Gaussian 09 GINC-KIMIK2076 CBGUSER 000224091 EM64L-G09RevD.01 2-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 288.2154999999998 0 1 AuxInfo=1/0/N:23,21,20,17,15,19,16,10,11,12,13,14,22,18,9,8,7,6,5,4,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:43OO1NNCC3C3C3C3CCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7s8;s3;s3;s1s10;s1s11;s6;s7;s8;s9;s4s14;s16s18;s15;s17s20;s2s4;s22;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s20;s21;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30971.inp" -scrdir="/scratch/" chk=000224091.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000224091 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 16 14 14 12 12 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 15.9949146 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 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 0 0 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 R46 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 22 23 23 23 12 13 22 5 10 11 18 22 40 6 7 24 8 14 9 15 9 16 17 12 25 26 13 27 28 29 30 31 32 18 33 20 34 19 35 21 36 19 37 21 38 39 23 41 42 43 1.4429 1.442 1.2137 1.4879 1.4997 1.5007 1.4311 1.4156 1.0221 1.5327 1.5276 1.1242 1.4272 1.3796 1.4282 1.3826 1.4682 1.3876 1.3869 1.5358 1.1118 1.112 1.5372 1.1152 1.1102 1.1037 1.1042 1.1042 1.1042 1.4148 1.0967 1.4086 1.0889 1.4025 1.0885 1.4075 1.0863 1.408 1.0868 1.3941 1.0886 1.0888 1.5034 1.0979 1.1043 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 A80 A81 A82 12 5 5 10 18 18 22 3 3 3 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 3 3 3 12 12 25 3 3 3 13 13 27 1 1 1 10 10 29 1 1 1 11 11 31 6 6 18 7 7 20 8 8 19 9 9 21 4 4 14 16 16 18 15 15 21 17 17 20 2 2 4 22 22 22 41 41 42 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 13 10 11 11 22 40 40 6 7 24 7 24 24 8 14 14 9 15 15 9 16 16 8 17 17 12 25 26 25 26 26 13 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 18 33 33 20 34 34 19 35 35 21 36 36 14 19 19 18 37 37 21 38 38 20 39 39 4 23 23 41 42 43 42 43 43 112.4008 112.4513 111.7878 109.9647 126.2379 115.4537 118.3083 117.7006 111.0348 107.8055 102.0164 109.0018 108.9806 110.2782 128.4445 121.2695 110.4667 128.656 120.87 108.6586 120.2915 131.0495 108.5231 120.4813 130.9951 108.283 108.5096 112.6727 110.1293 110.0332 107.1942 108.2618 112.9646 108.7777 109.781 109.8362 107.1921 110.6478 102.3829 108.9036 112.2053 111.8231 110.4497 110.8783 108.8799 102.3686 111.7383 112.0289 110.5322 118.098 121.1783 120.7229 118.3893 120.7562 120.8521 119.0937 120.8764 120.0299 118.4149 121.1422 120.4429 121.7058 117.3098 120.9843 120.2626 118.9851 120.7524 120.8621 119.2169 119.921 120.9798 119.1884 119.8317 122.638 123.7859 113.576 112.7047 109.6232 112.623 106.7208 108.1701 106.6579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 13 13 13 12 12 12 10 10 10 11 11 11 5 5 5 11 11 11 5 5 5 10 10 10 22 22 40 40 18 18 40 40 3 3 7 7 24 24 3 3 6 6 24 24 5 5 14 14 5 5 8 8 5 5 15 15 5 5 9 9 6 6 16 16 6 6 9 9 7 7 8 8 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 6 6 33 33 7 7 34 34 8 8 35 35 9 9 36 36 4 4 14 14 15 15 38 38 2 2 2 4 4 4 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 12 12 12 13 13 13 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 18 18 18 18 22 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 14 14 14 14 9 9 9 9 15 15 15 15 9 9 9 9 16 16 16 16 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 21 23 23 23 23 23 23 10 29 30 11 31 32 6 7 24 6 7 24 12 25 26 12 25 26 13 27 28 13 27 28 14 19 14 19 2 23 2 23 8 14 8 14 8 14 9 15 9 15 9 15 9 16 9 16 18 33 18 33 8 17 8 17 20 34 20 34 7 17 7 17 19 35 19 35 21 36 21 36 1 29 30 1 29 30 1 29 30 1 31 32 1 31 32 1 31 32 4 19 4 19 21 38 21 38 18 37 18 37 20 39 20 39 16 37 16 37 17 39 17 39 41 42 43 41 42 43 -58.1709 -177.9212 65.1242 57.9706 -65.3536 177.615 51.761 -65.229 175.4627 -72.5051 170.505 51.1966 175.0301 55.5042 -63.0311 -59.7022 -179.228 62.2366 -174.9878 63.2175 -55.6729 59.3657 -62.429 178.6806 1.764 -178.3598 -178.3405 1.5357 0.3446 -179.7055 -179.5482 0.4017 -123.9505 57.0688 -2.1991 178.8202 112.9514 -66.0293 128.5914 -52.3958 2.3596 -178.6276 -112.8064 66.2064 1.306 -178.9218 -179.628 0.1442 178.9384 -1.3736 0.0571 179.745 -1.7198 178.5031 179.1784 -0.5988 -178.4916 2.0709 0.4309 -179.0067 0.252 179.9975 -179.4873 0.2583 -0.1983 179.8125 179.5155 -0.4736 0.3216 -179.7159 -179.3985 0.564 58.089 171.7512 -63.5011 176.591 -69.7468 55.0009 -65.4548 48.2074 172.9551 -57.5663 64.0968 -171.2471 66.1646 -172.1722 -47.5161 -176.2117 -54.5486 70.1076 179.6695 -0.2022 -0.02 -179.8917 -0.0092 179.9959 179.4278 -0.5671 0.0545 -179.9865 -179.9562 0.0028 0.0984 -179.974 -179.8644 0.0632 -179.728 0.3138 0.1491 -179.8091 -0.2607 179.8122 179.7342 -0.1929 118.7011 -0.0029 -118.5761 -61.2481 -179.952 61.4747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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= 15931 NPrTT= 81546 LenC2= 13986 LenP2D= 44290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.92D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00479 0.00582 0.00604 0.00719 0.00786 0.00997 0.01246 0.01275 0.01378 0.01425 0.01476 0.01520 0.01570 0.01697 0.01751 0.01839 0.01989 0.02020 0.02039 0.02080 0.02084 0.02135 0.02146 0.02162 0.02168 0.02174 0.02199 0.03143 0.03648 0.04235 0.04861 0.05004 0.05084 0.05331 0.05477 0.05772 0.06235 0.06319 0.06946 0.07159 0.07514 0.08443 0.08556 0.08812 0.09058 0.10835 0.11615 0.11789 0.13154 0.13719 0.15118 0.15615 0.15914 0.15999 0.16000 0.16000 0.16000 0.16000 0.16007 0.16042 0.16191 0.16261 0.16451 0.19036 0.21629 0.21995 0.22352 0.22490 0.22862 0.23064 0.23487 0.24173 0.24521 0.24772 0.24946 0.25006 0.27187 0.27711 0.28754 0.28937 0.29478 0.31177 0.31421 0.31880 0.32125 0.32377 0.32411 0.32588 0.33038 0.33193 0.33228 0.33250 0.33284 0.33345 0.33546 0.33913 0.33968 0.34922 0.34951 0.34973 0.34995 0.35073 0.35203 0.35314 0.35981 0.36409 0.38173 0.38379 0.39213 0.41170 0.41545 0.41922 0.43140 0.43839 0.43993 0.44421 0.45501 0.46679 0.46922 0.48116 0.49194 0.51538 0.85757 RFO step: Lambda=-1.17009343D-06. 