Gaussian 09 GINC-KIMIK2020 CBGUSER 000049399 EM64L-G09RevD.01 17-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 301.6843999999998 0 1 AuxInfo=1/0/N:9,16,17,23,21,19,13,15,14,18,22,6,12,4,3,11,10,20,8,7,5,1,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:45ClNCCC3C3C3C3CC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s3s5;s5;s5;s3;s7;s8;s7;s8;s10;s11s14;s2;s2;s10;s11;s1s12;s13;s18s20;s19s21;s3;s4;s4;s6;s9;s9;s9;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27204.inp" -scrdir="/scratch/" chk=000049399.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 000049399 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 35 14 12 12 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 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 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 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 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 R47 1 2 2 2 3 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 21 21 22 23 20 4 16 17 4 6 9 24 25 26 6 7 8 27 10 12 11 13 28 29 30 14 18 15 19 20 31 21 32 15 33 34 35 36 37 38 39 40 22 41 23 42 22 23 43 44 45 1.7207 1.4598 1.4633 1.4634 1.5388 1.5051 1.5319 1.0845 1.0984 1.099 1.3462 1.4805 1.4803 1.0891 1.408 1.4077 1.4081 1.4075 1.0948 1.0962 1.0963 1.4732 1.4065 1.4733 1.4063 1.3942 1.089 1.394 1.0871 1.342 1.0894 1.0893 1.0958 1.0961 1.0958 1.0972 1.0937 1.096 1.3951 1.0885 1.3951 1.0885 1.3895 1.3894 1.0859 1.087 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 16 4 4 4 6 6 9 2 2 2 3 3 25 6 6 7 3 3 5 5 5 10 5 5 11 3 3 3 28 28 29 7 7 14 8 8 15 7 7 20 8 8 21 10 10 15 11 11 14 2 2 2 35 35 36 2 2 2 38 38 39 10 10 22 11 11 23 1 1 12 13 13 23 18 18 20 19 19 21 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 17 17 6 9 24 9 24 24 3 25 26 25 26 26 7 8 8 5 27 27 10 12 12 11 13 13 28 29 30 29 30 30 14 18 18 15 19 19 20 31 31 21 32 32 15 33 33 14 34 34 35 36 37 36 37 37 38 39 40 39 40 40 22 41 41 23 42 42 12 22 22 23 43 43 20 44 44 21 45 45 110.5596 110.5545 110.3491 109.4192 112.1282 110.3103 109.3266 112.5224 103.0413 111.8832 110.7619 108.8178 110.1415 108.6267 106.4263 118.5899 118.6084 122.6978 123.7263 116.092 120.1541 121.1285 119.4571 119.3952 121.1364 119.4471 119.3966 111.8975 111.3656 110.8485 107.741 107.1105 107.6658 123.8303 118.8974 117.1921 123.8293 118.8945 117.1968 120.8501 119.851 119.2983 120.8561 121.2099 117.8715 128.2999 114.8081 116.8683 128.2851 114.808 116.8836 110.6079 112.1935 110.596 108.3714 106.4958 108.3726 110.1326 112.4952 112.4734 104.6001 107.3743 109.3527 121.0789 120.5565 118.3638 121.0739 120.5729 118.3522 120.0813 120.0757 119.843 119.8411 120.0215 120.1357 119.9111 119.1837 120.9052 119.9131 119.9947 120.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 17 17 17 4 4 4 17 17 17 4 4 4 16 16 16 6 6 6 9 9 9 24 24 24 4 4 9 9 24 24 4 4 4 6 6 6 24 24 24 7 7 8 8 6 6 8 8 6 6 7 7 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 7 7 18 18 7 7 14 14 8 8 19 19 8 8 15 15 7 7 31 31 8 8 32 32 10 10 33 33 10 10 41 41 11 11 42 42 1 1 12 12 13 13 43 43 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 4 4 4 16 16 16 16 16 16 17 17 17 17 17 17 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 15 15 15 15 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 3 25 26 3 25 26 35 36 37 35 36 37 38 39 40 38 39 40 2 25 26 2 25 26 2 25 26 5 27 5 27 5 27 28 29 30 28 29 30 28 29 30 3 27 3 27 10 12 10 12 11 13 11 13 14 18 14 18 20 31 20 31 15 19 15 19 21 32 21 32 15 33 15 33 22 41 22 41 14 34 14 34 23 42 23 42 1 22 1 22 23 43 23 43 11 34 11 34 20 44 20 44 21 45 21 45 18 44 18 44 19 45 19 45 -177.7822 58.9113 -57.7482 59.7188 -63.5878 179.7528 176.7835 -62.0805 59.0486 -60.5975 60.5385 -178.3324 171.5621 -72.1809 51.8374 48.9401 165.197 -70.7847 178.75 -57.5936 58.6042 57.2722 -179.0714 -62.8736 -56.9481 66.7083 -177.0939 118.952 -62.9589 -117.894 60.1952 -4.0464 174.0428 -63.4049 57.2515 177.0977 175.0642 -64.2794 55.5668 55.2029 175.8593 -64.2945 176.4101 -1.6052 0.0143 -178.001 -124.0237 57.582 52.216 -126.1782 124.022 -57.6104 -52.2171 126.1505 3.061 179.7064 -178.5438 -1.8984 179.6489 -0.0736 1.2265 -178.496 -3.0603 -179.7241 178.5713 1.9075 -179.6018 -2.5375 -1.2056 175.8587 -32.932 148.9089 150.3698 -27.7894 1.5007 -178.8392 178.3681 -1.9718 32.9213 -148.9091 -150.3627 27.807 -1.5204 178.8516 -178.4047 1.9673 179.8735 -0.0967 -0.4025 179.6273 0.056 179.5811 -177.1038 2.4213 0.0085 -178.1287 178.1352 -0.002 -0.3809 179.5797 179.9518 -0.0877 0.3811 -179.4408 -179.9829 0.1953 179.6974 -0.2625 -0.3324 179.7078 0.3623 -179.816 -179.1622 0.6595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 270 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 45 45 45 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= 17391 NPrTT= 87284 LenC2= 15204 LenP2D= 47805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.36D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00297 0.00416 0.00696 0.00823 0.00890 0.01205 0.01443 0.01574 0.01654 0.01675 0.01747 0.01805 0.01893 0.02002 0.02046 0.02069 0.02075 0.02076 0.02079 0.02082 0.02152 0.02177 0.02180 0.02183 0.02197 0.02203 0.02219 0.02377 0.02399 0.03057 0.03209 0.04179 0.04556 0.04897 0.05517 0.05538 0.05634 0.05795 0.07053 0.07095 0.07456 0.07515 0.09589 0.12920 0.15340 0.15783 0.15792 0.15916 0.15984 0.15993 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16021 0.16056 0.16134 0.16189 0.16532 0.17384 0.18057 0.19204 0.19914 0.20352 0.21996 0.22134 0.22564 0.22925 0.23291 0.23666 0.24203 0.24221 0.24647 0.24778 0.24997 0.28403 0.29205 0.29896 0.30340 0.32280 0.33056 0.33833 0.33924 0.33937 0.33997 0.34093 0.34120 0.34135 0.34136 0.34172 0.34252 0.34434 0.34528 0.34778 0.34886 0.34895 0.34929 0.34982 0.34989 0.35050 0.35164 0.35251 0.35275 0.35290 0.35933 0.36223 0.36611 0.36774 0.38954 0.39639 0.41137 0.41270 0.41347 0.44070 0.44458 0.45686 0.45706 0.45855 0.46903 0.46980 0.49162 0.55179 0.61450 RFO step: Lambda=-4.05947131D-07. 1 2 3 0.00247406 0.00000282 0.00000000 0.00000161 0.00000046 0.00000046 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 R47 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 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 3.45041 2.79594 2.79063 2.78914 2.94883 2.86431 2.92935 2.08935 2.12137 2.09421 2.59117 2.83205 2.82950 2.08309 2.71098 2.68428 2.70943 2.68402 2.08601 2.09278 2.08733 2.77330 2.69566 2.77475 2.69663 2.65451 2.06678 2.66580 2.07014 2.59607 2.07721 2.07732 2.08841 2.11713 2.08734 2.08754 2.08488 2.11926 2.65896 2.07158 2.65872 2.07269 2.66174 2.67412 2.07029 2.06623 2.07001 1.96202 1.97639 1.95423 1.91662 1.92738 1.89815 1.92262 1.90303 1.89556 1.98191 1.94678 1.88006 1.90093 1.88722 1.86211 2.07357 2.14622 2.06256 2.24413 1.99758 2.03911 2.13332 2.06693 2.08054 2.13081 2.07859 2.07305 1.91294 1.93392 1.93739 1.88351 1.91078 1.88426 2.16651 2.06769 2.04883 2.16713 2.07064 2.04540 2.09872 2.08353 2.10094 2.12451 2.06703 2.09164 2.25194 1.99868 2.02852 2.24887 2.00005 2.02885 1.91357 1.98166 1.91536 1.88113 1.88420 1.88517 1.91169 1.92977 1.97112 1.87975 1.88540 1.88336 2.13442 2.07299 2.07570 2.12517 2.06906 2.08874 2.07791 2.07884 2.12640 2.08701 2.09478 2.10135 2.05772 2.11606 2.10940 2.08425 2.09730 2.10160 -2.80662 1.32066 -0.71723 1.24016 -0.91575 -2.95364 3.05551 -1.12269 0.98878 -0.97966 1.12532 -3.04639 -3.10209 -1.03326 1.07903 0.94066 3.00949 -1.16141 -3.13269 -0.95195 1.06518 1.02686 -3.07559 -1.05845 -1.05155 1.12918 -3.13687 1.99644 -1.22224 -2.16027 0.90424 -0.08171 2.98280 -0.90874 1.16806 -3.02162 -3.02882 -0.95202 1.14149 1.17125 -3.03514 -0.94163 3.09524 0.03229 -0.09115 3.12908 -2.17678 0.89000 1.00745 -2.20895 2.16943 -0.93067 -1.01670 2.16639 -0.10198 3.02055 3.11499 -0.04567 -3.04487 0.09865 0.02423 -3.11543 0.11227 -3.03595 -3.07069 0.06428 3.06539 -0.08125 -0.03610 3.10045 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-0.00027 0.00060 0.00008 -0.00028 -0.00030 -0.00021 0.00010 -0.00016 -0.00026 0.00008 0.00012 0.00033 -0.00009 0.00075 0.00025 -0.00103 -0.00057 0.00042 0.00011 -0.00013 0.00014 -0.00001 0.00018 -0.00004 -0.00013 0.00012 -0.00041 -0.00001 -0.00027 0.00015 0.00042 -0.00008 -0.00001 0.00010 -0.00031 0.00012 0.00019 -0.00004 0.00006 -0.00002 0.00003 -0.00017 0.00014 -0.00029 0.00011 0.00017 -0.00036 0.00019 0.00016 -0.00006 0.00002 -0.00018 -0.00001 0.00026 -0.00001 -0.00004 -0.00002 -0.00016 0.00030 0.00010 -0.00015 0.00007 -0.00004 -0.00003 -0.00003 -0.00004 0.00007 -0.00007 -0.00001 0.00007 0.00002 -0.00002 0.00000 -0.00007 0.00011 -0.00004 0.00001 -0.00002 0.00001 0.00161 0.00177 0.00198 0.00195 0.00211 0.00232 -0.00141 -0.00145 -0.00159 -0.00174 -0.00178 -0.00191 -0.00058 -0.00025 -0.00057 -0.00053 -0.00020 -0.00052 0.00000 -0.00037 -0.00023 -0.00007 -0.00043 -0.00029 -0.00007 -0.00044 -0.00030 0.00090 0.00023 0.00119 0.00052 0.00101 0.00033 -0.00199 -0.00250 -0.00225 -0.00258 -0.00310 -0.00285 -0.00221 -0.00273 -0.00248 -0.00032 0.00035 -0.00119 -0.00052 0.00008 0.00011 0.00087 0.00091 -0.00006 -0.00027 -0.00088 -0.00109 0.00059 0.00049 0.00055 0.00044 -0.00037 -0.00020 -0.00034 -0.00017 -0.00076 -0.00057 -0.00055 -0.00036 0.00062 0.00046 0.00041 0.00025 -0.00164 -0.00152 -0.00154 -0.00141 -0.00023 -0.00023 -0.00033 -0.00033 0.00171 0.00159 0.00152 0.00140 0.00007 0.00004 0.00024 0.00022 -0.00018 0.00001 -0.00035 -0.00016 -0.00014 -0.00004 0.00002 0.00012 -0.00003 0.00010 -0.00016 -0.00003 -0.00009 -0.00024 -0.00010 -0.00024 0.00020 0.00027 0.00022 0.00029 0.00039 0.00054 0.00021 0.00035 -0.00016 -0.00023 -0.00027 -0.00034 3.45034 2.79624 2.79067 2.78925 2.94896 2.86421 2.92921 2.08935 2.12131 2.09411 2.59082 2.83192 2.82959 2.08310 2.71099 2.68425 2.70938 2.68413 2.08587 2.09271 2.08726 2.77336 2.69548 2.77481 2.69644 2.65441 2.06676 2.66565 2.07013 2.59590 2.07716 2.07730 2.08837 2.11710 2.08724 2.08743 2.08483 2.11923 2.65890 2.07158 2.65865 2.07268 2.66167 2.67402 2.07026 2.06619 2.06998 1.96231 1.97614 1.95396 1.91722 1.92746 1.89788 1.92232 1.90282 1.89567 1.98175 1.94651 1.88014 1.90105 1.88756 1.86202 2.07432 2.14647 2.06153 2.24356 1.99800 2.03922 2.13320 2.06707 2.08054 2.13099 2.07856 2.07292 1.91306 1.93351 1.93738 1.88324 1.91093 1.88468 2.16642 2.06768 2.04893 2.16681 2.07077 2.04559 2.09868 2.08359 2.10091 2.12454 2.06686 2.09178 2.25165 1.99879 2.02869 2.24851 2.00023 2.02902 1.91351 1.98168 1.91519 1.88113 1.88446 1.88516 1.91164 1.92975 1.97096 1.88005 1.88549 1.88320 2.13450 2.07295 2.07567 2.12514 2.06902 2.08881 2.07784 2.07883 2.12647 2.08703 2.09476 2.10135 2.05765 2.11617 2.10937 2.08426 2.09728 2.10161 -2.80501 1.32243 -0.71525 1.24211 -0.91364 -2.95132 3.05410 -1.12415 0.98719 -0.98140 1.12355 -3.04830 -3.10267 -1.03350 1.07846 0.94013 3.00929 -1.16192 -3.13270 -0.95232 1.06495 1.02679 -3.07602 -1.05874 -1.05163 1.12875 -3.13716 1.99734 -1.22201 -2.15908 0.90475 -0.08070 2.98313 -0.91072 1.16556 -3.02387 -3.03140 -0.95512 1.13864 1.16904 -3.03787 -0.94411 3.09492 0.03264 -0.09234 3.12857 -2.17670 0.89012 1.00832 -2.20804 2.16937 -0.93094 -1.01758 2.16530 -0.10138 3.02104 3.11554 -0.04523 -3.04524 0.09845 0.02389 -3.11560 0.11151 -3.03652 -3.07124 0.06391 3.06601 -0.08078 -0.03569 3.10071 -0.44671 2.79633 2.71387 -0.32628 0.03800 -3.11665 -3.12147 0.00707 0.46128 -2.79748 -2.67396 0.35047 -0.04975 3.11412 3.08586 -0.03346 3.13853 0.00696 -0.00518 -3.13675 -0.00944 -3.14101 3.13742 0.00585 -0.01563 -3.03844 3.02306 0.00025 -0.00791 3.12962 -3.13643 0.00110 0.00483 -3.12823 3.12390 -0.00916 3.13650 -0.00104 -0.01512 3.13052 0.02511 -3.12504 -3.12654 0.00650 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000028 0.009855 0.002475 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.072370e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 2 3 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 21 21 22 23 20 4 16 17 4 6 9 24 25 26 6 7 8 27 10 12 11 13 28 29 30 14 18 15 19 20 31 21 32 15 33 34 35 36 37 38 39 40 22 41 23 42 22 23 43 44 45 1.8259 1.4795 1.4767 1.4759 1.5605 1.5157 1.5501 1.1056 1.1226 1.1082 1.3712 1.4987 1.4973 1.1023 1.4346 1.4205 1.4338 1.4203 1.1039 1.1074 1.1046 1.4676 1.4265 1.4683 1.427 1.4047 1.0937 1.4107 1.0955 1.3738 1.0992 1.0993 1.1051 1.1203 1.1046 1.1047 1.1033 1.1215 1.4071 1.0962 1.4069 1.0968 1.4085 1.4151 1.0955 1.0934 1.0954 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 4 4 16 4 4 4 6 6 9 2 2 2 3 3 25 6 6 7 3 3 5 5 5 10 5 5 11 3 3 3 28 28 29 7 7 14 8 8 15 7 7 20 8 8 21 10 10 15 11 11 14 2 2 2 35 35 36 2 2 2 38 38 39 10 10 22 11 11 23 1 1 12 13 13 23 18 18 20 19 19 21 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 17 17 6 9 24 9 24 24 3 25 26 25 26 26 7 8 8 5 27 27 10 12 12 11 13 13 28 29 30 29 30 30 14 18 18 15 19 19 20 31 31 21 32 32 15 33 33 14 34 34 35 36 37 36 37 37 38 39 40 39 40 40 22 41 41 23 42 42 12 22 22 23 43 43 20 44 44 21 45 45 112.4156 113.2388 111.969 109.8142 110.4308 108.7562 110.1582 109.0357 108.6077 113.5551 111.5422 107.7195 108.9151 108.13 106.6911 118.807 122.9692 118.1759 128.5792 114.4527 116.8323 122.2304 118.4266 119.2064 122.0866 119.0946 118.7772 109.6034 110.8056 111.004 107.9172 109.4795 107.9601 124.1318 118.4701 117.3896 124.1672 118.6391 117.1927 120.2479 119.3773 120.3748 121.7254 118.4319 119.8421 129.0268 114.5161 116.2254 128.851 114.5944 116.2448 109.6395 113.5408 109.7423 107.7809 107.9567 108.0125 109.5316 110.5675 112.9368 107.7016 108.0253 107.9083 122.2935 118.7737 118.9286 121.7632 118.5484 119.6761 119.0554 119.1087 121.8336 119.5769 120.0221 120.3986 117.8985 121.2412 120.8599 119.4189 120.1664 120.4129 -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 = -0.0001|-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 = 0.0|-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 = 0.0001|-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 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 16 16 16 17 17 17 4 4 4 17 17 17 4 4 4 16 16 16 6 6 6 9 9 9 24 24 24 4 4 9 9 24 24 4 4 4 6 6 6 24 24 24 7 7 8 8 6 6 8 8 6 6 7 7 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 7 7 18 18 7 7 14 14 8 8 19 19 8 8 15 15 7 7 31 31 8 8 32 32 10 10 33 33 10 10 41 41 11 11 42 42 1 1 12 12 13 13 43 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 4 4 4 4 4 4 16 16 16 16 16 16 17 17 17 17 17 17 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 15 15 15 15 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 3 25 26 3 25 26 35 36 37 35 36 37 38 39 40 38 39 40 2 25 26 2 25 26 2 25 26 5 27 5 27 5 27 28 29 30 28 29 30 28 29 30 3 27 3 27 10 12 10 12 11 13 11 13 14 18 14 18 20 31 20 31 15 19 15 19 21 32 21 32 15 33 15 33 22 41 22 41 14 34 14 34 23 42 23 42 1 22 1 22 23 43 23 43 11 34 11 34 20 44 20 44 21 45 21 45 18 44 18 44 19 45 19 -160.8078 75.668 -41.0945 71.0558 -52.4684 -169.2309 175.0677 -64.3254 56.6527 -56.1305 64.4764 -174.5455 -177.7364 -59.2013 61.8238 53.8961 172.4312 -66.5437 -179.49 -54.543 61.0305 58.8348 -176.2182 -60.6448 -60.2496 64.6974 -179.7292 114.3874 -70.0292 -123.7744 51.8089 -4.6814 170.9019 -52.0668 66.9248 -173.126 -173.5385 -54.5469 65.4023 67.1078 -173.9006 -53.9514 177.3444 1.8502 -5.2225 179.2833 -124.7203 50.9934 57.7226 -126.5637 124.299 -53.3236 -58.2526 124.1249 -5.8428 173.0647 178.4757 -2.6167 -174.4581 5.6524 1.3883 -178.5012 6.4325 -173.9471 -175.9377 3.6827 175.6337 -4.6551 -2.0683 177.643 -25.5005 160.3048 155.5811 -18.6137 2.1907 -178.5577 -178.8277 0.4239 26.3314 -160.3745 -153.2941 20.0 -2.8541 178.4235 176.7929 -1.9295 179.8347 0.3982 -0.2769 -179.7134 -0.5328 -179.9647 179.76 0.328 -0.8942 -174.0955 173.2175 0.0162 -0.4479 179.3274 -179.6983 0.0769 0.2656 -179.2495 178.974 -0.5412 179.6856 -0.0905 -0.8781 179.3457 1.4481 -179.0381 -179.1222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.6843999999998 AuxInfo=1/0/N:9,16,17,23,21,19,13,15,14,18,22,6,12,4,3,11,10,20,8,7,5,1,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:45ClNCCC3C3C3C3CC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s3s5;s5;s5;s3;s7;s8;s7;s8;s10;s11s14;s2;s2;s10;s11;s1s12;s13;s18s20;s19s21;s3;s4;s4;s6;s9;s9;s9;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.610947 0.000000 6.968609 2.484656 0.000000 7.164382 1.459793 1.538832 0.000000 5.192496 4.803547 2.515441 3.545914 0.000000 5.561649 3.790536 1.505090 2.484630 1.346187 0.000000 4.018438 6.117219 3.854716 4.757522 1.480464 2.431343 0.000000 6.343769 4.938397 2.891065 3.967873 1.480336 2.431463 2.598267 0.000000 7.856842 2.974158 1.531928 2.547698 3.531672 2.477548 4.702312 3.947044 0.000000 4.534680 7.267899 4.871839 5.978620 2.515877 3.547039 1.408048 3.195801 