Gaussian 09 GINC-KIMIK2027 CBGUSER 000066134 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 219.11496099999988 0 1 AuxInfo=1/0/N:10,11,16,14,15,12,13,7,8,5,6,9,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,15.1,16.4/rA:33P4O1NNCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s3s5;s4s6;s1;s5;s6;s9;s9;s12;s13;s14s15;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15436.inp" -scrdir="/scratch/" chk=000066134.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066134 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 31 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 2 3 4 9 5 7 6 8 7 10 17 8 11 18 19 20 21 22 12 13 23 24 25 26 27 28 14 29 15 30 16 31 16 32 33 1.5185 1.6681 1.6686 1.7662 1.454 1.4547 1.4539 1.4545 1.492 1.4823 1.082 1.492 1.4823 1.0817 1.0816 1.0818 1.0816 1.0818 1.3949 1.3949 1.0946 1.0954 1.0947 1.0947 1.0946 1.0953 1.3948 1.0863 1.3949 1.0858 1.3947 1.086 1.395 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 3 3 7 7 10 4 4 8 8 11 3 3 5 5 19 4 4 6 6 21 1 1 12 5 5 5 23 23 24 6 6 6 26 26 27 9 9 14 9 9 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 3 3 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 9 4 9 9 5 7 6 8 10 17 10 17 17 11 18 11 18 18 19 20 19 20 20 21 22 21 22 22 12 13 13 23 24 25 24 25 25 26 27 28 27 28 28 14 29 29 15 30 30 16 31 31 16 32 32 15 33 33 112.6508 112.6116 114.3377 104.6565 105.8771 105.9288 118.502 116.1926 118.4703 116.1755 121.0337 117.9877 119.6274 118.1921 111.7137 121.0392 118.3708 119.617 117.9456 111.623 115.4341 117.9518 119.1478 118.124 115.3805 115.4459 118.1891 119.1661 117.7722 115.4644 120.0181 119.9885 119.9933 110.2286 112.3886 110.1662 108.0227 107.9877 107.9076 110.1418 110.2434 112.385 107.995 107.9037 108.0331 120.0092 120.7135 119.2771 120.0013 120.7244 119.2743 119.9972 120.0065 119.9963 119.9947 120.0071 119.9982 120.0043 120.0029 119.9928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 9 9 2 2 3 3 9 9 2 2 3 3 4 4 1 1 1 1 1 1 1 1 10 10 17 17 3 3 3 7 7 7 17 17 17 11 11 18 18 4 4 4 8 8 8 18 18 18 1 1 13 13 1 1 12 12 9 9 29 29 9 9 30 30 12 12 31 31 13 13 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 5 5 7 7 6 6 8 8 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 7 5 7 5 7 6 8 6 8 6 8 12 13 12 13 12 13 10 17 19 20 11 18 21 22 19 20 19 20 23 24 25 23 24 25 23 24 25 21 22 21 22 26 27 28 26 27 28 26 27 28 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 33 -16.1587 54.3465 -138.8265 -68.3213 109.5003 -179.9945 -4.8289 65.6683 117.8643 -171.6384 -130.4996 -60.0024 -175.3777 4.5926 60.0052 -120.0244 -50.7722 129.1982 -145.6229 -1.654 140.0482 -2.1055 -145.6462 -1.1795 140.0599 -2.6168 -6.7069 142.0039 -148.6819 0.0289 -153.2725 -32.7147 87.6535 -83.5186 37.0393 157.4074 60.7212 -178.7209 -58.3527 -6.7098 141.5445 -148.0985 0.1557 87.9553 -152.9676 -32.3886 157.698 -83.2249 37.3541 -58.672 60.4051 -179.0159 179.9798 -0.1978 0.0094 179.8319 -179.9702 0.0663 0.0002 -179.9633 -0.0139 179.952 -179.8389 0.127 -0.0054 -179.9916 179.9587 -0.0275 0.0087 179.9909 -179.9572 0.0251 0.001 -179.9813 179.9872 0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 198 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= 9045 NPrTT= 44937 LenC2= 8377 LenP2D= 26964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.42D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00205 0.00261 0.00985 0.01025 0.01934 0.02139 0.02153 0.02155 0.02158 0.02158 0.02160 0.02161 0.02202 0.02264 0.02341 0.02682 0.02925 0.03084 0.03658 0.04042 0.04246 0.04510 0.05940 0.06004 0.06006 0.06089 0.06132 0.08512 0.08611 0.09335 0.10350 0.11132 0.12013 0.12449 0.12946 0.15317 0.15606 0.15935 0.15968 0.15995 0.15999 0.16001 0.16007 0.16013 0.16044 0.16060 0.16155 0.16827 0.17412 0.17697 0.18300 0.18898 0.19973 0.22001 0.22039 0.23971 0.24948 0.27706 0.28214 0.28465 0.29000 0.31296 0.32796 0.34198 0.34227 0.34284 0.34310 0.34352 0.34465 0.34624 0.34820 0.35268 0.35273 0.35280 0.35299 0.35386 0.35758 0.35783 0.35790 0.35825 0.35828 0.36471 0.36579 0.39634 0.41026 0.42324 0.42420 0.46492 0.46556 0.46686 0.47743 0.69512 RFO step: Lambda=-2.08666000D-08. 1 2 3 0.00203232 0.00000252 0.00000000 0.00000170 0.00000001 0.00000001 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 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 3.05784 3.39749 3.39266 3.49245 2.88310 2.87891 2.88141 2.87762 2.86587 2.86371 2.07913 2.86603 2.86372 2.07920 2.06909 2.07495 2.06885 2.07483 2.67271 2.67149 2.09016 2.08536 2.08792 2.08813 2.09023 2.08527 2.66971 2.06846 2.67080 2.07138 2.67506 2.07012 2.67326 2.07007 2.07111 2.02575 2.03295 1.98913 1.73983 1.82227 1.82204 2.03913 2.03464 2.05620 2.03165 2.02108 2.01747 2.13883 1.99939 2.02850 2.01981 2.02026 2.14079 1.99811 2.02739 1.98639 2.05560 2.09103 2.04175 2.02967 1.98573 2.05487 2.09218 2.04529 2.02736 2.10849 2.06071 2.11398 1.92916 1.92845 1.93314 1.89656 1.88993 1.88536 1.93287 1.93013 1.92846 1.89087 1.88394 1.89630 2.08009 2.09129 2.11180 2.08271 2.08054 2.11993 2.09684 2.09155 2.09479 2.09438 2.09249 2.09631 2.09836 2.09234 2.09248 -0.64932 0.53163 -2.84750 -1.66655 1.55575 2.73671 -0.64787 0.53838 1.54537 2.73163 -2.85769 -1.67144 -3.12276 0.01604 0.93266 -2.21172 -0.88592 2.25288 -2.42888 0.02979 2.46241 -0.00250 -2.43731 0.02148 2.43869 -0.02023 -0.02064 2.59435 -2.64246 -0.02747 -2.75876 -0.65881 1.42972 -1.54371 0.55624 2.64476 1.07013 -3.11310 -1.02458 -0.01961 2.59954 -2.64017 -0.02102 1.41831 -2.76853 -0.66827 2.63300 -1.55384 0.54642 -1.03765 1.05869 -3.12423 3.14131 0.00304 0.00259 -3.13568 -3.14098 -0.00219 -0.00218 3.13660 -0.00118 -3.14103 3.13706 -0.00280 0.00035 3.14060 -3.13837 0.00188 -0.00061 -3.14049 3.13924 -0.00064 0.00103 3.14091 -3.13922 0.00066 -0.00006 -0.00003 -0.00003 -0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00009 -0.00012 -0.00005 0.00012 -0.00009 0.00007 -0.00010 -0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00003 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00010 -0.00002 0.00007 0.00008 0.00000 -0.00002 -0.00013 -0.00001 -0.00002 0.00006 -0.00008 0.00001 0.00008 0.00002 -0.00001 -0.00009 -0.00003 0.00002 0.00001 0.00006 -0.00001 0.00004 0.00000 0.00011 -0.00012 0.00001 0.00013 0.00001 0.00007 -0.00014 0.00005 0.00001 -0.00006 -0.00006 0.00000 0.00004 -0.00001 0.00001 0.00002 -0.00003 0.00004 0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00004 -0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00230 -0.00237 -0.00227 -0.00234 -0.00228 -0.00235 0.00033 0.00035 0.00025 0.00027 0.00027 0.00028 -0.00017 -0.00012 -0.00008 -0.00003 -0.00016 -0.00011 0.00015 0.00003 0.00014 0.00030 0.00014 0.00008 0.00003 0.00010 0.00018 0.00013 0.00000 -0.00005 -0.00029 -0.00034 -0.00029 -0.00038 -0.00042 -0.00037 -0.00018 -0.00023 -0.00018 0.00018 0.00001 -0.00003 -0.00020 -0.00035 -0.00036 -0.00031 -0.00046 -0.00046 -0.00042 -0.00026 -0.00026 -0.00022 0.00022 0.00009 0.00017 0.00004 -0.00013 -0.00007 -0.00008 -0.00002 -0.00012 -0.00011 0.00001 0.00002 -0.00006 0.00000 -0.00012 -0.00006 -0.00001 0.00007 -0.00003 0.00006 0.00010 0.00002 0.00004 -0.00004 -0.00001 0.00000 -0.00004 0.00002 0.00008 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00001 -0.00006 -0.00002 -0.00001 0.00000 0.00005 0.00003 0.00007 -0.00004 0.00003 -0.00004 0.00000 0.00005 -0.00006 0.00006 0.00000 -0.00004 -0.00002 -0.00005 -0.00004 0.00007 0.00001 0.00000 -0.00012 0.00003 0.00002 0.00002 -0.00002 0.00002 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00070 -0.00073 -0.00076 -0.00079 -0.00073 -0.00076 -0.00031 -0.00028 -0.00028 -0.00025 -0.00034 -0.00032 0.00028 0.00035 0.00032 0.00039 0.00033 0.00040 0.00000 0.00003 0.00006 0.00014 0.00007 -0.00001 -0.00008 0.00003 -0.00005 0.00002 -0.00002 0.00005 0.00004 0.00004 0.00003 0.00006 0.00007 0.00005 0.00002 0.00002 0.00001 -0.00003 0.00012 -0.00008 0.00008 0.00008 0.00008 0.00007 0.00012 0.00012 0.00011 0.00017 0.00017 0.00017 -0.00016 0.00012 -0.00024 0.00005 0.00006 -0.00004 0.00013 0.00003 0.00017 0.00016 -0.00013 -0.00013 0.00005 -0.00006 0.00015 0.00004 0.00001 -0.00010 0.00001 -0.00009 -0.00012 -0.00001 -0.00001 0.00010 -0.00009 -0.00009 -0.00016 -0.00003 0.00019 -0.00010 0.00009 -0.00009 -0.00005 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00001 0.00003 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00011 0.00002 0.00009 0.00009 -0.00006 -0.00003 -0.00015 -0.00001 0.00003 0.00009 -0.00001 -0.00003 0.00011 -0.00002 -0.00001 -0.00005 -0.00009 0.00009 0.00001 0.00002 -0.00003 -0.00001 -0.00004 0.00018 -0.00011 0.00001 0.00001 0.00004 0.00008 -0.00012 0.00003 0.00003 -0.00006 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00004 0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00300 -0.00310 -0.00303 -0.00313 -0.00301 -0.00311 0.00003 0.00007 -0.00003 0.00001 -0.00008 -0.00003 0.00011 0.00023 0.00024 0.00036 0.00017 0.00029 0.00015 0.00007 0.00019 0.00044 0.00021 0.00006 -0.00005 0.00012 0.00013 0.00015 -0.00002 0.00000 -0.00026 -0.00030 -0.00027 -0.00031 -0.00035 -0.00032 -0.00016 -0.00020 -0.00017 0.00015 0.00013 -0.00011 -0.00013 -0.00027 -0.00028 -0.00024 -0.00034 -0.00035 -0.00030 -0.00008 -0.00009 -0.00005 0.00006 0.00022 -0.00007 0.00009 -0.00007 -0.00011 0.00005 0.00001 0.00004 0.00005 -0.00012 -0.00011 -0.00001 -0.00006 0.00004 -0.00002 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 0.00001 0.00004 0.00006 3.05775 3.39740 3.39249 3.49242 2.88329 2.87882 2.88150 2.87753 2.86582 2.86368 2.07914 2.86604 2.86371 2.07921 2.06911 2.07495 2.06887 2.07485 2.67273 2.67149 2.09018 2.08537 2.08791 2.08814 2.09023 2.08528 2.66970 2.06847 2.67080 2.07139 2.67506 2.07013 2.67327 2.07007 2.07111 2.02564 2.03297 1.98922 1.73992 1.82220 1.82200 2.03898 2.03463 2.05623 2.03174 2.02107 2.01744 2.13894 1.99937 2.02848 2.01976 2.02017 2.14088 1.99812 2.02741 1.98636 2.05559 2.09099 2.04192 2.02956 1.98574 2.05488 2.09223 2.04538 2.02724 2.10852 2.06074 2.11392 1.92914 1.92845 1.93315 1.89654 1.88994 1.88538 1.93284 1.93015 1.92848 1.89087 1.88391 1.89631 2.08012 2.09128 2.11178 2.08275 2.08055 2.11988 2.09685 2.09153 2.09480 2.09439 2.09247 2.09633 2.09834 2.09235 2.09250 -0.65232 0.52853 -2.85053 -1.66968 1.55275 2.73360 -0.64785 0.53845 1.54534 2.73165 -2.85777 -1.67147 -3.12265 0.01627 0.93290 -2.21136 -0.88576 2.25317 -2.42873 0.02986 2.46260 -0.00206 -2.43711 0.02154 2.43864 -0.02011 -0.02051 2.59450 -2.64248 -0.02747 -2.75902 -0.65910 1.42946 -1.54403 0.55588 2.64444 1.06997 -3.11331 -1.02475 -0.01946 2.59967 -2.64028 -0.02115 1.41803 -2.76881 -0.66851 2.63266 -1.55419 0.54611 -1.03773 1.05860 -3.12428 3.14137 0.00326 0.00253 -3.13559 -3.14105 -0.00231 -0.00214 3.13661 -0.00114 -3.14098 3.13694 -0.00291 0.00035 3.14054 -3.13833 0.00186 -0.00061 -3.14052 3.13923 -0.00068 0.00101 3.14092 -3.13918 0.00073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000008 0.008230 0.002032 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.721475e-08 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 1 1 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 2 3 4 9 5 7 6 8 7 10 17 8 11 18 19 20 21 22 12 13 23 24 25 26 27 28 14 29 15 30 16 31 16 32 33 1.6181 1.7979 1.7953 1.8481 1.5257 1.5235 1.5248 1.5228 1.5166 1.5154 1.1002 1.5166 1.5154 1.1003 1.0949 1.098 1.0948 1.098 1.4143 1.4137 1.1061 1.1035 1.1049 1.105 1.1061 1.1035 1.4127 1.0946 1.4133 1.0961 1.4156 1.0955 1.4146 1.0954 1.096 -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 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 2 2 2 3 3 4 1 1 1 1 3 3 7 7 10 4 4 8 8 11 3 3 5 5 19 4 4 6 6 21 1 1 12 5 5 5 23 23 24 6 6 6 26 26 27 9 9 14 9 9 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 3 3 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 9 4 9 9 5 7 6 8 10 17 10 17 17 11 18 11 18 18 19 20 19 20 20 21 22 21 22 22 12 13 13 23 24 25 24 25 25 26 27 28 27 28 28 14 29 29 15 30 30 16 31 31 16 32 32 15 33 33 116.0667 116.4796 113.9687 99.6849 104.4082 104.3949 116.8335 116.5764 117.8115 116.4049 115.7995 115.5926 122.5457 114.5565 116.2243 115.7263 115.7524 122.6585 114.4833 116.1609 113.8118 117.7775 119.8074 116.9834 116.2914 113.7737 117.7351 119.8733 117.1867 116.1591 120.8076 118.07 121.1221 110.5327 