.634855 1.095283 8.266344 11.306998 11.293287 12.413841 12.403578 6.709088 6.726662 8.914906 8.930090 4.357659 4.359016 13.908819 14.595072 13.899557 2.514828 2.516517 7.075527 8.533908 7.098198 0.000000 0.2628836 0.1448884 0.0937419 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= 262 262 262 262 262 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 16653 NPrTT= 83978 LenC2= 13567 LenP2D= 41138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 7.95D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 260 260 261 261 262 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1350.31783619561 -1350.37332429734 -0.055488101732 -1350.68782894618 -0.314504648844 -1350.68753100022 0.000297945966 -1350.73798361546 -0.050452615239 -1350.74333092026 -0.005347304799 -1350.74407359657 -0.000742676315 -1350.74412250515 -0.000048908584 -1350.74413143135 -0.000008926199 -1350.74434644898 -0.000215017624 -1350.74434622864 0.000000220341 -1350.74434669348 -0.000000464838 -1350.74434684743 -0.000000153959 -1350.74434687095 -0.000000023514 -1350.74434687187 -0.000000000916 -1350.74434687193 -0.000000000066 -1350.74434687193 -0.000000000002 -1350.74434687186 0.000000000075 -1350.74434687 18 1.345681133122e+03 -7.069463194972e+03 2.419828868386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.47648918e-01 4.27608004e-01 -2.23189026e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023392334 0.015919987 0.000278763 -0.005698828 -0.006432110 -0.000246125 -0.003029273 0.018119643 0.001314369 0.007028281 -0.025770368 -0.001713381 0.007382081 -0.013622244 0.000177674 -0.001043567 -0.011024489 -0.000219425 0.015937508 -0.000617551 0.000148037 -0.011082012 0.005638043 0.000327686 0.015915917 0.016526343 0.000709824 -0.015473161 -0.004137305 -0.001155606 -0.002709973 0.018632058 0.000228708 0.000813080 -0.012207848 -0.000357999 -0.001009355 -0.019163377 -0.000551790 -0.002240576 -0.002173131 -0.000052040 0.018567710 -0.003945416 -0.000607423 0.000133530 0.009986271 -0.000085126 -0.006224106 0.009854995 0.003253405 -0.008496908 -0.008272211 -0.001802077 -0.008530056 -0.001009007 -0.000141975 0.003965251 0.007427604 0.001932494 0.005672489 -0.006836955 -0.001969777 0.003587420 0.004457003 -0.000133678 0.011805398 0.000562232 -0.000074759 0.001514039 -0.006774272 -0.000134685 -0.002634953 0.002297188 0.000457794 -0.002609804 0.002369616 -0.000384665 0.000983414 0.003474669 0.000452588 0.000990607 0.003481830 -0.000243676 -0.003185759 0.001676422 0.000661751 -0.002535597 0.001712462 -0.000062998 0.000453220 -0.002480559 0.001007096 0.000427486 -0.002258711 -0.000771769 -0.002255923 -0.001806736 -0.001308861 -0.002608398 0.001197453 0.000561449 0.000074473 0.003555112 -0.004808623 -0.003965914 -0.002977550 -0.000126386 -0.000054528 0.003301945 0.004995054 0.001572255 0.003356902 0.001155196 0.001813280 -0.003046391 -0.000985475 0.002419853 -0.002636115 -0.005212923 0.000428655 0.005751490 -0.000074692 0.002326904 -0.002456282 0.005532625 0.004968175 0.000349362 0.000031422 0.025770368 0.006787653 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1350.75482242801 -1350.75483480488 -0.000012376871 -1350.75483410419 0.000000700686 -1350.75483498911 -0.000000884912 -1350.75483502067 -0.000000031562 -1350.75483502751 -0.000000006842 -1350.75483502855 -0.000000001044 -1350.75483502856 -0.000000000006 -1350.75483502862 -0.000000000060 -1350.75483503 9 1.345083170258e+03 -7.046021174426e+03 