Gaussian 09 GINC-KIMIK2124 CBGUSER 000030010 EM64L-G09RevD.01 1-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 275.6256999999998 0 1 AuxInfo=1/0/N:18,10,8,9,19,20,16,6,7,11,12,15,17,14,13,1,5,4,3,2/E:(3,4)(8,9)/CRV:5.3,6.3,7.3,12.3,13.3,14.3,15.3,19.1/rA:41ClOO1NNCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s2s11;s2s3s5;s5;s14;s14;s1s15;s15;s16;s17s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26341.inp" -scrdir="/scratch/" chk=000030010.chk nprocshared=8 mem=31GB #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 000030010 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 35 16 16 14 14 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 34.9688527 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 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 14 15 15 16 16 17 18 18 18 19 19 20 17 12 13 13 6 7 11 13 14 35 8 21 22 9 23 24 10 25 26 10 27 28 29 30 12 31 32 33 34 15 16 17 18 19 36 20 37 38 39 20 40 41 1.7267 1.4215 1.3743 1.2249 1.4697 1.4696 1.4627 1.3814 1.4135 1.0154 1.5294 1.0979 1.0929 1.5296 1.0968 1.098 1.5245 1.0961 1.0975 1.5244 1.0975 1.096 1.0954 1.0969 1.5204 1.0983 1.0978 1.0968 1.0929 1.3866 1.3872 1.3949 1.498 1.3948 1.0796 1.3949 1.0961 1.0913 1.096 1.3949 1.0863 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 7 13 13 14 4 4 4 8 8 21 4 4 4 9 9 23 6 6 6 10 10 25 7 7 7 10 10 27 8 8 8 9 9 29 4 4 4 12 12 31 2 2 2 11 11 33 2 2 3 5 5 15 14 14 17 14 14 19 1 1 15 15 15 15 37 37 38 16 16 20 17 17 19 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 13 7 11 11 14 35 35 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 3 5 5 15 16 16 17 18 18 19 36 36 15 20 20 37 38 39 38 39 39 20 40 40 19 41 41 116.4479 111.1903 110.4706 110.4822 128.0137 115.0467 116.9396 111.1452 111.0419 112.1004 109.739 104.893 107.6891 111.155 109.819 110.8372 108.0658 109.5717 107.2743 111.3444 109.7864 109.6173 109.6307 109.4182 106.941 111.3211 109.5594 109.7458 109.4518 109.7114 106.9499 110.4544 110.0997 109.4928 110.107 109.4956 107.1271 110.6766 111.8126 110.1898 109.911 108.1129 105.9705 108.7437 109.4397 106.4115 110.4283 112.2923 109.4154 123.1423 109.1165 127.7412 120.4497 118.3944 121.1558 119.4288 120.0815 120.4897 119.4167 125.3149 115.2683 121.4839 118.5215 119.9946 109.9984 115.3336 109.9983 106.0789 109.102 106.0879 119.998 120.0809 119.9211 120.006 120.9291 119.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 14 14 35 35 13 13 35 35 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 5 5 16 16 5 5 15 15 14 14 18 18 14 14 14 17 17 17 14 14 36 36 1 1 15 15 16 16 40 40 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 12 12 12 13 13 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 11 33 34 3 5 8 21 22 8 21 22 9 23 24 9 23 24 12 31 32 12 31 32 2 3 2 3 15 16 15 16 10 25 26 10 25 26 10 25 26 10 27 28 10 27 28 10 27 28 9 29 30 9 29 30 9 29 30 8 29 30 8 29 30 8 29 30 2 33 34 2 33 34 2 33 34 17 18 17 18 19 36 19 36 1 20 1 20 37 38 39 37 38 39 20 40 20 40 19 41 19 41 17 41 17 41 -179.9974 -59.2919 58.8355 0.001 179.9617 58.9434 -63.5216 175.9747 -178.0108 59.5242 -60.9795 -58.9627 -178.4951 63.1519 177.9981 58.4657 -59.8873 61.7623 -61.1343 -178.711 -174.7809 62.3225 -55.2542 -179.9997 -0.0413 0.0034 179.9618 179.9694 -0.0011 -0.0337 179.9957 -55.792 -177.3869 65.4209 67.4233 -54.1716 -171.3637 -177.1428 61.2623 -55.9298 55.8181 -65.383 177.4718 176.3906 55.1895 -61.9558 -67.0281 171.7708 54.6256 52.3192 174.1351 -68.3362 174.0047 -64.1795 53.3492 -69.01 52.8059 170.3346 -52.3193 -174.1308 68.3346 68.9447 -52.8668 -170.4015 -173.9929 64.1956 -53.3391 179.2635 59.1691 -63.2477 -56.7428 -176.8371 60.746 58.4948 -61.5996 175.9835 -179.9681 -0.0069 0.0016 179.9627 179.9689 -0.0309 -0.0014 179.9988 -179.97 -0.0011 0.069 -179.9621 60.0729 179.9662 -60.1288 -119.9664 -0.0731 119.8319 0.0007 -179.9988 -179.9995 0.001 179.9703 -0.028 0.0004 -179.9979 -0.0002 179.9981 179.9993 -0.0024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 234 246 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 41 41 41 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= 13861 NPrTT= 69117 LenC2= 10842 LenP2D= 33764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.99D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00219 0.00512 0.00635 0.00641 0.00802 0.01065 0.01330 0.01614 0.01711 0.01769 0.01887 0.02001 0.02040 0.02156 0.02157 0.02157 0.02158 0.02181 0.02221 0.02257 0.02315 0.03109 0.04084 0.04447 0.04524 0.04968 0.05003 0.05058 0.05489 0.05613 0.05625 0.05740 0.05948 0.06142 0.06409 0.06770 0.07134 0.07213 0.07970 0.08009 0.08075 0.08503 0.08817 0.09045 0.09159 0.09311 0.11301 0.11990 0.12286 0.12437 0.13487 0.14280 0.15184 0.15930 0.15950 0.16001 0.16003 0.16005 0.16059 0.16304 0.18755 0.19543 0.20652 0.21341 0.22157 0.23084 0.23188 0.23940 0.24803 0.25004 0.25081 0.26273 0.26548 0.28189 0.28380 0.29169 0.29572 0.29869 0.30611 0.32813 0.33392 0.33867 0.33913 0.33953 0.33960 0.33980 0.34025 0.34069 0.34094 0.34106 0.34126 0.34167 0.34200 0.34299 0.34479 0.34538 0.34673 0.34969 0.35231 0.35418 0.35833 0.35915 0.38862 0.39163 0.40531 0.42679 0.43287 0.45092 0.45956 0.46452 0.46703 0.48221 0.49820 0.50696 0.58189 0.91433 RFO step: Lambda=-6.54220477D-09. 