110.492 110.7605 108.665 108.285 108.0231 110.7451 110.5883 110.4926 108.3388 107.9417 108.6498 119.1805 119.8219 120.9974 119.3307 119.2062 121.4628 120.1401 119.8369 120.0229 119.9993 119.8909 120.1097 120.227 119.8823 119.8905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 9 9 2 2 3 3 9 9 2 2 3 3 4 4 1 1 1 1 1 1 1 1 10 10 17 17 3 3 3 7 7 7 17 17 17 11 11 18 18 4 4 4 8 8 8 18 18 18 1 1 13 13 1 1 12 12 9 9 29 29 9 9 30 30 12 12 31 31 13 13 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 5 5 7 7 6 6 8 8 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 7 5 7 5 7 6 8 6 8 6 8 12 13 12 13 12 13 10 17 19 20 11 18 21 22 19 20 19 20 23 24 25 23 24 25 23 24 25 21 22 21 22 26 27 28 26 27 28 26 27 28 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 -37.2034 30.4603 -163.1498 -95.4861 89.1381 156.8018 -37.1204 30.8471 88.5435 156.511 -163.7339 -95.7663 -178.921 0.9193 53.4376 -126.7221 -50.7597 129.0806 -139.1648 1.7067 141.0859 -0.1432 -139.6477 1.2305 139.7269 -1.159 -1.1823 148.6454 -151.4018 -1.5741 -158.0652 -37.7468 81.9169 -88.4483 31.8701 151.5338 61.314 -178.3676 -58.7039 -1.1233 148.9427 -151.2705 -1.2046 81.2631 -158.6253 -38.2893 150.8598 -89.0287 31.3074 -59.4529 60.6587 -179.0053 179.984 0.1742 0.1486 -179.6612 -179.9649 -0.1257 -0.1251 179.7141 -0.0675 -179.9677 179.74 -0.1602 0.0203 179.9432 -179.8152 0.1077 -0.0349 -179.9369 179.8651 -0.0369 0.0589 179.9608 -179.8639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 219.11496099999988 AuxInfo=1/0/N:10,11,16,14,15,12,13,7,8,5,6,9,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,15.1,16.4/rA:33P4O1NNCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s3s5;s4s6;s1;s5;s6;s9;s9;s12;s13;s14s15;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.518512 0.000000 1.668097 2.653192 0.000000 1.668633 2.653045 2.641105 0.000000 2.685422 2.973215 1.454015 3.885312 0.000000 2.685353 2.950303 3.730318 1.453894 4.709450 0.000000 2.653435 3.148988 1.454672 3.196715 1.491981 3.858008 0.000000 2.653474 3.246019 3.992724 1.454452 5.187090 1.491978 4.601661 0.000000 1.766245 2.763356 2.741207 2.742561 3.750061 3.929356 4.102188 3.191151 0.000000 3.990073 4.376218 2.556064 5.179899 1.482258 6.118918 2.570922 6.516400 4.681051 0.000000 3.990360 4.313513 4.682652 2.556096 5.634093 1.482334 4.484448 2.570849 5.256362 6.967481 0.000000 2.744187 4.031355 3.259522 3.181273 4.457094 4.535041 4.649821 3.612676 1.394924 5.149359 5.647123 0.000000 2.743752 3.095957 3.807748 3.875447 4.475530 4.813058 5.111114 4.018736 1.394883 5.329310 6.242415 2.415963 0.000000 4.043475 5.178422 4.551727 4.496280 5.624417 5.780905 5.975560 4.678326 2.416125 6.132417 6.891193 1.394847 2.789844 0.000000 4.043209 4.488790 4.959206 5.011500 5.639167 6.001460 6.341246 4.998484 2.416078 6.284445 7.386889 2.789705 1.394945 2.416057 0.000000 4.556058 5.363255 5.263304 5.264300 6.131981 6.414297 6.708357 5.277528 2.789813 6.640465 7.669752 2.415817 2.416119 1.394738 1.395024 0.000000 2.804820 2.527989 2.182058 4.183022 1.081973 4.807361 2.218545 5.315043 3.882809 2.134113 5.856351 4.858250 4.312963 5.971004 5.536531 6.259255 0.000000 2.811023 2.485868 3.926412 2.185959 4.621379 1.081683 3.922305 2.215545 4.195859 6.092979 2.132853 5.069599 4.850398 6.302172 6.127200 6.755542 4.486649 0.000000 3.533770 4.204284 2.153447 3.797562 2.228856 4.484593 1.081588 5.237823 4.838934 2.775952 4.838945 5.133854 5.955205 6.429960 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74216 1.22741 0.95289 1.02634 1.02336 0.25849 1.83385 1.83170 1.83293 0.16358 0.16516 0.16414 0.62953 0.58924 0.60693 0.35711 0.30826 0.18492 1.13248 0.85924 0.94201 1.01508 1.18095 1.18454 1.03580 0.46154 0.47471 0.35393 1.15949 0.83050 0.84026 0.89082 0.95932 0.94549 1.12906 0.17938 0.11973 0.36715 1.15947 0.83055 0.83722 0.89561 0.96631 0.90921 1.16334 0.20000 0.07218 0.40900 1.17422 0.81420 0.75346 0.46846 0.86227 0.83760 0.94836 0.06644 -0.03543 0.14483 1.17422 0.81419 0.75365 0.47347 0.86060 0.84441 0.94373 -0.02341 0.07610 0.12515 1.17421 0.81423 0.75130 0.58475 0.80147 0.92046 0.96079 0.07897 0.17459 0.19848 1.17420 0.81425 0.74970 0.59027 0.91751 0.81174 0.95407 0.13575 0.10461 0.22961 1.17422 0.81393 0.73720 0.56441 0.92676 0.81687 0.93867 -0.06464 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15.7648 6.4002 3.2221 -34.6614 2.8190 -1.1981 -6.1439 -2672.8099 -1934.8688 -562.0160 -19.3800 -7.1429 -11.7785 13.7344 10.2990 0.9361 -829.9254 -549.8503 -426.1446 -5.9871 -0.9832 -12.0843 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 0 219.11496099999988 AuxInfo=1/0/N:10,11,16,14,15,12,13,7,8,5,6,9,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,15.1,16.4/rA:33P4O1NNCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s3s5;s4s6;s1;s5;s6;s9;s9;s12;s13;s14s15;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.618138 0.000000 1.797876 2.899559 0.000000 1.795317 2.903816 2.746185 0.000000 2.834850 3.322432 1.525671 4.168124 0.000000 2.846490 3.350067 3.567871 1.524777 4.843356 0.000000 2.829145 3.276312 1.523455 3.631253 1.516554 3.875364 0.000000 2.823746 3.281416 4.139484 1.522769 5.439160 1.516640 4.822912 0.000000 1.848125 2.909238 2.881230 2.878967 3.696701 4.296122 4.264197 3.761876 0.000000 4.089980 4.769461 2.576166 5.303918 1.515411 6.096212 2.658786 6.697729 4.503120 0.000000 4.100138 4.798428 4.363461 2.574380 5.686096 1.515416 4.535717 2.660300 5.432373 6.749354 0.000000 2.844878 4.205401 3.332747 3.307613 4.286542 4.829898 4.851279 4.340214 1.414335 4.728067 5.662026 0.000000 2.805865 3.179179 3.993941 4.009303 4.449476 5.290781 5.207637 4.548450 1.413690 5.247526 6.574040 2.462870 0.000000 4.154197 5.346717 4.649615 4.631656 5.409202 6.154344 6.159049 5.490544 2.438154 5.631326 6.964594 1.412749 2.833920 0.000000 4.129230 4.588084 5.143960 5.155542 5.540216 6.521997 6.443783 5.656961 2.439969 6.073850 7.722543 2.837108 1.413325 2.453831 0.000000 4.660918 5.501338 5.410719 5.408698 5.949963 6.889099 6.848759 6.059206 2.813131 6.241754 7.890883 2.451131 2.449072 1.415579 1.414630 0.000000 2.878556 2.874743 2.233466 