2.408448429785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.095793 -18.813615 -14.091058 -14.039697 -14.016475 -14.013020 -10.021913 -10.003709 -9.991286 -9.957726 -9.956618 -9.943169 -9.931691 -9.926743 -9.909330 -9.908985 -9.906642 -9.906410 -9.905846 -9.905424 -9.904632 -9.894405 -9.892250 -7.697125 -5.720271 -5.714777 -5.707043 -1.000252 -0.979143 -0.916307 -0.832548 -0.805785 -0.761671 -0.757837 -0.733445 -0.720339 -0.686823 -0.679366 -0.676856 -0.644443 -0.620791 -0.602386 -0.579644 -0.568864 -0.547443 -0.540884 -0.530707 -0.527112 -0.510919 -0.492629 -0.464375 -0.453885 -0.446180 -0.429955 -0.429382 -0.424114 -0.408819 -0.408040 -0.392711 -0.392311 -0.387179 -0.385171 -0.381105 -0.374004 -0.368298 -0.354335 -0.332291 -0.331140 -0.330554 -0.327235 -0.325705 -0.319904 -0.309854 -0.306318 -0.301812 -0.298559 -0.297148 -0.288150 -0.272588 -0.270900 -0.266647 -0.248155 -0.234530 -0.228352 -0.223130 -0.207433 -0.197371 -0.082500 -0.061404 -0.040519 -0.027414 -0.000870 0.001112 0.030155 0.040390 0.079742 0.084115 0.089188 0.091062 0.096239 0.106505 0.108863 0.112004 0.114841 0.120111 0.122113 0.130239 0.137415 0.144867 0.152129 0.152535 0.154002 0.156673 0.165778 0.170005 0.170530 0.172172 0.174059 0.178195 0.183521 0.187291 0.198781 0.200342 0.212060 0.213037 0.216702 0.221756 0.222063 0.226974 0.239240 0.240600 0.249364 0.260805 0.265967 0.270312 0.270871 0.271930 0.272116 0.273653 0.277596 0.285360 0.286340 0.295162 0.296707 0.302550 0.308108 0.312557 0.315163 0.316920 0.326063 0.329270 0.332939 0.340541 0.344843 0.346100 0.355190 0.363920 0.372853 0.376657 0.378234 0.388163 0.392509 0.397975 0.403861 0.406377 0.407003 0.417763 0.423571 0.433789 0.438889 0.441790 0.449537 0.458715 0.463827 0.467505 0.477297 0.482916 0.487040 0.519404 0.530993 0.534256 0.556206 0.561970 0.564604 0.565396 0.586199 0.598540 0.602754 0.620586 0.625994 0.629107 0.637585 0.651963 0.667827 0.673981 0.675737 0.708740 0.720663 0.730436 0.760099 0.766030 0.798356 0.823233 0.826004 0.837828 0.864078 0.869493 0.885606 0.896379 0.903859 0.928633 0.935453 0.937977 0.953401 0.957115 0.974635 0.986114 0.999882 1.002334 1.017026 1.020035 1.040346 1.040859 1.046277 1.076734 1.077695 1.092945 1.094182 1.097170 1.101646 1.110797 1.121874 1.125494 1.136810 1.140358 1.165768 1.184973 1.198275 1.219353 1.239932 1.262026 1.316361 1.349837 1.359812 1.396842 1.416586 1.447884 1.478119 1.517499 1.550505 1.775567 5.124347 5.139712 5.271115 7.469319 22.290602 22.355261 22.456566 22.489161 22.509064 22.555681 22.561818 22.572995 22.590105 22.595748 22.605348 22.633786 22.646529 22.650774 22.685436 22.729603 22.777490 31.459666 31.499444 31.526135 31.555954 41.539727 191.731009 121.095921 29.115503 22.044817 22.048113 22.044950 22.044884 15.955249 15.956473 15.953045 15.956176 15.958920 15.953178 15.950718 15.957191 15.955725 15.955803 15.956096 15.958525 15.954260 15.954007 15.957754 15.957823 15.957760 18.392348 17.452107 17.461000 17.471961 2.456735 1.912736 1.922902 2.134349 1.762554 1.818775 1.705843 1.574371 1.543801 1.813901 1.671453 1.691090 1.675624 1.592930 1.663102 1.614148 1.909424 1.547624 1.502686 1.514602 1.642045 1.420809 1.631001 1.729487 1.287954 1.084417 1.076694 1.573755 0.916989 1.417293 1.527816 1.351466 1.254227 1.317588 1.247205 1.197199 1.233150 1.175099 1.046157 1.511803 1.193520 1.433502 1.171756 1.568045 1.493470 1.259832 1.361361 1.770012 1.077864 1.077794 1.751462 1.599437 1.345029 