1 2 3 0.00148179 0.00000153 0.00000000 0.00000230 0.00000196 0.00000196 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 R46 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 A78 A79 A80 A81 A82 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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.78566 2.78409 2.39292 2.80602 2.80431 2.80406 2.69366 2.64219 1.93347 2.92699 2.89834 2.09877 2.69623 2.65138 2.69319 2.65155 2.78971 2.66639 2.66901 2.90631 2.08898 2.10894 2.90876 2.10793 2.09206 2.08394 2.10095 2.10106 2.08385 2.69343 2.06037 2.68087 2.06961 2.66371 2.07004 2.67467 2.07107 2.69028 2.07495 2.67920 2.07074 2.07121 2.89080 2.08994 2.07707 2.08985 1.91594 2.01131 2.02027 1.93352 2.25262 2.00831 2.02226 2.06555 1.95965 1.84776 1.77518 1.89980 1.91346 1.92044 2.24282 2.11978 1.93462 2.23796 2.11060 1.90121 2.09407 2.28787 1.89321 2.10088 2.28909 1.90392 1.90375 1.95064 1.91109 1.90643 1.88772 1.90156 1.96429 1.90502 1.89145 1.91456 1.88662 1.94356 1.83855 1.91316 1.94156 1.90961 1.91633 1.93795 1.91418 1.84034 1.91136 1.94115 1.91783 2.06657 2.14287 2.07370 2.07313 2.09782 2.11217 2.07812 2.11461 2.09045 2.07183 2.11328 2.09807 2.14148 2.04391 2.09779 2.10987 2.08784 2.08546 2.10233 2.09339 2.08747 2.10752 2.08977 2.08590 2.15949 2.13940 1.98429 1.94522 1.89263 1.94351 1.89756 1.88718 1.89673 -1.00642 -3.11322 1.10917 1.01229 -1.10251 3.11661 0.92844 -1.13196 3.06379 -1.36710 2.85568 0.76825 2.92548 0.83872 -1.24775 -1.02170 -3.10845 1.08826 -2.92237 1.26252 -0.83205 1.02929 -1.06901 3.11960 0.01417 -3.12450 -3.12700 0.01752 0.00461 -3.13313 -3.13741 0.00803 -2.16207 0.99847 -0.00679 -3.12943 2.01222 -1.11042 2.23866 -0.89803 0.01312 -3.12357 -1.99584 1.15065 -0.00148 -3.13482 3.12272 -0.01061 3.14019 0.00829 0.01947 -3.11243 -0.01475 3.13099 3.12235 -0.01510 -3.13411 0.01934 0.01283 -3.11691 0.01002 -3.13631 -3.14106 -0.00421 -0.00461 3.13360 -3.13584 0.00237 0.00673 -3.13850 -3.12965 0.00831 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0.00045 0.00002 0.00017 0.00154 -0.00125 0.00182 -0.00097 -0.00069 -0.00010 -0.00030 0.00029 -0.00108 -0.00049 0.00140 0.00153 0.00022 0.00035 0.00082 0.00095 0.00029 0.00029 -0.00025 -0.00024 -0.00048 -0.00062 0.00017 0.00003 -0.00006 -0.00039 -0.00018 -0.00052 0.00024 0.00036 0.00039 0.00051 -0.00014 0.00024 -0.00015 0.00024 0.00013 -0.00011 0.00013 -0.00010 0.00030 0.00026 -0.00013 -0.00016 -0.00029 -0.00024 -0.00046 -0.00041 -0.00036 -0.00057 -0.00013 -0.00008 -0.00029 0.00065 0.00068 0.00039 0.00061 0.00064 0.00035 0.00073 0.00076 0.00047 0.00017 0.00001 0.00030 0.00014 -0.00005 0.00003 -0.00017 -0.00009 0.00005 -0.00026 0.00028 -0.00003 0.00004 -0.00021 0.00007 -0.00018 -0.00027 0.00004 -0.00012 0.00019 -0.00016 0.00009 -0.00025 0.00001 0.00111 0.00086 0.00098 0.00386 0.00361 0.00373 2.78545 2.78387 2.39250 2.80664 2.80477 2.80464 2.69345 2.64260 1.93345 2.92699 2.89844 2.09877 2.69640 2.65146 2.69315 2.65145 2.78954 2.66641 2.66894 2.90632 2.08905 2.10890 2.90873 2.10781 2.09219 2.08391 2.10099 2.10102 2.08388 2.69334 2.06044 2.68100 2.06966 2.66371 2.07009 2.67480 2.07114 2.69021 2.07501 2.67916 2.07077 2.07122 2.89080 2.08999 2.07722 2.08991 1.91611 2.01099 2.02024 1.93392 2.25217 2.00858 2.02244 2.06660 1.95945 1.84770 1.77519 1.89946 1.91288 1.92029 2.24322 2.11950 1.93467 2.23792 2.11059 1.90136 2.09415 2.28763 1.89315 2.10099 2.28905 1.90375 1.90371 1.95048 1.91116 1.90666 1.88780 1.90144 1.96437 1.90506 1.89135 1.91445 1.88682 1.94384 1.83858 1.91307 1.94131 1.90978 1.91620 1.93835 1.91396 1.84048 1.91143 1.94088 1.91771 2.06672 2.14271 2.07371 2.07309 2.09804 2.11199 2.07820 2.11470 2.09027 2.07176 2.11341 2.09800 2.14106 2.04422 2.09790 2.10973 2.08765 2.08579 2.10237 2.09309 2.08772 2.10748 2.08958 2.08612 2.15917 2.14020 1.98382 1.94534 1.89314 1.94322 1.89744 1.88717 1.89652 -1.00633 -3.11298 1.10958 1.01206 -1.10294 3.11635 0.92832 -1.13272 3.06388 -1.36746 2.85468 0.76810 2.92590 0.83918 -1.24726 -1.02123 -3.10795 1.08879 -2.92311 1.26193 -0.83298 1.02863 -1.06951 3.11876 0.01447 -3.12404 -3.12698 0.01769 0.00615 -3.13438 -3.13559 0.00707 -2.16277 0.99837 -0.00709 -3.12914 2.01114 -1.11091 2.24006 -0.89649 0.01334 -3.12322 -1.99502 1.15161 -0.00120 -3.13453 3.12248 -0.01085 3.13970 0.00767 0.01964 -3.11240 -0.01480 3.13059 3.12217 -0.01561 -3.13387 0.01970 0.01322 -3.11640 0.00988 -3.13607 -3.14121 -0.00397 -0.00448 3.13350 -3.13571 0.00227 0.00703 -3.13824 -3.12977 0.00815 1.00812 3.05336 -1.10971 3.09020 -1.14774 0.97238 -1.12848 0.91676 3.03688 -1.02218 1.09431 -3.06603 1.12045 -3.04625 -0.92341 -3.10648 -0.98999 1.13285 3.13130 -0.01347 -0.01947 3.11895 -0.00268 3.13964 3.12684 -0.01402 0.01048 -3.13778 -3.12755 0.00738 0.00343 3.14043 -3.13452 0.00248 3.13711 0.00218 -0.00148 -3.13641 -0.00568 3.14050 3.13519 -0.00182 2.10394 0.01556 -2.07039 -1.03871 -3.12708 1.07015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000048 0.007720 0.001482 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.536779e-06 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 R46 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 22 23 23 23 12 13 22 5 10 11 18 22 40 6 7 24 8 14 9 15 9 16 17 12 25 26 13 27 28 29 30 31 32 18 33 20 34 19 35 21 36 19 37 21 38 39 23 41 42 43 1.4741 1.4733 1.2663 1.4849 1.484 1.4838 1.4254 1.3982 1.0232 1.5489 1.5337 1.1106 1.4268 1.4031 1.4252 1.4031 1.4763 1.411 1.4124 1.538 1.1054 1.116 1.5392 1.1155 1.1071 1.1028 1.1118 1.1118 1.1027 1.4253 1.0903 1.4187 1.0952 1.4096 1.0954 1.4154 1.096 1.4236 1.098 1.4178 1.0958 1.096 1.5297 1.1059 1.0991 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-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 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 A78 A79 A80 A81 A82 12 5 5 10 18 18 22 3 3 3 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 3 3 3 12 12 25 3 3 3 13 13 27 1 1 1 10 10 29 1 1 1 11 11 31 6 6 18 7 7 20 8 8 19 9 9 21 4 4 14 16 16 18 15 15 21 17 17 20 2 2 4 22 22 22 41 41 42 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 13 10 11 11 22 40 40 6 7 24 7 24 24 8 14 14 9 15 15 9 16 16 8 17 17 12 25 26 25 26 26 13 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 18 33 33 20 34 34 19 35 35 21 36 36 14 19 19 18 37 37 21 38 38 20 39 39 4 23 23 41 42 43 42 43 43 109.7752 115.2394 115.7531 110.7827 129.0654 115.0675 115.8671 118.3473 112.2797 105.8691 101.7106 108.8505 109.6331 110.0328 128.504 121.4543 110.8458 128.2254 120.9283 108.9316 119.9813 131.085 108.4727 120.3715 131.1552 109.0867 109.0769 111.7634 109.4973 109.2303 108.1582 108.9515 112.5453 109.1494 108.372 109.6962 108.0954 111.3577 105.3413 109.6162 111.2432 109.4129 109.7976 111.0364 109.6744 105.4435 109.5131 111.2199 109.8835 118.406 122.7773 118.8144 118.7816 120.1964 121.0184 119.0674 121.1583 119.7741 118.707 121.0819 120.2108 122.6977 117.1074 120.1947 120.8868 119.6242 119.488 120.4544 119.9425 119.6031 120.7517 119.7348 119.513 123.7295 122.5785 113.6916 111.453 108.4399 111.3549 108.7221 108.1275 108.6748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0002|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 13 13 13 12 12 12 10 10 10 11 11 11 5 5 5 11 11 11 5 5 5 10 10 10 22 22 40 40 18 18 40 40 3 3 7 7 24 24 3 3 6 6 24 24 5 5 14 14 5 5 8 8 5 5 15 