1 2 0.00082462 0.00000033 0.00000021 0.00000003 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 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 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 3.47145 2.81380 2.65951 2.37131 2.80879 2.80756 2.79901 2.62389 2.68471 1.92996 2.91369 2.12258 2.08916 2.91411 2.08991 2.12206 2.92134 2.09195 2.09199 2.92128 2.09222 2.09204 2.09060 2.09785 2.89896 2.11067 2.08860 2.08498 2.08671 2.71266 2.68027 2.66897 2.86681 2.66213 2.06234 2.66097 2.09421 2.07833 2.09436 2.66658 2.06901 2.06504 2.01409 1.94667 1.96812 1.97683 2.23287 1.99485 2.05546 1.93944 1.93075 1.90125 1.90478 1.91733 1.86898 1.93533 1.89009 1.94243 1.91963 1.90160 1.87376 1.93175 1.90834 1.89853 1.93129 1.91358 1.87931 1.93347 1.89622 1.90886 1.91192 1.93218 1.88005 1.92229 1.92882 1.90821 1.92895 1.90799 1.86660 1.92006 1.96725 1.90296 1.90924 1.89492 1.86747 1.85269 1.91009 1.90012 1.94154 1.96505 1.89332 2.16934 1.87456 2.23929 2.03836 2.12676 2.11807 2.02943 2.10243 2.15133 2.08578 2.08317 2.11424 2.08772 2.03484 2.16062 1.94767 1.93821 1.94766 1.87018 1.88693 1.86947 2.11131 2.08627 2.08560 2.06116 2.10186 2.12017 3.08346 -1.10277 0.96394 -0.01236 3.13040 1.02787 -1.09080 -3.14066 -3.00800 1.15652 -0.89335 -1.02854 -3.13623 1.09126 3.01196 0.90427 -1.15142 1.46164 -0.67429 -2.74534 -2.58997 1.55729 -0.51376 -3.14131 0.00151 0.00016 -3.14020 -3.13180 0.01114 0.00991 -3.13033 -0.98162 -3.11347 1.12180 1.15217 -0.97967 -3.02759 -3.08681 1.06453 -0.98339 0.98656 -1.11441 3.12099 3.07668 0.97571 -1.07207 -1.15706 3.02516 0.97737 0.93912 3.07545 -1.15770 3.05747 -1.08938 0.96065 -1.15532 0.98101 3.03105 -0.94302 -3.07927 1.15393 1.14857 -0.98768 -3.03766 -3.06380 1.08314 -0.96684 -3.08417 1.12262 -1.00683 -0.91431 -2.99070 1.16303 1.11789 -0.95851 -3.08795 -3.13973 0.00178 0.00052 -3.14115 3.13964 -0.00263 -0.00054 3.14037 3.14129 -0.00012 -0.00022 3.14156 1.04783 3.13325 -1.06542 -2.09385 -0.00842 2.07609 0.00014 -3.14116 -3.14076 0.00113 3.14151 0.00003 -0.00026 3.14144 0.00025 -3.14145 3.14155 -0.00016 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00014 0.00011 0.00014 0.00015 0.00012 0.00015 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00005 -0.00007 -0.00008 -0.00004 -0.00005 -0.00006 -0.00006 -0.00007 -0.00008 0.00001 0.00002 0.00005 0.00001 0.00002 0.00004 0.00002 0.00003 0.00006 0.00017 0.00017 0.00024 0.00013 0.00012 0.00019 0.00015 0.00015 0.00022 -0.00010 -0.00009 -0.00008 -0.00007 0.00007 0.00010 0.00006 0.00008 0.00004 0.00006 0.00003 0.00005 0.00052 0.00049 0.00051 0.00053 0.00050 0.00052 0.00000 -0.00001 -0.00002 -0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00007 0.00004 -0.00005 0.00003 0.00004 0.00004 0.00008 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00007 0.00002 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-0.00002 0.00001 0.00001 0.00000 0.00002 0.00003 -0.00003 -0.00001 0.00000 -0.00005 -0.00004 -0.00006 -0.00007 -0.00007 -0.00009 -0.00004 -0.00003 -0.00005 -0.00008 -0.00007 -0.00007 -0.00017 -0.00016 -0.00016 -0.00011 -0.00009 -0.00009 -0.00017 -0.00015 -0.00012 -0.00010 0.00013 0.00024 0.00008 0.00018 0.00004 0.00008 0.00003 0.00006 0.00081 0.00076 0.00080 0.00083 0.00078 0.00082 0.00002 -0.00001 -0.00009 -0.00012 0.00004 0.00003 0.00001 0.00000 -0.00006 -0.00005 -0.00003 -0.00002 3.47138 2.81384 2.65946 2.37134 2.80883 2.80759 2.79909 2.62390 2.68470 1.92995 2.91368 2.12256 2.08916 2.91411 2.08991 2.12206 2.92133 2.09196 2.09198 2.92129 2.09220 2.09203 2.09059 2.09784 2.89894 2.11064 2.08859 2.08497 2.08670 2.71270 2.68028 2.66896 2.86681 2.66212 2.06234 2.66099 2.09422 2.07832 2.09434 2.66656 2.06901 2.06504 2.01412 1.94664 1.96810 1.97690 2.23289 1.99483 2.05547 1.93944 1.93073 1.90123 1.90478 1.91733 1.86901 1.93529 1.89010 1.94244 1.91965 1.90160 1.87376 1.93176 1.90835 1.89852 1.93129 1.91359 1.87928 1.93344 1.89620 1.90887 1.91194 1.93219 1.88007 1.92231 1.92879 1.90821 1.92898 1.90796 1.86662 1.91996 1.96721 1.90301 1.90928 1.89496 1.86749 1.85277 1.91006 1.90009 1.94151 1.96506 1.89333 2.16934 1.87459 2.23925 2.03836 2.12676 2.11806 2.02944 2.10243 2.15132 2.08578 2.08309 2.11432 2.08773 2.03485 2.16060 1.94768 1.93821 1.94764 1.87013 1.88694 1.86951 2.11131 2.08628 2.08560 2.06118 2.10184 2.12017 3.08319 -1.10305 0.96364 -0.01263 3.13010 1.02789 -1.09077 -3.14065 -3.00792 1.15661 -0.89327 -1.02861 -3.13632 1.09117 3.01187 0.90416 -1.15154 1.46206 -0.67382 -2.74490 -2.58953 1.55778 -0.51331 3.14153 0.00114 0.00012 -3.14027 -3.13238 0.01051 0.00903 -3.13126 -0.98158 -3.11344 1.12186 1.15219 -0.97967 -3.02755 -3.08676 1.06457 -0.98331 0.98665 -1.11431 3.12108 3.07677 0.97581 -1.07199 -1.15696 3.02527 0.97747 0.93910 3.07545 -1.15769 3.05747 -1.08936 0.96068 -1.15534 0.98101 3.03104 -0.94307 -3.07931 1.15387 1.14849 -0.98775 -3.03775 -3.06384 1.08311 -0.96689 -3.08424 1.12255 -1.00689 -0.91447 -2.99086 1.16288 1.11779 -0.95860 -3.08805 -3.13990 0.00163 0.00040 -3.14125 3.13977 -0.00240 -0.00046 3.14055 3.14134 -0.00004 -0.00019 -3.14157 1.04864 3.13401 -1.06461 -2.09302 -0.00765 2.07691 0.00016 -3.14117 -3.14085 0.00101 3.14155 0.00006 -0.00025 3.14144 0.00019 -3.14150 3.14152 -0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.004553 0.000825 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.661618e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 14 15 15 16 16 17 18 18 18 19 19 20 17 12 13 13 6 7 11 13 14 35 8 21 22 9 23 24 10 25 26 10 27 28 29 30 12 31 32 33 34 15 16 17 18 19 36 20 37 38 39 20 40 41 1.837 1.489 1.4074 1.2548 1.4863 1.4857 1.4812 1.3885 1.4207 1.0213 1.5419 1.1232 1.1055 1.5421 1.1059 1.1229 1.5459 1.107 1.107 1.5459 1.1072 1.1071 1.1063 1.1101 1.5341 1.1169 1.1052 1.1033 1.1042 1.4355 1.4183 1.4124 1.5171 1.4087 1.0913 1.4081 1.1082 1.0998 1.1083 1.4111 1.0949 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 6 6 7 13 13 14 4 4 4 8 8 21 4 4 4 9 9 23 6 6 6 10 10 25 7 7 7 10 10 27 8 8 8 9 9 29 4 4 4 12 12 31 2 2 2 11 11 33 2 2 3 5 5 15 14 14 17 14 14 19 1 1 15 15 15 15 37 37 38 16 16 20 17 17 19 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 13 7 11 11 14 35 35 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 3 5 5 15 16 16 17 18 18 19 36 36 15 20 20 37 38 39 38 39 39 20 40 40 19 41 41 115.3989 111.5357 112.7649 113.2638 127.9341 114.2966 117.7694 111.122 110.6237 108.9333 109.136 109.8547 107.0847 110.8861 108.2945 111.2931 109.9868 108.9536 107.3588 110.6814 109.34 108.7775 110.6549 109.6398 107.6765 110.7798 108.6453 109.3699 109.5451 110.7059 107.7191 110.1392 110.5133 109.3325 110.5209 109.3198 106.9481 110.0112 112.7152 109.0317 109.3917 108.5709 106.9981 106.1514 109.4403 108.8689 111.242 112.5893 108.4792 124.2938 107.4042 128.302 116.7894 121.8542 121.3563 116.2778 120.4601 123.262 119.5065 119.3567 121.1368 119.6174 116.588 123.7946 111.5931 111.0513 111.5926 107.1533 108.1131 107.1125 120.969 119.5347 119.4963 118.0957 120.4276 121.4767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 12 12 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 14 14 35 35 13 13 35 35 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 5 5 16 16 5 5 15 15 14 14 18 18 14 14 14 17 17 17 14 14 36 36 1 1 15 15 16 16 40 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 12 12 12 13 13 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 11 33 34 3 5 8 21 22 8 21 22 9 23 24 9 23 24 12 31 32 12 31 32 2 3 2 3 15 16 15 16 10 25 26 10 25 26 10 25 26 10 27 28 10 27 28 10 27 28 9 29 30 9 29 30 9 29 30 8 29 30 8 29 30 8 29 30 2 33 34 2 33 34 2 33 34 17 18 17 18 19 36 19 36 1 20 1 20 37 38 39 37 38 39 20 40 20 40 19 41 19 41 17 41 17 176.6694 -63.184 55.23 -0.7083 179.3586 58.8927 -62.498 -179.9467 -172.3456 66.2637 -51.185 -58.9307 -179.6928 62.5248 172.5728 51.8107 -65.9716 83.7458 -38.6339 -157.2964 -148.3941 89.2262 -29.4363 180.0159 0.0864 0.0091 -179.9204 -179.4391 0.6381 0.5679 -179.3548 -56.2429 -178.3887 64.2744 66.0147 -56.1311 -173.468 -176.8612 60.9929 -56.344 56.5256 -63.8511 178.8196 176.2808 55.9041 -61.4252 -66.2947 173.3287 55.9994 53.8075 176.2102 -66.3316 175.1804 -62.417 55.0412 -66.1948 56.2078 173.6661 -54.0313 -176.4294 66.1155 65.8081 -56.59 -174.0451 -175.5426 62.0593 -55.3958 -176.7098 64.3214 -57.687 -52.3859 -171.3547 66.6369 64.0505 -54.9183 -176.9267 -179.8933 0.1023 0.0298 -179.9746 179.8882 -0.1508 -0.031 179.93 179.9828 -0.0067 -0.0127 -180.0021 60.0363 179.5221 -61.044 -119.9685 -0.4827 118.9512 0.008 -179.975 -179.9523 0.0648 179.9952 0.0015 -0.0151 179.9913 0.0144 -179.992 179.9973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 275.6256999999998 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4.537512 8.129335 7.778966 8.485732 8.559966 10.203209 9.986546 10.338392 10.774443 11.584037 10.548513 5.847994 6.259171 6.408351 6.157603 2.217138 4.977392 0.000000 2.573489 5.737770 6.258737 9.251074 3.932350 9.852575 10.059037 11.356219 11.540393 12.093671 7.779435 7.226659 5.307864 3.477512 2.170172 4.657525 2.691198 1.099802 4.889611 4.098247 9.810881 9.427470 9.790505 10.035636 11.876449 11.542699 11.727314 12.181370 13.150000 12.157564 7.444328 7.600399 7.667854 7.662992 3.476468 5.611677 1.776686 0.000000 3.907446 4.356397 5.162359 7.797885 2.845387 8.566736 8.535296 10.038114 10.009125 10.686045 6.329846 5.815823 4.103590 2.897359 2.183399 4.238366 3.304908 1.108290 4.889177 4.533382 8.613547 8.236980 8.175488 8.588430 10.665911 10.182660 10.147157 10.622256 11.727782 10.814368 6.144878 6.029966 6.157549 6.417034 2.223529 4.985047 1.794469 1.776286 0.000000 4.940514 6.496336 4.716161 9.857882 4.645141 10.227714 11.131777 11.346088 12.189893 12.530859 8.809014 7.409450 5.103968 3.433596 3.954007 2.168856 3.412940 5.470929 1.094871 2.170552 10.712077 9.388268 11.005247 11.624508 11.758487 11.022107 11.924306 13.131187 13.332356 13.020563 8.955331 9.059664 7.389301 