5.477261 0.000000 7.066907 6.077293 3.976163 5.229159 2.515880 3.547223 3.195924 1.408067 4.694317 3.167847 0.000000 2.703598 6.468481 4.503858 5.022643 2.494620 3.046518 1.407696 3.700302 5.450236 2.431041 4.493114 0.000000 7.007060 4.386056 3.001658 3.643710 2.494203 3.046611 3.699864 1.407488 4.286735 4.492600 2.430895 4.506581 0.000000 6.005043 7.486654 5.035331 6.371055 2.994616 4.006797 2.542158 3.154191 5.411466 1.473187 2.534054 3.811055 4.535354 0.000000 6.964701 7.022887 4.690272 6.085534 2.994766 4.007012 3.154416 2.542238 5.090336 2.534136 1.473271 4.535832 3.810965 1.341995 0.000000 9.067249 1.463266 3.783421 2.402590 5.904836 4.886093 7.110145 6.119058 4.312569 8.364538 7.347152 7.224385 5.426918 8.737622 8.341268 0.000000 9.286636 1.463425 2.903675 2.402645 4.986685 4.281752 6.421288 4.675927 3.504709 7.461910 5.662700 6.964820 3.861970 7.485711 6.784841 2.402508 0.000000 3.996037 8.494627 6.141526 7.142995 3.792495 4.728720 2.423786 4.539852 6.714761 1.406465 4.465905 2.778954 5.768727 2.458071 3.695040 9.509117 8.776951 0.000000 8.280008 6.611525 4.850761 5.998585 3.792314 4.728851 4.539747 2.423663 5.552590 4.465730 1.406345 5.769023 2.778784 3.694937 2.458104 7.861570 5.895638 5.671219 0.000000 1.720691 7.825556 5.857479 6.371225 3.782404 4.374028 2.436846 4.903055 6.696136 2.814022 5.476214 1.394197 5.773879 4.284608 5.263869 8.529789 8.357380 2.410437 6.731927 0.000000 8.218949 5.128436 4.108965 4.703258 3.781926 4.374185 4.902412 2.436593 5.227849 5.475530 2.813893 5.773557 1.394032 5.263416 4.284586 6.132426 4.233121 6.731375 2.410406 6.965873 0.000000 2.699590 8.739950 6.558664 7.313012 4.287633 5.065788 2.807501 5.244351 7.246349 2.439309 5.465616 2.408832 6.311232 3.756853 4.924306 9.584471 9.170863 1.395095 6.691187 1.389485 7.384326 0.000000 8.792383 6.205718 4.911673 5.784025 4.287251 5.065891 5.243935 2.807255 5.790410 5.465172 2.439190 6.311173 2.408563 4.924071 3.756909 7.331840 5.273939 6.690900 1.395149 7.384589 1.389366 7.551057 0.000000 7.560960 2.723067 1.084545 2.168601 2.671605 2.166115 4.140385 2.444736 2.067090 5.020110 3.404160 4.977532 2.325639 4.958809 4.338665 4.096829 2.549918 6.376781 4.036267 6.341917 3.206963 6.939597 3.963238 0.000000 6.755134 2.115213 2.176784 1.098356 3.470205 2.711714 4.605983 3.800715 3.496276 5.909505 5.164209 4.719711 3.245481 6.435210 6.157715 2.657550 2.695168 7.023050 5.877539 6.063051 4.313721 7.090910 5.531985 2.555097 0.000000 6.828835 2.091327 2.157779 1.098962 3.921526 2.696763 4.899972 4.666968 2.799324 6.155610 5.930800 4.948599 4.541235 6.698433 6.612100 2.618845 3.351172 7.192815 6.846215 6.203255 5.701330 7.217254 6.753484 3.061181 1.759763 0.000000 5.074300 4.181528 2.212098 2.828583 2.114564 1.089118 2.626466 3.434098 2.801144 3.748928 4.474683 2.865012 4.086306 4.424805 4.701973 5.108601 4.962768 4.709282 5.732464 4.057189 5.439129 4.840482 6.136381 3.109238 3.136610 2.591903 0.000000 8.889781 2.702933 2.190069 2.849068 4.439965 3.445200 5.706380 4.602208 1.094809 6.465805 5.284873 6.472444 4.706605 6.283191 5.796656 4.043566 3.058928 7.742773 5.925227 7.749604 5.435755 8.310499 5.999159 2.386907 3.848585 3.230601 3.836841 0.000000 7.665708 3.297975 2.184475 2.793653 3.997298 2.775390 4.949028 4.717138 1.096162 5.766624 5.524674 5.492655 5.126747 5.871747 5.772476 4.409678 4.182081 6.870132 6.504489 6.649648 6.181876 7.259921 6.796860 3.007488 3.798369 2.599241 2.658369 1.769619 0.000000 7.940824 3.994656 2.178115 3.501097 3.450103 2.697914 4.504987 3.783064 1.096326 5.013882 4.224327 5.457316 4.405226 4.716471 4.376761 5.376469 4.302534 6.257149 5.108289 6.618952 5.270306 6.962378 5.575976 2.433549 4.332183 3.781315 3.078453 1.762615 1.769994 0.000000 2.841234 5.856280 4.215260 4.407476 2.699886 2.905518 2.166508 3.905024 5.294330 3.418782 4.955578 1.089045 4.414947 4.702262 5.250196 6.444967 6.455030 3.867937 6.164258 2.148448 5.736589 3.391276 6.493922 4.782012 3.994575 4.256479 2.649280 6.260301 5.277442 5.519794 0.000000 6.762702 3.772403 2.807603 2.985930 2.722816 2.944762 3.916667 2.179125 4.270948 4.964278 3.425027 4.422097 1.087122 5.261585 4.713295 4.619360 3.408924 6.168923 3.864581 5.739727 2.131222 6.496423 3.378762 2.373761 2.351319 3.866967 3.867289 4.675147 4.983900 4.641914 4.069780 0.000000 6.488141 8.371228 5.897617 7.276559 3.995772 4.882198 3.419576 4.211732 6.069404 2.168804 3.474867 4.563108 5.595154 1.089364 2.075829 9.648405 8.406766 2.640895 4.491181 4.801159 6.265666 4.015090 5.804456 5.862500 7.418750 7.536310 5.171560 6.932898 6.451740 5.261159 5.524327 6.335292 0.000000 7.979698 7.642516 5.381623 6.839569 3.995861 4.882393 4.211917 3.419604 5.566798 3.474951 2.168833 5.595564 4.563063 2.075952 1.089309 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0.24303 0.51648 0.22860 0.52076 0.24424 1.2357 -1.5901 0.0019 2.0138 -135.4955 -137.7644 -145.8173 4.7324 -13.1098 -2.7743 4.1969 1.9280 -6.1249 4.7324 -13.1098 -2.7743 6.2191 -126.9245 24.8666 36.3400 -52.4684 2.9000 10.2756 -40.5910 14.8837 1.0039 -7033.6710 -3559.1093 -1129.9027 263.2671 -307.3730 246.9812 122.2832 -138.5483 96.2191 -1925.9780 -1475.7230 -807.8087 7.9160 -108.4538 59.3802 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 0 0 301.6843999999998 AuxInfo=1/0/N:9,16,17,23,21,19,13,15,14,18,22,6,12,4,3,11,10,20,8,7,5,1,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:45ClNCCC3C3C3C3CC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s3s5;s5;s5;s3;s7;s8;s7;s8;s10;s11s14;s2;s2;s10;s11;s1s12;s13;s18s20;s19s21;s3;s4;s4;s6;s9;s9;s9;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.545562 0.000000 6.953363 2.543497 0.000000 7.096975 1.479546 1.560453 0.000000 5.289806 4.910065 2.601859 3.607253 0.000000 5.572391 3.853018 1.515726 2.517125 1.371186 0.000000 4.124597 6.211269 3.933177 4.809275 1.498658 2.471136 0.000000 6.426584 5.171986 3.133985 4.120638 1.497306 2.521230 2.570407 0.000000 7.731376 3.026858 1.550145 2.554750 3.666046 2.513918 4.812436 4.308075 0.000000 4.654327 7.423884 5.002414 6.080831 2.568517 3.623506 1.434591 3.213947 5.665379 0.000000 7.218787 6.342621 4.230095 5.405841 2.564834 3.661229 3.214429 1.433771 5.122862 3.219016 0.000000 2.792539 6.466372 4.498683 4.991298 2.508072 3.025746 1.420462 3.684017 5.411760 2.462613 4.532464 0.000000 7.072981 4.643090 3.265353 3.804164 2.515440 3.125257 3.675535 1.420325 4.657653 4.518351 2.456360 4.483378 0.000000 6.119073 7.745527 5.262555 6.556404 3.060386 4.148218 2.564065 3.179178 5.785202 1.467567 2.563981 3.838441 4.564170 0.000000 7.103127 7.320398 4.960886 6.295836 3.057417 4.158995 3.178942 2.564442 5.559409 2.565161 1.468333 4.573497 3.833973 1.373780 0.000000 8.963688 1.476737 3.834997 2.456849 6.056093 4.954127 7.225564 6.429373 4.219621 8.527417 7.682996 7.235653 5.815276 9.001896 8.668068 0.000000 9.373028 1.475948 3.136522 2.467940 5.239177 4.475511 6.662391 5.069062 3.803556 7.791879 6.103076 7.102151 4.260656 7.921292 7.258707 2.447440 0.000000 4.097748 8.607476 6.232000 7.206527 3.850497 4.775891 2.458445 4.585099 6.820620 1.426481 4.561558 2.808331 5.820699 2.472801 3.760052 9.611022 9.080117 0.000000 8.472789 6.884030 5.109002 6.170882 3.850165 4.838331 4.582179 2.460335 6.014672 4.553650 1.426994 5.835177 2.802625 3.751733 2.471306 8.238023 6.340313 5.820545 0.000000 1.825880 7.805240 5.838076 6.326155 3.803573 4.346280 2.449730 4.904063 6.616161 2.828513 5.533826 1.404707 5.774261 4.293491 5.301002 8.502215 8.494392 2.412148 6.831903 0.000000 8.330831 5.400866 4.375753 4.862877 3.825642 4.462505 4.909790 2.472761 5.653149 5.536289 2.853264 5.786847 1.410680 5.313872 4.317955 6.568493 4.647977 6.833245 2.436753 7.011112 0.000000 2.796428 8.798783 6.609670 7.337123 4.357414 5.095335 2.863362 5.300840 7.258508 2.481799 5.577024 2.458531 6.371988 3.788584 5.001419 9.624898 9.412323 1.407060 6.856313 1.408532 7.496584 0.000000 8.971888 6.489524 5.184082 5.958496 4.350336 5.174020 5.283753 2.856141 6.257832 5.554511 2.475784 6.370434 2.441949 4.984802 3.783413 7.761070 5.713083 6.838131 1.406933 7.481102 1.415082 7.714991 0.000000 7.614666 2.795093 1.105634 2.183334 2.732901 2.147795 4.213203 2.692452 2.172357 5.150316 3.650286 4.999670 2.628660 5.162242 4.580372 4.226763 2.826680 6.493646 4.292928 6.367252 3.510024 7.034574 