15 5 5 9 9 6 6 16 16 6 6 9 9 7 7 8 8 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 6 6 33 33 7 7 34 34 8 8 35 35 9 9 36 36 4 4 14 14 15 15 38 38 2 2 2 4 4 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 12 12 12 13 13 13 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 18 18 18 18 22 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 14 14 14 14 9 9 9 9 15 15 15 15 9 9 9 9 16 16 16 16 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 21 23 23 23 23 23 10 29 30 11 31 32 6 7 24 6 7 24 12 25 26 12 25 26 13 27 28 13 27 28 14 19 14 19 2 23 2 23 8 14 8 14 8 14 9 15 9 15 9 15 9 16 9 16 18 33 18 33 8 17 8 17 20 34 20 34 7 17 7 17 19 35 19 35 21 36 21 36 1 29 30 1 29 30 1 29 30 1 31 32 1 31 32 1 31 32 4 19 4 19 21 38 21 38 18 37 18 37 20 39 20 39 16 37 16 37 17 39 17 39 41 42 43 41 42 -57.6636 -178.3741 63.5507 58.0002 -63.1693 178.5688 53.1956 -64.8566 175.5421 -78.3291 163.6187 44.0173 167.6175 48.0554 -71.4908 -58.5392 -178.1013 62.3525 -167.4392 72.3372 -47.6731 58.9737 -61.2499 178.7398 0.8118 -179.0205 -179.164 1.0037 0.264 -179.5153 -179.7603 0.4604 -123.8777 57.2082 -0.3889 -179.303 115.2917 -63.6224 128.2658 -51.4531 0.7516 -178.9672 -114.3535 65.9277 -0.085 -179.6119 178.9188 -0.6081 179.9195 0.475 1.1155 -178.329 -0.8448 179.3924 178.8977 -0.8651 -179.571 1.1079 0.7352 -178.5859 0.5744 -179.6974 -179.9693 -0.2411 -0.2643 179.5423 -179.6706 0.1361 0.3857 -179.8228 -179.3155 0.4761 57.7775 174.9584 -63.5555 177.0788 -65.7402 55.7459 -64.6501 52.5309 174.017 -58.6037 62.6606 -175.6932 64.1618 -174.5739 -52.9277 -178.0303 -56.766 64.8802 179.4006 -0.7721 -1.1325 178.6948 -0.1507 179.8861 179.1646 -0.7986 0.5977 -179.7664 -179.2116 0.4243 0.1946 179.9458 -179.5989 0.1523 179.7589 0.1225 -0.0778 -179.7142 -0.3162 179.9321 179.6472 -0.1046 120.4831 0.8423 -118.6809 -59.7346 -179.3755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 288.2154999999998 AuxInfo=1/0/N:23,21,20,17,15,19,16,10,11,12,13,14,22,18,9,8,7,6,5,4,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:43OO1NNCC3C3C3C3CCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7s8;s3;s3;s1s10;s1s11;s6;s7;s8;s9;s4s14;s16s18;s15;s17s20;s2s4;s22;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s20;s21;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.644259 0.000000 2.853762 5.135261 0.000000 6.677549 2.308791 5.669952 0.000000 4.269303 4.977996 1.487918 5.103235 0.000000 4.858577 4.117306 2.585210 3.722904 1.532705 0.000000 5.193869 6.348908 2.485753 6.085757 1.527558 2.378549 0.000000 5.898736 5.210311 3.590323 4.216563 2.429446 1.427163 2.351123 0.000000 6.075604 6.447727 3.549084 5.664704 2.428758 2.352289 1.428196 1.468233 0.000000 2.450257 5.503719 1.499679 5.750133 2.483399 3.020676 3.017352 3.712182 3.713936 0.000000 2.454027 4.298363 1.500732 5.418846 2.474614 3.201542 3.823461 4.508510 4.800213 2.457262 0.000000 1.442943 6.264068 2.460269 6.851152 3.809773 4.483346 4.350798 5.246625 5.180744 1.535830 2.874074 0.000000 1.442003 5.259331 2.461893 6.578461 3.805623 4.603628 4.933015 5.823574 5.990172 2.871100 1.537185 2.397356 0.000000 4.958658 2.788272 3.294651 2.485509 2.623297 1.379552 3.736782 2.446195 3.665180 3.655125 3.318201 4.929101 4.688485 0.000000 5.641838 7.593400 3.133923 7.459344 2.623616 3.740953 1.382569 3.664858 2.444897 3.652353 4.515992 4.672199 5.362305 5.075290 0.000000 6.852549 5.288768 4.826603 3.721004 3.743463 2.441302 3.713494 1.387594 2.599417 4.765251 5.579984 6.260333 6.884980 2.843205 4.977263 0.000000 7.192562 7.764503 4.758677 6.774994 3.742129 3.713520 2.443950 2.598259 1.386933 4.770506 6.101422 6.138756 7.199377 4.977028 2.841154 3.289305 0.000000 6.069092 2.919198 4.615271 1.431068 3.871398 2.396520 4.711413 2.786825 4.233864 4.720328 4.679171 6.000736 5.966335 1.414794 6.092484 2.437233 5.356919 0.000000 6.924470 4.307728 5.243200 2.424772 4.306497 2.789424 4.704963 2.405210 3.826957 5.190813 5.647217 6.589526 6.943953 2.456685 6.054217 1.402518 4.670453 1.408044 0.000000 6.834698 8.744404 4.457386 8.333549 3.866934 4.711639 2.397436 4.232035 2.785163 4.719092 5.885764 5.716068 6.693106 6.089448 1.408634 5.356638 2.438125 6.917237 6.611859 0.000000 7.515570 8.816638 5.114341 8.040508 4.293907 4.699819 2.781178 3.824075 2.400517 5.186010 6.549336 6.360970 7.491216 6.048355 2.437692 4.673007 1.407502 6.610642 6.035042 1.394064 0.000000 6.470062 1.213730 5.856717 1.415636 5.528293 4.388531 6.746449 5.212784 6.586815 6.057071 5.239215 6.938823 6.250933 3.012311 8.070191 4.969069 7.810990 2.539118 3.770380 9.100113 8.987275 0.000000 7.670995 2.400555 7.321069 2.442663 7.031339 5.863038 8.232014 6.587903 8.001130 7.447391 6.624894 8.232857 7.510577 4.495379 9.564835 6.163199 9.174577 3.822026 4.842311 10.569939 10.397645 1.503375 0.000000 4.818431 5.018668 2.121471 5.395483 1.124176 2.176002 2.171235 3.124076 3.122113 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3.283913 1.104200 5.106806 6.408822 7.549358 8.169909 6.309377 7.426334 7.759184 8.532175 6.142134 7.264460 4.767899 4.876386 4.064107 2.474110 2.613564 3.989352 3.645295 1.814861 0.000000 4.504588 2.070094 3.225535 2.741006 2.912233 2.161608 4.288332 3.447268 4.512066 3.753805 2.754926 4.784050 4.064272 1.096731 5.523876 3.939922 5.874354 2.188583 3.451378 6.685604 6.829475 2.709377 4.198328 3.072157 4.496824 3.238254 1.890012 3.006314 5.397506 5.561088 4.929106 4.300135 0.000000 5.330669 7.806955 3.027983 7.979182 2.905257 4.284822 2.153376 4.502886 3.437017 3.736366 4.267449 4.467658 4.914683 5.516003 1.088919 5.865677 3.930030 6.680999 6.828543 2.177894 3.425967 8.426191 9.929041 3.072271 3.331674 4.657382 5.124389 4.296523 5.338275 4.030829 4.545632 5.956375 5.768256 0.000000 7.735281 6.322091 5.689127 4.587178 4.587326 3.435380 4.246151 2.158822 2.915557 5.531388 6.568312 7.015185 7.838702 3.931707 5.358425 1.088509 3.127634 3.423200 2.163317 5.459245 4.528387 5.910125 7.002744 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7.254131 6.708131 3.078678 8.198190 5.000613 7.909050 2.549272 3.777441 9.232669 9.103618 0.000000 8.209298 2.455538 7.489850 2.452328 7.172544 5.964976 8.350919 6.657211 8.088695 7.648531 6.997199 8.601123 8.044172 4.581026 9.710344 6.183077 9.267997 3.842224 4.839360 10.712478 10.513301 1.529747 0.000000 4.820812 5.166456 2.083324 5.430947 1.110620 2.178112 2.174967 3.138241 3.137645 3.415439 2.606691 4.540361 3.973606 3.003347 3.011611 4.399686 4.400472 4.305609 4.858547 4.303146 4.856718 5.775918 7.291572 0.000000 3.435131 6.465527 2.120498 6.280604 2.676238 3.233797 2.655779 3.507166 3.202967 1.105441 3.396838 2.173056 3.860379 4.168111 3.147369 4.592688 4.058115 5.106846 5.276778 4.001376 