7.297369 5.507052 2.512840 5.963031 5.965600 5.963352 0.000000 2.870535 7.552798 6.391579 11.220135 5.346135 11.663501 12.383666 12.949342 13.619686 14.037273 9.968659 8.768733 6.320805 3.926172 3.467589 3.450327 2.176139 4.754019 2.189898 1.092773 11.970123 10.904995 12.185362 12.712333 13.380718 12.780638 13.486206 14.481506 14.940111 14.391360 9.938183 10.069575 8.891869 8.825314 5.869062 4.360855 5.430979 4.771583 5.424709 2.520851 0.000000 1.0574512 0.0782391 0.0746019 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= 226 226 226 226 226 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 69117 LenC2= 10732 LenP2D= 33301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.69D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 226 226 226 226 226 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1302.54619725966 -1302.54137379285 0.004823466806 -1302.86599180480 -0.324618011946 -1302.80750786642 0.058483938375 -1302.98844697772 -0.180939111298 -1303.00695520802 -0.018508230298 -1303.00772132232 -0.000766114300 -1303.00783368059 -0.000112358268 -1303.00784623488 -0.000012554296 -1303.00816242461 -0.000316189728 -1303.00816231856 0.000000106053 -1303.00816295578 -0.000000637219 -1303.00816312373 -0.000000167952 -1303.00816316463 -0.000000040896 -1303.00816316764 -0.000000003017 -1303.00816316803 -0.000000000387 -1303.00816316804 -0.000000000014 -1303.00816316806 -0.000000000013 -1303.00816317 18 1.298941991208e+03 -6.237320080681e+03 2.045516531816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327132. IVT= 209632 IEndB= 209632 NGot= 4160749568 MDV= 3668328937 LenX= 3668328937 LenY= 3668265996 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.74072908e-01 7.94724401e-01 3.56426825e-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 17 8 8 7 7 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 0.034868163 0.026866381 0.004940031 0.015964435 0.038703283 0.002689840 -0.004106719 -0.046730527 -0.005920099 0.005082236 -0.003699129 -0.005199298 0.001951102 0.016210794 0.002269310 -0.011824964 -0.014523438 -0.005128505 -0.007408751 -0.003468983 -0.010585708 -0.004041588 -0.000317256 0.001710629 -0.002596501 0.002151224 -0.001498551 -0.003772630 -0.001308364 0.000518627 0.007937508 0.000904387 -0.007488906 -0.016324605 -0.012283072 -0.001703922 0.013530948 0.022592321 0.003104148 -0.031839859 -0.016465281 -0.003483733 0.014934025 0.033419990 0.004858261 0.011807387 -0.031155033 -0.003375146 -0.022545327 -0.030061969 -0.004828231 -0.007737754 0.006065534 0.000481282 0.002373590 0.000047145 0.000093515 0.017082044 -0.009984093 -0.000537054 0.000731819 0.006860571 0.013742282 0.009117500 -0.000473863 -0.001715469 0.005224403 0.003355942 -0.004194771 -0.000611847 0.008191573 0.013094409 0.000601362 -0.004891746 0.005796315 0.001928276 -0.002555114 -0.005623208 0.001685573 -0.002454989 -0.005733738 -0.003957050 0.006574061 -0.000580783 -0.006975547 -0.002644848 -0.000389270 -0.000964541 0.003663701 0.007331899 0.002488512 0.005463136 0.013449444 -0.001336709 0.002990436 -0.005588069 -0.003301152 -0.004951394 -0.003629422 -0.004245581 -0.007502347 0.002342740 -0.003111311 0.005028708 0.000427649 -0.012269020 0.003404681 -0.000103170 -0.006372398 0.003804680 0.005199856 0.006891894 -0.001424858 0.000134768 -0.005956846 0.005029867 -0.004627264 0.001117218 -0.005243197 -0.000630283 0.005982702 0.000811086 0.000379595 0.046730527 0.011284480 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1303.03175028019 -1303.03178729708 -0.000037016888 -1303.03178727486 0.000000022215 -1303.03178746520 -0.000000190335 -1303.03178746783 -0.000000002635 -1303.03178747813 -0.000000010297 -1303.03178747821 -0.000000000079 -1303.03178747824 -0.000000000033 -1303.03178748 8 1.297534259471e+03 -6.179422077261e+03 2.017494806232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327132. IVT= 209632 IEndB= 209632 NGot= 4160749568 MDV= 3668328937 LenX= 3668328937 LenY= 3668265996 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.702470 -18.806464 -18.757912 -14.053218 -13.992268 -10.056274 -9.967724 -9.966960 -9.953562 -9.935760 -9.927083 -9.919608 -9.919219 -9.914878 -9.914101 -9.909856 -9.905804 -9.892490 -9.891759 -9.891676 -9.181540 -7.007107 -6.993639 -6.993379 -1.016076 -0.935275 -0.881935 -0.844689 -0.808201 -0.757905 -0.727534 -0.716650 -0.688950 -0.680465 -0.666119 -0.636053 -0.607711 -0.576519 -0.562229 -0.553096 -0.537763 -0.517715 -0.506213 -0.491087 -0.473342 -0.443967 -0.442653 -0.434308 -0.425752 -0.414163 -0.403987 -0.400985 -0.396405 -0.391193 -0.388472 -0.381648 -0.378018 -0.367912 -0.362183 -0.357982 -0.350149 -0.342904 -0.337126 -0.328697 -0.321588 -0.317611 -0.311339 -0.303686 -0.302021 -0.282631 -0.274442 -0.273005 -0.270029 -0.268264 -0.256372 -0.235873 -0.220946 -0.202213 -0.168232 -0.053013 -0.043118 -0.018692 -0.000622 0.038116 0.057479 0.081100 0.091082 0.093385 0.097295 0.099511 0.104388 0.106023 0.120909 0.122071 0.128317 0.132988 0.133396 0.135212 0.138310 0.140622 0.154332 0.160597 