2.045036 2.005896 1.889328 1.152331 1.946436 1.546969 1.761398 1.895841 1.812467 1.398610 1.749784 1.940860 1.928114 2.635237 2.120883 2.074433 1.176508 2.138999 1.506720 1.167287 1.823448 1.230353 1.173832 1.264276 1.304202 1.298067 1.146232 1.314828 1.344224 1.595249 1.281963 1.254691 1.412683 1.748052 0.871785 0.856377 1.483050 1.830304 1.809472 1.480937 1.595673 1.595175 1.544826 1.347581 1.368456 1.204643 1.575849 1.607075 1.123186 1.879107 1.678110 1.290294 1.525062 1.092155 1.184646 1.558360 1.321200 1.467304 1.399614 1.541472 1.531349 1.290871 1.312948 1.569881 1.297395 1.502660 1.679272 1.261668 1.521842 1.594586 1.195209 1.330650 1.853542 1.241013 1.916264 1.918693 2.353226 1.721861 1.455066 1.770823 2.124169 1.483622 2.267134 2.223240 1.463929 2.245288 2.218714 2.223770 2.482607 1.454007 2.390849 2.638063 2.683173 2.545213 2.451086 1.520881 2.402284 2.088715 1.630358 2.199408 3.036498 2.425266 2.562799 2.160484 2.836022 2.527721 2.164491 2.208357 2.976273 2.362749 2.011669 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 43 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|43 H 1S|2S 0.74108 1.22729 0.97852 1.00677 1.08915 0.84321 1.79422 1.79082 1.80975 0.21127 0.21174 0.20932 0.64972 0.60544 0.84133 0.44714 0.37775 0.90232 1.13235 0.85931 0.94915 0.89729 0.97085 1.18472 1.27231 0.15124 0.37701 0.45160 1.15925 0.83091 0.83069 0.75864 0.99091 0.92554 1.13852 0.15334 0.08913 0.40591 1.16009 0.83000 0.91359 0.82031 0.98545 0.92824 0.89973 0.04189 0.12277 0.30069 1.15965 0.83036 0.87493 0.75103 1.09314 0.95068 0.91563 0.17214 -0.06089 0.31206 1.15962 0.83043 0.87407 0.73578 1.06559 0.98651 0.91444 0.14681 -0.01334 0.32070 1.17418 0.81394 0.74422 0.45745 0.89989 0.90933 0.86307 -0.05060 -0.06716 0.25655 1.17427 0.81400 0.76533 0.26753 0.88026 0.87771 0.83426 0.07730 -0.05356 0.19831 1.17441 0.81391 0.78368 0.25012 0.84433 0.89481 0.78742 0.00191 0.09871 0.17958 1.17437 0.81406 0.76611 0.30897 0.79030 0.96401 0.82488 -0.08260 -0.17691 0.20696 1.17434 0.81406 0.76207 0.56553 0.87222 0.94252 0.79493 0.10866 0.15883 0.22026 1.17446 0.81412 0.75239 0.61333 0.73149 0.85896 0.97961 0.01370 0.08876 0.20800 1.17442 0.81418 0.77024 0.54277 0.86499 0.88828 0.79046 0.27998 0.02466 0.24092 1.17427 0.81426 0.72492 0.61272 0.84725 0.88499 0.93615 0.05068 0.13434 0.20596 1.17438 0.81416 0.72438 0.76320 0.76600 0.90253 0.95926 0.11868 0.08231 0.30103 1.17428 0.81428 0.72173 0.62115 0.87500 0.85068 0.93311 0.09483 0.08338 0.18026 1.17434 0.81404 0.75173 0.55524 0.93495 0.92955 0.76503 0.03813 0.15110 0.24251 1.17435 0.81406 0.75142 0.55554 0.92254 0.93769 0.76439 0.05574 0.19234 0.23399 1.17425 0.81440 0.72402 0.68607 0.87689 0.90553 0.92191 0.16102 0.19729 0.21687 1.17441 0.81412 0.75456 0.53508 0.91675 0.93500 0.75300 -0.00240 0.09865 0.24831 1.17442 0.81413 0.75532 0.52930 0.92024 0.93203 0.75165 0.01722 0.06252 0.24741 1.17426 0.81438 0.72521 0.68509 0.85976 0.91929 0.92109 0.12987 0.22581 0.21852 1.17441 0.81417 0.75513 0.53212 0.93853 0.90816 0.75850 0.14640 -0.02469 0.24700 0.51058 0.20804 0.51243 0.26153 0.51230 0.26097 0.51210 0.27089 0.51211 0.27090 0.50863 0.22402 0.50876 0.22453 0.51213 0.27169 0.51216 0.27187 0.50885 0.18615 0.51019 0.20128 0.51013 0.27617 0.51049 0.26266 0.51012 0.27612 0.51597 0.25962 0.51572 0.25557 0.51020 0.27715 0.51043 0.26525 0.51022 0.27714 0.51573 0.25534 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 43 S