4.388823 6.842581 8.263332 3.702782 0.000000 2.778779 4.975533 2.162348 5.037668 2.898264 2.925279 3.655143 3.657109 4.050293 1.116001 2.746175 2.177472 3.315099 3.234642 4.538836 4.480524 5.186495 4.130986 4.668037 5.569017 5.841527 5.391560 6.745915 3.825990 1.798996 0.000000 2.756357 3.633446 2.171474 4.789321 2.924143 3.208726 4.371785 4.568372 5.133896 2.748733 1.115467 3.300177 2.166999 2.954032 5.253487 5.470361 6.504584 4.213833 5.314880 6.595445 7.124520 4.573348 5.963311 3.102073 3.763912 2.580757 0.000000 3.435345 4.758627 2.122529 5.921071 2.685082 3.608112 4.028529 4.919860 5.119736 3.399068 1.107069 3.865229 2.177964 3.773435 4.600807 6.063336 6.426672 5.180012 6.160875 6.016872 6.793218 5.757258 7.185652 2.296337 4.225838 3.757209 1.799163 0.000000 2.061377 7.075400 3.429980 7.431478 4.674836 5.227186 5.081250 5.823596 5.751779 2.193272 3.851598 1.102775 3.335845 5.676250 5.358503 6.740073 6.596829 6.606200 7.079325 6.249014 6.811250 7.631055 8.889625 5.499088 2.565543 2.482444 4.081498 4.895124 0.000000 2.123543 7.458907 2.735264 7.960933 4.047992 5.092409 4.326212 5.749759 5.355606 2.176685 3.290707 1.111772 2.688543 5.804487 4.244311 6.933659 6.178202 6.976752 7.463679 5.234480 6.114979 8.159196 9.553369 4.666129 2.477391 3.095718 3.993635 4.090729 1.811812 0.000000 2.123604 6.670122 2.727838 7.804484 4.044544 5.236756 4.900398 6.326739 6.162742 3.284132 2.179160 2.686010 1.111832 5.646384 4.948876 7.568969 7.256440 7.012964 7.854892 6.252566 7.282717 7.659650 9.037056 4.092133 4.072696 3.998976 3.089552 2.490547 3.672743 2.482488 0.000000 2.061988 5.631719 3.429459 7.162112 4.680398 5.469509 5.890889 6.752722 6.972594 3.857520 2.194086 3.336948 1.102727 5.417235 6.287838 7.801134 8.225597 6.680621 7.759762 7.650443 8.511284 6.729169 7.954655 4.692059 4.894175 4.103489 2.471694 2.564453 4.112538 3.674009 1.812776 0.000000 4.852517 2.186486 3.311031 2.731846 2.972339 2.194004 4.344677 3.471029 4.555295 3.880792 3.010984 5.013820 4.390246 1.090303 5.601981 3.953896 5.940467 2.172150 3.448025 6.773196 6.911550 2.772349 4.293859 3.090557 4.539067 3.370000 2.264346 3.189383 5.651231 5.744520 5.187711 4.686541 0.000000 5.226684 7.993271 3.046248 8.040225 2.914533 4.310578 2.171191 4.523599 3.452751 3.751128 4.192965 4.362689 4.735638 5.562937 1.095192 5.909761 3.955626 6.740046 6.875628 2.193927 3.459385 8.555341 10.083708 3.073346 3.407724 4.730058 5.116723 4.210436 5.214172 3.807282 4.235128 5.741158 5.841849 0.000000 7.980613 6.440660 5.730268 4.602710 4.626981 3.458774 4.279798 2.188665 2.953133 5.650099 6.719550 7.146069 8.009684 3.959469 5.411674 1.095417 3.175245 3.453328 2.172636 5.527413 4.583824 5.933728 7.003719 5.262721 5.195884 5.310313 6.514221 7.055860 7.417110 7.623224 8.455722 8.796002 5.049010 6.397368 0.000000 8.123511 8.282661 5.688423 6.883748 4.626015 4.286203 3.461851 2.954783 2.189569 5.648875 7.023721 6.989570 8.125613 5.420721 3.956479 3.175098 1.095961 5.532499 4.577016 3.454723 2.183000 8.076424 9.335992 5.262729 4.829813 5.803816 7.235429 7.308729 7.316625 7.087339 8.235140 9.101261 6.419459 5.051550 2.664611 0.000000 8.180154 4.895465 6.356499 2.632315 5.439298 3.906777 5.769951 3.427028 4.783964 6.295469 6.871991 7.724338 8.200037 3.460281 7.116266 2.173165 5.466776 2.184327 1.098015 7.587938 6.873931 4.026751 4.779010 5.938715 6.240785 5.588355 6.284282 7.207425 7.955712 8.463334 8.907484 8.732821 4.346379 7.926744 2.496307 5.133024 0.000000 7.349331 9.933007 5.245859 9.484743 4.813131 5.796458 3.424214 5.367873 3.914511 5.530865 6.576663 6.192720 7.123594 7.190807 2.182928 6.508021 3.449977 8.077139 7.774165 1.095787 2.178466 10.269330 11.760821 5.125353 4.750685 6.406061 7.387640 6.672359 6.761893 5.592348 6.630759 8.175864 7.747743 2.530022 6.578867 4.351854 8.679450 0.000000 8.546552 10.039231 6.233318 9.013132 5.428734 5.778803 3.908802 4.788662 3.428441 6.272190 7.671203 7.282296 8.497456 7.127330 3.450104 5.474600 2.177942 7.599922 6.876504 2.177696 1.096036 10.065100 11.440550 5.933866 5.320982 6.821794 8.208999 7.877774 7.660853 6.993205 8.279951 9.559592 7.961012 4.360299 5.145019 2.510468 7.559380 2.499007 0.000000 7.952937 3.222815 6.620584 1.023151 5.981634 4.506591 6.817395 4.739488 6.215598 6.663814 6.638235 7.907041 7.893037 3.381058 8.220388 3.938103 7.212903 2.077138 2.530690 8.996273 8.554184 2.061560 2.505704 6.302054 6.976566 5.791910 5.777446 6.923979 8.166998 8.790941 8.773981 8.147327 3.736552 8.816953 4.617450 7.107451 2.280963 10.084556 9.382900 0.000000 9.107504 3.186885 8.126375 2.756918 7.631801 6.357235 8.730629 6.919820 8.366405 8.375667 7.709395 9.430856 8.860580 5.020465 10.104914 6.316651 9.478437 4.133490 4.948526 11.043337 10.761093 2.191068 1.105949 7.679787 8.919139 7.514815 6.733027 7.800298 9.763072 10.342886 9.806550 8.808667 4.853033 10.536035 7.050674 9.467363 4.737272 12.104938 11.649051 2.550934 0.000000 8.287750 2.559413 7.823060 3.368418 7.641360 6.581290 8.929473 7.427299 8.813285 8.043081 7.132073 8.857891 8.060328 5.178252 10.246491 7.092520 10.056430 4.673216 5.796783 11.333940 11.246047 2.147537 1.099136 7.675008 8.765790 7.171327 6.076410 7.265074 9.171552 9.808475 9.070188 7.820906 4.677541 10.518228 7.969276 10.205241 5.827162 12.353684 12.212203 3.573934 1.792087 0.000000 8.388148 3.176294 7.854604 2.765308 7.610428 6.343177 8.716079 6.919178 8.364895 7.806880 7.449389 8.718617 8.413787 5.008310 10.085005 6.330508 9.484882 4.136369 4.965465 11.031416 10.761490 2.189802 1.105903 7.872699 8.373833 6.815774 6.388068 7.780265 8.871867 9.726834 9.443830 8.358871 4.837267 10.504631 7.074328 9.483654 4.768460 12.089716 11.654064 2.572005 1.790871 1.791520 0.000000 0.3240345 0.1920351 0.1303909 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 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= 15931 NPrTT= 81546 LenC2= 13892 LenP2D= 43856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.14D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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 -994.299132794648 -994.311937969935 -0.012805175287 -994.531064939089 -0.219126969154 -994.511819627617 0.019245311471 -994.649295044593 -0.137475416976 -994.659788489917 -0.010493445324 -994.660712935781 -0.000924445863 -994.660905185998 -0.000192250217 -994.660920567465 -0.000015381467 -994.661034749415 -0.000114181949 -994.661040006849 -0.000005257434 -994.661036817118 0.000003189730 -994.661041286193 -0.000004469075 -994.661041408486 -0.000000122293 -994.661041412945 -0.000000004459 -994.661041413283 -0.000000000338 -994.661041413303 -0.000000000020 -994.661041413310 -0.000000000007 -994.661041413 18 9.905443346210e+02 -6.089796494946e+03 