4.487856 1.100229 5.149814 2.212987 5.567331 3.654786 2.231700 6.204130 4.527183 4.070627 5.555782 5.193446 5.839017 0.000000 2.902629 2.919157 3.557098 2.234584 4.566398 1.100268 3.495863 2.212217 4.604314 5.937324 2.230994 5.368363 5.455441 6.719943 6.790514 7.333835 4.743700 0.000000 3.710444 4.310512 2.206047 4.157970 2.269270 4.255360 1.094913 5.393462 5.080406 2.894730 4.556633 5.445199 6.141844 6.748895 7.321748 7.582738 3.148679 3.965327 0.000000 2.909974 2.837010 2.255151 3.684270 2.239795 3.609170 1.098014 4.586856 4.581637 3.568336 4.420543 5.398510 5.369855 6.728417 6.706822 7.291870 2.472253 2.947148 1.862658 0.000000 3.698557 4.309172 4.946604 2.204880 6.334069 2.269977 5.742402 1.094789 4.287178 7.495120 2.898233 4.599689 5.073839 5.601787 5.996627 6.226221 6.526400 3.148164 6.222603 5.597636 0.000000 2.902828 2.837378 4.479269 2.253999 5.582217 2.242172 5.090792 1.097954 3.795232 6.938713 3.572065 4.655284 4.258578 5.721796 5.406161 6.042236 5.492516 2.474478 5.818532 4.692220 1.861165 0.000000 4.960292 5.387293 3.491495 6.234558 2.166941 6.890454 3.166956 7.573808 5.469287 1.106064 7.537944 5.789958 6.078119 6.648100 6.900945 7.157246 2.602964 6.597304 3.306366 3.923682 8.429140 7.748708 0.000000 4.415672 5.336951 2.700524 5.298569 2.164509 6.051299 2.800646 6.770492 4.868919 1.103526 6.466699 4.838106 5.822822 5.775311 6.620479 6.598394 3.128003 6.015031 2.652817 3.855705 7.478776 7.176893 1.795103 0.000000 4.264329 5.016608 3.027440 5.580547 2.168919 6.585037 3.526767 6.967202 4.207891 1.104877 7.322688 4.312157 4.807726 4.986079 5.420301 5.498727 2.590300 6.523655 3.884954 4.394470 7.701248 7.167062 1.791916 1.786898 0.000000 4.274466 5.047852 4.072544 3.020198 5.289295 2.168817 4.022448 3.525625 5.691447 6.222766 1.104993 5.857092 6.916815 7.202715 8.085865 8.208749 5.944048 2.593651 3.810638 4.030320 3.884835 4.396616 6.946731 5.829081 6.901658 0.000000 4.972582 5.421468 5.334024 3.491945 6.572793 2.167679 5.332802 3.173545 6.367101 7.697540 1.106103 6.681171 7.417857 7.965743 8.591586 8.832434 7.022253 2.599021 5.334645 5.049141 3.317479 3.933207 8.422621 7.440619 8.320559 1.792649 0.000000 4.421574 5.357898 4.726016 2.701564 6.167293 2.164487 5.174215 2.800491 5.432460 7.107511 1.103480 5.417301 6.626710 6.614806 7.634175 7.628348 6.740696 3.127606 5.171639 5.225817 2.653250 3.856334 7.988927 6.744261 7.567372 1.786031 1.794927 0.000000 2.974376 4.533584 3.067505 3.017998 4.224213 4.480135 4.558803 4.234272 2.176743 4.583429 5.056949 1.094581 3.449283 2.187858 3.931591 3.449271 4.712330 5.126012 4.959586 5.214035 4.430474 4.786512 5.686367 4.449800 4.327277 5.145458 6.123938 4.729372 0.000000 2.897655 2.669256 4.227420 4.252679 4.502480 5.309551 5.195577 4.595322 2.170776 5.483466 6.717396 3.446491 1.096128 3.929792 2.194576 3.452078 3.900431 5.274760 6.221276 5.150268 5.258071 4.075298 6.187008 6.182584 5.161576 7.085576 7.461551 6.923626 4.339717 0.000000 5.020890 6.328805 5.305234 5.278019 6.103755 6.784513 6.816140 6.174395 3.432652 6.137447 7.408797 2.176205 3.929375 1.095461 3.445638 2.180752 6.381779 7.446139 7.274999 7.481312 6.154385 6.534565 7.165787 6.122777 5.465502 7.601819 8.429356 6.930504 2.521514 5.025244 0.000000 4.983046 5.165053 6.059291 6.077326 6.307533 7.367026 7.266567 6.434068 3.434176 6.843926 8.637392 3.932536 2.177281 3.446354 1.095432 2.180807 5.814525 7.557387 8.197258 7.445457 6.780994 6.038138 7.576825 7.486589 6.154236 9.038928 9.455183 8.588587 5.027018 2.531396 4.350293 0.000000 5.756864 6.560869 6.459993 6.457823 6.939523 7.939783 7.898138 7.055868 3.909113 7.108032 8.905393 3.442646 3.441273 2.179671 2.178906 1.095982 6.816247 8.412072 8.609710 8.366268 7.140556 7.028752 7.988588 7.453193 6.277278 9.235510 9.843221 8.581516 4.355179 4.360208 2.509729 2.510340 0.000000 0.5753615 0.3738196 0.2816140 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 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 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= 9045 NPrTT= 44937 LenC2= 8326 LenP2D= 26532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.09D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -991.889874203605 -991.802513955562 0.087360248042 -992.135674858858 -0.333160903296 -992.291169707422 -0.155494848564 -992.343409805759 -0.052240098337 -992.348431564973 -0.005021759214 -992.349083651966 -0.000652086993 -992.349210938845 -0.000127286879 -992.349218499251 -0.000007560407 -992.348984458191 0.000234041061 -992.348982151744 0.000002306447 -992.348985738933 -0.000003587189 -992.348985737305 0.000000001628 -992.348985787084 -0.000000049779 -992.348985790444 -0.000000003360 -992.348985790806 -0.000000000363 -992.348985790828 -0.000000000022 -992.348985790872 -0.000000000044 -992.348985791 18 9.899134125880e+02 -4.870073338465e+03 1.616470843440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.17942418e-01 2.62591021e-01 5.37355439e-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 15 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.035379890 -0.005814079 0.022476890 0.022318790 -0.003354033 -0.094528518 -0.014920106 -0.015546221 0.043397742 0.012477845 0.003581571 0.046257353 0.011959065 -0.025077049 -0.013443883 0.018482154 0.022507196 -0.012724554 0.030065510 -0.000872056 0.003849913 -0.012693322 0.025881426 -0.005262755 -0.017862730 0.001695302 0.003896284 -0.011277201 -0.011618099 0.009449565 0.012897582 -0.001091983 0.013418638 0.001659961 0.001030227 0.013240026 0.000694799 -0.001129371 -0.013078820 -0.002629340 0.001542125 0.010577302 -0.006793996 -0.000563994 -0.007666591 -0.012366392 0.000744757 0.000771367 0.001864096 0.008970186 -0.012010328 -0.005621387 -0.006975220 -0.012546099 0.004566741 -0.002518347 0.007789235 0.007470519 0.005366455 -0.006853539 -0.002362576 0.006823567 0.006117948 -0.007424786 0.001861894 -0.008540877 0.004788981 -0.004100284 -0.003130881 -0.000175571 0.000593158 0.005688235 -0.006608409 -0.004725772 -0.000687600 0.007657627 -0.002996396 0.001756966 0.001855774 0.005412852 -0.004037772 -0.001700026 0.000705269 0.005502676 0.005534145 -0.000413785 0.003767517 0.006079835 -0.000605783 -0.005189362 -0.002105181 0.000706432 0.005997099 -0.003717802 -0.000421224 -0.005207015 -0.006734709 0.000401279 0.000953836 0.094528518 0.015191525 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -992.394330956751 -992.394355673520 -0.000024716769 -992.394355121590 0.000000551930 -992.394355866045 -0.000000744455 -992.394355857259 0.000000008786 -992.394355879844 -0.000000022585 -992.394355880112 -0.000000000268 -992.394355880081 0.000000000031 -992.394355880125 -0.000000000044 -992.394355880 9 9.880638798401e+02 -4.781888789276e+03 1.573724648430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.448915 -18.716362 -14.010142 -14.009606 -9.942873 -9.942552 -9.931798 -9.930467 -9.924700 -9.917742 -9.917163 -9.916929 -9.915455 -9.915430 -9.890869 -9.890299 -6.422283 -4.638921 -4.638256 -4.637070 -0.896269 -0.874439 -0.842859 -0.785225 -0.699507 -0.683904 -0.670575 -0.662503 -0.628138 -0.578091 -0.557035 -0.552596 -0.529602 -0.525576 -0.501724 -0.474295 -0.468847 -0.430676 -0.414110 -0.406556 -0.401228 -0.391803 -0.381686 -0.374773 -0.371179 -0.360642 -0.357600 -0.344560 -0.336060 -0.329227 -0.324259 -0.315455 -0.310009 -0.299549 -0.295872 -0.280380 -0.274617 -0.241762 -0.236465 -0.231737 -0.225539 -0.203446 -0.193774 -0.060369 -0.045880 0.001181 0.039882 0.041273 0.045772 0.061908 0.071629 0.093657 0.094933 0.101366 0.105702 0.111438 0.117117 0.122756 0.127937 0.129090 0.135090 0.140561 0.141434 0.158109 0.159987 0.162689 0.164951 0.172571 0.174707 0.184367 0.189183 0.195611 0.210676 0.221722 0.227892 0.241096 0.250350 0.254392 0.257455 0.266148 0.267645 0.274157 0.280060 0.283626 0.292427 0.307119 0.315856 0.329101 0.331556 0.337665 0.343223 0.349318 0.350638 0.354731 0.360373 0.371096 0.380252 0.383341 0.391246 0.398165 0.403624 0.409796 0.421279 0.429411 0.438477 0.446959 0.457997 0.464767 0.470864 0.481907 0.493273 0.527662 0.546106 0.565052 0.585093 0.590225 0.602855 0.613353 0.637398 0.654928 0.672472 0.686824 0.725635 0.731840 0.750682 0.786936 0.795813 0.807258 0.817058 0.839452 0.877891 0.893674 0.901836 0.909267 0.926045 0.928467 0.947089 0.961370 0.985579 1.013393 1.017887 1.043907 1.053103 1.060455 1.071746 1.086791 1.087567 1.093609 1.116854 1.156530 1.180187 1.185750 1.214252 1.220322 1.247498 1.300918 1.316270 1.319881 1.360009 1.365420 1.480509 1.676888 4.785397 4.818393 4.866781 6.414502 22.316851 22.435580 22.438559 22.539211 22.547194 22.588032 22.592678 22.633553 22.638494 22.642121 22.669708 22.767320 31.480187 31.506820 41.547186 166.809543 106.132196 29.119670 22.047055 22.046989 15.958497 15.958526 15.957131 15.957179 15.953666 15.956246 15.954682 15.955019 15.955870 15.956063 15.956685 15.956671 15.603282 14.666556 14.670238 14.670128 1.869577 1.730565 2.551056 1.521545 1.716195 1.618066 1.588324 1.458790 1.676806 1.672965 1.543404 1.492499 1.423580 1.422072 1.432047 1.045319 1.170393 1.384955 1.318039 1.317342 1.225859 1.373735 1.183030 1.099400 1.043331 1.231583 1.123836 1.845973 1.002804 1.239086 1.208347 1.433863 1.370648 1.489673 1.544614 1.562092 1.585041 1.431722 1.238637 1.505246 1.929800 2.004990 1.972741 1.476541 1.390276 2.802764 2.042980 2.074236 1.853626 1.411450 1.770324 1.560524 1.490445 1.492814 1.308467 1.208311 1.350709 1.245253 1.204232 1.336760 1.521518 1.300059 1.312676 1.251775 1.420957 1.146376 1.190944 1.093363 1.016904 1.230028 1.335508 0.885797 0.964331 0.976878 1.130481 1.482859 1.417527 1.337448 1.302061 1.352569 1.297869 1.511267 1.503858 1.458049 1.442819 1.606653 1.496161 1.656279 1.591644 1.711157 1.750620 1.766680 1.604855 2.045281 1.811770 1.691843 1.603965 1.871113 2.193270 2.081872 1.878946 2.114647 1.947856 1.921487 2.292785 2.361078 2.197598 2.071507 1.761976 1.887716 2.283778 1.935424 2.113405 2.448412 2.221761 2.132496 1.941751 3.438891 2.051818 2.240588 2.225031 2.082620 2.714944 2.313799 2.522185 2.758027 2.757820 2.463473 2.428111 2.549519 2.812759 2.972280 2.896371 2.774347 2.915694 2.800366 3.009635 3.000536 2.871443 2.883304 2.846728 2.973578 2.860784 2.736786 2.579463 2.606652 2.591505 2.670981 2.601666 2.622387 2.711606 2.705703 2.657988 2.558081 2.735480 2.912624 3.245280 2.959973 3.703345 3.540661 2.914251 5.049119 11.484070 11.545930 11.496476 25.559201 57.407368 57.415938 57.415352 57.407496 57.406143 57.391971 57.392353 57.389917 57.379081 57.381911 57.395776 57.381952 80.072188 80.075363 105.844952 431.612728 9.880638798401D+02 PT4701.800S 2017-05-31T01:23:12.000+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 P O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.101992 -0.640291 -0.421194 -0.442874 -0.034412 -0.042120 -0.459265 -0.481712 -0.085671 -0.726122 -0.728100 -0.261689 -0.343174 -0.228111 -0.211071 -0.231439 0.299201 0.311475 0.240876 0.254809 0.243771 0.268446 0.215428 0.226756 0.225514 0.221837 0.217961 0.227457 0.275483 0.291411 0.238570 0.238320 0.237935 0.00000 -9.94255 -9.93180 -9.93047 -9.92470 -9.91774 -9.91716 -9.91693 -9.91545 -9.91543 -9.89087 -9.89030 -6.42228 -4.63892 -4.63826 -4.63707 -0.89627 -0.87444 -0.84286 -0.78522 -0.69951 -0.68390 -0.67058 -0.66250 -0.62814 -0.57809 -0.55703 -0.55260 -0.52960 -0.52558 -0.50172 -0.47430 -0.46885 -0.43068 -0.41411 -0.40656 -0.40123 -0.39180 -0.38169 -0.37477 -0.37118 -0.36064 -0.35760 -0.34456 -0.33606 -0.32923 -0.32426 -0.31545 -0.31001 -0.29955 -0.29587 -0.28038 -0.27462 -0.24176 -0.23647 -0.23174 -0.22554 -0.20345 -0.19377 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74226 1.22727 0.95487 1.02513 1.02040 0.39835 1.83146 1.82922 1.83000 0.16456 0.16607 0.16449 0.59244 0.55253 0.57744 0.36049 0.34383 0.17144 1.13270 0.85910 0.95799 1.01662 1.19152 1.17204 0.94888 0.49807 0.50261 0.36348 1.15993 0.83019 0.86483 0.95085 0.90800 0.88290 1.08375 0.18871 0.14462 0.41946 1.15993 0.83020 0.86444 0.94874 0.93017 0.87081 1.07634 0.19881 0.13940 0.41547 1.17437 0.81420 0.75232 0.51560 0.87433 0.78704 0.92531 0.08941 -0.00735 0.10010 1.17437 0.81419 0.75317 0.51263 0.80739 0.85992 0.91964 -0.00434 0.11481 0.05701 1.17433 0.81428 0.75064 0.61252 0.81906 