4.250771 0.000000 6.731654 2.160781 2.197933 1.122581 3.470432 2.710873 4.604648 3.828268 3.520658 5.947863 5.210676 4.680572 3.264827 6.512190 6.234960 2.876550 2.706541 7.048379 5.908565 6.028347 4.323455 7.108627 5.559230 2.543861 0.000000 6.653564 2.101250 2.177007 1.108207 3.979286 2.745872 4.935520 4.804898 2.775666 6.241774 6.107879 4.866376 4.668293 6.891995 6.837240 2.543631 3.394501 7.216540 7.019934 6.089135 5.835755 7.178107 6.918790 3.085720 1.789672 0.000000 4.977662 4.269012 2.212645 2.900127 2.111821 1.102325 2.612032 3.495449 2.756811 3.753518 4.560588 2.767971 4.158456 4.516744 4.819830 5.158392 5.163277 4.657128 5.826643 3.928725 5.527046 4.757978 6.239099 3.100267 3.203300 2.684114 0.000000 8.703072 2.608229 2.183964 2.725325 4.605389 3.466108 5.842159 5.054088 1.103871 6.719668 5.856132 6.418773 5.169931 6.769838 6.412683 3.750401 3.319067 7.906121 6.568834 7.655819 6.001060 8.342643 6.645895 2.549406 3.778509 3.032816 3.757881 0.000000 7.306076 3.472292 2.202031 2.866119 4.005665 2.732747 4.897172 4.946119 1.107450 5.776612 5.820008 5.269712 5.393003 6.092846 6.104736 4.379889 4.540004 6.766381 6.852503 6.353665 6.516569 7.043897 7.167929 3.098372 3.854102 2.636144 2.512429 1.788058 0.000000 8.008738 4.003388 2.202379 3.521317 3.684051 2.821249 4.757939 4.215449 1.104570 5.350839 4.736972 5.579025 4.802250 5.235040 4.969700 5.273084 4.545696 6.526107 5.623793 6.712187 5.706199 7.147675 6.063866 2.484818 4.371838 3.814018 3.135389 1.803276 1.789109 0.000000 2.918375 5.796291 4.163402 4.326878 2.697473 2.855732 2.176716 3.872028 5.189395 3.452828 4.977068 1.093694 4.365850 4.732717 5.280493 6.412155 6.506970 3.901999 6.201629 2.173260 5.716994 3.445898 6.521136 4.760222 3.925858 4.116299 2.550674 6.105083 5.009778 5.569744 0.000000 6.759140 3.972604 2.986408 3.088362 2.693707 2.949338 3.847890 2.167710 4.509723 4.950088 3.443044 4.342406 1.095470 5.262994 4.722693 4.983229 3.723922 6.170060 3.898067 5.684565 2.174408 6.501650 3.435324 2.589634 2.337209 3.916031 3.877719 4.963216 5.137565 4.900827 3.961478 0.000000 6.608180 8.711748 6.194893 7.538696 4.102673 5.094538 3.477361 4.257612 6.543799 2.168130 3.500152 4.618976 5.638730 1.099213 2.104793 9.976602 8.915203 2.619066 4.525109 4.816092 6.314424 4.020461 5.846384 6.120144 7.556648 7.822694 5.348216 7.531914 6.788999 5.885096 5.592856 6.359127 0.000000 8.116846 8.059776 5.754322 7.149478 4.098951 5.109617 4.256943 3.478338 6.200805 3.501237 2.169778 5.647320 4.617859 2.105056 1.099268 9.458449 7.893581 4.534169 2.621378 6.300739 4.846958 5.862288 4.024147 5.270496 7.146290 7.740299 5.782408 6.978068 6.807395 5.478476 6.375345 5.588037 2.345629 0.000000 10.064353 2.121113 4.629133 3.407390 6.981274 5.883071 8.215776 7.246433 4.815971 9.478759 8.425482 8.298244 6.574327 9.857892 9.437298 1.105141 2.670308 10.605008 8.868683 9.578356 7.174673 10.673868 8.320839 4.887799 3.868305 3.570031 6.130114 4.126295 5.041204 5.811504 7.499359 5.806527 10.818540 10.158048 0.000000 8.787891 2.181167 4.326428 2.810773 6.219081 5.257325 7.320042 6.528112 5.010248 8.682612 7.848763 7.207672 5.758066 9.247618 8.921478 1.120339 2.801663 9.726158 8.358799 8.453312 6.471516 9.650024 7.768145 4.659300 2.786729 2.920351 5.489258 4.682392 5.176455 6.055412 6.298775 4.808185 10.268600 9.763564 1.797969 0.000000 8.615534 2.121984 4.013650 2.686227 6.195051 4.975405 7.225892 6.805718 4.179168 8.531928 8.082442 7.104081 6.377048 9.111714 8.931480 1.104575 3.399598 9.513900 8.791245 8.281180 7.286086 9.428168 8.453990 4.649262 3.256109 2.299690 4.940568 3.799056 4.054882 5.275319 6.261736 5.537996 10.040325 9.759978 1.787207 1.800160 0.000000 10.421723 2.118712 4.091064 3.414827 6.305347 5.501518 7.739722 6.100371 4.483156 8.843823 7.051780 8.185606 5.274780 8.912890 8.199328 2.651080 1.104679 10.143071 7.183192 9.573145 5.503668 10.490805 6.493978 3.779235 3.736631 4.207710 6.142262 3.769829 5.196747 5.197021 7.577098 4.783473 9.880943 8.762747 2.394008 3.091127 3.645795 0.000000 9.376033 2.130672 2.805835 2.732495 4.776016 4.153752 6.260014 4.432309 3.435125 7.252115 5.297347 6.906800 3.730019 7.205401 6.434779 3.403552 1.103273 8.602943 5.460949 8.306236 4.018664 9.088135 4.907644 2.170028 3.029425 3.767664 4.981814 3.029882 4.363057 3.949375 6.467703 3.467842 8.166226 6.981478 3.651045 3.833565 4.229954 1.782885 0.000000 9.213000 2.173991 3.624617 2.796934 5.302425 4.726789 6.668199 5.001327 4.606924 7.846718 6.097406 7.023605 3.951341 8.048511 7.371617 2.809744 1.121464 9.109139 6.244704 8.408571 4.230226 9.379022 5.443784 3.260186 2.562577 3.733854 5.462266 4.294880 5.305234 5.343268 6.370442 3.285680 9.093438 8.054149 3.140456 2.703322 3.826753 1.801303 1.798835 0.000000 4.958127 9.537269 7.097272 8.170418 4.736820 5.693315 3.448997 5.311768 7.583853 2.177614 5.019479 3.904561 6.598908 2.651476 3.971584 10.595472 9.960877 1.096232 6.172500 3.405884 7.492511 2.161893 7.311760 7.290103 8.049779 8.211861 5.606828 8.665389 7.555123 7.164593 4.998229 7.060808 2.342583 4.518424 11.565363 10.748078 10.507846 11.007338 9.410409 10.019507 0.000000 9.191678 7.861579 6.035257 7.183568 4.732890 5.745202 5.306230 3.449132 6.791810 5.008166 2.176077 6.612558 3.899430 3.957639 2.644725 9.246486 7.290172 6.170734 1.096823 7.489334 3.431120 7.328332 2.170370 5.217940 6.977301 8.019462 6.687078 7.340007 7.630570 6.265963 7.090623 4.994856 4.502233 2.338735 9.840882 9.409688 9.793636 8.076932 6.353444 7.243195 6.337306 0.000000 8.950811 5.409957 4.894792 5.080497 4.690676 5.167194 5.798616 3.460053 6.206520 6.532851 3.948678 6.529702 2.176406 6.390793 5.412986 6.431840 4.468660 7.799231 3.433501 7.772400 1.095549 8.365449 2.184403 4.035947 4.440669 6.090097 6.209374 6.408599 7.078899 6.390461 6.316229 2.503944 7.400676 5.921354 6.952556 6.212644 7.259025 5.218184 3.996105 3.851493 8.498276 4.341499 0.000000 2.932095 9.824109 7.665029 8.356447 5.450040 6.151607 3.956731 6.376047 8.260419 3.474114 6.588340 3.448347 7.436147 4.656905 5.922983 10.597989 10.476543 2.184307 7.831714 2.181616 8.533720 1.093404 8.716783 8.118595 8.125028 8.133399 5.740935 9.349316 7.978789 8.138818 4.346834 7.555804 4.699895 6.705185 11.657426 10.605020 10.349817 11.553673 10.172104 10.434236 2.504536 8.238417 9.393307 0.000000 9.997009 7.232647 6.140836 6.850385 5.445191 6.237981 6.358651 3.951482 7.163646 6.561371 3.464560 7.437007 3.438356 5.899421 4.644992 8.473649 6.293536 7.808419 2.174460 8.519840 2.184436 8.714289 1.095403 5.148857 6.440886 7.854726 7.313172 7.453574 8.121555 6.949481 7.580420 4.345687 6.680129 4.694582 8.941931 8.455419 9.243013 6.954600 5.484363 5.978466 8.214303 2.500444 2.523976 9.690606 0.000000 0.2722289 0.1587904 0.1158220 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= 271 271 271 271 271 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 17391 NPrTT= 87284 LenC2= 15097 LenP2D= 47132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.58D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 269 269 269 270 271 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1326.50233309385 -1326.63644760288 -0.134114509030 -1326.88252057277 -0.246072969891 -1326.88778302727 -0.005262454496 -1326.90583008031 -0.018047053043 -1326.90671333515 -0.000883254843 -1326.90678236408 -0.000069028923 -1326.90680024829 -0.000017884213 -1326.90711657362 -0.000316325329 -1326.90711592831 0.000000645307 -1326.90711713875 -0.000001210437 -1326.90711733157 -0.000000192822 -1326.90711738731 -0.000000055736 -1326.90711739021 -0.000000002902 -1326.90711739026 -0.000000000054 -1326.90711739033 -0.000000000065 -1326.90711739031 0.000000000014 -1326.90711739 17 1.322407650070e+03 -7.039660895356e+03 2.423506351153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.86145235e-01 -6.25607319e-01 7.40915828e-04 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 17 7 6 6 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 1 1 -0.013510054 0.038310492 -0.022196872 0.006963795 -0.000452799 0.003628748 -0.000538995 0.011958495 0.011983403 -0.002098610 -0.000265722 0.014236271 -0.003676310 -0.000680525 0.007349750 0.019095076 0.005500999 -0.000609578 0.005416848 -0.005302087 -0.013334013 -0.013516507 0.007174734 -0.011383181 0.000916105 0.004921787 0.009458295 -0.003915869 -0.015485688 