0.164427 0.168344 0.173113 0.176582 0.184328 0.186691 0.194508 0.198105 0.200411 0.201653 0.208577 0.210524 0.217100 0.219813 0.227689 0.231252 0.238033 0.244831 0.249982 0.252790 0.261163 0.276138 0.277312 0.282316 0.288288 0.296508 0.305117 0.312270 0.313222 0.318007 0.326363 0.335880 0.341580 0.343823 0.349200 0.357043 0.360633 0.364970 0.365370 0.371120 0.381434 0.383237 0.391882 0.400462 0.408701 0.409804 0.414057 0.426118 0.430739 0.434291 0.448930 0.458184 0.471088 0.474853 0.485007 0.492375 0.502844 0.519051 0.524534 0.530483 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|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 0.74383 1.22402 0.97467 1.01009 1.08646 0.93221 1.79105 1.79493 1.80161 0.22831 0.22798 0.22791 0.77332 0.82274 0.90315 0.75128 0.81914 0.96563 1.13236 0.85935 0.94609 0.89611 0.97001 1.17445 1.27981 0.18517 0.39917 0.47349 1.13252 0.85919 0.97380 0.85642 1.29299 1.02941 1.06211 0.43146 0.23424 0.39266 1.15938 0.83091 0.82781 0.75753 0.88929 1.04864 1.07507 0.05730 0.21337 0.22271 1.15907 0.83119 0.81911 0.74207 0.96193 1.00889 1.16880 0.10966 0.21139 0.46201 1.17435 0.81421 0.73199 0.62877 0.90576 0.89546 0.82335 0.11090 0.16334 0.11669 1.17436 0.81422 0.73278 0.62560 0.85010 0.84975 0.92149 0.07717 0.13181 0.19444 1.17429 0.81424 0.72405 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7.50998302e-01 3.20952122e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0932 1.9088 0.8158 3.7252 -126.5476 -124.2062 -128.5025 -6.4992 -3.3623 -0.5633 -0.1288 2.2126 -2.0837 -6.4992 -3.3623 -0.5633 -229.2495 -32.0422 -11.0790 -13.1947 -59.6951 -11.6879 -44.9192 -9.0391 -4.6137 13.8402 -16862.0409 -1163.0695 -401.7190 -639.2666 -127.9887 -244.9706 -53.4939 6.8840 -66.7773 -2870.5167 -2920.0740 -262.6498 -0.4817 -10.8453 -65.9077 0 -1303.0317875 9.571E-9 5.863E-6 -0.0957794,1.644988,-1.5492086,-4.8319729,-2.4997844,-0.4188262 C01 [X(C15H21Cl1N2O2)] -1.2169688 0.7509983 0.3209521 @ -0.000009017 -0.000010369 -0.000004141 0.000008457 -0.000013096 -0.000003040 -0.000000383 -0.000015917 -0.000002837 -0.000007175 -0.000005222 0.000002632 -0.000001949 -0.000008013 -0.000008545 -0.000001513 0.000003195 0.000000917 -0.000005976 0.000003290 -0.000007148 -0.000002073 0.000005193 0.000000207 -0.000000984 0.000002546 -0.000005387 0.000000545 0.000002382 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0.000001728 0.000001805 0.000000983 -0.000001344 -0.000004661 -0.000000624 -0.000006730 0.000000166 -0.000000164 -0.000003685 0.000005794 -0.000000214 -0.000002443 0.000003409 275.6256999999998 AuxInfo=1/0/N:18,10,8,9,19,20,16,6,7,11,12,15,17,14,13,1,5,4,3,2/E:(3,4)(8,9)/CRV:5.3,6.3,7.3,12.3,13.3,14.3,15.3,19.1/rA:41ClOO1NNCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s2s11;s2s3s5;s5;s14;s14;s1s15;s15;s16;s17s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000030010 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H21ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.6256999999998 0 1 AuxInfo=1/0/N:18,10,8,9,19,20,16,6,7,11,12,15,17,14,13,1,5,4,3,2/E:(3,4)(8,9)/CRV:5.3,6.3,7.3,12.3,13.3,14.3,15.3,19.1/rA:41ClOO1NNCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s2s11;s2s3s5;s5;s14;s14;s1s15;s15;s16;s17s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28065.inp" -scrdir="/scratch/" chk=000030010-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 000030010 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 35 16 16 14 14 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 34.9688527 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 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000217 0.000060 0.079168 0.026915 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.471565e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1561.3612113690 250 576 250 79 79 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 41 41 41 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 0 275.6256999999998 AuxInfo=1/0/N:18,10,8,9,19,20,16,6,7,11,12,15,17,14,13,1,5,4,3,2/E:(3,4)(8,9)/CRV:5.3,6.3,7.3,12.3,13.3,14.3,15.3,19.1/rA:41ClOO1NNCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s2s11;s2s3s5;s5;s14;s14;s1s15;s15;s16;s17s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.428227 0.000000 7.163620 2.354854 0.000000 11.138597 3.739608 5.167460 0.000000 5.248258 2.253346 2.379583 5.988792 0.000000 11.675035 4.425319 5.607108 1.486346 6.568907 0.000000 12.102587 4.850235 6.481105 1.485696 7.084842 2.457180 0.000000 13.119340 5.813476 6.720386 2.497646 7.954480 1.541860 2.935807 0.000000 13.511736 6.151063 7.484686 2.493771 8.396891 2.931426 1.542083 2.534793 0.000000 14.018176 6.643460 7.832548 2.944146 8.874140 2.539838 2.541504 1.545907 1.545877 0.000000 9.720122 2.416879 4.265998 1.481174 4.655589 2.471209 2.477796 3.829690 3.831766 4.366093 0.000000 8.867106 1.489000 2.770290 2.470293 3.631373 3.191984 3.743695 4.451685 4.872113 5.319469 1.534064 0.000000 6.576170 1.407352 1.254843 4.903346 1.388503 5.461208 6.112466 6.758818 7.309068 7.742206 3.724924 