2.218354332569e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.62152740e-01 -1.61628843e+00 3.48327595e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 7 7 6 6 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 -0.013390023 0.008961417 0.011313103 0.017898856 0.062491589 -0.034262558 -0.011748866 -0.000722564 0.000739925 0.002634753 0.004706280 -0.002393093 0.006984720 -0.000163270 -0.006272031 0.015051603 -0.004414478 0.000114859 -0.013492748 -0.008732615 0.000261772 0.007651681 0.013448536 -0.006351601 -0.011380216 0.010303828 -0.005366942 0.010748736 0.000519139 -0.001123765 0.004830182 0.003825819 -0.004024482 -0.000931180 -0.003752723 0.009228058 -0.010192607 0.001114613 -0.004321260 -0.010630226 0.010588657 -0.005771448 0.005232917 0.007230604 -0.003571385 -0.002128453 -0.010257934 0.005220357 0.007525892 -0.007325642 0.003554152 -0.019708530 -0.000049598 0.000885449 0.003506908 -0.002856102 0.001344578 0.008490084 0.009938781 -0.004461043 0.003953034 -0.012164453 0.005761437 -0.007745385 -0.061580894 0.033419114 -0.018756117 0.003767873 -0.001387240 -0.000051398 0.002786431 0.008046111 -0.002528134 0.002379546 -0.001679056 -0.002568505 0.001180263 -0.000962089 0.002699107 0.004628357 0.002271644 0.001083298 -0.000107255 0.001461598 0.006359948 -0.003891980 0.001185592 0.006465497 -0.002068168 -0.000847080 0.003299362 -0.000348666 -0.006012025 0.001404239 -0.001036253 -0.007413213 0.000420337 -0.009495222 0.001955762 0.000101419 0.003755893 -0.001774319 0.001727409 -0.004186399 0.001924123 -0.000085642 -0.005911234 0.002994863 -0.005276437 -0.004632969 0.002351358 0.004984058 0.001114071 -0.000553914 0.004421390 -0.002226741 0.001116420 -0.002111464 0.000891127 -0.000467600 0.000800986 -0.005617159 -0.001299563 0.003419984 -0.000127773 -0.000061563 0.001029532 -0.001962732 0.005226999 0.062491589 0.010766015 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -994.674609061019 -994.674668517368 -0.000059456349 -994.674667938066 0.000000579302 -994.674668997414 -0.000001059348 -994.674669044149 -0.000000046734 -994.674669088486 -0.000000044337 -994.674669089459 -0.000000000973 -994.674669089548 -0.000000000090 -994.674669089549 -0.000000000001 -994.674669090 9 9.897399050542e+02 -6.038771728206e+03 2.193250788158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 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. Fock matrices will be formed incrementally for 20 cycles. (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 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 -18.749712 -18.744232 -14.050031 -13.992256 -10.014774 -9.960497 -9.939243 -9.931145 -9.930408 -9.916462 -9.915974 -9.913796 -9.912478 -9.912168 -9.911843 -9.910974 -9.910851 -9.907288 -9.907151 -9.906568 -9.905400 -9.903315 -9.902903 -0.957076 -0.922691 -0.869914 -0.842629 -0.799034 -0.768687 -0.726741 -0.699635 -0.691019 -0.681638 -0.676378 -0.646157 -0.641674 -0.596093 -0.582674 -0.579366 -0.548757 -0.544029 -0.522105 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6PZ 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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 1.13243 0.85935 0.95006 0.90196 1.17414 1.23774 0.98798 0.36474 0.42986 0.20888 1.13252 0.85920 0.97307 0.86442 1.31673 1.03939 1.02163 0.43510 0.26435 0.35532 1.15937 0.83092 0.82713 0.74354 1.13168 0.94765 0.93715 0.31286 0.14997 0.05517 1.15915 0.83111 0.82404 0.74958 0.96942 1.02227 1.12629 0.12859 0.22235 0.41696 1.17433 0.81387 0.72425 0.66703 0.87260 0.81549 0.92050 0.15808 0.03741 0.21274 1.17439 0.81361 0.75048 0.46576 0.92785 0.87213 0.78289 -0.12903 -0.05155 0.10669 1.17437 0.81369 0.75208 0.43107 0.91385 0.88585 0.78970 -0.04598 -0.10341 0.11430 1.17432 0.81372 0.75152 0.45964 0.90737 0.90052 0.80953 -0.04596 -0.11568 0.14489 1.17435 0.81371 0.75285 0.45946 0.91501 0.89645 0.79949 -0.08464 -0.02004 0.13112 1.17430 0.81417 0.73125 0.62965 0.95327 0.90189 0.79004 0.20283 0.07772 0.06152 1.17431 0.81419 0.73366 0.61896 0.86383 0.85929 0.91843 0.14658 0.03800 0.16422 1.17441 0.81413 0.74448 0.61458 0.82500 0.83395 0.92521 0.13107 0.08122 0.17961 1.17441 0.81412 0.74305 0.62126 0.96562 0.90655 0.71241 0.19733 0.12213 0.06211 1.17429 0.81385 0.74278 0.61915 0.93311 0.90274 0.80662 0.13082 0.20526 0.23662 1.17437 0.81398 0.75035 0.57016 0.91737 0.91578 0.78692 0.04337 0.22702 0.24004 1.17435 0.81402 0.74795 0.55430 0.91735 0.90687 0.79723 0.11400 0.15161 0.22109 1.17435 0.81402 0.74842 0.55541 0.91376 0.90748 0.79876 0.04849 0.20215 0.24122 1.17439 0.81402 0.76327 0.32082 0.80414 0.92634 0.83777 -0.10278 -0.16903 0.11409 1.17433 0.81408 0.74407 0.57319 0.92260 0.88623 0.81831 0.17249 0.15297 0.23942 1.17442 0.81415 0.75458 0.52619 0.93271 0.88390 0.78472 0.12967 0.03470 0.20550 1.17442 0.81413 0.75517 0.53059 0.92703 0.88925 0.78358 0.08794 0.06613 0.20601 1.17458 0.81419 0.79341 0.24842 0.89536 0.81885 0.75419 0.07038 0.07873 0.14135 1.17419 0.81430 0.72473 0.72632 0.87155 0.93874 0.92883 0.16156 0.24496 0.21492 0.50938 0.24390 0.51268 0.25939 0.51025 0.27925 0.51157 0.27542 0.51397 0.28227 0.51583 0.27173 0.51209 0.29796 0.51201 0.30125 0.51568 0.27044 0.50612 0.17645 0.51453 0.22109 0.51610 0.24255 0.51646 0.24579 0.51561 0.26559 0.51593 0.25768 0.51606 0.25925 0.49812 0.19134 0.50523 0.25899 0.50486 0.22509 0.50499 0.25706 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 O O N N C C 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 -0.247129 -0.261734 -0.095436 -0.449765 -0.396303 0.286780 0.274484 0.200118 0.162244 -0.336635 -0.331480 -0.323666 -0.318994 -0.565253 -0.439356 -0.398769 -0.404091 0.516967 -0.497682 -0.240533 -0.234248 0.210537 -0.800077 0.246718 0.227925 0.210500 0.213004 0.203757 0.212432 0.189957 0.186736 0.213879 0.317427 0.264376 0.241342 0.237752 0.218803 0.226398 0.224696 0.310542 0.235787 0.270042 0.237949 0.00000 -3.00514885e-01 -1.79532230e+00 3.42717536e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7638 -4.5633 0.8711 4.7080 -114.8653 -132.3182 -135.4528 17.6864 -4.4995 -12.0736 12.6801 -4.7727 -7.9074 17.6864 -4.4995 -12.0736 -32.3814 -108.1444 -5.4936 -4.6938 -86.9855 32.3272 7.2076 4.3320 -12.2998 4.9413 -5613.7933 -4045.4386 -567.9899 91.6230 -148.2554 -155.5093 -232.0548 -11.8226 34.0228 -1550.7033 -1246.1841 -736.7845 -50.5128 28.5631 -48.8624 0 -994.6746691 7.046E-9 8.003E-5 9.4273702,-3.5484165,-5.8789537,13.1493805,-3.3452887,-8.976407 C01 [X(C19H20N2O2)] -0.3005149 -1.7953223 0.3427175 @ 0.000091824 0.000044011 -0.000018812 0.000100925 -0.000253315 0.000014132 0.000109221 0.000135255 -0.000019148 0.000208707 -0.000125923 -0.000058785 -0.000079261 -0.000128016 0.000111453 0.000037635 