0.011944563 -0.008942658 -0.007665454 0.012148829 0.008867282 0.004653350 -0.002299492 -0.000853030 0.001742664 -0.007904506 -0.015286565 0.018379688 0.001085469 0.020704716 -0.010269322 -0.005219328 0.005123701 0.005307198 0.008444927 0.014542613 -0.003591500 0.007773109 -0.004929475 0.002421657 0.001143290 0.003560569 -0.009648373 -0.000062173 0.013347571 -0.023874213 0.014684422 0.008919348 0.005450649 -0.008310703 -0.017606548 -0.004628995 0.003742114 -0.000057286 -0.015713405 0.001035106 -0.003032486 -0.007642742 -0.010928162 -0.005593953 -0.002801620 -0.015035569 -0.001089574 0.005732771 0.002364090 -0.003010761 0.005951144 0.002651201 0.006780469 0.001273082 -0.001131521 -0.000599831 0.006282890 0.003521369 -0.004899705 -0.004002965 0.001918014 0.003710449 0.000998068 -0.001541426 -0.000967534 0.006725110 0.001171638 -0.006118910 -0.001950483 0.003031312 0.000041760 -0.006850732 0.001966559 0.005778552 -0.002120725 0.000528085 -0.001371416 0.000995284 -0.015240611 -0.003767844 0.004916227 0.001760734 0.005869313 0.002654005 -0.000851250 -0.005750229 -0.003434056 0.003036914 -0.005303650 -0.005023443 -0.013194272 -0.001745025 -0.003957694 0.002785205 -0.003835074 -0.003093221 0.003693876 0.005101888 0.000449844 -0.004421149 -0.004937376 0.002670479 -0.001530716 0.002215218 -0.006014853 -0.001892769 0.038310492 0.008533267 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1326.93074340483 -1326.93082187683 -0.000078471996 -1326.93100195447 -0.000180077644 -1326.93100071395 0.000001240520 -1326.93100304829 -0.000002334335 -1326.93100312833 -0.000000080044 -1326.93100320316 -0.000000074832 -1326.93100320554 -0.000000002372 -1326.93100320569 -0.000000000158 -1326.93100320567 0.000000000026 -1326.93100321 10 1.321010105336e+03 -6.959375286106e+03 2.384192923778e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.701627 -13.988919 -9.967404 -9.930254 -9.926685 -9.923803 -9.923446 -9.920379 -9.918691 -9.918481 -9.918475 -9.918018 -9.913550 -9.912887 -9.911680 -9.911315 -9.910904 -9.910093 -9.909484 -9.909091 -9.903922 -9.902954 -9.872797 -9.180642 -7.006324 -6.992752 -6.992351 -0.835231 -0.813743 -0.793586 -0.769223 -0.743650 -0.726465 -0.708842 -0.688841 -0.684915 -0.658005 -0.638296 -0.635631 -0.618259 -0.584242 -0.578160 -0.554583 -0.548428 -0.536823 -0.512546 -0.505308 -0.489214 -0.458899 -0.442335 -0.440683 -0.432525 -0.423085 -0.417028 -0.409287 -0.406395 -0.400184 -0.392664 -0.387148 -0.381145 -0.380226 -0.367131 -0.353381 -0.352754 -0.347515 -0.343757 -0.338005 -0.337209 -0.325454 -0.322998 -0.321761 -0.320290 -0.311863 -0.302593 -0.300135 -0.295859 -0.285666 -0.281693 -0.267331 -0.267162 -0.254596 -0.234276 -0.228021 -0.213204 -0.188205 -0.160152 -0.082787 -0.062619 -0.042504 -0.038246 -0.017080 0.000029 0.018725 0.067151 0.086476 0.088282 0.091512 0.099834 0.104696 0.107366 0.111876 0.113409 0.116184 0.117227 0.127690 0.129062 0.137463 0.141309 0.143001 0.147928 0.157085 0.159740 0.163056 0.172340 0.174817 0.176972 0.182119 0.191262 0.193026 0.197941 0.205220 0.206332 0.210417 0.215119 0.221915 0.231188 0.233615 0.235293 0.238921 0.241359 0.243172 0.249643 0.258197 0.261057 0.272743 0.279619 0.283180 0.287375 0.295455 0.297025 0.306193 0.315036 0.315976 0.320475 0.328017 0.330036 0.338559 0.341563 0.344665 0.348425 0.353646 0.357697 0.360214 0.363003 0.368810 0.370684 0.377704 0.379392 0.381505 0.387872 0.391128 0.393584 0.394599 0.402477 0.408798 0.415079 0.417049 0.423012 0.426045 0.432907 0.437844 0.454069 0.454761 0.466942 0.480779 0.483977 0.492692 0.503452 0.514335 0.525484 0.533156 0.541195 0.545846 0.549312 0.555617 0.577282 0.580222 0.585978 0.593733 0.602179 0.615725 0.624110 0.634176 0.640550 0.651594 0.659119 0.674533 0.689209 0.696568 0.699062 0.709402 0.717112 0.730229 0.767120 0.772838 0.786262 0.806412 0.816516 0.830814 0.849149 0.857386 0.885993 0.897217 0.911217 0.922413 0.932552 0.937459 0.960995 0.967844 0.976900 0.985842 0.991849 0.999106 1.016297 1.024328 1.040713 1.046163 1.056367 1.062815 1.080147 1.092338 1.108867 1.123867 1.127516 1.135691 1.147769 1.157053 1.161456 1.170487 1.190131 1.204634 1.219283 1.224133 1.249547 1.275457 1.286206 1.296400 1.312722 1.365239 1.388850 1.411194 1.451463 1.468188 1.506048 1.542818 5.877661 5.909111 5.912734 8.817959 22.279411 22.421837 22.487827 22.521089 22.551408 22.555029 22.577061 22.580548 22.593515 22.599226 22.623743 22.651554 22.672471 22.681623 22.692608 22.704362 22.721653 22.754856 22.758180 22.778144 22.799199 31.531835 217.721141 137.016889 22.049984 15.956139 15.953574 15.954089 15.953318 15.954007 15.954405 15.958375 15.953750 15.954376 15.953252 15.953682 15.954980 15.955287 15.955242 15.954863 15.957764 15.953846 15.957676 15.954409 15.957363 15.956723 21.398107 20.479173 20.497445 20.497556 1.742532 1.730725 1.653361 2.058019 1.528200 1.737900 1.491447 1.730202 1.699502 1.740774 1.674294 1.418027 1.436209 1.456868 1.627559 1.458279 1.482119 1.569258 1.279438 1.475687 1.268029 1.161632 1.308243 1.454570 1.259091 1.257358 1.089462 1.276338 1.263409 1.339628 1.261063 1.262381 1.393002 1.244939 1.069744 1.118655 1.495794 1.092851 1.176250 1.157099 1.140050 1.520761 1.230489 1.249398 1.241566 1.378037 1.411803 1.274441 1.417398 1.469696 1.249051 2.222574 1.527268 1.221220 1.453319 1.247193 1.297918 1.359392 1.657272 1.461299 1.439448 1.444239 1.453316 2.371460 1.892929 1.586377 1.114026 1.295791 1.443291 1.259210 1.418957 1.227610 1.319298 1.140715 1.359267 1.257217 1.251647 1.189196 1.150054 1.194504 1.211497 1.223379 1.225322 1.316031 0.974879 1.227864 1.266295 1.139449 1.289392 1.272716 1.264563 1.235298 1.240767 1.380697 1.383530 1.500294 1.379105 1.215524 1.340577 1.477719 1.330453 1.131536 1.520091 1.364518 1.199689 1.257907 1.308932 1.377476 1.288165 1.361396 1.444530 1.491433 1.450786 1.376549 1.574128 1.518176 1.722534 1.902208 1.211913 1.678836 1.778412 1.700733 1.651459 1.805118 1.757999 1.585434 1.740979 1.666038 2.178316 2.120800 2.218617 1.942648 1.983665 1.910608 1.815993 1.843287 1.795982 2.228634 2.138038 1.852775 1.680174 1.828881 1.644051 2.355563 2.031216 1.750874 2.235271 2.186138 2.076325 1.918975 1.993472 2.054610 2.066618 1.919088 2.066993 2.194128 2.123664 2.582670 2.369254 2.036658 2.022766 2.040932 2.686371 2.239123 2.902892 2.416376 2.408300 2.567843 2.344608 2.255363 1.904256 2.888784 2.186796 2.699601 2.744027 2.365592 2.502027 2.503966 2.409017 2.419452 2.461755 2.559089 2.593182 2.748021 2.868082 2.783055 2.783471 2.813705 2.918052 2.940278 2.906053 3.028237 2.903607 2.809522 2.873327 2.929056 2.939818 2.977095 2.731294 2.706998 2.820676 2.933623 2.816681 2.902821 2.766301 2.759047 2.836268 2.903433 2.728549 2.762451 2.733726 2.720111 2.875090 2.945213 2.740007 2.604097 2.670534 3.175162 2.835508 2.748159 2.844718 2.823470 2.957624 3.056606 3.061997 3.162733 3.185733 3.288796 16.519136 16.515040 16.581097 34.865288 57.410346 57.405684 57.407084 57.391605 57.405524 57.401612 57.404122 57.404219 57.405611 57.401138 57.403615 57.400050 57.396802 57.395451 57.394565 57.394904 57.403913 57.394756 57.391136 57.387056 57.388964 80.072143 561.931783 1.321010105336D+03 PT5068.600S 2017-05-17T06:53:19.000+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 34 35 36 37 38 39 40 41 42 43 44 45 Cl N C C 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 H H -0.007916 -0.036924 -0.119627 -0.422081 0.192248 -0.377339 0.235637 0.160123 -0.725893 0.328549 0.327122 -0.381699 -0.403690 -0.405263 -0.426611 -0.637726 -0.657899 -0.417476 -0.443603 -0.181157 -0.258471 -0.231723 -0.256404 0.270534 0.192268 0.228930 0.278270 0.241396 0.204280 0.219479 0.276748 0.268341 0.216652 0.217536 0.228999 0.189340 0.229824 0.221578 0.242485 0.196555 0.250460 0.248006 0.236223 0.254922 0.234996 0.00000 -9.92380 -9.92345 -9.92038 -9.91869 -9.91848 -9.91847 -9.91802 -9.91355 -9.91289 -9.91168 -9.91132 -9.91090 -9.91009 -9.90948 -9.90909 -9.90392 -9.90295 -9.87280 -9.18064 -7.00632 -6.99275 -6.99235 -0.83523 -0.81374 -0.79359 -0.76922 -0.74365 -0.72646 -0.70884 -0.68884 -0.68491 -0.65800 -0.63830 -0.63563 -0.61826 -0.58424 -0.57816 -0.55458 -0.54843 -0.53682 -0.51255 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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 44 H 1S 2S 45 