2.448549 0.000000 4.129728 3.642270 3.042668 7.353596 1.420688 7.879034 8.481600 9.229207 9.762641 10.216831 6.056578 4.941161 2.524214 0.000000 2.816707 4.638611 4.450267 8.369640 2.432549 8.921913 9.393399 10.341881 10.762314 11.255079 6.981741 6.058402 3.765851 1.435480 0.000000 4.635544 4.382496 2.941489 7.894555 2.481312 8.340595 9.124389 9.565902 10.275208 10.666993 6.749156 5.427824 3.024828 1.418335 2.488207 0.000000 1.837014 5.952996 5.396035 9.690406 3.704066 10.206019 10.752239 11.595113 12.091931 12.565196 8.332969 7.322652 4.936387 2.418788 1.412359 2.799355 0.000000 3.169347 4.654551 5.193803 8.219300 2.845130 8.825986 9.078751 10.316008 10.538647 11.082211 6.756982 6.143236 4.213361 2.563196 1.517053 3.873422 2.578087 0.000000 4.088797 5.774170 4.293500 9.302173 3.756201 9.723450 10.530915 10.934600 11.678323 12.061580 8.153163 6.835722 4.430700 2.442214 2.859137 1.408741 2.417754 4.376070 0.000000 2.770010 6.461578 5.376021 10.137317 4.253711 10.597247 11.294779 11.897078 12.539653 12.964886 8.877639 7.690905 5.242419 2.833519 2.487965 2.453882 1.408127 3.887668 1.411091 0.000000 11.759915 4.761923 6.209610 2.155676 6.840710 1.123221 2.750498 2.185039 3.357544 2.828808 2.800395 3.777155 5.889859 8.169749 9.086719 8.763805 10.400476 8.838549 10.134163 10.901991 0.000000 11.087656 4.024536 4.871020 2.120795 6.006409 1.105537 3.407033 2.181151 3.931256 3.499159 2.648800 2.844406 4.855122 7.232269 8.338110 7.582867 9.560093 8.384613 8.935808 9.859838 1.792613 0.000000 11.843410 4.784671 6.461630 2.112322 6.933750 3.402153 1.105933 3.932162 2.183336 3.501542 2.652071 3.820046 6.034746 8.313645 9.178294 8.992379 10.531891 8.831157 10.381190 11.103152 3.747936 4.219736 0.000000 12.211729 5.185390 7.051296 2.163329 7.368018 2.760547 1.122946 3.365772 2.182644 2.830366 2.815996 4.282587 6.533238 8.786468 9.579101 9.553893 10.969216 9.110565 10.953703 11.619578 2.576787 3.760070 1.795870 0.000000 13.594245 6.469426 7.260886 3.447072 8.516386 2.175623 3.930513 1.107011 3.502826 2.196044 4.636419 5.180748 7.342578 9.744983 10.852670 10.041237 12.074680 10.850266 11.377725 12.347166 2.482931 2.517014 4.973517 4.171963 0.000000 13.163970 5.859332 6.434358 2.771788 7.941751 2.168348 3.356555 1.107035 2.824113 2.183062 4.095366 4.406381 6.654212 9.154768 10.358255 9.349719 11.558622 10.472059 10.696689 11.747449 3.093735 2.478189 4.168513 4.057361 1.787520 0.000000 13.568417 6.204447 7.259914 2.761860 8.400172 3.345416 2.166910 2.819454 1.107153 2.181903 4.091413 4.844458 7.232833 9.712163 10.792560 10.102777 12.075219 10.696564 11.486200 12.423175 4.044572 4.162266 2.475812 3.090766 3.842848 2.657740 0.000000 14.242573 6.987906 8.449901 3.444508 9.220008 3.929011 2.176240 3.503498 1.107060 2.196702 4.642358 5.796487 8.200648 10.603129 11.536692 11.182696 12.887656 11.215405 12.585675 13.397652 4.167501 4.974219 2.522732 2.479763 4.358002 3.845772 1.788140 0.000000 15.027585 7.625627 8.651795 3.940073 9.844680 3.504034 3.505473 2.193705 2.193776 1.106299 5.398489 6.247522 8.662867 11.162958 12.246667 11.536405 13.535708 12.126734 12.919878 13.877192 3.844173 4.346021 4.348248 3.843808 2.560066 2.505005 2.506079 2.558623 0.000000 14.189895 6.954870 8.355188 3.375581 9.168181 2.829571 2.829472 2.181397 2.181207 1.110134 4.626734 5.761648 8.135704 10.536344 11.483070 11.092520 12.822216 11.188792 12.488592 13.312429 2.660560 3.838416 3.841841 2.660567 2.496957 3.094990 3.094348 2.499751 1.781099 0.000000 9.491617 2.587365 4.620324 2.172337 4.643790 2.630986 3.022057 4.136501 4.402345 4.700725 1.116920 2.176846 3.916891 6.040878 6.834325 6.857381 8.206328 6.469923 8.233448 8.851045 2.522721 2.745416 3.363787 2.956424 4.752056 4.622220 4.867693 5.150301 5.786105 4.719991 0.000000 9.642623 2.668902 4.687316 2.117329 4.763879 3.384186 2.523429 4.603656 3.991206 4.847690 1.105237 2.157513 4.008052 6.165973 6.975518 6.966115 8.347324 6.620384 8.347994 8.981160 3.641417 3.716194 2.244110 2.825845 5.502129 4.844462 4.230466 4.610152 5.861174 5.087115 1.786287 0.000000 9.172954 2.127909 2.788753 2.776867 3.988878 3.720319 3.898066 4.722242 4.864344 5.499643 2.190234 1.103321 2.748849 5.191379 6.377390 5.519717 7.575023 6.582610 6.899998 7.836384 4.491138 3.463341 3.772312 4.652807 5.560638 4.449943 4.601399 5.768059 6.324667 6.106722 3.101801 2.478223 0.000000 9.142065 2.121310 2.666092 2.745197 3.952631 2.945834 4.196576 4.131547 5.124218 5.266568 2.207732 1.104239 2.682206 5.139351 6.343289 5.440563 7.530293 6.576416 6.820055 7.772093 3.591088 2.247479 4.508207 4.724444 4.683252 4.036141 5.086252 6.143740 6.135759 5.728264 2.592698 3.099582 1.791365 0.000000 5.254715 2.267437 3.218590 5.899571 1.021289 6.537059 6.858043 7.994042 8.265204 8.791327 4.466979 3.755554 2.034189 2.100810 2.571428 3.382532 3.972635 2.388069 4.541898 4.797764 6.672526 6.101226 6.673041 7.009897 8.576886 8.103195 8.378022 9.010872 9.811787 8.984071 4.313927 4.443582 4.236185 4.233949 0.000000 5.726886 4.121684 2.204117 7.351110 2.715194 7.752520 