O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.263152 -0.245825 -0.282811 -0.002752 0.001278 -0.020613 -0.000883 0.164584 0.171105 0.409856 -0.413429 -0.234817 -0.390896 -0.385536 -0.605934 -0.348686 -0.356634 -0.402049 -0.678254 -0.227455 -0.204247 -0.673288 -0.249730 0.281380 0.226038 0.226730 0.217017 0.216990 0.267353 0.266710 0.216185 0.215971 0.304998 0.288529 0.213702 0.226853 0.213759 0.224410 0.228708 0.212648 0.224316 0.212646 0.228923 0.00000 -2.39982636e-01 4.44282983e-01 1.69700069e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6100 1.1293 0.0431 1.2842 -117.9144 -136.8424 -146.9858 9.3589 0.5064 0.5711 15.9998 -2.9282 -13.0716 9.3589 0.5064 0.5711 0.7492 -86.6841 -26.3411 57.1646 -65.0017 -8.2105 -1.6717 -34.1837 -7.5311 2.8564 -8416.9115 -5042.8946 -206.8895 -87.3311 -20.8578 40.7014 -88.2078 -26.8458 -107.3010 -2404.5061 -1699.1038 -950.2566 -29.9701 -4.6151 3.4496 0 -1350.754835 4.809E-9 4.389E-5 11.8954716,-2.1770335,-9.7184381,6.9581449,0.3765086,0.424567 C01 [X(C17H20N4O1S1)] -0.2399826 0.444283 0.01697 @ 0.000076221 0.000119391 0.000018942 -0.000006734 -0.000041249 -0.000004613 0.000054485 -0.000153837 0.000078702 0.000065008 0.000091154 -0.000029691 0.000040365 -0.000064793 0.000013129 0.000027416 0.000006756 0.000013681 0.000088169 -0.000036526 0.000073614 -0.000137881 0.000133650 -0.000103010 0.000002845 0.000047653 0.000014022 -0.000019634 0.000025791 0.000009480 -0.000101954 0.000006201 -0.000043411 -0.000031722 0.000018841 -0.000007913 -0.000058221 -0.000112728 -0.000044517 0.000026939 -0.000044431 -0.000000314 -0.000176459 -0.000123118 -0.000022245 0.000061831 0.000108434 0.000008071 0.000041840 0.000034394 0.000003312 0.000021888 -0.000020623 0.000002882 -0.000013211 0.000009418 -0.000002915 -0.000004956 -0.000026135 -0.000011324 -0.000003752 0.000004343 0.000002871 0.000001182 -0.000012810 -0.000006501 0.000000214 -0.000000471 -0.000001578 0.000013460 -0.000010628 0.000007202 0.000008927 0.000010336 0.000000976 0.000011044 0.000009772 0.000002165 -0.000002583 0.000016799 -0.000002955 -0.000003682 0.000014097 0.000000862 0.000021721 0.000027749 0.000000364 0.000015963 0.000018905 0.000015697 -0.000005456 -0.000022059 -0.000001380 -0.000000476 -0.000020228 0.000004507 -0.000002516 -0.000017433 -0.000001544 -0.000013887 0.000002352 -0.000000630 0.000000930 0.000007981 -0.000002405 0.000003346 -0.000002885 -0.000000086 0.000001017 0.000008764 0.000002129 0.000000474 0.000002785 0.000006915 -0.000004144 -0.000003106 -0.000004748 -0.000001245 -0.000004020 0.000000791 -0.000005932 -0.000001520 0.000006175 0.000005896 -0.000006304 0.000002909 0.000003263 -0.000000661 0.000002383 308.2730999999998 AuxInfo=1/0/N:19,22,14,16,23,20,21,17,18,12,15,11,10,7,8,9,13,4,5,6,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.2/rA:43SONN2N2N2C3C3C3C3C3CC3CCCC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;s3s5s7;s2s6s7;s3;s4s7;s2;s1s5s6;s12;s1;s15;s10;s10;s14;s17;s18;s16;s20s21;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000223750 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H20N4OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.2730999999998 0 1 AuxInfo=1/0/N:19,22,14,16,23,20,21,17,18,12,15,11,10,7,8,9,13,4,5,6,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.2/rA:43SONN2N2N2C3C3C3C3C3CC3CCCC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;s3s5s7;s2s6s7;s3;s4s7;s2;s1s5s6;s12;s1;s15;s10;s10;s14;s17;s18;s16;s20s21;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27247.inp" -scrdir="/scratch/" chk=000223750-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 