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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|44 H 1S|2S|45 H 1S|2S 0.74383 1.22402 0.97460 1.01031 1.08762 0.92815 1.80202 1.78744 1.79809 0.22738 0.22866 0.22811 0.91396 0.72666 0.85926 0.94721 0.68162 0.89502 1.15938 0.83096 0.83052 0.73067 0.90298 0.89363 1.21740 0.07745 0.02504 0.41343 1.17430 0.81398 0.72296 0.61023 0.85598 0.91333 0.85974 0.06718 0.12368 0.00048 1.17439 0.81413 0.73253 0.63649 0.78615 0.92029 0.90478 0.01659 0.17430 0.21117 1.17434 0.81383 0.74454 0.49661 0.89518 0.89081 0.81480 -0.06939 -0.09865 0.20405 1.17446 0.81384 0.75102 0.54914 0.90147 0.89772 0.77470 0.04718 0.17494 0.22006 1.17439 0.81372 0.75330 0.48626 0.90819 0.87530 0.80126 -0.13182 0.00016 0.11570 1.17437 0.81370 0.74970 0.51036 0.84809 0.90077 0.84291 0.08380 -0.15557 0.05040 1.17426 0.81429 0.72472 0.70970 0.93483 0.91104 0.85584 0.23279 0.22066 0.14398 1.17436 0.81384 0.75395 0.46288 0.91109 0.88287 0.80876 -0.22104 -0.03908 0.05540 1.17437 0.81382 0.75467 0.46089 0.85448 0.91695 0.82850 0.06869 -0.28392 0.02686 1.17436 0.81392 0.75009 0.55115 0.91514 0.88537 0.82492 0.06900 0.16788 0.21466 1.17439 0.81392 0.75306 0.55507 0.83668 0.93904 0.83708 0.16965 0.15684 0.16370 1.17439 0.81396 0.74992 0.56909 0.90051 0.87902 0.82890 0.21878 0.10861 0.17708 1.17439 0.81395 0.74990 0.57469 0.87165 0.91152 0.82347 0.14730 0.20651 0.17381 1.17431 0.81432 0.73474 0.68283 0.91385 0.84319 0.91434 0.20331 0.13401 0.20127 1.17429 0.81434 0.73344 0.69312 0.91986 0.84255 0.91325 0.20094 0.12720 0.20358 1.17439 0.81399 0.75314 0.56096 0.91975 0.88219 0.80700 0.10314 0.17024 0.23398 1.17439 0.81399 0.75186 0.56965 0.84654 0.92355 0.83872 0.17978 0.14568 0.19236 1.17451 0.81394 0.74858 0.66538 0.94508 0.76969 0.81609 -0.01423 0.02813 0.17431 1.17441 0.81412 0.75416 0.53173 0.85243 0.91338 0.84048 0.20899 -0.03241 0.20015 1.17436 0.81407 0.75061 0.54051 0.93561 0.87790 0.80867 0.13262 0.06577 0.15060 1.17440 0.81414 0.75334 0.54204 0.84403 0.93222 0.83200 0.13261 0.09404 0.12950 0.51726 0.24009 0.51202 0.30126 0.51569 0.27365 0.51510 0.23373 0.50638 0.24243 0.51083 0.29184 0.51102 0.26906 0.51145 0.21031 0.51644 0.23665 0.51622 0.27116 0.51603 0.27275 0.51322 0.26528 0.50899 0.30359 0.51379 0.25879 0.51315 0.26631 0.51480 0.24978 0.50798 0.30909 0.51555 0.23988 0.51642 0.24230 0.51577 0.25293 0.51182 0.23078 0.51594 0.25295 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 44 45 Cl N C C 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 H H -0.063960 -0.081445 -0.141862 -0.370831 0.133877 -0.304542 0.203546 0.181464 -0.722103 0.396970 0.384682 -0.366488 -0.399416 -0.420259 -0.447188 -0.616174 -0.622569 -0.418759 -0.436529 -0.121471 -0.257433 -0.250723 -0.248327 0.242646 0.186718 0.210664 0.251175 0.251189 0.197335 0.219925 0.278240 0.246904 0.212619 0.211214 0.221500 0.187426 0.227422 0.220540 0.235424 0.182931 0.244572 0.241283 0.231304 0.257397 0.231111 0.00000 5.84222269e-01 -7.26623064e-01 6.32416613e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4849 -1.8469 0.1607 2.3753 -134.1941 -137.9600 -147.1858 7.3265 -13.4897 -1.2777 5.5858 1.8200 -7.4058 7.3265 -13.4897 -1.2777 9.1891 -135.4865 20.1665 42.4425 -46.7898 12.4259 13.2836 -37.6664 17.0589 4.0538 -7052.8165 -3963.5486 -1138.1508 226.6003 -272.6294 211.6302 88.0087 -99.5646 59.7932 -2007.9913 -1493.4717 -885.7537 12.9473 -108.8104 39.0948 0 -1326.9310032 8.479E-9 4.458E-5 4.1529423,1.3531112,-5.5060536,5.4470534,-10.0292523,-0.9499144 C01 [X(C21H22Cl1N1)] 0.5842223 -0.7266231 0.0632417 @ -0.000004574 0.000028296 -0.000005463 0.000047473 0.000039954 0.000029298 -0.000018595 -0.000017061 0.000026903 -0.000080723 0.000020689 0.000000071 0.000148098 0.000229859 0.000176598 -0.000102979 -0.000050576 -0.000004675 0.000012509 -0.000077176 -0.000063160 -0.000131274 -0.000032994 0.000011678 -0.000017489 -0.000075843 0.000030210 -0.000028950 0.000001583 0.000002948 0.000043446 -0.000054440 -0.000063995 -0.000039297 0.000043816 -0.000012490 0.000069119 -0.000078695 -0.000051167 0.000032477 -0.000040540 -0.000000769 -0.000033378 0.000035629 0.000022305 0.000050148 0.000031016 0.000002972 0.000062052 -0.000043224 -0.000022004 0.000067412 0.000015299 -0.000032515 0.000004896 0.000039105 -0.000022456 0.000045377 -0.000131017 0.000053841 -0.000045399 0.000018294 0.000027549 -0.000015508 0.000023343 0.000006398 -0.000007745 0.000039448 0.000010827 -0.000014772 0.000021056 -0.000013326 0.000027464 0.000001053 0.000025755 0.000019515 -0.000021461 -0.000038911 -0.000013264 -0.000016531 -0.000011572 -0.000046050 0.000021259 -0.000002064 0.000031675 -0.000001249 -0.000045869 0.000007675 0.000008035 -0.000032207 -0.000012826 -0.000005627 0.000004072 -0.000011235 0.000001576 0.000017752 0.000018390 0.000003731 -0.000008952 -0.000000330 0.000015422 0.000002601 -0.000016319 -0.000008531 -0.000002604 0.000008145 -0.000006696 0.000023741 -0.000016582 -0.000038424 -0.000019549 -0.000036693 0.000018737 -0.000014965 0.000000088 0.000022578 -0.000026918 -0.000013500 0.000002760 0.000022484 0.000003771 -0.000000942 -0.000000581 0.000005224 0.000010004 0.000000627 -0.000009007 -0.000000097 0.000012018 0.000023066 -0.000006030 -0.000011933 -0.000011532 0.000014614 -0.000002502 301.6843999999998 AuxInfo=1/0/N:9,16,17,23,21,19,13,15,14,18,22,6,12,4,3,11,10,20,8,7,5,1,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:45ClNCCC3C3C3C3CC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s3s5;s5;s5;s3;s7;s8;s7;s8;s10;s11s14;s2;s2;s10;s11;s1s12;s13;s18s20;s19s21;s3;s4;s4;s6;s9;s9;s9;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000049399 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C21H22ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 301.6843999999998 0 1 AuxInfo=1/0/N:9,16,17,23,21,19,13,15,14,18,22,6,12,4,3,11,10,20,8,7,5,1,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:45ClNCCC3C3C3C3CC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s3s5;s5;s5;s3;s7;s8;s7;s8;s10;s11s14;s2;s2;s10;s11;s1s12;s13;s18s20;s19s21;s3;s4;s4;s6;s9;s9;s9;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22766.inp" -scrdir="/scratch/" chk=000049399-Freq.chk nprocshared=8 mem=31GB #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 000049399 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 35 14 12 12 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 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 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 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 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| 0.000276 0.000064 0.118362 0.025596 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.493522e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1927.2412713171 282 652 282 86 86 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 45 45 45 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 0 0 301.6843999999998 AuxInfo=1/0/N:9,16,17,23,21,19,13,15,14,18,22,6,12,4,3,11,10,20,8,7,5,1,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:45ClNCCC3C3C3C3CC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s3s5;s5;s5;s3;s7;s8;s7;s8;s10;s11s14;s2;s2;s10;s11;s1s12;s13;s18s20;s19s21;s3;s4;s4;s6;s9;s9;s9;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.545562 0.000000 6.953362 2.543497 0.000000 7.096975 1.479546 1.560453 0.000000 5.289806 4.910065 2.601859 3.607253 0.000000 5.572391 3.853018 1.515727 2.517126 1.371186 0.000000 4.124596 6.211269 3.933177 4.809275 1.498658 2.471136 0.000000 6.426584 5.171986 3.133986 4.120638 1.497306 2.521231 2.570408 0.000000 7.731376 3.026857 1.550145 2.554750 3.666046 2.513917 4.812435 4.308075 0.000000 4.654326 7.423884 5.002414 6.080832 2.568517 3.623506 1.434591 3.213947 5.665379 0.000000 7.218786 6.342621 4.230096 5.405842 2.564834 3.661230 3.214429 1.433771 5.122863 3.219016 0.000000 2.792539 6.466372 4.498683 4.991298 2.508073 3.025746 1.420462 3.684018 5.411760 2.462613 4.532464 0.000000 7.072981 4.643090 3.265354 3.804165 2.515440 3.125259 3.675535 1.420325 4.657654 4.518351 2.456361 4.483378 0.000000 6.119072 7.745526 5.262555 6.556404 3.060385 4.148217 2.564065 3.179178 5.785202 1.467567 2.563981 3.838441 4.564169 0.000000 7.103127 7.320398 4.960886 6.295836 3.057417 4.158996 3.178942 2.564442 5.559409 2.565162 