Gaussian 09 GINC-KIMIK2021 CBGUSER 000110773 EM64L-G09RevD.01 9-Aug-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 259.62629999999984 0 1 AuxInfo=1/0/N:12,9,10,17,18,15,16,6,7,8,11,19,14,5,13,1,3,4,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,19.1/rA:38ClO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s3;s7;s8;s4s6;s9s10;s2s4s5;s4;s14;s14;s15;s16;s1s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22702.inp" -scrdir="/scratch/" chk=000110773.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 000110773 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 35 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 34.9688527 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 13 5 7 8 11 13 14 6 13 20 11 21 22 9 23 24 10 25 26 12 27 28 12 29 30 31 32 33 34 15 16 17 35 18 36 19 37 19 38 1.7209 1.2234 1.4627 1.4697 1.4696 1.4508 1.4111 1.4267 1.5211 1.5171 1.0964 1.5156 1.09 1.0995 1.5295 1.0905 1.0977 1.5294 1.0982 1.0923 1.5244 1.0977 1.0961 1.5245 1.096 1.0975 1.0934 1.0954 1.0969 1.0955 1.3977 1.398 1.395 1.0814 1.3949 1.085 1.3949 1.0871 1.395 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 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 5 5 7 11 11 13 3 3 3 6 6 13 5 5 5 11 11 21 3 3 3 9 9 23 3 3 3 10 10 25 7 7 7 12 12 27 8 8 8 12 12 29 4 4 4 6 6 31 9 9 9 10 10 33 2 2 4 4 4 15 14 14 17 14 14 18 15 15 19 16 16 19 1 1 17 3 3 3 4 4 4 5 5 5 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 19 19 19 7 8 8 13 14 14 6 13 20 13 20 20 11 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 12 27 28 27 28 28 12 29 30 29 30 30 6 31 32 31 32 32 10 33 34 33 34 34 4 5 5 15 16 16 17 35 35 18 36 36 19 37 37 19 38 38 17 18 18 110.4756 110.4714 111.1921 111.1481 122.1644 126.5609 112.6296 107.0743 112.5534 103.0361 110.929 110.1044 103.9744 118.1836 107.9577 112.2447 108.4997 105.6723 111.1516 112.9113 111.3083 102.9813 109.9175 108.2269 111.1468 110.7391 112.3074 109.5453 105.6393 107.2593 111.3263 109.6577 109.8301 109.3704 109.6122 106.9417 111.3391 109.777 109.593 109.6202 109.4539 106.9557 103.9097 112.186 108.8065 109.5018 111.7841 110.5069 110.4538 109.4897 110.1113 109.4974 110.0964 107.128 129.7523 122.6694 107.4979 120.2189 120.2103 119.5708 120.2163 123.7464 116.0372 120.2197 122.6051 117.1714 120.0029 119.2584 120.7387 119.9942 119.2398 120.7657 120.0036 120.0003 119.9961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 13 13 13 14 14 14 11 11 14 14 11 11 13 13 3 3 3 13 13 13 20 20 20 3 3 6 6 20 20 5 5 5 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 4 4 16 16 4 4 15 15 14 14 35 35 14 14 36 36 15 15 37 37 16 16 38 38 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 14 14 14 14 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 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 19 19 19 19 19 19 19 19 6 13 20 6 13 20 9 23 24 9 23 24 10 25 26 10 25 26 6 31 32 6 31 32 2 5 2 5 15 16 15 16 11 21 22 11 21 22 11 21 22 2 4 2 4 2 4 4 31 32 4 31 32 4 31 32 12 27 28 12 27 28 12 27 28 12 29 30 12 29 30 12 29 30 10 33 34 10 33 34 10 33 34 9 33 34 9 33 34 9 33 34 17 35 17 35 18 36 18 36 19 37 19 37 19 38 19 38 1 18 1 18 1 17 1 17 -172.5622 -59.9999 61.1259 63.9827 176.545 -62.3292 178.0048 62.8533 -59.1077 -58.9584 -174.11 63.929 -178.0153 59.9776 -59.908 58.9455 -63.0615 177.0529 -19.8511 -138.0423 99.3728 163.9904 45.7991 -76.7857 -176.4273 0.3216 -0.4761 176.2727 175.545 -4.4353 0.0066 -179.9738 84.4754 -40.6889 -160.4133 -30.551 -155.7153 84.5603 -148.345 86.4906 -33.2338 77.2613 -99.7697 -163.7737 19.1953 -45.4013 137.5677 31.0331 151.06 -86.1366 159.9078 -80.0653 42.7381 -83.6939 36.333 159.1364 55.8132 -65.3551 177.4025 176.9824 55.8141 -61.4283 -67.8711 170.9606 53.7182 -55.7972 -177.3689 65.4409 66.9011 -54.6706 -171.8609 -177.8643 60.5639 -56.6263 -52.323 68.3324 -174.1328 69.0131 -170.3315 -52.7967 -174.039 -53.3836 64.1512 52.3204 -68.3304 174.139 173.9834 53.3326 -64.198 -68.9988 170.3504 52.8198 -179.9764 -0.0432 0.004 179.9373 179.981 0.7221 0.0006 -179.2584 -0.009 179.9759 -179.9472 0.0376 -0.0003 -179.8419 179.298 -0.5436 179.9826 0.0092 -0.002 -179.9754 -179.978 -0.0046 -0.1388 179.8345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 12246 NPrTT= 61181 LenC2= 10649 LenP2D= 34347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.62D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00433 0.00589 0.00652 0.00696 0.00798 0.00898 0.01116 0.01249 0.01866 0.01905 0.02078 0.02124 0.02141 0.02147 0.02155 0.02156 0.02156 0.02158 0.02293 0.02369 0.03220 0.03647 0.04061 0.04169 0.04373 0.04559 0.04980 0.05057 0.05248 0.05385 0.05662 0.05951 0.05960 0.06205 0.06392 0.06803 0.06911 0.07057 0.07656 0.07898 0.08062 0.08179 0.08341 0.08567 0.09030 0.09191 0.09247 0.10459 0.11989 0.12325 0.14021 0.15329 0.15817 0.15973 0.16001 0.16005 0.16526 0.19538 0.21462 0.21924 0.21981 0.22258 0.22887 0.23373 0.24906 0.24997 0.25537 0.27819 0.28616 0.28838 0.28951 0.29184 0.29558 0.29863 0.30413 0.31453 0.33022 0.33749 0.33869 0.33924 0.33939 0.33973 0.34037 0.34106 0.34124 0.34165 0.34210 0.34222 0.34531 0.34674 0.34801 0.34975 0.35146 0.35158 0.35417 0.35850 0.36299 0.37784 0.40081 0.41201 0.42037 0.42132 0.42255 0.46113 0.46158 0.46469 0.48810 0.90466 RFO step: Lambda=-2.15609245D-07. 