0.86647 0.94740 0.07777 0.15229 0.23471 1.17433 0.81429 0.75009 0.61511 0.88115 0.81628 0.93521 0.11552 0.12135 0.23267 1.17436 0.81400 0.73787 0.59687 0.88143 0.80502 0.92808 -0.03162 0.25488 -0.06012 1.17424 0.81435 0.72856 0.69681 0.92813 0.88649 0.90411 0.22404 0.15862 0.18843 1.17424 0.81435 0.72880 0.69545 0.90936 0.91988 0.88906 0.18959 0.21878 0.16460 1.17441 0.81402 0.75751 0.54409 0.93444 0.73877 0.92884 0.03668 0.20950 0.11079 1.17441 0.81403 0.75525 0.55871 0.91329 0.73697 0.95249 -0.02705 0.22493 0.21654 1.17442 0.81414 0.75612 0.52072 0.91147 0.75389 0.93769 -0.02735 0.24764 0.13331 1.17442 0.81415 0.75608 0.51882 0.92196 0.75443 0.92712 0.04957 0.24568 0.04799 1.17444 0.81416 0.75863 0.52961 0.93998 0.74190 0.91293 0.13919 0.24053 -0.02701 0.51255 0.21567 0.51326 0.22753 0.51342 0.24668 0.50891 0.23238 0.51343 0.24512 0.50845 0.22655 0.50747 0.27952 0.50801 0.26353 0.50873 0.26277 0.50893 0.26490 0.50747 0.27996 0.50795 0.26201 0.51176 0.21139 0.50972 0.20346 0.51525 0.25171 0.51523 0.25151 0.51546 0.25301 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 P O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.047759 -0.643016 -0.433243 -0.434311 -0.025351 -0.008789 -0.449456 -0.455992 -0.100769 -0.703772 -0.704112 -0.249046 -0.319569 -0.222042 -0.210216 -0.224351 0.271788 0.259208 0.239905 0.258702 0.241444 0.265003 0.213008 0.228458 0.228498 0.226166 0.212562 0.230035 0.276844 0.286820 0.233046 0.233263 0.231522 0.00000 -1.11327057e-01 -1.09549546e-01 6.50439386e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2830 -0.2784 1.6533 1.7002 -86.3240 -95.2331 -108.9120 1.2450 1.7951 0.3252 10.4990 1.5900 -12.0890 1.2450 1.7951 0.3252 -49.8716 -5.3765 49.6034 16.5480 -2.8414 10.6419 -34.1780 -3.5917 4.7114 -0.9580 -2794.2659 -1902.1768 -720.1222 -110.3108 2.4040 -142.2363 14.0941 18.4229 12.5908 -870.6416 -592.6131 -451.0708 2.6943 9.0917 -50.8549 0 -992.3943559 3.622E-9 1.692E-5 7.8057495,1.1821018,-8.9878513,0.925647,1.3346324,0.2417708 C01 [X(C12H17N2O1P1)] -0.1113271 -0.1095495 0.6504394 @ 0.000015606 -0.000003242 -0.000030074 0.000001522 0.000002769 0.000058206 0.000004538 0.000067756 0.000001947 -0.000039183 -0.000037134 -0.000011974 0.000023880 -0.000061117 0.000021681 0.000024441 0.000035553 0.000003648 -0.000056990 0.000002408 -0.000046325 0.000012901 -0.000004508 0.000003597 0.000027854 0.000002017 -0.000011334 -0.000016242 0.000012700 -0.000008845 0.000000361 -0.000003341 -0.000008086 -0.000017011 -0.000009804 0.000005979 -0.000001914 -0.000000434 0.000014327 0.000006989 -0.000000379 0.000001148 -0.000001011 -0.000002555 -0.000001400 -0.000004528 -0.000000071 -0.000000568 -0.000003239 0.000014203 -0.000007354 -0.000006190 -0.000008158 -0.000000835 0.000006589 0.000001941 0.000006765 0.000025842 0.000002110 0.000008452 -0.000008711 0.000003574 -0.000000305 -0.000008299 0.000002370 -0.000001199 0.000006304 -0.000002108 -0.000006658 0.000003794 -0.000001642 -0.000000853 0.000001633 -0.000003671 -0.000001978 0.000003162 -0.000002662 0.000001602 -0.000001488 0.000001435 0.000001629 -0.000001259 -0.000003271 0.000006587 0.000003886 0.000000615 0.000002610 -0.000003914 -0.000000074 -0.000003237 0.000000992 -0.000002755 0.000002850 0.000000683 0.000000708 -0.000002090 -0.000000998 -0.000003234 0.000002085 219.11496099999988 AuxInfo=1/0/N:10,11,16,14,15,12,13,7,8,5,6,9,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,15.1,16.4/rA:33P4O1NNCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s3s5;s4s6;s1;s5;s6;s9;s9;s12;s13;s14s15;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000066134 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H17N2OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.11496099999988 0 1 AuxInfo=1/0/N:10,11,16,14,15,12,13,7,8,5,6,9,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,15.1,16.4/rA:33P4O1NNCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s3s5;s4s6;s1;s5;s6;s9;s9;s12;s13;s14s15;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25284.inp" -scrdir="/scratch/" chk=000066134-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 000066134 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 31 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000230 0.000065 0.098772 0.030076 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.351555e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1227.7059243099 202 464 202 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 219.11496099999988 AuxInfo=1/0/N:10,11,16,14,15,12,13,7,8,5,6,9,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,15.1,16.4/rA:33P4O1NNCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s3s5;s4s6;s1;s5;s6;s9;s9;s12;s13;s14s15;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.618137 0.000000 1.797875 2.899559 0.000000 1.795317 2.903816 2.746185 0.000000 2.834850 3.322432 1.525672 4.168124 0.000000 2.846490 3.350066 3.567871 1.524777 4.843356 0.000000 2.829145 3.276311 1.523454 3.631253 1.516554 3.875364 0.000000 2.823746 3.281417 4.139483 1.522769 5.439160 1.516640 4.822912 0.000000 1.848126 2.909238 2.881230 2.878967 3.696701 4.296122 4.264197 3.761877 0.000000 4.089981 4.769461 2.576166 5.303918 1.515410 6.096212 2.658786 6.697729 4.503121 0.000000 4.100138 4.798428 4.363461 2.574380 5.686097 1.515417 4.535718 2.660300 5.432373 6.749355 0.000000 2.844878 4.205401 3.332747 3.307613 4.286542 4.829898 4.851279 4.340214 1.414334 4.728067 5.662027 0.000000 2.805865 3.179179 3.993941 4.009303 4.449475 5.290781 5.207636 4.548450 1.413690 5.247526 6.574040 2.462870 0.000000 4.154197 5.346717 4.649616 4.631656 5.409202 6.154344 6.159048 5.490545 2.438154 5.631326 6.964595 1.412749 2.833920 0.000000 4.129230 4.588084 5.143959 5.155542 5.540215 6.521996 6.443782 5.656961 2.439969 6.073850 7.722543 2.837107 1.413325 2.453831 0.000000 4.660918 5.501338 5.410719 5.408697 5.949963 6.889099 6.848759 6.059207 2.813131 6.241755 7.890884 2.451131 2.449073 1.415578 1.414630 0.000000 2.878555 2.874742 2.233466 4.487856 1.100229 5.149814 2.212986 5.567331 3.654786 2.231700 6.204130 4.527183 4.070627 5.555782 5.193445 