8.638504 8.875655 9.680276 10.027928 6.346879 4.913003 2.715306 2.172647 3.468600 1.091342 3.890606 4.735123 2.183008 3.447095 8.281018 6.952847 8.551726 9.160202 9.343597 8.570292 9.434315 10.629704 10.839996 10.528875 6.567665 6.656882 4.907446 4.810534 3.726296 0.000000 3.919011 4.339663 5.141688 7.746238 2.833291 8.221902 8.621459 9.740163 10.089332 10.521506 6.292468 5.801146 4.085675 2.890581 2.183343 4.233419 3.310539 1.108207 4.888842 4.537512 8.129335 7.778966 8.485733 8.559966 10.203209 9.986546 10.338392 10.774443 11.584037 10.548513 5.847993 6.259171 6.408351 6.157603 2.217138 4.977393 0.000000 2.573489 5.737770 6.258737 9.251075 3.932350 9.852575 10.059038 11.356220 11.540393 12.093672 7.779435 7.226659 5.307864 3.477513 2.170172 4.657525 2.691199 1.099803 4.889611 4.098247 9.810881 9.427470 9.790506 10.035636 11.876449 11.542700 11.727315 12.181371 13.150000 12.157564 7.444328 7.600400 7.667854 7.662993 3.476469 5.611678 1.776686 0.000000 3.907446 4.356397 5.162359 7.797886 2.845387 8.566737 8.535297 10.038115 10.009125 10.686046 6.329846 5.815823 4.103591 2.897359 2.183400 4.238367 3.304908 1.108291 4.889177 4.533383 8.613548 8.236980 8.175489 8.588431 10.665912 10.182661 10.147158 10.622256 11.727783 10.814369 6.144878 6.029967 6.157550 6.417035 2.223530 4.985047 1.794470 1.776287 0.000000 4.940513 6.496336 4.716161 9.857882 4.645141 10.227713 11.131777 11.346089 12.189893 12.530859 8.809013 7.409449 5.103968 3.433596 3.954007 2.168856 3.412940 5.470929 1.094870 2.170552 10.712077 9.388267 11.005248 11.624507 11.758486 11.022107 11.924306 13.131187 13.332356 13.020563 8.955331 9.059664 7.389300 7.297369 5.507051 2.512841 5.963031 5.965600 5.963352 0.000000 2.870535 7.552799 6.391579 11.220135 5.346136 11.663501 12.383666 12.949343 13.619685 14.037274 9.968659 8.768733 6.320805 3.926172 3.467590 3.450327 2.176139 4.754019 2.189897 1.092773 11.970123 10.904995 12.185362 12.712333 13.380718 12.780638 13.486206 14.481506 14.940111 14.391360 9.938183 10.069575 8.891869 8.825314 5.869062 4.360855 5.430979 4.771583 5.424710 2.520851 0.000000 C15H21ClN2O2 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 0 275.6256999999998 AuxInfo=1/0/N:18,10,8,9,19,20,16,6,7,11,12,15,17,14,13,1,5,4,3,2/E:(3,4)(8,9)/CRV:5.3,6.3,7.3,12.3,13.3,14.3,15.3,19.1/rA:41ClOO1NNCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s2s11;s2s3s5;s5;s14;s14;s1s15;s15;s16;s17s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0574512 0.0782391 0.0746019 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= 13861 NPrTT= 69117 LenC2= 10732 LenP2D= 33301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.69D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 226 226 226 226 226 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1302.60372189919 -1302.53973647906 0.063985420123 -1302.87097102512 -0.331234546058 -1302.76687586716 0.104095157960 -1302.98189225836 -0.215016391202 -1303.03081505652 -0.048922798154 -1303.03144568141 -0.000630624897 -1303.03169218810 -0.000246506688 -1303.03171664503 -0.000024456926 -1303.03172019225 -0.000003547224 -1303.03172681876 -0.000006626508 -1303.03172702922 -0.000000210457 -1303.03172705009 -0.000000020871 -1303.03172725547 -0.000000205378 -1303.03172727274 -0.000000017274 -1303.03172727315 -0.000000000414 -1303.03172727338 -0.000000000222 -1303.03172727338 0.000000000000 -1303.03172727 18 1.297534602141e+03 -6.179422478016e+03 2.017494937234e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327548. IVT= 210048 IEndB= 210048 NGot= 4160749568 MDV= 3668328521 LenX= 3668328521 LenY= 3668265580 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= 31375 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 4160748904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129688. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 4.07D+02 1.32D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.14D+02 2.81D+00. 123 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 5.16D-01 6.88D-02. 123 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 2.44D-04 1.57D-03. 74 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 3.34D-08 1.89D-05. 11 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 3.78D-12 3.18D-07. 2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 8.84D-16 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 579 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.356 3.808 186.809 -4.950 -3.136 119.103 424.269 12.909 364.696 -10.866 -16.857 192.066 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2125.800S Mon May 1 23:07:14 2017 -100.70246 -18.80646 -18.75791 -14.05322 -13.99227 -10.05628 -9.96772 -9.96696 -9.95356 -9.93575 -9.92709 -9.91961 -9.91922 -9.91488 -9.91410 -9.90985 -9.90580 -9.89248 -9.89175 -9.89167 -9.18153 -7.00710 -6.99363 -6.99337 -1.01608 -0.93528 -0.88193 -0.84469 -0.80820 -0.75790 -0.72753 -0.71665 -0.68895 -0.68047 -0.66612 -0.63605 -0.60771 -0.57652 -0.56223 -0.55309 -0.53776 -0.51771 -0.50621 -0.49108 -0.47334 -0.44397 -0.44265 -0.43430 -0.42575 -0.41417 -0.40399 -0.40098 -0.39640 -0.39119 -0.38847 -0.38165 -0.37802 -0.36791 -0.36218 -0.35798 -0.35015 -0.34291 -0.33713 -0.32869 -0.32159 -0.31761 -0.31134 -0.30369 -0.30202 -0.28263 -0.27444 -0.27301 -0.27003 -0.26826 -0.25637 -0.23587 -0.22094 -0.20221 -0.16824 -0.05301 -0.04312 -0.01869 -0.00062 0.03811 0.05748 0.08111 0.09109 0.09339 0.09729 0.09950 0.10439 0.10602 0.12091 0.12207 0.12832 0.13300 0.13341 0.13521 0.13831 0.14062 0.15434 0.16061 0.16442 0.16835 0.17312 0.17658 0.18432 0.18669 0.19450 0.19811 0.20041 0.20165 0.20857 0.21053 0.21710 0.21982 0.22768 0.23126 0.23805 0.24483 0.24999 0.25278 0.26117 0.27613 0.27729 0.28230 0.28826 0.29651 0.30513 0.31229 0.31323 0.31801 0.32635 0.33590 0.34159 0.34384 0.34922 0.35707 0.36063 0.36497 0.36539 0.37112 0.38146 0.38323 0.39189 0.40043 0.40868 0.40981 0.41407 0.42612 0.43073 0.43431 0.44893 0.45819 0.47109 0.47485 0.48499 0.49238 0.50285 0.51905 0.52454 0.53046 0.53176 0.54466 0.56492 0.57080 0.58024 0.60753 0.62333 0.64610 0.67256 0.67812 0.69661 0.70682 0.71844 0.72799 0.74480 0.77471 0.79280 0.81203 0.82687 0.83947 0.84571 0.86331 0.86661 0.88541 0.89637 0.90716 0.92419 0.93006 0.93753 0.95267 0.96942 0.98933 0.99986 1.00254 1.01836 1.03294 1.04781 1.05690 1.06792 1.07175 1.08699 1.10093 1.11192 1.11483 1.13061 1.13472 1.16358 1.16478 1.18670 1.19948 1.20872 1.21507 1.22706 1.27582 1.32840 1.34023 1.36007 1.39360 1.41327 1.45072 1.46939 1.56306 1.68143 1.73192 5.88151 5.91419 5.92750 8.84364 22.28186 22.38049 22.47354 22.52401 22.54459 22.57306 22.57998 22.59492 22.61911 22.63662 22.64306 22.66844 22.67141 22.69453 22.78092 31.49059 31.54129 41.50918 41.53343 217.74957 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 Cl O O N N 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 -0.078341 -0.316028 -0.264731 -0.081984 -0.474037 -0.364965 -0.371510 -0.391552 -0.386056 -0.398930 -0.356121 -0.264379 0.259414 0.346708 0.316114 -0.369621 -0.253718 -0.822737 -0.214736 -0.262575 0.175811 0.208365 0.213051 0.168997 0.193476 0.207875 0.205797 0.193405 0.216193 0.189181 0.199427 0.218624 0.241413 0.232234 0.356141 0.304460 0.234857 0.264240 0.235281 0.233710 0.257250 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 Cl O O N N C C C C C C C C C C C C C C C -0.078341 -0.316028 -0.264731 -0.081984 -0.117896 0.019210 0.010539 0.009799 0.013146 0.006444 0.061929 0.209268 0.259414 0.346708 0.316114 -0.065161 -0.253718 -0.088360 0.018974 -0.005325 0.00000 1.19158937e+00 -8.31499731e-01 1.93244037e-01 2.92356267e+02 3.80765279e+00 1.86809157e+02 -4.94950433e+00 -3.13648453e+00 1.19103133e+02 -27.6438 -4.1814 -0.0012 -0.0011 -0.0003 2.5074 7.7163 16.0725 27.4513 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.9979 15.9943 27.4218 52.3195 55.5409 70.8899 97.7555 118.6555 147.8123 159.0034 165.5708 181.7278 217.1447 220.9612 235.4860 268.3701 294.6825 298.8794 312.5166 344.3580 370.9039 377.4488 406.3535 449.3029 460.7760 479.1518 501.2744 544.8057 561.9480 564.0488 638.2038 643.0398 702.3662 716.3632 717.5619 763.0489 789.2846 790.9543 795.2824 803.3623 841.7825 849.0676 854.2767 904.0640 908.6356 917.7301 955.3382 984.7723 992.1081 996.1003 1018.6193 1039.6755 1045.1543 1049.6698 1074.1445 1088.9380 1100.9188 1114.6611 1125.8530 1138.8307 1150.0503 1159.4426 1163.2825 1179.0300 1198.4939 1215.9980 1245.6375 1259.5582 1265.2817 1285.3747 1293.1735 1294.5491 1318.7475 1330.4922 1339.5559 1346.7635 1353.6969 1364.7927 1371.3806 1397.6925 1400.4633 1434.8853 1443.9976 1449.2953 1458.2127 1459.8976 1463.7080 1471.0524 1476.2376 1478.2136 1484.8589 1489.9776 1521.4278 1580.7083 1614.3841 1666.7387 2821.3466 2831.0707 2892.2858 2962.8278 2966.3445 2986.4842 2987.2731 3020.2748 3024.9712 3030.2500 3033.1396 3037.1039 3040.7387 3047.5500 3056.2879 3094.2403 3113.6404 3148.2981 3179.1103 3192.9670 3555.0387 3.0926 5.3362 4.7881 4.6966 7.8013 4.2988 3.6646 2.5491 3.0239 4.4273 4.0139 1.3025 3.8943 2.4709 2.7397 4.3057 4.0679 4.7088 2.4339 4.2225 2.7089 3.3792 3.1080 2.8743 3.0996 4.0929 3.4647 3.3198 4.2110 2.5050 6.8069 1.3511 5.8211 6.4129 2.6340 3.5182 1.4843 1.8513 2.3577 1.3622 4.0057 1.5492 2.5973 2.3778 1.3563 6.6700 1.3106 1.3113 2.2392 2.1859 4.8202 1.4823 1.9886 1.9250 2.1277 2.8516 1.6337 2.0123 2.0687 2.2381 1.3254 2.3707 2.4010 1.2010 1.5965 1.8664 1.6493 1.2470 1.1790 1.2287 1.4056 2.1934 1.3404 1.3109 1.4171 1.5028 1.4637 3.2781 1.6161 1.4213 1.3112 2.2727 2.5202 1.0909 1.0873 1.0866 1.0876 1.0944 1.2435 1.1489 1.0864 1.0440 2.1065 4.9952 6.3894 8.0605 1.0715 1.0700 1.0698 1.0411 1.0629 1.0619 1.0606 1.0603 1.0872 1.0883 1.0983 1.0935 1.0888 1.1033 1.1037 1.1087 1.0931 1.0885 1.0949 1.0961 1.0754 0.0009 0.0008 0.0021 0.0076 0.0142 0.0127 0.0206 0.0211 0.0389 0.0659 0.0648 0.0253 0.1082 0.0711 0.0895 0.1827 0.2081 0.2478 0.1401 0.2950 0.2196 0.2836 0.3024 0.3419 0.3877 0.5536 0.5129 0.5806 0.7835 0.4696 1.6335 0.3292 1.6919 1.9390 0.7991 1.2069 0.5448 0.6824 0.8786 0.5180 1.6723 0.6580 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