1 2 3 0.00210435 0.00000213 0.00000000 0.00000141 0.00000030 0.00000030 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3.45002 2.38763 2.83268 2.82402 2.81996 2.81226 2.65548 2.69160 2.92482 2.92511 2.10694 2.92059 2.07990 2.08888 2.91419 2.08132 2.11593 2.91327 2.12116 2.08782 2.91840 2.09289 2.09166 2.91909 2.09234 2.09253 2.08565 2.09028 2.09716 2.09056 2.69306 2.68969 2.66364 2.06208 2.66459 2.06589 2.66025 2.06713 2.65742 2.06670 1.99812 1.92563 1.91945 1.94619 2.12253 2.21287 1.93110 1.94881 1.94653 1.77883 1.96906 1.88280 1.80732 1.97486 1.91917 1.94539 1.92076 1.89523 1.92826 1.90566 1.93607 1.91473 1.91275 1.86527 1.94239 1.92711 1.90558 1.90472 1.91405 1.86850 1.94333 1.89704 1.90104 1.91199 1.93202 1.87688 1.93098 1.90598 1.89881 1.93490 1.91279 1.87931 1.80211 1.92417 1.92472 1.95880 1.94535 1.90688 1.91513 1.90941 1.93185 1.90852 1.93077 1.86743 2.20536 2.19471 1.88311 2.12467 2.08299 2.07553 2.09840 2.08432 2.10045 2.10877 2.10734 2.06696 2.08815 2.09304 2.10200 2.07870 2.10027 2.10420 2.08547 2.08091 2.11681 -2.75954 -0.79127 1.31668 1.34748 -2.96744 -0.85949 3.05606 0.94882 -1.10233 -1.04769 3.12825 1.07710 -3.00744 1.15764 -0.89212 1.05523 -1.06287 -3.11263 -0.30669 -2.40244 1.77359 2.89164 0.79590 -1.31126 3.07182 -0.06873 -0.13012 3.01252 -3.00694 0.13535 0.20059 -2.94031 1.49154 -0.61724 -2.73974 -0.58289 -2.69167 1.46901 -2.59728 1.57713 -0.54537 1.49319 -1.64944 -2.72819 0.41237 -0.65154 2.48902 0.55073 2.62258 -1.51523 2.67932 -1.53202 0.61336 -1.50006 0.57179 2.71717 1.00371 -1.10398 3.13911 3.10554 0.99785 -1.04225 -1.13478 3.04071 1.00061 -1.00306 -3.13734 1.09910 1.12806 -1.00622 -3.05296 -3.11342 1.03548 -1.01126 -0.93941 1.15440 -3.07521 1.15949 -3.02989 -0.97631 -3.05683 -0.96303 1.09055 0.93138 -1.16297 3.06783 3.04865 0.95430 -1.09809 -1.16242 3.02641 0.97403 3.13872 -0.00893 -0.00357 3.13196 -3.13699 0.02121 0.00529 -3.11970 -0.00139 -3.14014 -3.13687 0.00757 -0.00198 -3.13873 3.12338 -0.01337 -3.13895 0.00483 -0.00022 -3.13962 3.14063 -0.00315 -0.00581 3.13359 0.00005 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00005 0.00007 0.00000 0.00003 0.00000 0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 0.00002 0.00002 0.00001 0.00003 0.00000 0.00001 0.00002 0.00000 0.00001 0.00003 0.00000 0.00001 0.00001 0.00006 -0.00001 0.00004 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00001 -0.00012 0.00013 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 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 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 -0.00004 0.00000 0.00012 -0.00011 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00012 0.00021 0.00009 0.00034 0.00039 0.00053 0.00005 0.00010 0.00024 0.00041 0.00069 0.00077 0.00088 0.00116 0.00124 0.00042 -0.00018 -0.00011 -0.00070 -0.00141 -0.00162 -0.00085 -0.00106 0.00037 0.00037 0.00063 0.00038 0.00039 0.00065 0.00036 0.00037 0.00063 -0.00062 -0.00003 -0.00073 -0.00013 -0.00076 -0.00017 -0.00047 -0.00059 -0.00070 -0.00051 -0.00063 -0.00074 -0.00073 -0.00085 -0.00096 -0.00005 -0.00010 -0.00001 -0.00009 -0.00015 -0.00006 -0.00006 -0.00012 -0.00003 -0.00010 -0.00004 -0.00006 -0.00008 -0.00002 -0.00003 -0.00032 -0.00026 -0.00028 0.00004 -0.00002 -0.00003 0.00012 0.00007 0.00006 0.00011 0.00006 0.00004 -0.00005 -0.00003 -0.00002 -0.00016 -0.00013 -0.00013 -0.00004 -0.00001 -0.00001 0.00003 0.00032 0.00024 0.00053 -0.00009 -0.00038 -0.00030 -0.00058 -0.00001 0.00004 -0.00030 -0.00025 0.00013 0.00000 0.00040 0.00027 -0.00012 -0.00017 -0.00017 -0.00022 0.00006 0.00011 0.00019 0.00024 0.00014 0.00005 -0.00008 -0.00003 -0.00011 -0.00004 0.00008 0.00008 -0.00001 0.00007 0.00003 0.00003 0.00001 0.00003 0.00003 0.00000 0.00006 0.00008 0.00007 0.00000 0.00003 0.00000 0.00003 0.00004 -0.00001 0.00001 0.00006 -0.00003 0.00003 0.00001 0.00012 0.00000 0.00003 -0.00003 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00008 0.00014 -0.00016 -0.00004 -0.00044 0.00045 -0.00001 -0.00011 0.00009 -0.00004 -0.00004 0.00011 0.00011 0.00003 -0.00001 -0.00003 0.00009 -0.00016 0.00008 0.00004 -0.00013 0.00006 -0.00010 0.00005 0.00003 0.00002 0.00012 -0.00008 -0.00001 -0.00009 0.00002 0.00004 -0.00005 -0.00001 0.00004 -0.00003 -0.00006 -0.00001 -0.00003 0.00003 0.00003 0.00005 0.00009 -0.00011 0.00002 -0.00022 0.00026 -0.00004 -0.00004 -0.00001 0.00003 -0.00002 0.00006 -0.00002 0.00013 -0.00019 0.00006 0.00042 -0.00035 -0.00007 0.00002 -0.00001 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00206 -0.00218 -0.00206 -0.00190 -0.00203 -0.00190 -0.00006 -0.00021 -0.00022 -0.00006 -0.00021 -0.00022 0.00006 0.00013 0.00015 0.00018 0.00025 0.00027 0.00043 0.00068 0.00079 0.00074 0.00100 0.00111 0.00007 -0.00031 -0.00030 -0.00068 -0.00095 -0.00119 -0.00056 -0.00080 0.00004 0.00000 0.00020 0.00020 0.00016 0.00036 0.00012 0.00007 0.00027 -0.00024 0.00014 -0.00033 0.00005 -0.00035 0.00003 -0.00033 -0.00052 -0.00054 -0.00025 -0.00044 -0.00046 -0.00042 -0.00061 -0.00062 -0.00002 -0.00004 0.00001 0.00012 0.00010 0.00015 0.00016 0.00014 0.00018 -0.00022 -0.00020 -0.00024 -0.00023 -0.00021 -0.00025 -0.00039 -0.00037 -0.00041 0.00011 0.00005 0.00004 0.00016 0.00010 0.00009 0.00014 0.00008 0.00007 -0.00001 0.00004 0.00004 -0.00005 0.00000 0.00000 0.00004 0.00009 0.00009 0.00004 0.00035 0.00028 0.00060 -0.00007 -0.00022 -0.00031 -0.00046 -0.00006 0.00001 -0.00038 -0.00031 0.00012 0.00002 0.00026 0.00016 -0.00002 -0.00014 -0.00009 -0.00021 -0.00001 0.00011 0.00010 0.00021 3.45016 2.38767 2.83260 2.82399 2.81985 2.81222 2.65556 2.69169 2.92480 2.92518 2.10697 2.92062 2.07991 2.08890 2.91422 2.08132 2.11599 2.91334 2.12123 2.08782 2.91843 2.09289 2.09169 2.91912 2.09233 2.09255 2.08572 2.09025 2.09719 2.09057 2.69318 2.68969 2.66367 2.06205 2.66462 2.06591 2.66026 2.06713 2.65741 2.06670 1.99804 1.92578 1.91930 1.94615 2.12210 2.21332 1.93109 1.94869 1.94662 1.77879 1.96901 1.88291 1.80743 1.97489 1.91915 1.94536 1.92085 1.89507 1.92834 1.90570 1.93594 1.91479 1.91266 1.86532 1.94243 1.92714 1.90571 1.90464 1.91404 1.86841 1.94335 1.89708 1.90099 1.91197 1.93206 1.87685 1.93092 1.90596 1.89879 1.93492 1.91282 1.87935 1.80221 1.92405 1.92474 1.95858 1.94561 1.90684 1.91508 1.90941 1.93188 1.90849 1.93083 1.86741 2.20549 2.19452 1.88318 2.12509 2.08264 2.07546 2.09842 2.08430 2.10045 2.10882 2.10729 2.06696 2.08814 2.09304 2.10200 2.07870 2.10028 2.10419 2.08549 2.08088 2.11681 -2.76160 -0.79346 1.31462 1.34558 -2.96947 -0.86139 3.05600 0.94860 -1.10255 -1.04775 3.12804 1.07688 -3.00738 1.15777 -0.89197 1.05542 -1.06262 -3.11236 -0.30627 -2.40175 1.77438 2.89238 0.79690 -1.31016 3.07189 -0.06904 -0.13041 3.01184 -3.00788 0.13416 0.20003 -2.94111 1.49158 -0.61724 -2.73955 -0.58269 -2.69151 1.46937 -2.59716 1.57721 -0.54510 1.49295 -1.64930 -2.72851 0.41243 -0.65189 2.48905 0.55040 2.62206 -1.51576 2.67907 -1.53246 0.61291 -1.50048 0.57118 2.71655 1.00369 -1.10402 3.13912 3.10566 0.99795 -1.04210 -1.13463 3.04085 1.00080 -1.00328 -3.13755 1.09886 1.12783 -1.00644 -3.05321 -3.11381 1.03511 -1.01167 -0.93930 1.15445 -3.07517 1.15965 -3.02979 -0.97622 -3.05669 -0.96295 