1.468333 4.573497 3.833973 1.373780 0.000000 8.963687 1.476736 3.834996 2.456848 6.056092 4.954127 7.225563 6.429373 4.219620 8.527416 7.682997 7.235652 5.815276 9.001895 8.668067 0.000000 9.373028 1.475948 3.136522 2.467940 5.239177 4.475512 6.662391 5.069063 3.803557 7.791880 6.103077 7.102151 4.260657 7.921292 7.258707 2.447439 0.000000 4.097748 8.607476 6.232000 7.206528 3.850496 4.775890 2.458444 4.585099 6.820619 1.426480 4.561557 2.808331 5.820698 2.472800 3.760052 9.611021 9.080116 0.000000 8.472789 6.884030 5.109003 6.170882 3.850164 4.838332 4.582179 2.460334 6.014672 4.553650 1.426993 5.835177 2.802625 3.751732 2.471305 8.238023 6.340313 5.820544 0.000000 1.825879 7.805240 5.838076 6.326155 3.803573 4.346279 2.449730 4.904063 6.616160 2.828513 5.533826 1.404707 5.774261 4.293490 5.301002 8.502214 8.494392 2.412148 6.831902 0.000000 8.330830 5.400866 4.375754 4.862877 3.825642 4.462505 4.909790 2.472761 5.653150 5.536289 2.853264 5.786847 1.410680 5.313872 4.317955 6.568492 4.647978 6.833245 2.436753 7.011112 0.000000 2.796427 8.798784 6.609670 7.337124 4.357414 5.095335 2.863362 5.300841 7.258508 2.481800 5.577024 2.458532 6.371989 3.788584 5.001420 9.624898 9.412324 1.407061 6.856313 1.408532 7.496585 0.000000 8.971888 6.489524 5.184082 5.958496 4.350336 5.174021 5.283753 2.856140 6.257832 5.554511 2.475783 6.370434 2.441949 4.984802 3.783412 7.761069 5.713083 6.838130 1.406933 7.481102 1.415082 7.714992 0.000000 7.614666 2.795092 1.105635 2.183334 2.732901 2.147796 4.213203 2.692452 2.172358 5.150316 3.650286 4.999670 2.628661 5.162241 4.580372 4.226762 2.826680 6.493646 4.292928 6.367252 3.510024 7.034575 4.250771 0.000000 6.731654 2.160782 2.197933 1.122581 3.470432 2.710873 4.604647 3.828267 3.520658 5.947862 5.210676 4.680572 3.264827 6.512189 6.234960 2.876550 2.706541 7.048378 5.908564 6.028346 4.323455 7.108627 5.559230 2.543861 0.000000 6.653563 2.101251 2.177007 1.108206 3.979286 2.745872 4.935519 4.804898 2.775665 6.241773 6.107879 4.866375 4.668293 6.891994 6.837240 2.543631 3.394501 7.216539 7.019933 6.089135 5.835755 7.178107 6.918789 3.085720 1.789671 0.000000 4.977662 4.269012 2.212644 2.900127 2.111821 1.102324 2.612031 3.495449 2.756810 3.753517 4.560588 2.767971 4.158456 4.516744 4.819830 5.158392 5.163277 4.657127 5.826642 3.928725 5.527045 4.757978 6.239098 3.100267 3.203300 2.684114 0.000000 8.703071 2.608228 2.183963 2.725325 4.605389 3.466108 5.842159 5.054088 1.103871 6.719668 5.856133 6.418773 5.169932 6.769838 6.412683 3.750400 3.319068 7.906120 6.568834 7.655818 6.001060 8.342643 6.645895 2.549406 3.778509 3.032815 3.757880 0.000000 7.306076 3.472292 2.202030 2.866118 4.005665 2.732746 4.897172 4.946119 1.107449 5.776612 5.820008 5.269712 5.393004 6.092846 6.104736 4.379888 4.540003 6.766381 6.852503 6.353665 6.516569 7.043898 7.167929 3.098372 3.854101 2.636144 2.512428 1.788057 0.000000 8.008737 4.003388 2.202379 3.521318 3.684050 2.821249 4.757939 4.215449 1.104570 5.350839 4.736972 5.579025 4.802250 5.235039 4.969699 5.273083 4.545696 6.526107 5.623792 6.712186 5.706199 7.147675 6.063865 2.484817 4.371839 3.814018 3.135389 1.803277 1.789110 0.000000 2.918374 5.796291 4.163403 4.326878 2.697474 2.855732 2.176716 3.872029 5.189395 3.452827 4.977068 1.093693 4.365851 4.732717 5.280493 6.412155 6.506970 3.901999 6.201630 2.173259 5.716995 3.445898 6.521137 4.760223 3.925858 4.116299 2.550675 6.105083 5.009778 5.569744 0.000000 6.759140 3.972604 2.986408 3.088362 2.693707 2.949338 3.847890 2.167710 4.509723 4.950088 3.443044 4.342407 1.095470 5.262993 4.722693 4.983228 3.723922 6.170059 3.898067 5.684565 2.174407 6.501651 3.435324 2.589634 2.337209 3.916031 3.877719 4.963216 5.137565 4.900827 3.961478 0.000000 6.608179 8.711748 6.194893 7.538696 4.102673 5.094538 3.477361 4.257612 6.543799 2.168130 3.500152 4.618976 5.638730 1.099213 2.104794 9.976602 8.915203 2.619065 4.525108 4.816091 6.314424 4.020461 5.846384 6.120144 7.556647 7.822694 5.348216 7.531914 6.788999 5.885096 5.592856 6.359127 0.000000 8.116845 8.059775 5.754322 7.149478 4.098950 5.109617 4.256942 3.478337 6.200805 3.501237 2.169777 5.647320 4.617858 2.105056 1.099268 9.458448 7.893581 4.534168 2.621377 6.300738 4.846957 5.862289 4.024147 5.270496 7.146290 7.740298 5.782407 6.978067 6.807394 5.478475 6.375345 5.588036 2.345629 0.000000 10.064353 2.121113 4.629133 3.407390 6.981274 5.883071 8.215776 7.246433 4.815971 9.478759 8.425482 8.298244 6.574327 9.857891 9.437298 1.105141 2.670308 10.605008 8.868682 9.578355 7.174673 10.673868 8.320838 4.887798 3.868305 3.570032 6.130114 4.126294 5.041203 5.811504 7.499359 5.806527 10.818540 10.158047 0.000000 8.787890 2.181168 4.326428 2.810773 6.219081 5.257326 7.320042 6.528112 5.010248 8.682612 7.848763 7.207671 5.758066 9.247618 8.921478 1.120340 2.801662 9.726158 8.358799 8.453312 6.471516 9.650025 7.768145 4.659300 2.786729 2.920351 5.489258 4.682392 5.176454 6.055413 6.298775 4.808185 10.268600 9.763564 1.797970 0.000000 8.615533 2.121985 4.013649 2.686226 6.195051 4.975405 7.225892 6.805718 4.179168 8.531928 8.082443 7.104081 6.377048 9.111713 8.931480 1.104575 3.399598 9.513899 8.791245 8.281179 7.286086 9.428168 8.453990 4.649262 3.256109 2.299690 4.940568 3.799055 4.054882 5.275319 6.261736 5.537996 10.040324 9.759977 1.787207 1.800161 0.000000 10.421723 2.118712 4.091065 3.414827 6.305347 5.501518 7.739723 6.100371 4.483157 8.843824 7.051782 8.185606 5.274780 8.912890 8.199328 2.651079 1.104679 10.143071 7.183193 9.573145 5.503669 10.490806 6.493979 3.779235 3.736631 4.207710 6.142262 3.769830 5.196747 5.197022 7.577098 4.783473 9.880944 8.762747 2.394007 3.091127 3.645795 0.000000 9.376032 2.130672 2.805836 2.732495 4.776016 4.153752 6.260014 4.432309 3.435125 7.252115 5.297348 6.906801 3.730020 7.205401 6.434778 3.403551 1.103273 8.602942 5.460949 8.306236 4.018665 9.088136 4.907645 2.170028 3.029426 3.767664 4.981814 3.029882 4.363056 3.949374 6.467703 3.467842 8.166226 6.981478 3.651045 3.833565 4.229954 1.782886 0.000000 9.212999 2.173991 3.624618 2.796933 5.302425 4.726789 6.668199 5.001327 4.606925 7.846718 6.097406 7.023605 3.951341 8.048511 7.371616 2.809744 1.121464 9.109138 6.244704 8.408571 4.230226 9.379023 5.443784 3.260185 2.562577 3.733854 5.462266 4.294880 5.305234 5.343268 6.370443 3.285680 9.093438 8.054148 3.140456 2.703322 3.826753 1.801303 1.798836 0.000000 4.958126 9.537269 7.097271 8.170418 4.736819 5.693314 3.448997 5.311768 7.583853 2.177614 5.019479 3.904561 6.598908 2.651476 3.971585 10.595471 9.960877 1.096232 6.172499 3.405884 7.492511 2.161893 7.311759 7.290103 8.049779 8.211860 5.606827 8.665388 7.555122 7.164592 4.998228 7.060808 2.342583 4.518424 11.565362 10.748077 10.507845 11.007338 9.410409 10.019506 0.000000 9.191677 7.861579 6.035257 7.183569 4.732889 5.745202 5.306230 3.449132 6.791810 5.008166 2.176077 6.612558 3.899430 3.957639 2.644724 9.246486 7.290173 6.170733 1.096823 7.489333 3.431121 7.328332 2.170370 5.217940 6.977301 8.019461 6.687078 7.340007 7.630570 6.265962 7.090623 4.994855 4.502233 2.338735 9.840882 9.409688 9.793636 8.076932 6.353444 7.243195 6.337306 0.000000 8.950810 5.409957 4.894793 5.080497 4.690675 5.167194 5.798616 3.460053 6.206520 6.532851 3.948679 6.529702 2.176406 6.390793 5.412986 6.431840 4.468660 7.799230 3.433501 7.772399 1.095548 8.365450 2.184403 4.035947 4.440669 6.090096 6.209374 6.408599 7.078899 6.390461 6.316229 2.503944 7.400676 5.921354 6.952556 6.212644 7.259025 5.218185 3.996105 3.851493 8.498276 4.341500 0.000000 2.932095 9.824110 7.665029 8.356448 5.450041 6.151607 3.956731 6.376047 8.260419 3.474114 6.588340 3.448347 7.436147 4.656905 5.922983 10.597989 10.476544 2.184308 7.831714 2.181616 8.533720 1.093404 8.716783 8.118596 8.125028 8.133400 5.740936 9.349316 7.978789 8.138819 4.346834 7.555804 4.699895 6.705185 11.657426 10.605021 10.349817 11.553674 10.172104 10.434236 2.504536 8.238416 9.393307 0.000000 9.997009 7.232647 6.140836 6.850385 5.445191 6.237981 6.358651 3.951481 7.163646 6.561371 3.464560 7.437007 3.438355 5.899420 4.644991 8.473649 6.293536 7.808418 2.174460 8.519840 2.184435 8.714289 1.095403 5.148856 6.440886 7.854725 7.313171 7.453573 8.121555 6.949480 7.580420 4.345686 6.680129 4.694581 8.941931 8.455419 9.243013 6.954600 5.484363 