5.839018 0.000000 2.902629 2.919157 3.557098 2.234585 4.566398 1.100268 3.495863 2.212217 4.604315 5.937324 2.230994 5.368363 5.455441 6.719943 6.790514 7.333836 4.743699 0.000000 3.710444 4.310512 2.206047 4.157970 2.269271 4.255360 1.094913 5.393462 5.080407 2.894730 4.556633 5.445199 6.141844 6.748896 7.321747 7.582738 3.148679 3.965327 0.000000 2.909975 2.837010 2.255150 3.684270 2.239795 3.609170 1.098014 4.586857 4.581638 3.568337 4.420543 5.398510 5.369855 6.728417 6.706822 7.291871 2.472252 2.947148 1.862657 0.000000 3.698557 4.309173 4.946604 2.204880 6.334069 2.269978 5.742402 1.094789 4.287179 7.495121 2.898233 4.599689 5.073839 5.601787 5.996627 6.226221 6.526399 3.148165 6.222604 5.597636 0.000000 2.902828 2.837379 4.479269 2.253999 5.582218 2.242172 5.090792 1.097955 3.795233 6.938713 3.572065 4.655284 4.258578 5.721796 5.406161 6.042236 5.492516 2.474478 5.818533 4.692221 1.861164 0.000000 4.960292 5.387292 3.491495 6.234558 2.166941 6.890454 3.166956 7.573808 5.469287 1.106063 7.537944 5.789957 6.078119 6.648100 6.900944 7.157246 2.602964 6.597304 3.306366 3.923682 8.429140 7.748708 0.000000 4.415672 5.336951 2.700525 5.298569 2.164509 6.051299 2.800646 6.770492 4.868919 1.103525 6.466700 4.838106 5.822822 5.775311 6.620478 6.598394 3.128004 6.015031 2.652817 3.855705 7.478776 7.176894 1.795102 0.000000 4.264329 5.016608 3.027440 5.580547 2.168918 6.585037 3.526767 6.967202 4.207891 1.104877 7.322689 4.312158 4.807726 4.986079 5.420300 5.498727 2.590300 6.523655 3.884954 4.394470 7.701249 7.167062 1.791916 1.786897 0.000000 4.274466 5.047852 4.072543 3.020198 5.289295 2.168817 4.022448 3.525624 5.691447 6.222766 1.104993 5.857092 6.916815 7.202714 8.085865 8.208748 5.944048 2.593651 3.810637 4.030320 3.884835 4.396615 6.946731 5.829082 6.901658 0.000000 4.972582 5.421468 5.334023 3.491945 6.572793 2.167679 5.332802 3.173545 6.367101 7.697540 1.106102 6.681172 7.417857 7.965743 8.591586 8.832434 7.022253 2.599021 5.334645 5.049141 3.317480 3.933208 8.422621 7.440619 8.320559 1.792649 0.000000 4.421574 5.357898 4.726016 2.701565 6.167293 2.164488 5.174215 2.800491 5.432461 7.107511 1.103480 5.417301 6.626710 6.614807 7.634175 7.628348 6.740696 3.127606 5.171639 5.225817 2.653251 3.856334 7.988927 6.744261 7.567372 1.786031 1.794927 0.000000 2.974377 4.533584 3.067505 3.017998 4.224213 4.480135 4.558803 4.234273 2.176744 4.583429 5.056950 1.094582 3.449284 2.187858 3.931591 3.449271 4.712330 5.126013 4.959586 5.214035 4.430475 4.786512 5.686367 4.449800 4.327277 5.145457 6.123938 4.729372 0.000000 2.897655 2.669256 4.227420 4.252679 4.502480 5.309551 5.195576 4.595323 2.170776 5.483466 6.717396 3.446491 1.096128 3.929792 2.194576 3.452077 3.900431 5.274760 6.221276 5.150268 5.258071 4.075298 6.187008 6.182584 5.161576 7.085576 7.461551 6.923627 4.339718 0.000000 5.020890 6.328804 5.305234 5.278018 6.103754 6.784512 6.816139 6.174395 3.432651 6.137447 7.408797 2.176205 3.929375 1.095461 3.445638 2.180752 6.381778 7.446139 7.274998 7.481312 6.154385 6.534565 7.165786 6.122777 5.465502 7.601818 8.429356 6.930504 2.521514 5.025244 0.000000 4.983047 5.165053 6.059291 6.077326 6.307533 7.367026 7.266567 6.434069 3.434176 6.843926 8.637393 3.932536 2.177281 3.446353 1.095432 2.180807 5.814525 7.557388 8.197259 7.445457 6.780995 6.038139 7.576825 7.486588 6.154236 9.038928 9.455183 8.588587 5.027018 2.531396 4.350293 0.000000 5.756864 6.560869 6.459993 6.457823 6.939523 7.939783 7.898138 7.055869 3.909113 7.108033 8.905393 3.442646 3.441273 2.179671 2.178906 1.095982 6.816247 8.412072 8.609711 8.366268 7.140556 7.028752 7.988588 7.453192 6.277278 9.235509 9.843221 8.581517 4.355180 4.360207 2.509729 2.510340 0.000000 C12H17N2OP 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 0 219.11496099999988 AuxInfo=1/0/N:10,11,16,14,15,12,13,7,8,5,6,9,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,15.1,16.4/rA:33P4O1NNCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s3s5;s4s6;s1;s5;s6;s9;s9;s12;s13;s14s15;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5753615 0.3738197 0.2816140 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= 9045 NPrTT= 44937 LenC2= 8326 LenP2D= 26532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.09D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -991.946844403176 -991.601928672924 0.344915730252 -992.060095832932 -0.458167160008 -992.335272505356 -0.275176672425 -992.378866926894 -0.043594421538 -992.392800768022 -0.013933841127 -992.394160726608 -0.001359958587 -992.394326176326 -0.000165449718 -992.394361227246 -0.000035050920 -992.394369401909 -0.000008174663 -992.394371370559 -0.000001968650 -992.394351143983 0.000020226576 -992.394351401910 -0.000000257926 -992.394351295239 0.000000106671 -992.394351505191 -0.000000209952 -992.394351528410 -0.000000023219 -992.394351529022 -0.000000000612 -992.394351529147 -0.000000000125 -992.394351529138 0.000000000009 -992.394351529 19 9.880639998751e+02 -4.781889233247e+03 1.573724957533e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389118. 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= 20503 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= 8.76D-15 1.00D-09 XBig12= 2.86D+02 6.74D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 9.17D+01 1.89D+00. 99 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 3.30D-01 8.18D-02. 99 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 1.52D-04 1.19D-03. 64 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 1.52D-08 1.48D-05. 