1.09062 0.93137 -1.16293 3.06787 3.04860 0.95430 -1.09809 -1.16238 3.02650 0.97412 3.13875 -0.00858 -0.00329 3.13256 -3.13706 0.02100 0.00497 -3.12016 -0.00145 -3.14013 -3.13725 0.00726 -0.00186 -3.13871 3.12364 -0.01321 -3.13897 0.00470 -0.00031 -3.13983 3.14063 -0.00304 -0.00571 3.13380 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000021 0.008543 0.002104 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.281361e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 13 5 7 8 11 13 14 6 13 20 11 21 22 9 23 24 10 25 26 12 27 28 12 29 30 31 32 33 34 15 16 17 35 18 36 19 37 19 38 1.8257 1.2635 1.499 1.4944 1.4923 1.4882 1.4052 1.4243 1.5477 1.5479 1.1149 1.5455 1.1006 1.1054 1.5421 1.1014 1.1197 1.5416 1.1225 1.1048 1.5444 1.1075 1.1069 1.5447 1.1072 1.1073 1.1037 1.1061 1.1098 1.1063 1.4251 1.4233 1.4095 1.0912 1.41 1.0932 1.4077 1.0939 1.4062 1.0936 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 7 11 11 13 3 3 3 6 6 13 5 5 5 11 11 21 3 3 3 9 9 23 3 3 3 10 10 25 7 7 7 12 12 27 8 8 8 12 12 29 4 4 4 6 6 31 9 9 9 10 10 33 2 2 4 4 4 15 14 14 17 14 14 18 15 15 19 16 16 19 1 1 17 3 3 3 4 4 4 5 5 5 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 19 19 19 7 8 8 13 14 14 6 13 20 13 20 20 11 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 12 27 28 27 28 28 12 29 30 29 30 30 6 31 32 31 32 32 10 33 34 33 34 34 4 5 5 15 16 16 17 35 35 18 36 36 19 37 37 19 38 38 17 18 18 114.4841 110.3307 109.9766 111.5083 121.6122 126.7882 110.6438 111.6583 111.5277 101.9197 112.8186 107.8763 103.5518 113.1511 109.9601 111.4627 110.0513 108.589 110.4814 109.1862 110.9287 109.706 109.5927 106.8723 111.2909 110.4155 109.1819 109.1326 109.6671 107.0569 111.3446 108.6925 108.9217 109.5488 110.6963 107.5375 110.6372 109.2044 108.7939 110.8614 109.595 107.6763 103.2535 110.2466 110.2781 112.2308 111.4602 109.2561 109.7287 109.4012 110.6869 109.3499 110.6251 106.9958 126.3581 125.7474 107.8945 121.7344 119.3467 118.919 120.2297 119.4226 120.3468 120.8236 120.7417 118.4281 119.6419 119.9224 120.4355 119.1008 120.3368 120.5618 119.4886 119.2273 121.284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 13 13 13 14 14 14 11 11 14 14 11 11 13 13 3 3 3 13 13 13 20 20 20 3 3 6 6 20 20 5 5 5 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 4 4 16 16 4 4 15 15 14 14 35 35 14 14 36 36 15 15 37 37 16 16 38 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 14 14 14 14 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 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 19 19 19 19 19 19 19 6 13 20 6 13 20 9 23 24 9 23 24 10 25 26 10 25 26 6 31 32 6 31 32 2 5 2 5 15 16 15 16 11 21 22 11 21 22 11 21 22 2 4 2 4 2 4 4 31 32 4 31 32 4 31 32 12 27 28 12 27 28 12 27 28 12 29 30 12 29 30 12 29 30 10 33 34 10 33 34 10 33 34 9 33 34 9 33 34 9 33 34 17 35 17 35 18 36 18 36 19 37 19 37 19 38 19 38 1 18 1 18 1 17 1 -158.1101 -45.3367 75.4401 77.2049 -170.0218 -49.245 175.0996 54.3633 -63.1588 -60.0282 179.2355 61.7134 -172.3138 66.3279 -51.1149 60.4605 -60.8979 -178.3407 -17.5722 -137.6494 101.6189 165.6789 45.6018 -75.1299 176.0023 -3.938 -7.4552 172.6045 -172.2848 7.7552 11.4928 -168.4671 85.4589 -35.365 -156.9758 -33.3974 -154.2214 84.1679 -148.813 90.3631 -31.2477 85.5532 -94.506 -156.3135 23.6272 -37.3304 142.6104 31.5546 150.2627 -86.8161 153.5138 -87.778 35.1432 -85.947 32.7611 155.6823 57.5086 -63.2533 179.8577 177.9343 57.1724 -59.7166 -65.0182 174.2199 57.3309 -57.4713 -179.7565 62.9739 64.6329 -57.6523 -174.9218 -178.3861 59.3287 -57.9408 -53.824 66.142 -176.1967 66.4342 -173.5998 -55.9386 -175.1435 -55.1775 62.4838 53.3643 -66.6331 175.7737 174.6749 54.6776 -62.9156 -66.6019 173.4008 55.8075 179.8352 -0.5118 -0.2046 179.4483 -179.736 1.2154 0.3029 -178.7457 -0.0797 -179.9166 -179.7294 0.4337 -0.1135 -179.8361 178.9566 -0.766 -179.8486 0.277 -0.0126 -179.887 179.9451 -0.1802 -0.3329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 259.62629999999984 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0.90958 0.90464 0.81721 0.00815 0.16193 0.15425 1.17434 0.81403 0.75089 0.51949 0.91922 0.88347 0.83168 0.08001 0.04708 0.19887 1.17434 0.81398 0.75180 0.61432 0.80312 0.92454 0.88186 -0.03332 0.07375 0.17680 0.52112 0.21631 0.51821 0.24157 0.51607 0.25042 0.51947 0.21976 0.51957 0.29417 0.52004 0.29789 0.52488 0.26911 0.51694 0.27457 0.51854 0.28179 0.51877 0.28468 0.51666 0.27443 0.52093 0.25119 0.51667 0.22912 0.51875 0.28595 0.52065 0.26215 0.51026 0.17857 0.52026 0.23536 0.51596 0.22924 0.51622 0.23180 -2.9569 -3.3978 -1.0314 4.6208 -125.2571 -111.9012 -123.1662 -1.1148 -0.1812 0.7660 -5.1489 8.2070 -3.0580 -1.1148 -0.1812 0.7660 -185.8234 -25.9086 14.2298 -22.3008 -21.5597 11.4815 -28.9422 -15.3796 4.2587 16.9360 -9382.2241 -1140.5665 -643.5939 -177.6103 88.5268 -93.5382 25.2119 73.6914 -4.6434 -1637.2772 -1590.4389 -300.0663 67.1666 29.4381 -42.0975 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.62629999999984 AuxInfo=1/0/N:12,9,10,17,18,15,16,6,7,8,11,19,14,5,13,1,3,4,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,19.1/rA:38ClO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s3;s7;s8;s4s6;s9s10;s2s4s5;s4;s14;s14;s15;s16;s1s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.994890 0.000000 8.963472 3.291256 0.000000 6.072978 2.382459 3.230705 0.000000 8.403061 2.505494 1.498988 2.389000 0.000000 8.316343 3.602602 2.505671 2.378631 1.547746 0.000000 8.965251 3.127233 1.494405 3.832585 2.517338 3.834045 0.000000 10.408933 4.566508 1.492258 4.548448 2.455230 3.118929 2.446182 0.000000 9.762465 4.582700 2.494823 5.033606 3.863347 4.954317 1.542124 2.915569 0.000000 11.147049 5.699817 2.504820 5.620581 3.828876 4.412109 2.934857 1.541634 2.526212 0.000000 6.948963 3.612805 3.136410 1.488185 2.430052 1.545509 4.209652 4.141842 5.223207 5.172735 0.000000 11.153722 5.650998 2.960960 6.022315 4.388941 5.336501 2.548892 2.537993 1.544352 1.544714 5.922707 0.000000 7.023120 1.263477 2.521043 1.405219 1.547900 2.404403 2.898731 3.833333 4.324817 5.025497 2.392232 5.270903 0.000000 4.648952 3.013001 4.492459 1.424336 3.778520 3.738169 4.835295 5.883042 5.919630 6.833675 2.542746 7.088797 2.529943 0.000000 4.115978 2.893066 