000223750 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 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000197 0.000051 0.053987 0.016142 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.935322e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1941.7347804277 278 644 278 87 87 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 43 43 43 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 0 308.2730999999998 AuxInfo=1/0/N:19,22,14,16,23,20,21,17,18,12,15,11,10,7,8,9,13,4,5,6,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.2/rA:43SONN2N2N2C3C3C3C3C3CC3CCCC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;s3s5s7;s2s6s7;s3;s4s7;s2;s1s5s6;s12;s1;s15;s10;s10;s14;s17;s18;s16;s20s21;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.034518 0.000000 5.227970 4.664946 0.000000 6.282636 4.443479 1.417094 0.000000 2.744257 4.205015 2.489679 3.644657 0.000000 2.677753 2.364143 4.114368 4.636766 2.450714 0.000000 4.537559 2.402250 2.263309 2.297816 2.483234 2.415762 0.000000 3.977016 3.676101 1.392791 2.310803 1.368152 2.741720 1.433500 0.000000 3.952639 1.370298 3.582700 3.714258 2.834738 1.351474 1.424924 2.418619 0.000000 5.834430 6.078949 1.434444 2.454372 3.182476 5.275138 3.678439 2.568225 4.935974 0.000000 5.925016 3.164639 2.212833 1.353037 3.607152 3.824021 1.429786 2.281383 2.671888 3.563417 0.000000 5.118756 1.497513 6.006850 5.914409 5.078282 2.754482 3.765018 4.868815 2.452595 7.382708 4.657056 0.000000 1.812220 3.605877 3.628764 4.540063 1.357268 1.377814 2.728473 2.279093 2.338329 4.507765 4.113375 4.132217 0.000000 6.642853 2.424850 7.077845 6.723422 6.483280 4.251766 4.820233 6.091197 3.710032 8.498620 5.384141 1.528415 5.626513 0.000000 1.899089 6.458663 5.172268 6.477309 2.911936 4.143763 5.309377 4.271553 5.193510 5.295453 6.515999 6.814565 2.859863 8.340631 0.000000 2.808533 7.763921 6.690857 8.010591 4.445563 5.403752 6.808441 5.808010 6.568774 6.711574 8.044068 7.927257 4.239574 9.451039 1.537779 0.000000 5.321543 6.741318 2.477148 3.757577 3.046307 5.449020 4.432766 3.065296 5.459063 1.417970 4.686644 7.887220 4.385239 9.153386 4.372671 5.653368 0.000000 7.250555 7.029859 2.455794 2.801678 4.578058 6.541130 4.658947 3.799426 6.026055 1.417409 4.131981 8.423901 5.880452 9.403790 6.668530 8.043898 2.462423 0.000000 7.254692 3.818297 8.473180 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6.260165 6.792999 7.323868 8.438052 7.950335 4.532707 9.451132 2.178398 1.107103 6.320724 8.669759 9.911301 6.923053 9.101267 2.183093 8.328270 9.412271 7.633487 7.403240 10.024180 9.850818 3.110249 2.547461 1.778726 0.000000 4.278399 6.319871 2.702199 4.110591 2.276782 4.726965 4.185322 2.751854 4.974202 2.175876 4.768816 7.321857 3.531298 8.679069 3.284571 4.601730 1.092153 3.447168 9.849668 2.186673 3.922232 4.732239 3.451412 5.850048 7.294202 7.273226 8.853510 8.837822 2.800246 2.814228 5.256534 5.265288 0.000000 7.806492 6.842642 2.659100 2.408191 5.068938 6.731302 4.588938 4.048189 6.009459 2.169857 3.748515 8.300078 6.279115 9.129914 7.442221 8.877028 3.443613 1.091941 10.624237 3.918226 2.187802 9.057571 3.451577 4.297752 8.597683 8.595827 8.975477 8.976512 6.918097 6.946476 9.448684 9.470529 4.336448 0.000000 7.093551 4.165139 8.713863 8.555574 7.662105 5.253547 6.480797 7.572417 5.186875 10.084149 