0.000084799 -0.000112961 0.000035698 -0.000085210 -0.000031453 0.000072212 0.000066001 -0.000045770 -0.000008561 0.000029288 0.000024525 0.000063612 -0.000055449 0.000222246 -0.000152821 0.000065731 -0.000158721 -0.000091208 0.000007835 -0.000052802 -0.000041886 -0.000048338 0.000118725 -0.000119715 -0.000139154 0.000034910 -0.000089069 0.000037330 -0.000009568 -0.000011471 -0.000006133 0.000011131 -0.000068819 -0.000014365 -0.000011680 -0.000087258 -0.000003488 -0.000001990 0.000009088 0.000026727 -0.000009606 0.000018869 -0.000056957 0.000013444 0.000040845 0.000026132 -0.000031133 -0.000082449 0.000524600 0.000138222 0.000018001 -0.000122985 -0.000108227 0.000012641 -0.000038545 0.000003062 0.000023363 -0.000004171 0.000000222 -0.000007424 -0.000010585 -0.000026980 0.000018213 0.000033899 0.000022390 0.000009416 0.000042147 -0.000029909 0.000021160 -0.000029704 0.000000888 0.000014471 0.000023715 0.000011231 -0.000012350 0.000004528 0.000026765 -0.000006908 -0.000000552 -0.000031151 -0.000030199 0.000045914 -0.000002336 0.000032064 0.000026468 0.000011066 -0.000010368 -0.000035782 -0.000002564 0.000015361 -0.000033676 0.000003327 0.000014364 -0.000050746 0.000008176 -0.000003144 0.000045909 -0.000021305 -0.000012138 -0.000024827 0.000009699 -0.000020313 -0.000000658 -0.000028103 -0.000008785 -0.000038218 0.000010459 -0.000057761 -0.000001366 -0.000015120 0.000034220 0.000037873 0.000032052 288.2154999999998 AuxInfo=1/0/N:23,21,20,17,15,19,16,10,11,12,13,14,22,18,9,8,7,6,5,4,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:43OO1NNCC3C3C3C3CCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7s8;s3;s3;s1s10;s1s11;s6;s7;s8;s9;s4s14;s16s18;s15;s17s20;s2s4;s22;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s20;s21;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000224091 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:23,21,20,17,15,19,16,10,11,12,13,14,22,18,9,8,7,6,5,4,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:43OO1NNCC3C3C3C3CCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7s8;s3;s3;s1s10;s1s11;s6;s7;s8;s9;s4s14;s16s18;s15;s17s20;s2s4;s22;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s20;s21;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31592.inp" -scrdir="/scratch/" chk=000224091-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000224091 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 16 14 14 12 12 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 15.9949146 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 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 0 0 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| 0.000580 0.000102 0.082809 0.022016 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.250733e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1861.1063423260 270 632 270 82 82 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 0 288.2154999999998 AuxInfo=1/0/N:23,21,20,17,15,19,16,10,11,12,13,14,22,18,9,8,7,6,5,4,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:43OO1NNCC3C3C3C3CCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7s8;s3;s3;s1s10;s1s11;s6;s7;s8;s9;s4s14;s16s18;s15;s17s20;s2s4;s22;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s20;s21;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.097307 0.000000 2.890026 5.313980 0.000000 7.064778 2.350450 5.729792 0.000000 4.342932 5.153997 1.484884 5.154601 0.000000 5.060427 4.273417 2.605388 3.757402 1.548897 0.000000 5.246289 6.523403 2.506808 6.131532 1.533734 2.390766 0.000000 6.082967 5.356113 3.602769 4.249562 2.439029 1.426785 2.354507 0.000000 6.186051 6.611218 3.564917 5.707068 2.437035 2.362574 1.425175 1.476250 0.000000 2.487893 5.704866 1.483978 5.871483 2.507241 3.099638 3.079366 3.796336 3.794255 0.000000 2.483525 4.639436 1.483845 5.657595 2.514229 3.334029 3.845756 4.618143 4.861721 2.442670 0.000000 1.474109 6.593707 2.461728 7.091232 3.820262 4.587598 4.349016 5.331090 5.213926 1.537954 2.872184 0.000000 1.473278 5.718012 2.460614 6.924717 3.823612 4.749092 4.911297 5.937939 6.023853 2.874673 1.539247 2.411038 0.000000 5.250882 2.915844 3.337666 2.501671 2.659615 1.403051 3.772497 2.468496 3.699038 3.757105 3.513294 5.105394 4.935896 0.000000 5.612080 7.788050 3.163222 7.525803 2.642787 3.773149 1.403140 3.689542 2.460792 3.701110 4.493856 4.613440 5.256860 5.130481 0.000000 7.102383 5.409075 4.860126 3.736946 3.775838 2.457366 3.739656 1.410991 2.628305 4.874825 5.733587 6.394144 7.064907 2.864158 5.023786 0.000000 7.299051 7.948445 4.796391 6.836401 3.773846 3.748573 2.461991 2.630297 1.412382 4.869607 6.171361 6.170202 7.226499 5.034447 2.860544 3.333018 0.000000 6.401449 3.000115 4.664475 1.425425 3.918492 2.429545 4.757708 2.825952 4.281684 4.837097 4.887713 6.202542 6.247235 1.425302 6.159212 2.464528 5.426030 0.000000 7.229291 4.398880 5.280309 2.430615 4.342425 2.808811 4.735686 2.431122 3.859787 5.302564 5.833136 6.763420 7.186099 2.469668 6.105740 1.409573 4.720818 1.423633 0.000000 6.813968 8.950221 4.496909 8.412413 3.899531 4.757433 2.428621 4.273641 2.818795 4.787981 5.880673 5.663708 6.595859 6.158642 1.418656 5.418035 2.462816 6.999470 6.678444 0.000000 7.564071 9.016659 5.162055 8.112359 4.333530 4.744715 2.812842 3.862980 2.432801 5.280154 6.589570 6.355824 7.461351 6.116097 2.462022 4.724951 1.415375 6.688861 6.093777 1.417770 0.000000 6.938947 1.266281 5.991097 1.398189 5.645418 4.475690 6.850576 5.279768 6.671044 6.228330 5.563738 7.254131 6.708131 3.078679 8.198191 5.000613 7.909051 2.549272 3.777442 9.232669 9.103619 0.000000 8.209298 2.455538 7.489850 2.452328 7.172544 5.964976 8.350920 6.657212 8.088695 7.648532 6.997199 8.601122 8.044172 4.581026 9.710344 6.183077 9.267997 3.842224 4.839361 10.712478 10.513301 1.529747 0.000000 4.820812 5.166456 2.083324 5.430947 1.110620 2.178112 2.174968 3.138242 3.137645 3.415439 2.606692 4.540361 3.973606 3.003347 3.011611 4.399687 4.400472 4.305609 4.858547 4.303146 4.856718 5.775918 7.291572 0.000000 3.435132 6.465527 2.120498 6.280604 2.676238 3.233797 2.655778 3.507166 3.202967 1.105441 3.396839 2.173056 3.860380 4.168111 3.147369 4.592688 4.058115 5.106846 5.276778 4.001375 4.388823 6.842581 8.263332 3.702783 0.000000 2.778779 4.975533 2.162347 5.037668 2.898263 2.925278 3.655143 3.657109 4.050293 1.116001 2.746175 2.177471 3.315099 3.234641 4.538836 4.480524 5.186495 4.130986 4.668037 5.569016 5.841527 5.391560 6.745915 3.825990 1.798996 0.000000 2.756356 3.633446 2.171473 4.789322 2.924143 3.208725 4.371785 4.568373 5.133896 2.748733 1.115467 3.300176 2.166999 2.954032 5.253486 5.470361 6.504585 4.213833 5.314881 6.595445 7.124520 4.573348 5.963311 3.102074 3.763912 