5.255078 2.488968 4.525188 4.823044 5.255873 6.699947 6.388103 7.661253 3.852999 7.686152 3.025740 1.425105 0.000000 4.108920 4.415047 5.364978 2.457988 4.789041 4.383062 5.844721 6.677881 6.730885 7.492900 2.907029 7.860083 3.784663 1.423324 2.453266 0.000000 2.800904 4.233799 6.580937 3.770721 5.917502 6.119332 6.508625 8.043331 7.518535 8.924733 4.997310 8.888516 4.430934 2.457720 1.409537 2.823183 0.000000 2.796023 5.392925 6.672502 3.755265 6.124888 5.782210 6.996233 8.027985 7.815413 8.783793 4.314743 9.042543 4.983877 2.463895 2.835209 1.410043 2.452599 0.000000 1.825672 5.303114 7.180330 4.247352 6.582786 6.506662 7.268325 8.615590 8.152903 9.414515 5.168235 9.492850 5.226135 2.823282 2.435423 2.427854 1.407744 1.406246 0.000000 9.146598 2.712002 2.171780 3.249662 1.114944 2.230938 2.933296 2.650881 4.330161 4.143852 3.382566 4.661676 2.167630 4.584567 5.137425 5.697655 6.546185 6.997155 7.342106 0.000000 9.146426 4.562807 2.640336 3.323396 2.224053 1.100637 4.120150 2.783571 4.980773 3.916234 2.201092 5.087161 3.371806 4.640347 5.808905 5.100144 7.072775 6.506417 7.355757 2.813427 0.000000 8.539310 3.890434 3.427800 2.845564 2.187568 1.105387 4.679420 3.891790 5.911970 5.294639 2.186769 6.243765 2.844744 4.089188 5.069266 4.753612 6.339852 6.093172 6.760328 2.422318 1.791353 0.000000 7.974416 2.504903 2.127940 3.315848 2.725435 4.000027 1.101388 3.400769 2.176382 3.934947 4.022479 3.500553 2.475985 4.075053 4.330673 5.134595 5.519021 6.173797 6.322618 3.280431 4.500813 4.815850 0.000000 9.587495 3.168593 2.163885 4.437679 2.827492 4.310652 1.119701 2.729586 2.188589 3.352808 4.921746 2.837092 3.245977 5.465489 5.707994 6.614602 6.989948 7.750992 7.898698 2.807234 4.649923 4.972897 1.783998 0.000000 10.990348 4.630403 2.157626 5.088792 2.770767 3.672168 2.715684 1.122470 3.321777 2.184238 4.865461 2.814735 4.125805 6.439699 7.098508 7.385481 8.479103 8.723447 9.191242 2.500720 3.484228 4.220701 3.716006 2.516570 0.000000 10.584587 5.039123 2.128587 4.622989 2.620841 2.716030 3.404177 1.104825 3.923575 2.178012 3.899895 3.495726 4.122116 6.003724 6.972734 6.667284 8.312915 8.061333 8.776906 2.824104 2.070450 3.385022 4.235193 3.728003 1.791115 0.000000 9.288663 4.896271 2.755853 4.880557 4.127400 4.962765 2.167825 3.335527 1.107510 2.815315 4.957147 2.180877 4.475793 5.639719 6.230322 6.247208 7.264569 7.282972 7.727650 4.823103 4.933809 6.009400 2.478343 3.095132 4.017994 4.165854 0.000000 9.955485 4.902788 3.444310 5.688522 4.675258 5.890164 2.170326 3.911997 1.106860 3.496198 6.086266 2.195086 4.906994 6.423540 6.679180 7.291897 7.720363 8.259608 8.439254 5.049159 6.015042 6.806053 2.498088 2.489826 4.127086 4.963798 1.786196 0.000000 12.205666 6.616398 3.453305 6.564639 4.620972 5.088453 3.929295 2.173827 3.497435 1.107221 6.008445 2.197775 5.943043 7.830236 8.682781 8.474891 9.970447 9.792841 10.458736 4.765505 4.451699 5.859285 4.974451 4.157854 2.490220 2.500731 3.841594 4.355219 0.000000 10.804629 6.005587 2.768068 5.515280 4.096069 4.395171 3.356008 2.168576 2.817437 1.107321 4.903974 2.181650 5.190465 6.639695 7.592300 7.102745 8.780910 8.364654 9.112693 4.650202 3.796446 5.373272 4.177191 4.045940 3.094201 2.485426 2.654412 3.840612 1.787918 0.000000 6.739573 4.373896 4.207909 2.137664 3.374374 2.213009 5.307433 5.103791 6.318876 6.148135 1.103681 6.985842 3.236077 2.762831 4.103809 2.747984 5.073865 4.060778 5.042992 4.190742 2.758404 2.413101 5.083037 5.985167 5.804373 4.708528 6.009451 7.181516 6.918193 5.823065 0.000000 7.088094 4.191994 3.083746 2.139913 2.915652 2.205220 4.109753 4.055501 4.826323 4.785347 1.106127 5.524133 3.004783 2.959146 4.306245 3.037133 5.344237 4.391419 5.365910 3.985080 2.433235 3.084045 3.958091 5.004335 4.960971 3.865807 4.356566 5.722350 5.661203 4.311580 1.801903 0.000000 11.745120 5.770551 3.402299 6.507506 4.650604 5.756196 2.839837 2.830246 2.180653 2.180306 6.517528 1.109770 5.558783 7.618083 8.094971 8.525409 9.338670 9.717068 10.069545 4.664811 5.574298 6.541595 3.838093 2.673498 2.648255 3.830514 3.093701 2.497842 2.497006 3.093612 7.584782 6.273136 0.000000 11.770953 6.638399 3.951437 6.903975 5.420249 6.269027 3.511844 3.503142 2.194528 2.194062 6.750514 1.106278 6.254482 7.893250 8.505137 8.559747 9.638239 9.689705 10.170377 5.751480 5.933893 7.218647 4.345159 3.854380 3.835481 4.343794 2.503372 2.562208 2.567064 2.502564 7.794220 6.220228 1.781339 0.000000 4.976152 2.159099 5.032744 2.722880 4.261812 4.857471 4.861255 6.447277 6.098838 7.468049 4.200856 7.383723 2.715936 2.179339 1.091207 3.441390 2.175252 3.926395 3.427570 4.685626 5.888329 5.055827 3.940524 5.120182 6.686026 6.821322 6.126156 6.301724 8.465790 7.555011 4.608829 4.743090 7.654113 8.258368 0.000000 4.952593 4.956047 5.254813 2.697253 4.770104 4.079415 5.951004 6.427831 6.733398 7.176384 2.541894 7.716227 4.089070 2.193569 3.452272 1.093221 3.916095 2.156622 3.410476 5.744728 4.605127 4.508265 5.400949 6.801448 7.238123 6.279584 6.166651 7.419106 8.101954 6.673378 2.216867 2.468625 8.458096 8.370241 4.356604 0.000000 2.932596 4.652167 7.298608 4.657859 6.635482 6.988276 7.062192 8.765123 8.075372 9.648997 5.973635 9.488161 5.100225 3.448614 2.172926 3.917054 1.093880 3.442112 2.176797 7.156767 7.978411 7.165117 6.030997 7.428463 9.108857 9.110362 7.900939 8.150597 10.698167 9.579512 6.090685 6.352845 9.858770 10.239390 2.506524 5.009915 0.000000 2.927198 6.433061 7.440948 4.633868 6.958460 6.457981 7.840805 8.736711 8.555484 9.412944 4.940308 9.738003 5.933737 3.455102 3.928842 2.177627 3.442984 1.093650 2.176599 7.874422 7.071170 6.774550 7.062621 8.659844 9.505583 8.697611 7.925936 9.033856 10.399444 8.890830 4.549413 4.888559 10.482246 10.320154 5.020022 2.482954 4.344299 0.000000 0.8403793 0.1342641 0.1298057 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= 220 221 221 221 221 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 61181 LenC2= 10620 LenP2D= 34072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.28D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 219 219 219 219 219 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1226.27420624862 -1226.27473193507 -0.000525686454 -1226.52903117710 -0.254299242030 -1226.52109016183 0.007941015271 -1226.64694549971 -0.125855337876 -1226.65680237394 -0.009856874236 -1226.65782481366 -0.001022439717 -1226.65801335615 -0.000188542494 -1226.65802109550 -0.000007739346 -1226.65835133849 -0.000330242995 -1226.65835121072 0.000000127777 -1226.65835172911 -0.000000518392 -1226.65835202700 -0.000000297893 -1226.65835210985 -0.000000082850 -1226.65835211245 -0.000000002603 -1226.65835211269 -0.000000000231 -1226.65835211272 -0.000000000035 -1226.65835211266 0.000000000061 -1226.65835211 18 1.222826551826e+03 -5.951261447819e+03 1.964932439089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16334885e+00 -1.33679005e+00 -4.05773668e-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 17 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 0.044779034 0.013570421 -0.008676768 0.019896744 0.045747232 0.028559245 0.001172093 -0.000611318 -0.006093846 0.011931648 0.016052548 0.010949709 -0.000434981 -0.013208233 -0.004319286 0.001078997 -0.011058871 0.009996095 -0.005717932 0.019437312 -0.018584070 -0.007326161 0.002429211 -0.014771264 -0.007517849 -0.001464931 -0.001549920 -0.003456804 0.001576207 -0.001018594 0.001590239 -0.009914067 -0.009275081 -0.003426582 0.003215753 -0.003431936 0.000590250 -0.041772776 -0.019785862 -0.028556326 -0.005054851 0.006322248 0.008040065 0.016938320 0.007110966 0.004145344 -0.008618958 -0.007609407 0.001242445 0.004575993 0.002554777 0.004290810 -0.005613223 -0.004953584 -0.025806432 -0.008894355 0.004681448 -0.006227618 0.002744287 0.011552128 -0.006645182 0.000950277 -0.004304539 0.001556862 -0.002456687 0.004629055 0.008473982 -0.005463863 0.006825812 -0.005339420 0.000218435 0.012147476 -0.007962054 -0.000611941 0.012705541 0.006977786 -0.006665797 0.001522494 0.004837962 -0.000694713 -0.004475821 0.000567904 0.006515239 0.003598862 -0.005528999 -0.005556281 -0.000219809 0.004656138 -0.000888126 -0.004653872 0.006576549 -0.003327672 -0.003015303 -0.000942563 -0.002477461 -0.008411515 -0.005103366 0.000451477 0.006522792 -0.005111795 0.003234951 -0.004923075 -0.009842263 -0.001412902 0.002908859 -0.004256557 -0.004054085 -0.001196387 0.002656920 0.004067367 0.001375496 0.004141109 -0.001903916 -0.002693067 0.045747232 0.011044657 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1226.68083926641 -1226.68107344275 -0.000234176336 -1226.68107003646 0.000003406290 -1226.68107458875 -0.000004552288 -1226.68106520517 0.000009383578 -1226.68106554015 -0.000000334981 -1226.68106542313 0.000000117015 -1226.68106572245 -0.000000299315 -1226.68106576357 -0.000000041117 -1226.68106576413 -0.000000000567 -1226.68106576422 -0.000000000085 -1226.68106576422 -0.000000000003 -1226.68106576 12 1.221518418477e+03 -5.902001715713e+03 1.941058443577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.699632 -18.748426 -14.056083 -13.996949 -10.008294 -9.964477 -9.963551 -9.951305 -9.944708 -9.923814 -9.922264 -9.921453 -9.920341 -9.917338 -9.911876 -9.911350 -9.893930 -9.891389 -9.888792 -9.178651 -7.004369 -6.990684 -6.990396 -0.962084 -0.888713 -0.845207 -0.807793 -0.766598 -0.735123 -0.707877 -0.693637 -0.679727 -0.665681 -0.652453 -0.586648 -0.579148 -0.563664 -0.557379 -0.535374 -0.513253 -0.494530 -0.471503 -0.462339 -0.440337 -0.431750 -0.426557 -0.419004 -0.404869 -0.402865 -0.393530 -0.388888 -0.380017 -0.371483 -0.370594 -0.368552 -0.360182 -0.348165 -0.341755 -0.339765 -0.330533 -0.326729 -0.322682 -0.316465 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0.851453 0.865651 0.880799 0.899352 0.905908 0.927256 0.931683 0.951411 0.960562 0.966813 0.979164 0.994081 1.002545 1.018212 1.028903 1.034519 1.055375 1.061728 1.087436 1.105089 1.107617 1.125806 1.133468 1.146393 1.156347 1.167999 1.182170 1.195952 1.220460 1.239554 1.275149 1.285248 1.308579 1.373774 1.383774 1.395569 1.460222 1.476294 1.537089 1.625704 1.766183 5.878134 5.910545 5.913090 8.811628 22.279475 22.445533 22.513506 22.526466 22.544152 22.562137 22.588856 22.602706 22.617700 22.626984 22.658688 22.673301 22.679197 22.693559 22.765697 31.524697 31.557875 41.582155 217.713433 137.016901 29.116686 22.044848 22.049226 15.955751 15.956404 15.956832 15.957940 15.957272 15.954656 15.954453 15.958017 15.954696 15.956013 15.954261 15.957970 15.957706 15.958433 15.957592 21.398088 20.479129 20.497524 20.497506 2.403863 2.081498 1.701347 1.876388 2.080824 1.707861 1.583595 1.616649 1.451644 1.851239 1.735550 1.426772 1.708068 1.495444 1.497061 1.510160 1.355990 1.179757 1.205852 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H H H H H H H H H H H H H H -0.012818 -0.217634 -0.082672 -0.209498 -0.195475 -0.529793 -0.369673 -0.361480 -0.428019 -0.415310 -0.401474 -0.409429 0.124990 0.489652 -0.332993 -0.368963 -0.221059 -0.219101 -0.181198 0.262565 0.240222 0.233511 0.260771 0.186260 0.182073 0.206007 0.208498 0.199670 0.196551 0.208909 0.227878 0.254214 0.195298 0.217199 0.311172 0.244373 0.254802 0.251975 0.00000 -9.96448 -9.96355 -9.95131 -9.94471 -9.92381 -9.92226 -9.92145 -9.92034 -9.91734 -9.91188 -9.91135 -9.89393 -9.89139 -9.88879 -9.17865 -7.00437 -6.99068 -6.99040 -0.96208 -0.88871 -0.84521 -0.80779 -0.76660 -0.73512 -0.70788 -0.69364 -0.67973 -0.66568 -0.65245 -0.58665 -0.57915 -0.56366 -0.55738 -0.53537 -0.51325 -0.49453 -0.47150 -0.46234 -0.44034 -0.43175 -0.42656 -0.41900 -0.40487 -0.40287 -0.39353 -0.38889 -0.38002 -0.37148 -0.37059 -0.36855 -0.36018 -0.34817 -0.34175 -0.33976 -0.33053 -0.32673 -0.32268 -0.31646 -0.30254 -0.29725 -0.28228 -0.27454 -0.27184 -0.26603 -0.25250 -0.24013 -0.21065 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69963 -18.74843 -14.05608 -13.99695 -10.00829 -9.96448 -9.96355 -9.95131 -9.94471 -9.92381 -9.92226 -9.92145 -9.92034 -9.91734 -9.91188 -9.91135 -9.89393 -9.89139 -9.88879 -9.17865 -7.00437 -6.99068 -6.99040 -0.96208 -0.88871 -0.84521 -0.80779 -0.76660 -0.73512 -0.70788 -0.69364 -0.67973 -0.66568 -0.65245 -0.58665 -0.57915 -0.56366 -0.55738 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6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22403 0.97455 1.01043 1.08705 0.92834 1.78451 1.80090 1.80218 0.22881 0.22775 