7.260264 2.805904 6.565749 2.203629 8.939876 9.790475 10.548396 11.112717 1.105963 11.947747 12.443435 11.275280 12.834958 7.102043 2.647191 3.197401 2.554539 3.115082 9.134678 9.309796 9.569874 9.734232 9.923991 10.947063 0.000000 8.348467 4.614707 9.271290 8.883645 8.572510 6.227633 7.013174 8.266881 5.864610 10.691556 7.535517 3.495764 7.598754 2.193455 10.158807 11.113340 11.322232 11.588699 1.104088 12.733385 12.967707 12.572597 13.504026 7.155446 3.837963 3.839332 2.530535 2.530385 10.379772 10.379836 11.011982 11.010428 10.805430 11.283652 1.785008 0.000000 7.076616 4.166578 8.709459 8.555565 7.651152 5.243526 6.478405 7.565883 5.182872 10.077960 7.262054 2.805629 6.553250 2.203742 8.922787 9.774499 10.537270 11.109877 1.105965 11.935965 12.438941 11.258863 12.826359 7.107992 3.194098 2.649149 3.115150 2.554951 9.291094 9.118683 9.719472 9.554233 9.909776 10.948000 1.787210 1.785007 0.000000 6.407295 8.787960 4.640696 5.870644 4.782793 7.228889 6.549869 5.141378 7.460275 3.430254 6.852486 9.829779 5.988172 11.170045 4.905860 5.726872 2.167458 3.922259 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13.908819 14.595073 13.899558 2.514829 2.516517 7.075527 8.533908 7.098198 0.000000 C17H20N4OS 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 0 308.2730999999998 AuxInfo=1/0/N:19,22,14,16,23,20,21,17,18,12,15,11,10,7,8,9,13,4,5,6,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.2/rA:43SONN2N2N2C3C3C3C3C3CC3CCCC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;s3s5s7;s2s6s7;s3;s4s7;s2;s1s5s6;s12;s1;s15;s10;s10;s14;s17;s18;s16;s20s21;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2628836 0.1448884 0.0937419 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= 16653 NPrTT= 83978 LenC2= 13567 LenP2D= 41138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 7.95D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 261 262 262 262 262 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1350.34135583138 -1350.38854204284 -0.047186211458 -1350.70407469345 -0.315532650609 -1350.70428664381 -0.000211950366 -1350.74929289589 -0.045006252077 -1350.75404168922 -0.004748793333 -1350.75478176200 -0.000740072777 -1350.75483104012 -0.000049278122 -1350.75483811536 -0.000007075236 -1350.75485565019 -0.000017534833 -1350.75485521821 0.000000431982 -1350.75485595687 -0.000000738661 -1350.75485610866 -0.000000151794 -1350.75485612488 -0.000000016213 -1350.75485612574 -0.000000000859 -1350.75485612586 -0.000000000125 -1350.75485612588 -0.000000000019 -1350.75485612596 -0.000000000083 -1350.75485613 18 1.345083118121e+03 -7.046021226973e+03 2.408448472298e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115335. IVT= 254284 IEndB= 254284 NGot= 939524096 MDV= 187267442 LenX= 187267442 LenY= 187189717 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= 38781 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762873884. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 6.98D+02 1.18D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 2.66D+02 3.77D+00. 129 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 1.76D+00 1.13D-01. 129 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 1.09D-03 2.61D-03. 95 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 3.11D-07 4.79D-05. 19 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 1.55D-11 3.71D-07. 2 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 2.49D-15 8.