6 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 2.04D-12 1.61D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.00D-09 XBig12= 5.44D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 468 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.497 5.741 147.584 -1.224 -0.408 145.244 332.599 18.959 219.838 -0.289 3.012 323.598 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2128.100S 2017-05-31T01:32:21.000+02:00 -76.44890 -18.71634 -14.01018 -14.00959 -9.94286 -9.94256 -9.93180 -9.93046 -9.92471 -9.91774 -9.91716 -9.91692 -9.91545 -9.91542 -9.89086 -9.89030 -6.42227 -4.63891 -4.63825 -4.63706 -0.89627 -0.87444 -0.84285 -0.78523 -0.69951 -0.68390 -0.67057 -0.66250 -0.62814 -0.57809 -0.55704 -0.55260 -0.52960 -0.52557 -0.50172 -0.47430 -0.46884 -0.43068 -0.41411 -0.40656 -0.40123 -0.39180 -0.38169 -0.37477 -0.37117 -0.36064 -0.35760 -0.34456 -0.33605 -0.32922 -0.32426 -0.31545 -0.31001 -0.29954 -0.29588 -0.28037 -0.27462 -0.24176 -0.23647 -0.23173 -0.22554 -0.20344 -0.19377 -0.06037 -0.04588 0.00119 0.03991 0.04130 0.04577 0.06192 0.07163 0.09364 0.09492 0.10138 0.10573 0.11144 0.11715 0.12275 0.12793 0.12908 0.13509 0.14056 0.14144 0.15811 0.15999 0.16268 0.16495 0.17256 0.17472 0.18435 0.18919 0.19560 0.21069 0.22173 0.22788 0.24109 0.25037 0.25440 0.25747 0.26614 0.26765 0.27418 0.28007 0.28367 0.29245 0.30712 0.31588 0.32911 0.33156 0.33767 0.34320 0.34933 0.35067 0.35474 0.36041 0.37109 0.38033 0.38339 0.39128 0.39819 0.40363 0.40975 0.42128 0.42942 0.43847 0.44695 0.45802 0.46479 0.47082 0.48184 0.49326 0.52771 0.54613 0.56505 0.58510 0.59020 0.60283 0.61334 0.63737 0.65492 0.67250 0.68682 0.72565 0.73183 0.75065 0.78695 0.79581 0.80729 0.81709 0.83947 0.87789 0.89368 0.90183 0.90929 0.92607 0.92849 0.94709 0.96141 0.98560 1.01341 1.01788 1.04391 1.05312 1.06046 1.07175 1.08679 1.08757 1.09363 1.11690 1.15654 1.18019 1.18576 1.21427 1.22032 1.24751 1.30091 1.31626 1.31990 1.36003 1.36542 1.48051 1.67689 4.78541 4.81840 4.86682 6.41452 22.31685 22.43559 22.43857 22.53921 22.54720 22.58804 22.59269 22.63356 22.63850 22.64213 22.66971 22.76732 31.48018 31.50681 41.54720 166.80955 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 P O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.048673 -0.643190 -0.433301 -0.434461 -0.025576 -0.008454 -0.449393 -0.456100 -0.101438 -0.703828 -0.704137 -0.248811 -0.319399 -0.222098 -0.210187 -0.224341 0.271896 0.259111 0.239932 0.258679 0.241397 0.265048 0.213014 0.228470 0.228516 0.226156 0.212555 0.230026 0.276749 0.286672 0.233061 0.233255 0.231504 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 P O N N C C C C C C C C C C C C 1.048673 -0.643190 -0.433301 -0.434461 0.246320 0.250657 0.049218 0.050345 -0.101438 -0.033829 -0.035399 0.027937 -0.032727 0.010962 0.023068 0.007163 0.00000 -1.35195079e-01 8.78276598e-02 -6.49243688e-01 2.04497171e+02 5.74127961e+00 1.47583804e+02 -1.22384970e+00 -4.08384026e-01 1.45244206e+02 -8.3890 -6.8133 -0.0014 -0.0004 0.0009 7.1757 21.9625 30.6789 38.1093 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 21.7438 30.6673 37.9229 54.2813 66.5065 89.4437 150.8106 154.5269 162.3600 193.4007 204.9106 229.4905 236.1756 258.1553 294.8449 324.3706 366.3091 393.9533 398.0993 398.2246 436.4163 485.3235 500.3395 568.2867 606.3231 611.5795 700.9570 703.2965 733.3623 748.4472 765.9167 832.4860 838.2777 862.6598 896.8574 898.0971 936.7329 958.3316 970.2828 983.2428 986.1113 987.6476 1005.4267 1021.8013 1026.2638 1027.9460 1065.7360 1069.3851 1077.4611 1100.2332 1112.8905 1117.8560 1138.0269 1140.1748 1165.5030 1169.3223 1173.6985 1186.5222 1234.7039 1240.1030 1311.8144 1374.3734 1374.5364 1381.2189 1397.5672 1398.1752 1428.0506 1453.9633 1455.4284 1463.7226 1464.7633 1466.0414 1474.0351 1475.0064 1588.9245 1597.5787 2984.1329 2984.8761 3067.1729 3068.8396 3072.7637 3073.5543 3076.1019 3077.4944 3099.8699 3100.2841 3127.7666 3136.9944 3147.6485 3159.5319 3170.0009 3180.5743 3182.3548 3.5383 3.6832 3.6327 3.8790 3.0742 3.3635 4.2824 3.2835 3.8312 1.2558 1.2048 3.4186 3.4582 5.5749 4.3365 4.4904 4.3508 2.3275 2.4683 2.7558 4.1413 3.7521 5.8144 6.7905 6.7071 6.4755 6.8177 1.9501 3.9131 4.2202 1.7354 3.9222 3.6921 1.2464 1.2531 1.2712 1.3692 3.9481 2.3169 2.9651 1.3849 6.0279 1.3204 2.7371 1.3701 1.2843 1.3807 1.3990 1.6190 2.9475 1.2947 1.2922 1.4658 1.4671 1.8071 1.7618 1.0571 1.1277 1.6818 1.6888 1.3084 1.5313 1.5378 8.5567 1.4743 1.4672 2.1207 1.1279 1.1204 1.1141 1.1177 2.0075 1.0467 1.0461 6.1977 5.8460 1.0359 1.0359 1.0570 1.0595 1.0875 1.0851 1.0984 1.0986 1.0986 1.0987 1.0853 1.0888 1.0932 1.0968 1.1007 1.1174 1.1174 0.0010 0.0020 0.0031 0.0067 0.0080 0.0159 0.0574 0.0462 0.0595 0.0277 0.0298 0.1061 0.1136 0.2189 0.2221 0.2784 0.3440 0.2128 0.2305 0.2575 0.4647 0.5207 0.8576 1.2921 1.4528 1.4270 1.9737 0.5683 1.2400 1.3929 0.5998 1.6015 1.5286 0.5465 0.5938 0.6041 0.7079 2.1363 1.2851 1.6889 0.7934 3.4643 0.7864 1.6837 0.8502 0.7996 0.9239 0.9426 1.1074 2.1022 0.9448 0.9514 1.1185 1.1237 1.4463 1.4193 0.8580 0.9354 1.5106 1.5302 1.3266 1.7042 1.7119 9.6180 1.6967 1.6899 2.5481 1.4049 1.3983 1.4063 1.4129 2.5421 1.3399 1.3410 9.2191 8.7909 5.4352 5.4377 5.8589 5.8790 6.0499 6.0396 6.1236 6.1301 6.2198 6.2221 6.2554 6.3131 6.3812 6.4507 6.5167 6.6598 6.6674 0.5774 1.0665 1.5381 0.2149 0.7177 1.9251 11.9568 0.2760 10.0174 1.7232 0.3524 6.6454 4.7364 2.7691 6.0632 6.2433 0.2712 6.8343 3.8944 0.0558 1.8000 10.8662 42.1797 53.2401 111.2297 0.6465 22.7204 59.4529 15.4788 16.3529 19.5906 173.0189 75.8391 0.0934 5.5333 2.7534 0.3489 44.2041 62.7708 43.2400 0.2724 3.3131 0.1130 5.6957 35.9677 45.9353 6.3163 6.7075 2.0135 41.4853 4.7602 12.4060 8.6706 6.3930 4.1587 8.6376 0.0438 4.7090 27.5011 10.7124 3.4933 12.4876 7.4783 0.7394 31.3882 30.7458 19.9370 14.3439 8.0136 10.2224 13.4338 5.6233 9.3930 8.3707 0.0066 0.2020 33.3550 26.7723 14.7834 18.1575 4.0857 3.8599 33.9853 30.9678 27.8024 25.6765 0.5161 5.2799 11.2718 22.7390 20.8888 6.6829 6.6315 15 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.04 0.03 -0.02 -0.05 0.04 0.04 -0.04 0.05 -0.01 -0.04 0.03 -0.05 -0.03 0.01 0.04 0.06 -0.09 -0.03 0.00 0.14 0.13 0.02 0.05 0.00 -0.01 0.01 -0.01 -0.06 -0.05 -0.05 0.07 -0.17 0.04 -0.14 0.01 -0.04 0.15 -0.01 0.04 -0.09 -0.01 -0.05 0.20 -0.03 -0.01 0.07 -0.03 -0.14 -0.03 -0.02 0.09 0.13 -0.16 0.03 0.01 0.19 -0.10 0.02 0.19 0.13 -0.02 0.11 0.22 0.06 0.08 -0.06 -0.05 -0.05 0.07 -0.07 -0.02 0.00 -0.09 -0.14 -0.15 0.07 -0.25 0.01 0.14 -0.23 -0.09 0.00 -0.10 0.08 -0.27 0.02 -0.07 0.24 -0.01 0.07 -0.19 -0.01 -0.08 0.32 -0.04 -0.01 0.11 -0.05 -0.02 0.03 -0.02 -0.02 0.04 -0.02 -0.03 0.04 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