0.22761 0.69021 0.89663 0.91327 0.62235 0.94000 0.96256 1.13251 0.85916 0.97154 0.86936 1.29988 1.03637 1.04439 0.42593 0.28118 0.32233 1.15946 0.83078 0.83193 0.79305 0.93887 0.91289 1.13825 0.11323 0.05821 0.33058 1.15920 0.83098 0.82251 0.72764 0.98714 1.02443 1.06923 0.12824 0.20347 0.26424 1.17436 0.81399 0.72914 0.61943 0.86179 0.85266 0.88321 0.06211 0.01506 0.14605 1.17427 0.81413 0.72326 0.65240 0.88111 0.88819 0.90206 0.14616 0.12642 0.18729 1.17433 0.81420 0.73115 0.63827 0.94622 0.77638 0.90844 0.18913 0.04261 0.14543 1.17434 0.81417 0.73171 0.62793 0.80217 0.91388 0.90949 0.06392 0.16155 0.15625 1.17428 0.81423 0.72327 0.62519 0.86637 0.90594 0.88870 0.07804 0.17068 0.15153 1.17429 0.81423 0.72385 0.62536 0.90428 0.86978 0.88552 0.15144 0.09511 0.15336 1.17432 0.81423 0.73480 0.64151 0.89575 0.82194 0.91647 0.12676 0.11295 0.15511 1.17430 0.81428 0.72412 0.61398 0.87671 0.85951 0.91859 0.12574 0.08167 0.21257 1.17455 0.81389 0.78668 0.29960 0.87542 0.81734 0.78311 0.11416 0.10065 0.12741 1.17437 0.81412 0.76424 0.29988 0.81361 0.87738 0.88875 -0.06191 0.01780 -0.03603 1.17435 0.81407 0.75253 0.55749 0.90348 0.84066 0.87911 0.05586 0.15133 0.20052 1.17433 0.81409 0.74894 0.54671 0.90089 0.86745 0.86168 0.04294 0.22223 0.17449 1.17438 0.81406 0.75287 0.53831 0.89889 0.86278 0.85427 0.03267 0.18950 0.09926 1.17437 0.81407 0.75140 0.53551 0.90265 0.84302 0.87336 0.06951 0.09263 0.16396 1.17449 0.81400 0.74895 0.65116 0.75778 0.87875 0.90028 -0.00806 0.10708 0.08844 0.51186 0.24356 0.51331 0.25486 0.51262 0.25553 0.51830 0.23937 0.51056 0.30591 0.51013 0.31291 0.52007 0.27796 0.51220 0.28526 0.51348 0.28934 0.51375 0.29206 0.51222 0.28463 0.51526 0.24651 0.51202 0.23678 0.51301 0.29485 0.51555 0.26899 0.50410 0.18477 0.51747 0.23310 0.51134 0.23375 0.51188 0.23481 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 Cl 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 -0.065001 -0.242645 -0.107251 -0.217084 -0.157783 -0.495282 -0.366148 -0.355418 -0.398214 -0.397219 -0.393831 -0.401483 0.107186 0.447798 -0.329405 -0.353760 -0.216993 -0.220488 -0.112878 0.244581 0.231832 0.231848 0.242331 0.183526 0.176961 0.201966 0.202540 0.197179 0.194190 0.203150 0.238221 0.251202 0.192136 0.215462 0.311127 0.249424 0.254914 0.253308 0.00000 -1.37710147e+00 -1.33213840e+00 -5.83059636e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5002 -3.3860 -1.4820 5.0905 -127.8526 -114.2326 -122.9441 -1.9143 0.2834 0.8883 -6.1762 7.4438 -1.2677 -1.9143 0.2834 0.8883 -218.9062 -31.1384 -0.5630 -32.2868 -21.9380 13.5594 -21.7332 -17.9619 4.6186 21.2598 -9656.0518 -1123.8819 -783.8475 -298.8628 86.9282 -206.9092 45.8967 38.6961 31.1177 -1694.1717 -1610.9558 -313.7402 82.4826 29.0619 -76.4214 0 -1226.6810658 7.117E-9 2.02E-5 -4.5918169,5.5343064,-0.9424894,-1.4232614,0.2106917,0.6604302 C01[X(C15H19Cl1N2O1)] -1.3771015 -1.3321384 -0.5830596 @ 0.000049598 0.000012482 -0.000007122 -0.000036690 0.000022653 0.000023435 0.000030888 -0.000015417 0.000000802 -0.000039739 -0.000022800 0.000020036 -0.000050645 0.000024737 0.000026151 0.000006388 0.000015175 -0.000003202 -0.000005412 0.000011164 0.000011223 0.000051877 0.000012650 -0.000025171 0.000005306 0.000007540 -0.000001508 -0.000021560 -0.000006927 -0.000022390 -0.000007839 0.000071884 -0.000059177 -0.000016414 0.000001730 -0.000016525 0.000032318 -0.000056237 -0.000008548 0.000023479 0.000003778 -0.000045339 0.000008938 0.000022735 0.000015925 -0.000038271 -0.000012589 0.000013141 0.000018920 0.000017992 0.000014795 0.000019425 0.000005871 -0.000005038 -0.000032568 -0.000021801 0.000006842 0.000004327 -0.000008478 0.000002115 -0.000021490 -0.000007686 -0.000005463 -0.000020180 -0.000033040 0.000005559 0.000005151 0.000000367 -0.000002795 -0.000017810 -0.000007363 0.000005461 -0.000014201 0.000005475 0.000014769 -0.000002188 -0.000014078 0.000005776 0.000000105 0.000001767 -0.000002386 0.000009894 0.000015267 0.000007468 0.000003348 0.000002438 0.000001199 0.000008011 0.000000015 -0.000006250 0.000013017 -0.000021585 0.000013527 0.000023992 -0.000011189 -0.000006986 -0.000006694 0.000007610 0.000010493 -0.000005079 0.000013662 -0.000002877 0.000019504 -0.000012520 0.000004192 -0.000007605 -0.000018272 0.000008593 0.000004219 -0.000006615 0.000008576 0.000005681 -0.000000397 0.000000699 259.62629999999984 AuxInfo=1/0/N:12,9,10,17,18,15,16,6,7,8,11,19,14,5,13,1,3,4,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,19.1/rA:38ClO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s3;s7;s8;s4s6;s9s10;s2s4s5;s4;s14;s14;s15;s16;s1s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000110773 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H19ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.62629999999984 0 1 AuxInfo=1/0/N:12,9,10,17,18,15,16,6,7,8,11,19,14,5,13,1,3,4,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,19.1/rA:38ClO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s3;s7;s8;s4s6;s9s10;s2s4s5;s4;s14;s14;s15;s16;s1s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28706.inp" -scrdir="/scratch/" chk=000110773-Freq.chk nprocshared=8 mem=21GB #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 000110773 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 35 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 34.9688527 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000381 0.000082 0.079669 0.027741 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.258246e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1512.7437925326 236 544 236 74 74 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 38 38 38 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 0 259.62629999999984 AuxInfo=1/0/N:12,9,10,17,18,15,16,6,7,8,11,19,14,5,13,1,3,4,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,19.1/rA:38ClO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s3;s7;s8;s4s6;s9s10;s2s4s5;s4;s14;s14;s15;s16;s1s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.994890 0.000000 8.963472 3.291256 0.000000 6.072978 2.382459 3.230706 0.000000 8.403061 2.505494 1.498988 2.389000 0.000000 8.316343 3.602602 2.505671 2.378632 1.547746 0.000000 8.965251 3.127233 1.494405 3.832585 