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 632 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.548 -5.000 294.188 0.279 0.424 114.444 602.100 -22.548 581.954 0.771 1.405 185.675 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4091.800S Sun Dec 3 05:59:45 2017 -88.09579 -18.81361 -14.09106 -14.03970 -14.01647 -14.01302 -10.02191 -10.00371 -9.99129 -9.95773 -9.95661 -9.94317 -9.93169 -9.92675 -9.90933 -9.90899 -9.90664 -9.90642 -9.90585 -9.90543 -9.90463 -9.89440 -9.89226 -7.69712 -5.72027 -5.71477 -5.70704 -1.00025 -0.97915 -0.91631 -0.83255 -0.80578 -0.76167 -0.75784 -0.73345 -0.72034 -0.68683 -0.67937 -0.67686 -0.64444 -0.62079 -0.60239 -0.57965 -0.56886 -0.54744 -0.54088 -0.53071 -0.52711 -0.51092 -0.49263 -0.46438 -0.45388 -0.44618 -0.42996 -0.42938 -0.42412 -0.40882 -0.40804 -0.39271 -0.39231 -0.38718 -0.38517 -0.38111 -0.37401 -0.36830 -0.35434 -0.33229 -0.33114 -0.33055 -0.32724 -0.32570 -0.31990 -0.30986 -0.30632 -0.30181 -0.29856 -0.29715 -0.28815 -0.27259 -0.27090 -0.26665 -0.24816 -0.23453 -0.22835 -0.22313 -0.20743 -0.19737 -0.08250 -0.06140 -0.04052 -0.02741 -0.00087 0.00111 0.03016 0.04040 0.07974 0.08412 0.08919 0.09106 0.09624 0.10650 0.10886 0.11200 0.11484 0.12011 0.12211 0.13024 0.13741 0.14487 0.15213 0.15254 0.15400 0.15667 0.16578 0.17000 0.17053 0.17217 0.17406 0.17819 0.18352 0.18729 0.19878 0.20034 0.21206 0.21303 0.21671 0.22176 0.22207 0.22696 0.23925 0.24060 0.24937 0.26081 0.26598 0.27030 0.27087 0.27193 0.27212 0.27365 0.27759 0.28535 0.28634 0.29516 0.29670 0.30255 0.30810 0.31256 0.31517 0.31692 0.32605 0.32927 0.33295 0.34054 0.34483 0.34610 0.35519 0.36393 0.37284 0.37666 0.37823 0.38817 0.39252 0.39797 0.40383 0.40637 0.40699 0.41775 0.42356 0.43378 0.43888 0.44179 0.44954 0.45871 0.46382 0.46750 0.47730 0.48290 0.48704 0.51942 0.53099 0.53425 0.55619 0.56196 0.56460 0.56538 0.58619 0.59853 0.60274 0.62057 0.62600 0.62910 0.63757 0.65195 0.66782 0.67399 0.67573 0.70873 0.72067 0.73043 0.76009 0.76603 0.79836 0.82324 0.82598 0.83784 0.86408 0.86949 0.88562 0.89638 0.90387 0.92864 0.93545 0.93797 0.95338 0.95711 0.97464 0.98614 0.99988 1.00233 1.01704 1.02004 1.04037 1.04086 1.04627 1.07673 1.07769 1.09294 1.09418 1.09717 1.10163 1.11080 1.12188 1.12550 1.13683 1.14036 1.16578 1.18497 1.19828 1.21936 1.23993 1.26203 1.31637 1.34984 1.35982 1.39682 1.41660 1.44789 1.47811 1.51750 1.55050 1.77557 5.12435 5.13970 5.27112 7.46933 22.29060 22.35526 22.45657 22.48916 22.50906 22.55568 22.56182 22.57299 22.59011 22.59575 22.60534 22.63378 22.64653 22.65077 22.68544 22.72960 22.77749 31.45966 31.49944 31.52614 31.55596 41.53974 191.73101 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 43 S O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.263101 -0.245823 -0.282889 -0.002743 0.001258 -0.020581 -0.000937 0.164634 0.171082 0.409862 -0.413414 -0.234799 -0.390846 -0.385565 -0.605863 -0.348711 -0.356582 -0.402066 -0.678249 -0.227461 -0.204246 -0.673375 -0.249725 0.281367 0.226039 0.226719 0.217021 0.216993 0.267355 0.266705 0.216192 0.215981 0.304991 0.288555 0.213702 0.226850 0.213758 0.224407 0.228706 0.212667 0.224343 0.212668 0.228917 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O N N N N C C C C C C C C C C C C C C C C C 0.263101 -0.245823 -0.282889 -0.002743 0.001258 -0.020581 -0.000937 0.164634 0.171082 0.409862 -0.132047 0.217959 -0.390846 0.048449 -0.071802 0.083462 -0.051591 -0.113510 -0.023938 -0.003055 0.024460 -0.023697 -0.020807 