2.580756 0.000000 3.435345 4.758627 2.122528 5.921071 2.685081 3.608111 4.028529 4.919860 5.119735 3.399068 1.107069 3.865229 2.177964 3.773434 4.600806 6.063336 6.426671 5.180012 6.160875 6.016872 6.793218 5.757258 7.185652 2.296337 4.225838 3.757208 1.799163 0.000000 2.061378 7.075401 3.429980 7.431479 4.674837 5.227186 5.081250 5.823596 5.751779 2.193272 3.851598 1.102775 3.335845 5.676250 5.358504 6.740073 6.596829 6.606201 7.079325 6.249014 6.811251 7.631055 8.889626 5.499088 2.565544 2.482445 4.081497 4.895124 0.000000 2.123543 7.458907 2.735264 7.960933 4.047992 5.092409 4.326212 5.749759 5.355606 2.176685 3.290707 1.111772 2.688543 5.804486 4.244311 6.933659 6.178202 6.976752 7.463679 5.234480 6.114979 8.159197 9.553369 4.666129 2.477391 3.095717 3.993635 4.090729 1.811812 0.000000 2.123603 6.670122 2.727839 7.804484 4.044545 5.236756 4.900398 6.326739 6.162742 3.284132 2.179160 2.686010 1.111833 5.646385 4.948876 7.568970 7.256441 7.012964 7.854893 6.252566 7.282717 7.659651 9.037057 4.092134 4.072696 3.998976 3.089552 2.490547 3.672743 2.482488 0.000000 2.061988 5.631718 3.429458 7.162112 4.680399 5.469509 5.890890 6.752723 6.972594 3.857521 2.194085 3.336948 1.102727 5.417234 6.287838 7.801135 8.225597 6.680621 7.759762 7.650443 8.511284 6.729169 7.954655 4.692059 4.894175 4.103488 2.471693 2.564453 4.112539 3.674010 1.812777 0.000000 4.852517 2.186486 3.311031 2.731846 2.972340 2.194004 4.344677 3.471030 4.555296 3.880792 3.010984 5.013819 4.390246 1.090303 5.601981 3.953896 5.940468 2.172150 3.448025 6.773196 6.911550 2.772350 4.293859 3.090557 4.539067 3.370000 2.264346 3.189383 5.651231 5.744520 5.187711 4.686541 0.000000 5.226684 7.993272 3.046248 8.040225 2.914534 4.310578 2.171192 4.523599 3.452751 3.751128 4.192965 4.362689 4.735638 5.562937 1.095192 5.909762 3.955626 6.740047 6.875628 2.193927 3.459386 8.555342 10.083708 3.073346 3.407724 4.730058 5.116723 4.210436 5.214172 3.807282 4.235128 5.741158 5.841849 0.000000 7.980612 6.440660 5.730268 4.602710 4.626981 3.458774 4.279797 2.188665 2.953133 5.650099 6.719550 7.146069 8.009683 3.959470 5.411674 1.095416 3.175246 3.453329 2.172635 5.527413 4.583824 5.933728 7.003719 5.262721 5.195884 5.310313 6.514221 7.055859 7.417110 7.623224 8.455722 8.796002 5.049011 6.397368 0.000000 8.123511 8.282661 5.688423 6.883748 4.626015 4.286204 3.461851 2.954783 2.189570 5.648876 7.023721 6.989570 8.125613 5.420721 3.956479 3.175098 1.095961 5.532500 4.577016 3.454723 2.183000 8.076425 9.335992 5.262730 4.829813 5.803816 7.235429 7.308728 7.316626 7.087339 8.235141 9.101261 6.419460 5.051551 2.664611 0.000000 8.180154 4.895466 6.356499 2.632315 5.439298 3.906777 5.769951 3.427028 4.783964 6.295469 6.871992 7.724338 8.200037 3.460282 7.116266 2.173165 5.466776 2.184327 1.098015 7.587938 6.873930 4.026752 4.779010 5.938716 6.240785 5.588355 6.284283 7.207425 7.955712 8.463334 8.907484 8.732821 4.346380 7.926744 2.496307 5.133024 0.000000 7.349331 9.933007 5.245859 9.484743 4.813131 5.796458 3.424213 5.367872 3.914511 5.530864 6.576663 6.192720 7.123595 7.190807 2.182928 6.508021 3.449976 8.077139 7.774165 1.095786 2.178466 10.269330 11.760821 5.125353 4.750684 6.406061 7.387640 6.672359 6.761893 5.592348 6.630759 8.175865 7.747743 2.530022 6.578867 4.351854 8.679449 0.000000 8.546552 10.039231 6.233318 9.013132 5.428734 5.778804 3.908802 4.788662 3.428441 6.272190 7.671203 7.282295 8.497455 7.127330 3.450103 5.474600 2.177941 7.599922 6.876504 2.177696 1.096036 10.065100 11.440550 5.933866 5.320982 6.821793 8.208998 7.877774 7.660852 6.993204 8.279951 9.559592 7.961012 4.360299 5.145019 2.510468 7.559379 2.499006 0.000000 7.952938 3.222814 6.620584 1.023151 5.981634 4.506591 6.817395 4.739489 6.215598 6.663814 6.638235 7.907041 7.893037 3.381059 8.220388 3.938103 7.212903 2.077138 2.530691 8.996273 8.554183 2.061560 2.505704 6.302054 6.976567 5.791910 5.777447 6.923979 8.166999 8.790941 8.773981 8.147327 3.736552 8.816953 4.617450 7.107451 2.280963 10.084556 9.382900 0.000000 9.107504 3.186884 8.126374 2.756917 7.631800 6.357234 8.730629 6.919820 8.366405 8.375667 7.709395 9.430855 8.860579 5.020464 10.104913 6.316650 9.478437 4.133489 4.948526 11.043337 10.761092 2.191067 1.105948 7.679786 8.919139 7.514814 6.733027 7.800297 9.763072 10.342885 9.806550 8.808666 4.853032 10.536035 7.050674 9.467362 4.737272 12.104937 11.649050 2.550933 0.000000 8.287750 2.559413 7.823060 3.368418 7.641360 6.581290 8.929473 7.427299 8.813285 8.043081 7.132073 8.857890 8.060328 5.178252 10.246490 7.092519 10.056430 4.673215 5.796783 11.333940 11.246047 2.147536 1.099136 7.675008 8.765790 7.171327 6.076411 7.265074 9.171552 9.808475 9.070188 7.820906 4.677541 10.518228 7.969276 10.205241 5.827162 12.353683 12.212203 3.573934 1.792087 0.000000 8.388148 3.176294 7.854604 2.765308 7.610427 6.343177 8.716079 6.919178 8.364894 7.806880 7.449389 8.718617 8.413787 5.008310 10.085004 6.330508 9.484882 4.136369 4.965465 11.031415 10.761489 2.189802 1.105903 7.872699 8.373833 6.815774 6.388068 7.780264 8.871867 9.726834 9.443830 8.358871 4.837267 10.504631 7.074328 9.483654 4.768460 12.089715 11.654064 2.572005 1.790871 1.791520 0.000000 C19H20N2O2 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 0 288.2154999999998 AuxInfo=1/0/N:23,21,20,17,15,19,16,10,11,12,13,14,22,18,9,8,7,6,5,4,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:43OO1NNCC3C3C3C3CCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7s8;s3;s3;s1s10;s1s11;s6;s7;s8;s9;s4s14;s16s18;s15;s17s20;s2s4;s22;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s20;s21;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3240345 0.1920351 0.1303909 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= 15931 NPrTT= 81546 LenC2= 13892 LenP2D= 43856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.14D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 261 261 262 262 262 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -994.320502645591 -994.277405702547 0.043096943044 -994.526554387724 -0.249148685177 -994.529834859457 -0.003280471733 -994.649247185107 -0.119412325650 -994.673325869946 -0.024078684839 -994.674373940511 -0.001048070565 -994.674640577673 -0.000266637162 -994.674667576167 -0.000026998493 -994.674670468524 -0.000002892358 -994.674637877003 0.000032591522 -994.674645488743 -0.000007611741 -994.674643702553 0.000001786190 -994.674645743490 -0.000002040937 -994.674645795788 -0.000000052298 -994.674645796702 -0.000000000914 -994.674645796882 -0.000000000180 -994.674645796886 -0.000000000004 -994.674645796908 -0.000000000022 -994.674645797 19 9.897401316014e+02 -6.038772029278e+03 2.193250909553e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241024 IEndB= 241024 NGot= 402653184 MDV= 402501971 LenX= 402501971 LenY= 402428630 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652480 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 131 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 8.26D+02 2.27D+01. AX will form 131 AO Fock derivatives at one time. 131 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.44D+02 2.78D+00. 