2.517337 3.834045 0.000000 10.408933 4.566508 1.492258 4.548448 2.455230 3.118929 2.446182 0.000000 9.762466 4.582700 2.494823 5.033606 3.863347 4.954317 1.542125 2.915569 0.000000 11.147048 5.699816 2.504819 5.620581 3.828876 4.412109 2.934857 1.541634 2.526211 0.000000 6.948963 3.612806 3.136410 1.488185 2.430052 1.545509 4.209652 4.141842 5.223207 5.172735 0.000000 11.153723 5.650998 2.960960 6.022315 4.388941 5.336502 2.548892 2.537993 1.544352 1.544714 5.922707 0.000000 7.023120 1.263477 2.521043 1.405220 1.547900 2.404403 2.898731 3.833333 4.324818 5.025497 2.392233 5.270903 0.000000 4.648952 3.013001 4.492459 1.424336 3.778521 3.738169 4.835295 5.883042 5.919630 6.833675 2.542746 7.088798 2.529943 0.000000 4.115979 2.893066 5.255078 2.488967 4.525187 4.823043 5.255873 6.699946 6.388103 7.661252 3.852999 7.686152 3.025739 1.425104 0.000000 4.108920 4.415047 5.364978 2.457988 4.789041 4.383062 5.844721 6.677881 6.730886 7.492900 2.907029 7.860084 3.784663 1.423323 2.453266 0.000000 2.800904 4.233799 6.580937 3.770720 5.917502 6.119332 6.508625 8.043330 7.518535 8.924733 4.997309 8.888516 4.430934 2.457719 1.409537 2.823182 0.000000 2.796023 5.392925 6.672502 3.755265 6.124888 5.782210 6.996233 8.027985 7.815413 8.783793 4.314743 9.042544 4.983878 2.463895 2.835209 1.410043 2.452599 0.000000 1.825672 5.303115 7.180330 4.247352 6.582786 6.506662 7.268325 8.615589 8.152903 9.414514 5.168235 9.492851 5.226135 2.823281 2.435423 2.427853 1.407744 1.406246 0.000000 9.146598 2.712002 2.171780 3.249662 1.114943 2.230937 2.933296 2.650880 4.330161 4.143852 3.382566 4.661676 2.167629 4.584567 5.137424 5.697654 6.546184 6.997155 7.342105 0.000000 9.146426 4.562807 2.640337 3.323396 2.224053 1.100636 4.120150 2.783572 4.980773 3.916234 2.201092 5.087161 3.371806 4.640346 5.808904 5.100144 7.072774 6.506417 7.355756 2.813426 0.000000 8.539310 3.890435 3.427800 2.845564 2.187568 1.105387 4.679420 3.891790 5.911971 5.294640 2.186769 6.243766 2.844745 4.089188 5.069266 4.753612 6.339851 6.093172 6.760328 2.422317 1.791353 0.000000 7.974415 2.504902 2.127940 3.315848 2.725435 4.000027 1.101389 3.400769 2.176383 3.934948 4.022479 3.500554 2.475984 4.075053 4.330672 5.134595 5.519020 6.173797 6.322618 3.280431 4.500813 4.815851 0.000000 9.587495 3.168592 2.163884 4.437678 2.827491 4.310651 1.119701 2.729586 2.188590 3.352808 4.921745 2.837093 3.245976 5.465489 5.707993 6.614601 6.989947 7.750991 7.898697 2.807234 4.649923 4.972897 1.783997 0.000000 10.990348 4.630402 2.157626 5.088792 2.770767 3.672168 2.715684 1.122470 3.321777 2.184239 4.865461 2.814736 4.125805 6.439699 7.098507 7.385480 8.479103 8.723447 9.191241 2.500720 3.484228 4.220700 3.716006 2.516570 0.000000 10.584587 5.039123 2.128587 4.622989 2.620841 2.716030 3.404176 1.104824 3.923575 2.178012 3.899896 3.495726 4.122116 6.003724 6.972733 6.667284 8.312914 8.061333 8.776906 2.824104 2.070451 3.385022 4.235193 3.728002 1.791114 0.000000 9.288663 4.896271 2.755852 4.880557 4.127400 4.962765 2.167824 3.335527 1.107510 2.815314 4.957147 2.180878 4.475792 5.639719 6.230322 6.247208 7.264568 7.282972 7.727649 4.823103 4.933810 6.009400 2.478343 3.095131 4.017994 4.165854 0.000000 9.955485 4.902788 3.444309 5.688522 4.675257 5.890164 2.170326 3.911998 1.106861 3.496197 6.086266 2.195087 4.906994 6.423541 6.679179 7.291897 7.720363 8.259608 8.439254 5.049159 6.015042 6.806053 2.498088 2.489826 4.127086 4.963798 1.786196 0.000000 12.205667 6.616399 3.453305 6.564639 4.620972 5.088453 3.929295 2.173828 3.497434 1.107222 6.008445 2.197775 5.943044 7.830236 8.682781 8.474891 9.970447 9.792842 10.458736 4.765505 4.451700 5.859285 4.974452 4.157854 2.490221 2.500731 3.841595 4.355219 0.000000 10.804629 6.005586 2.768068 5.515280 4.096069 4.395171 3.356007 2.168576 2.817436 1.107320 4.903973 2.181650 5.190465 6.639695 7.592299 7.102745 8.780910 8.364654 9.112693 4.650201 3.796446 5.373272 4.177191 4.045939 3.094201 2.485426 2.654412 3.840612 1.787918 0.000000 6.739573 4.373896 4.207910 2.137663 3.374375 2.213010 5.307433 5.103791 6.318876 6.148135 1.103681 6.985842 3.236078 2.762831 4.103808 2.747983 5.073864 4.060778 5.042991 4.190742 2.758404 2.413102 5.083037 5.985166 5.804373 4.708529 6.009451 7.181516 6.918194 5.823065 0.000000 7.088094 4.191994 3.083747 2.139912 2.915652 2.205220 4.109753 4.055501 4.826324 4.785347 1.106126 5.524134 3.004783 2.959146 4.306244 3.037132 5.344236 4.391419 5.365910 3.985079 2.433235 3.084044 3.958092 5.004334 4.960971 3.865807 4.356566 5.722350 5.661204 4.311580 1.801902 0.000000 11.745121 5.770551 3.402299 6.507507 4.650604 5.756196 2.839837 2.830246 2.180653 2.180306 6.517529 1.109770 5.558783 7.618084 8.094971 8.525409 9.338670 9.717069 10.069545 4.664811 5.574299 6.541595 3.838094 2.673498 2.648256 3.830514 3.093702 2.497843 2.497007 3.093612 7.584783 6.273137 0.000000 11.770953 6.638399 3.951437 6.903975 5.420249 6.269028 3.511844 3.503142 2.194528 2.194062 6.750514 1.106278 6.254483 7.893250 8.505137 8.559748 9.638239 9.689705 10.170377 5.751480 5.933893 7.218647 4.345160 3.854381 3.835482 4.343794 2.503372 2.562209 2.567063 2.502564 7.794220 6.220229 1.781339 0.000000 4.976152 2.159099 5.032744 2.722880 4.261812 4.857471 4.861255 6.447277 6.098838 7.468049 4.200857 7.383723 2.715936 2.179340 1.091208 3.441390 2.175252 3.926396 3.427570 4.685626 5.888329 5.055828 3.940523 5.120182 6.686026 6.821322 6.126155 6.301724 8.465791 7.555010 4.608829 4.743090 7.654114 8.258368 0.000000 4.952593 4.956047 5.254814 2.697253 4.770105 4.079416 5.951004 6.427831 6.733398 7.176384 2.541894 7.716228 4.089070 2.193570 3.452272 1.093221 3.916095 2.156622 3.410476 5.744728 4.605127 4.508265 5.400949 6.801448 7.238123 6.279584 6.166652 7.419107 8.101954 6.673378 2.216867 2.468625 8.458097 8.370242 4.356605 0.000000 2.932596 4.652167 7.298608 4.657860 6.635483 6.988277 7.062192 8.765123 8.075373 9.648997 5.973635 9.488162 5.100225 3.448615 2.172928 3.917054 1.093881 3.442112 2.176797 7.156767 7.978412 7.165117 6.030996 7.428463 9.108857 9.110363 7.900939 8.150597 10.698168 9.579512 6.090685 6.352845 9.858770 10.239391 2.506525 5.009915 0.000000 2.927198 6.433061 7.440948 4.633868 