0.00000 -2.14445437e-01 4.57462169e-01 1.25787166e-03 3.54548229e+02 -5.00034071e+00 2.94188256e+02 2.78691572e-01 4.24387532e-01 1.14443963e+02 -3.9143 -0.0020 0.0003 0.0008 1.1321 2.9066 26.1101 26.9939 38.5700 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0234 26.9858 38.5697 48.5994 53.3852 58.9871 63.2030 74.6259 111.1884 113.3353 119.2899 137.4242 196.2639 198.1721 202.2767 214.1832 221.9771 226.1871 230.2547 274.1403 282.6777 312.7673 356.0860 359.2480 381.9752 410.0031 415.1807 444.2626 512.9240 555.0366 604.4884 615.4268 624.0707 662.5360 665.1903 671.2405 700.2307 701.4663 719.1389 748.4672 759.2694 765.2978 771.2295 781.0256 851.5297 856.1671 860.2386 875.3583 880.5508 888.1587 902.7449 927.3947 938.1684 966.7984 987.3783 990.9535 1000.6689 1016.8248 1032.9921 1050.5218 1050.7400 1061.7484 1078.5140 1094.9626 1107.8179 1130.5502 1140.7916 1149.6374 1171.8140 1188.6219 1216.6748 1216.7519 1225.9922 1252.5350 1271.9485 1279.2329 1285.5988 1292.1655 1301.6559 1322.2447 1334.7869 1339.7568 1345.0800 1381.4651 1387.3386 1390.5007 1396.9918 1400.7689 1425.3835 1445.9755 1449.4464 1469.3837 1474.7397 1477.6967 1477.9359 1480.1598 1485.5128 1490.4130 1491.9481 1514.0297 1578.8923 1596.3354 1613.7406 2978.4513 2981.8271 2990.0637 3001.6726 3010.6300 3030.3304 3037.8329 3047.3241 3071.5212 3076.3782 3080.4827 3086.2671 3090.4942 3108.6308 3129.1585 3141.0134 3160.9999 3178.3118 3189.3153 3234.6571 4.2963 4.3577 3.4532 3.9684 1.7332 4.1417 2.3851 2.1187 3.5643 5.1507 4.9479 3.7137 4.2422 4.1771 4.1543 1.4439 1.1183 3.7869 4.2899 4.7712 7.6616 4.3125 6.7409 5.6151 5.5832 2.9641 6.2606 6.5238 3.2978 10.3686 7.1548 6.6167 7.8824 9.1593 10.1354 7.5287 5.9883 2.0725 8.4655 1.0824 1.0767 9.7433 1.6943 4.8753 1.4490 1.2285 1.2027 3.9076 1.1518 6.1534 1.9051 2.5815 1.4106 6.4559 6.2323 1.3540 1.2994 4.2109 2.5160 2.8570 2.8524 1.1839 4.3282 1.7427 2.1899 2.4576 1.4407 2.6118 1.0533 1.1457 1.4485 2.1361 1.2691 1.3142 4.1949 1.1014 1.1011 3.6661 1.8600 1.5235 2.0534 2.7190 2.5465 2.7107 5.1064 1.2025 1.2555 6.0405 4.6865 1.1746 2.1396 1.0989 1.0506 1.0418 1.0599 1.0408 1.0850 1.1734 2.4239 7.0096 9.6919 6.9630 6.0386 1.0353 1.0361 1.0600 1.0607 1.0568 1.0569 1.1017 1.1015 1.1037 1.1014 1.0993 1.0990 1.1062 1.1084 1.0854 1.0908 1.0969 1.0959 1.0953 1.0981 0.0017 0.0019 0.0030 0.0055 0.0029 0.0085 0.0056 0.0070 0.0260 0.0390 0.0415 0.0413 0.0963 0.0967 0.1001 0.0390 0.0325 0.1141 0.1340 0.2113 0.3607 0.2486 0.5036 0.4270 0.4800 0.2936 0.6358 0.7586 0.5112 1.8820 1.5404 1.4765 1.8087 2.3688 2.6423 1.9986 1.7300 0.6008 2.5794 0.3573 0.3657 3.3621 0.5938 1.7522 0.6191 0.5306 0.5244 1.7641 0.5262 2.8599 0.9147 1.3081 0.7315 3.5553 3.5799 0.7834 0.7666 2.5652 1.5818 1.8577 1.8555 0.7864 2.9662 1.2310 1.5834 1.8508 1.1047 2.0339 0.8522 0.9537 1.2633 1.8633 1.1239 1.2148 3.9986 1.0619 1.0722 3.6066 1.8568 1.5694 2.1555 2.8755 2.7145 3.0479 5.7907 1.3699 1.4436 6.9832 5.6100 1.4470 2.6485 1.3979 1.3463 1.3403 1.3640 1.3435 1.4106 1.5357 3.1789 9.4670 14.2352 10.4544 9.2652 5.4111 5.4275 5.5837 5.6307 5.6436 5.7182 5.9904 6.0263 6.1348 6.1417 6.1464 6.1678 6.2252 6.3107 6.2617 6.3405 6.4578 6.5223 6.5641 6.7695 0.0033 0.9674 0.0134 0.2543 0.0266 0.6214 0.3685 0.0134 2.0740 0.8804 0.1155 0.1293 3.5604 0.5397 0.0770 0.0165 0.0003 0.0248 0.4181 1.7113 5.4322 5.9179 0.0186 9.5587 3.6223 0.0009 7.0161 0.7900 6.2794 0.3469 0.2378 0.6714 1.7736 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