131 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 7.00D-01 6.52D-02. 129 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 4.09D-04 1.71D-03. 89 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 6.03D-08 1.80D-05. 10 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 6.61D-12 3.08D-07. 2 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 3.86D-15 4.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 623 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.708 -19.153 232.055 -7.258 -32.077 139.295 609.789 -37.482 444.153 -20.548 -105.075 255.268 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7701.200S Sat Dec 2 19:16:57 2017 -18.74971 -18.74423 -14.05003 -13.99226 -10.01477 -9.96049 -9.93923 -9.93114 -9.93041 -9.91646 -9.91597 -9.91379 -9.91247 -9.91216 -9.91185 -9.91097 -9.91084 -9.90728 -9.90715 -9.90657 -9.90539 -9.90331 -9.90290 -0.95708 -0.92269 -0.86991 -0.84263 -0.79903 -0.76869 -0.72674 -0.69963 -0.69102 -0.68163 -0.67637 -0.64615 -0.64167 -0.59609 -0.58267 -0.57937 -0.54875 -0.54403 -0.52210 -0.51442 -0.49845 -0.47740 -0.46531 -0.44501 -0.43694 -0.43035 -0.41511 -0.41363 -0.41241 -0.40742 -0.40452 -0.39390 -0.38943 -0.38644 -0.37312 -0.36949 -0.36731 -0.35753 -0.35615 -0.35353 -0.35126 -0.34038 -0.33229 -0.32669 -0.31730 -0.31420 -0.30687 -0.30122 -0.29942 -0.28981 -0.27899 -0.24877 -0.23478 -0.22978 -0.22344 -0.20973 -0.19628 -0.18600 -0.16330 -0.06870 -0.05232 -0.03274 -0.02923 0.00983 0.03935 0.05821 0.07847 0.08275 0.09171 0.09742 0.10223 0.10829 0.11171 0.11867 0.12172 0.12264 0.12928 0.13047 0.13307 0.13549 0.14043 0.14830 0.15386 0.15976 0.16216 0.17305 0.17410 0.17558 0.18012 0.18338 0.18755 0.19833 0.20521 0.20724 0.21097 0.21615 0.22044 0.22168 0.22646 0.23115 0.24404 0.24591 0.25055 0.25646 0.25975 0.26319 0.27077 0.27736 0.28410 0.28747 0.29320 0.30141 0.30252 0.30622 0.30883 0.32585 0.32634 0.32768 0.33301 0.34271 0.34619 0.34928 0.36089 0.36190 0.36470 0.36965 0.37402 0.37702 0.38272 0.38553 0.39026 0.39577 0.40194 0.40431 0.41249 0.42145 0.42319 0.42694 0.43087 0.44094 0.44259 0.45155 0.45738 0.46975 0.48361 0.49592 0.50012 0.50458 0.50954 0.52089 0.52878 0.53794 0.55317 0.55659 0.56023 0.57293 0.59942 0.60329 0.61426 0.61642 0.62729 0.63392 0.65393 0.65762 0.68555 0.69804 0.71465 0.73076 0.73562 0.75251 0.76088 0.77333 0.78897 0.81853 0.82896 0.84283 0.85666 0.88236 0.89640 0.90478 0.91209 0.91655 0.92527 0.94057 0.94586 0.95356 0.97084 0.97345 0.98429 0.99149 0.99909 1.01744 1.02873 1.03346 1.03673 1.04470 1.07823 1.08279 1.09350 1.12152 1.13413 1.14149 1.14447 1.15143 1.16650 1.18420 1.19758 1.21081 1.21894 1.22848 1.23522 1.25611 1.27352 1.27488 1.32698 1.40211 1.42082 1.45567 1.47708 1.49724 1.52298 1.55193 1.68638 1.72692 22.29132 22.40467 22.45270 22.49248 22.54286 22.56434 22.58413 22.59876 22.60484 22.61920 22.63635 22.66470 22.67576 22.69017 22.72975 22.73818 22.75504 22.80425 22.82976 31.48682 31.54391 41.53305 41.53881 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 O O N N C C 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 -0.247149 -0.261704 -0.095375 -0.449641 -0.396506 0.287091 0.274470 0.200369 0.162214 -0.336665 -0.331432 -0.323630 -0.318972 -0.565193 -0.439356 -0.398838 -0.404100 0.516830 -0.497799 -0.240459 -0.234272 0.210438 -0.800062 0.246670 0.227947 0.210460 0.212953 0.203745 0.212423 0.189941 0.186732 0.213874 0.317327 0.264425 0.241349 0.237723 0.218798 0.226399 0.224702 0.310522 0.235782 0.270035 0.237933 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 O O N N C C C C C C C C C C C C C C C C C C C -0.247149 -0.261704 -0.095375 -0.139119 -0.149836 0.287091 0.274470 0.200369 0.162214 0.101742 0.085265 0.078734 0.081634 -0.247867 -0.174931 -0.157489 -0.166377 0.516830 -0.279001 -0.014060 -0.009570 0.210438 -0.056311 0.00008 -6.29071796e-01 -1.71085135e+00 3.28553560e-01 3.43707987e+02 -1.91534694e+01 2.32054532e+02 -7.25811772e+00 -3.20771734e+01 1.39294676e+02 -86.1112 -9.1051 -3.6676 -0.8635 -0.1730 -0.0008 3.3557 29.2190 43.7925 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 -86.1052 29.1743 43.7893 52.9938 61.0410 64.8609 100.4229 106.6578 136.8832 168.2900 180.4200 217.7198 239.5913 249.6930 273.1372 287.5341 308.4021 349.5406 355.4870 394.8897 418.2617 429.3054 448.4900 465.1114 476.9206 519.5624 529.1086 546.2433 569.6558 590.7121 606.1115 638.8775 643.4113 645.2370 680.9539 715.4867 736.0287 746.7078 771.6409 786.2358 801.1644 819.7722 829.3763 840.1646 851.7606 880.6971 914.8605 923.1470 932.0518 944.7268 948.3146 954.7344 986.0109 989.0532 997.1347 1000.3011 1024.1231 1025.2508 1029.2939 1051.8718 1077.7140 1084.5123 1099.3838 1108.0791 1134.5841 1143.0541 1147.1487 1162.6712 1172.5516 1188.4610 1197.9082 1216.1316 1230.0277 1233.1082 1269.0239 1274.6786 1282.3677 1295.2717 1305.7187 1312.4894 1334.2621 1352.8107 1366.2127 1370.2043 1373.1147 1375.1870 1385.9079 1437.7326 1441.7240 1445.8230 1449.6475 1450.6712 1451.6520 1457.8428 1461.9402 1467.6718 1486.7014 1511.1323 1593.4013 1595.8963 1618.8382 1622.1344 1629.8400 2900.0793 2906.3458 2950.7755 2955.0343 2964.1964 2986.9734 3024.4120 3042.0697 3071.7763 3078.3287 3081.3947 3110.3725 3121.6899 3132.8848 3136.6150 3143.6851 3145.4237 3161.2255 3196.9625 3519.8450 1.0411 5.2334 4.8819 3.4801 4.7188 4.4886 4.7960 4.3539 3.8823 3.9305 5.5425 3.1879 3.7863 3.0860 3.7850 3.8723 3.1156 4.5124 4.8230 1.9987 3.3482 4.6634 3.1300 2.8766 4.2129 4.8703 3.8401 4.7014 3.1324 3.5249 2.9293 3.0008 1.9513 2.2846 4.0777 3.9124 4.6135 1.9055 2.2255 4.1872 3.9033 3.1078 1.7470 1.8039 2.8222 1.4951 2.2918 3.7210 3.9685 1.3929 1.4598 1.5300 1.3504 2.7347 2.6596 2.6671 2.0686 2.1339 1.6591 2.0339 3.6889 2.5310 2.1841 2.0729 2.2527 2.3392 1.6561 1.3022 1.1571 1.0802 2.4323 1.9989 1.2141 2.2901 1.8103 1.3379 1.4520 1.4262 2.2722 1.4278 1.2322 1.3706 4.0033 1.2647 1.4709 1.2811 4.6862 2.7500 1.0849 1.9773 1.2158 1.5494 1.0924 2.1978 1.1094 1.0471 3.8872 2.0531 7.1595 6.1447 7.2192 7.1634 4.9054 1.0690 1.0670 1.0663 1.0664 1.0820 1.0384 1.0926 1.0913 1.0984 1.0962 1.0980 1.0883 1.0853 1.0894 1.0978 1.0954 1.0949 1.1002 1.0927 1.0764 0.0045 0.0026 0.0055 0.0058 0.0104 0.0111 0.0285 0.0292 0.0429 0.0656 0.1063 0.0890 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