6.958460 6.457981 7.840804 8.736711 8.555484 9.412944 4.940308 9.738003 5.933737 3.455102 3.928842 2.177627 3.442984 1.093649 2.176599 7.874421 7.071170 6.774550 7.062620 8.659843 9.505583 8.697611 7.925936 9.033856 10.399444 8.890829 4.549412 4.888558 10.482246 10.320154 5.020023 2.482954 4.344300 0.000000 C15H19ClN2O 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 0 259.62629999999984 AuxInfo=1/0/N:12,9,10,17,18,15,16,6,7,8,11,19,14,5,13,1,3,4,2/E:(2,3)(4,5)(6,7)(9,10)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,19.1/rA:38ClO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s3;s7;s8;s4s6;s9s10;s2s4s5;s4;s14;s14;s15;s16;s1s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8403793 0.1342641 0.1298057 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= 12246 NPrTT= 61181 LenC2= 10620 LenP2D= 34072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.28D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 218 219 219 219 220 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1226.32284597977 -1226.26337477216 0.059471207611 -1226.53743224051 -0.274057468345 -1226.53214710270 0.005285137810 -1226.65625433298 -0.124107230285 -1226.67960782991 -0.023353496925 -1226.68071489792 -0.001107068010 -1226.68110896517 -0.000394067255 -1226.68112807897 -0.000019113796 -1226.68112933860 -0.000001259632 -1226.68111854057 0.000010798035 -1226.68111910848 -0.000000567917 -1226.68111888846 0.000000220024 -1226.68111921592 -0.000000327463 -1226.68111922601 -0.000000010089 -1226.68111922751 -0.000000001495 -1226.68111922760 -0.000000000090 -1226.68111922763 -0.000000000030 -1226.68111923 18 1.221518024001e+03 -5.902001079336e+03 1.941058143575e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907879. IVT= 189410 IEndB= 189410 NGot= 2818572288 MDV= 2427320318 LenX= 2427320318 LenY= 2427264181 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 2818571668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729707. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 4.20D+02 1.43D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 7.30D+01 1.75D+00. 114 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 5.80D-01 1.34D-01. 114 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 7.83D-04 3.49D-03. 74 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.60D-07 4.19D-05. 8 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.76D-11 4.30D-07. 1 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 2.63D-15 7.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 539 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.927 17.637 148.262 14.997 -17.642 149.436 412.887 38.950 255.484 50.303 -65.855 306.552 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2401.500S Wed Aug 9 20:20:50 2017 -100.69964 -18.74843 -14.05609 -13.99697 -10.00829 -9.96448 -9.96357 -9.95131 -9.94470 -9.92382 -9.92228 -9.92145 -9.92035 -9.91734 -9.91189 -9.91136 -9.89394 -9.89138 -9.88879 -9.17866 -7.00437 -6.99069 -6.99040 -0.96208 -0.88872 -0.84521 -0.80780 -0.76660 -0.73512 -0.70788 -0.69364 -0.67973 -0.66568 -0.65245 -0.58665 -0.57915 -0.56367 -0.55738 -0.53537 -0.51326 -0.49453 -0.47150 -0.46234 -0.44034 -0.43175 -0.42656 -0.41901 -0.40487 -0.40287 -0.39353 -0.38889 -0.38002 -0.37148 -0.37059 -0.36855 -0.36018 -0.34817 -0.34175 -0.33977 -0.33053 -0.32673 -0.32269 -0.31646 -0.30254 -0.29726 -0.28228 -0.27454 -0.27184 -0.26604 -0.25250 -0.24013 -0.21065 -0.19772 -0.17312 -0.06397 -0.05076 -0.01656 -0.01165 0.06402 0.07104 0.08021 0.08985 0.09406 0.09972 0.10358 0.10446 0.11257 0.11964 0.12198 0.12928 0.13326 0.13904 0.14157 0.14858 0.15308 0.15757 0.16093 0.16951 0.18122 0.18218 0.19092 0.19468 0.19899 0.19934 0.20203 0.20516 0.20778 0.21890 0.22225 0.22784 0.24097 0.24811 0.25200 0.26430 0.27341 0.27906 0.28447 0.29251 0.29383 0.29831 0.30969 0.31511 0.31681 0.32087 0.33118 0.34326 0.34919 0.35235 0.35573 0.35760 0.36418 0.36743 0.37606 0.38215 0.38365 0.39626 0.40011 0.40284 0.41550 0.41730 0.42865 0.43420 0.43985 0.45258 0.46412 0.46925 0.47895 0.48209 0.48400 0.48921 0.49414 0.51229 0.52259 0.54628 0.54922 0.56990 0.58935 0.60308 0.61069 0.62785 0.63932 0.65759 0.68562 0.69019 0.71065 0.72762 0.73461 0.78266 0.78865 0.80049 0.82267 0.84762 0.85147 0.86561 0.88081 0.89933 0.90590 0.92725 0.93168 0.95142 0.96057 0.96679 0.97916 0.99409 1.00254 1.01821 1.02889 1.03452 1.05534 1.06169 1.08743 1.10506 1.10761 1.12579 1.13344 1.14638 1.15634 1.16800 1.18216 1.19595 1.22046 1.23954 1.27516 1.28523 1.30858 1.37377 1.38377 1.39557 1.46023 1.47630 1.53707 1.62570 1.76618 5.87814 5.91053 5.91309 8.81162 22.27946 22.44554 22.51351 22.52646 22.54415 22.56213 22.58885 22.60271 22.61769 22.62698 22.65869 22.67330 22.67919 22.69355 22.76569 31.52469 31.55786 41.58216 217.71343 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 Cl 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 -0.064982 -0.242634 -0.107289 -0.217027 -0.157595 -0.495070 -0.366068 -0.355440 -0.398507 -0.397434 -0.394259 -0.401146 0.107302 0.447436 -0.329230 -0.353740 -0.216888 -0.220435 -0.112918 0.244562 0.231815 0.231807 0.242324 0.183544 0.176924 0.201961 0.202598 0.197206 0.194211 0.203223 0.238271 0.251333 0.192069 0.215423 0.311057 0.249426 0.254908 0.253264 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 Cl O N N C C C C C C C C C C C C C C C -0.064982 -0.242634 -0.107289 -0.217027 0.086966 -0.031448 0.059799 0.023445 0.001297 0.000000 0.095345 0.006346 0.107302 0.447436 -0.018173 -0.104314 0.038020 0.032829 -0.112918 0.00000 1.44211566e+00 1.14073695e+00 -7.93067769e-01 2.71926624e+02 1.76374020e+01 1.48261960e+02 1.49972998e+01 -1.76415140e+01 1.49435620e+02 0.0016 0.0018 0.0024 1.9028 4.9613 9.4010 24.8667 43.0685 45.6386 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.8046 42.8505 45.4808 71.6487 106.2484 123.6867 153.1864 175.1937 207.2302 235.4746 249.3856 264.0721 280.9526 307.8149 347.0451 351.2823 388.6788 399.4609 413.2957 425.0174 444.3224 466.7969 502.9644 524.9605 579.8065 625.9288 659.9666 673.5798 684.9969 704.5804 728.4102 786.3709 806.0471 810.6387 842.5047 844.2181 854.2229 877.9789 905.6714 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