5.978465 8.214303 2.500445 2.523975 9.690606 0.000000 C21H22ClN 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 0 0 301.6843999999998 AuxInfo=1/0/N:9,16,17,23,21,19,13,15,14,18,22,6,12,4,3,11,10,20,8,7,5,1,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:45ClNCCC3C3C3C3CC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s3s5;s5;s5;s3;s7;s8;s7;s8;s10;s11s14;s2;s2;s10;s11;s1s12;s13;s18s20;s19s21;s3;s4;s4;s6;s9;s9;s9;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2722289 0.1587904 0.1158220 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= 17391 NPrTT= 87284 LenC2= 15097 LenP2D= 47132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.58D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 269 269 269 270 271 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1326.56445403917 -1326.67971576091 -0.115261721743 -1326.90554653889 -0.225830777979 -1326.90857256588 -0.003026026992 -1326.92993289955 -0.021360333672 -1326.93075549965 -0.000822600095 -1326.93081424484 -0.000058745191 -1326.93082593412 -0.000011689277 -1326.93082838447 -0.000002450350 -1326.93098213176 -0.000153747299 -1326.93098227182 -0.000000140059 -1326.93098226925 0.000000002578 -1326.93098266453 -0.000000395288 -1326.93098268450 -0.000000019966 -1326.93098268568 -0.000000001185 -1326.93098268576 -0.000000000078 -1326.93098268583 -0.000000000066 -1326.93098268580 0.000000000025 -1326.93098269 18 1.321010322815e+03 -6.959375778832e+03 2.384193202013e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738736. IVT= 261628 IEndB= 261628 NGot= 4160749568 MDV= 3364343285 LenX= 3364343285 LenY= 3364263320 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= 39903 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 4160748832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807490363. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 7.19D+02 1.50D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 1.31D+02 1.59D+00. 135 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 1.04D+00 1.06D-01. 135 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 6.69D-04 3.09D-03. 84 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 1.34D-07 2.60D-05. 10 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 1.12D-11 2.24D-07. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 4.12D-15 5.94D-09. InvSVY: IOpt=1 It= 1 EMax= 8.17D-14 Solved reduced A of dimension 637 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.800 -33.290 290.887 29.924 10.941 174.123 565.143 -82.862 574.885 84.431 39.642 326.835 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4003.500S 2017-05-17T07:01:46.000+02:00 -100.70161 -13.98893 -9.96740 -9.93024 -9.92667 -9.92382 -9.92346 -9.92037 -9.91869 -9.91847 -9.91846 -9.91801 -9.91355 -9.91290 -9.91169 -9.91132 -9.91090 -9.91009 -9.90949 -9.90909 -9.90391 -9.90295 -9.87279 -9.18063 -7.00631 -6.99274 -6.99234 -0.83524 -0.81373 -0.79359 -0.76922 -0.74365 -0.72647 -0.70884 -0.68884 -0.68491 -0.65800 -0.63830 -0.63563 -0.61826 -0.58424 -0.57816 -0.55458 -0.54843 -0.53682 -0.51255 -0.50531 -0.48921 -0.45890 -0.44233 -0.44068 -0.43252 -0.42309 -0.41703 -0.40929 -0.40640 -0.40018 -0.39266 -0.38714 -0.38114 -0.38023 -0.36713 -0.35338 -0.35275 -0.34752 -0.34376 -0.33800 -0.33721 -0.32545 -0.32300 -0.32176 -0.32029 -0.31186 -0.30259 -0.30014 -0.29586 -0.28566 -0.28169 -0.26733 -0.26716 -0.25459 -0.23428 -0.22802 -0.21320 -0.18820 -0.16016 -0.08279 -0.06262 -0.04250 -0.03825 -0.01707 0.00003 0.01872 0.06715 0.08648 0.08828 0.09150 0.09983 0.10470 0.10737 0.11187 0.11341 0.11619 0.11723 0.12769 0.12907 0.13745 0.14131 0.14301 0.14793 0.15709 0.15973 0.16307 0.17234 0.17482 0.17698 0.18212 0.19126 0.19303 0.19795 0.20522 0.20633 0.21042 0.21512 0.22191 0.23119 0.23361 0.23527 0.23891 0.24136 0.24317 0.24965 0.25818 0.26105 0.27274 0.27961 0.28318 0.28738 0.29545 0.29701 0.30619 0.31504 0.31598 0.32048 0.32802 0.33003 0.33857 0.34157 0.34467 0.34843 0.35365 0.35771 0.36021 0.36301 0.36881 0.37068 0.37771 0.37939 0.38152 0.38787 0.39115 0.39358 0.39460 0.40249 0.40881 0.41507 0.41705 0.42302 0.42605 0.43290 0.43786 0.45407 0.45477 0.46694 0.48078 0.48398 0.49268 0.50346 0.51434 0.52548 0.53315 0.54120 0.54586 0.54931 0.55562 0.57731 0.58024 0.58601 0.59374 0.60219 0.61574 0.62413 0.63418 0.64057 0.65162 0.65915 0.67454 0.68924 0.69659 0.69908 0.70941 0.71712 0.73022 0.76713 0.77284 0.78628 0.80641 0.81652 0.83083 0.84916 0.85740 0.88601 0.89723 0.91122 0.92241 0.93256 0.93746 0.96099 0.96785 0.97691 0.98586 0.99184 0.99911 1.01631 1.02434 1.04071 1.04617 1.05637 1.06281 1.08015 1.09235 1.10886 1.12387 1.12752 1.13569 1.14777 1.15705 1.16145 1.17049 1.19011 1.20464 1.21930 1.22413 1.24954 1.27544 1.28619 1.29640 1.31273 1.36524 1.38885 1.41120 1.45146 1.46819 1.50604 1.54281 5.87767 5.90913 5.91273 8.81797 22.27941 22.42184 22.48783 22.52109 22.55141 22.55503 22.57706 22.58055 22.59352 22.59923 22.62375 22.65156 22.67247 22.68162 22.69261 22.70437 22.72165 22.75485 22.75819 22.77815 22.79920 31.53182 217.72115 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 44 45 Cl N C C 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 H H -0.063958 -0.081404 -0.141704 -0.371027 0.133985 -0.304336 0.203414 0.181483 -0.722113 0.397070 0.384528 -0.366419 -0.399569 -0.420299 -0.447202 -0.616236 -0.622397 -0.418664 -0.436615 -0.121461 -0.257409 -0.250738 -0.248290 0.242597 0.186703 0.210693 0.251106 0.251189 0.197322 0.219916 0.278213 0.246960 0.212609 0.211232 0.221509 0.187421 0.227442 0.220513 0.235355 0.182911 0.244557 0.241313 0.231299 0.257399 0.231103 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 Cl N C C C C C C C C C C C C C C C C C C C C C -0.063958 -0.081404 0.100893 0.026369 0.133985 -0.053230 0.203414 0.181483 -0.053686 0.397070 0.384528 -0.088205 -0.152610 -0.207690 -0.235970 0.020135 0.016382 -0.174107 -0.195303 -0.121461 -0.026109 0.006661 -0.017187 0.00000 -6.41666026e-01 6.79547484e-01 1.16276251e-02 3.16799916e+02 -3.32903582e+01 2.90887154e+02 2.99238507e+01 1.09406604e+01 1.74123415e+02 -7.6330 -3.6157 -0.0021 -0.0020 -0.0011 3.0235 26.8449 29.7179 31.5459 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.3473 29.7061 31.5157 48.1576 66.6971 79.0748 95.0032 111.1489 130.6133 162.2157 180.1745 207.3775 210.7475 217.2922 225.0987 240.7960 253.8641 290.7782 305.8577 311.0286 341.3726 366.7575 374.7320 388.0898 410.3140 416.8163 435.6798 458.6022 483.9830 497.1092 505.3810 545.8704 579.5843 589.8663 618.0436 636.0628 674.6142 687.9059 722.1613 725.5347 749.9695 772.2349 796.1536 799.7640 816.8714 836.5378 848.9592 866.1522 884.9237 887.6773 901.4017 910.7455 933.4140 947.1366 952.4352 956.4361 983.5130 990.4451 1031.5485 1037.7010 1042.0859 1077.3733 1083.0350 1083.8380 1092.4558 1100.3007 1124.3397 1137.2727 1147.1717 1161.8441 1172.8660 1177.2909 1189.7752 1223.3434 1241.3092 1246.7451 1259.0049 1264.0521 1277.3138 1286.8157 1305.0972 1318.9065 1352.2541 1358.7789 1371.6494 1375.4311 1379.2843 1387.1874 1413.5390 1419.1730 1440.6576 1449.3309 1460.0524 1462.5255 1466.2849 1471.5574 1473.8740 1476.7728 1481.7453 1484.4347 1485.3619 1553.6929 1565.2655 1586.4245 1601.2725 1630.7540 1636.8765 2821.0208 2839.1381 2858.9352 2973.2397 2999.1616 3017.4156 3018.5355 3027.4359 3066.7868 3072.3780 3076.8016 3084.6936 3086.0280 3091.8601 3112.7380 3120.1618 3129.1989 3131.4530 3143.5757 3162.1463 3163.5763 3173.2580 3.0582 5.3944 3.5661 4.7931 3.2643 4.1244 4.4136 3.2186 5.7359 4.1492 2.7367 3.8640 1.1333 1.4673 2.3455 1.1715 4.4423 4.5279 5.8808 2.6984 4.4873 4.0644 1.9589 3.8639 3.2565 3.3485 3.6494 2.6573 3.5238 3.6430 3.5609 5.0007 3.7890 3.6959 4.8644 5.3772 5.1502 5.3446 3.8610 2.1013 3.1746 1.7671 1.8202 3.4220 3.8522 1.6676 3.0336 2.1027 1.6278 1.6673 1.4788 1.4387 3.7520 1.7224 1.4006 1.4125 1.3311 1.3339 1.9194 1.6766 2.3794 2.5273 1.7294 2.0120 1.7683 2.3180 1.7554 1.6075 1.8805 2.0657 1.2376 1.6023 2.1186 2.1442 1.5814 1.5587 2.1555 1.5155 1.4608 1.4688 1.5149 1.3644 1.5651 1.3880 10.1155 1.3006 5.0402 2.4069 1.7035 1.1406 1.1508 2.1786 1.0771 1.0528 1.0649 2.4404 1.0705 1.0681 1.1428 2.4270 1.0560 8.0776 6.8437 6.6582 6.0513 8.4038 7.1975 1.0697 1.0577 1.0578 1.0364 1.0841 1.0738 1.0846 1.0711 1.0931 1.0929 1.1005 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