Gaussian 09 GINC-KIMIK2151 CBGUSER 000157031 EM64L-G09RevD.01 31-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 224.17329999999987 0 1 AuxInfo=1/0/N:18,12,15,16,11,13,17,7,8,9,5,4,6,10,14,2,3,1/CRV:1.3,3.3,4.3,6.3,7.3,14.3,15.3,18.1/rA:38O1NNCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s4s5;s2s5;s3s4;s3s5;s6;s2;s10;s1s3;s11;s13;s14s16;s15;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s15;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32645.inp" -scrdir="/scratch/" chk=000157031.chk nprocshared=12 mem=21GB #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 000157031 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 14 6 8 12 9 10 14 6 7 9 19 7 8 10 20 11 21 22 23 24 25 26 27 13 15 28 29 30 31 32 16 33 17 18 34 17 35 36 37 38 1.2309 1.4795 1.4752 1.4644 1.4681 1.3984 1.4073 1.5598 1.525 1.5374 1.0966 1.5242 1.5426 1.5171 1.098 1.5367 1.1015 1.0969 1.0973 1.0981 1.0989 1.0939 1.0993 1.3442 1.4934 1.0962 1.0958 1.0939 1.0957 1.0965 1.4356 1.0848 1.4898 1.3377 1.087 1.3354 1.0842 1.0836 1.0845 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 9 9 10 6 6 6 7 7 9 7 7 7 8 8 10 2 2 2 4 4 11 4 4 4 5 5 22 2 2 2 5 5 24 3 3 3 4 4 26 3 3 5 6 6 6 15 15 28 2 2 2 30 30 31 10 10 16 1 1 3 11 11 18 13 13 17 14 14 16 15 15 37 2 2 2 3 3 3 4 4 4 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 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 8 12 12 10 14 14 7 9 19 9 19 19 8 10 20 10 20 20 4 11 21 11 21 21 5 22 23 22 23 23 5 24 25 24 25 25 4 26 27 26 27 27 5 13 13 15 28 29 28 29 29 30 31 32 31 32 32 16 33 33 3 17 17 18 34 34 17 35 35 16 36 36 37 38 38 111.249 112.9562 109.4896 120.996 116.9543 121.8287 109.9514 114.8388 109.0667 107.8548 106.8566 107.9629 109.206 111.2774 108.0889 110.2731 108.349 109.5722 111.8135 112.3674 107.7538 110.3803 106.7874 107.4458 106.8317 110.5805 110.9162 110.6266 110.9626 106.9689 112.4612 109.4412 110.2099 108.7891 109.0204 106.7453 116.9032 108.6184 105.126 112.1589 108.1063 105.0395 119.292 120.1766 120.5174 110.8659 110.4731 111.562 105.8718 111.8577 105.9445 111.4758 112.137 110.6322 108.9914 105.3054 108.0141 120.7738 121.6498 117.5581 125.0415 118.5716 116.3836 123.7298 117.6651 118.6018 120.9738 118.1975 120.825 119.8444 118.3602 121.7901 120.4 121.6076 117.9924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 8 8 8 12 12 12 6 6 6 12 12 12 6 6 6 8 8 8 10 10 10 14 14 14 9 9 14 14 9 9 10 10 7 7 7 9 9 9 19 19 19 6 6 6 9 9 9 19 19 19 6 6 6 7 7 7 19 19 19 8 8 8 10 10 10 20 20 20 7 7 7 10 10 10 20 20 20 7 7 8 8 20 20 2 2 2 4 4 4 21 21 21 3 3 5 5 6 6 28 28 29 29 10 10 33 33 1 1 3 3 11 11 34 34 13 13 35 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 4 11 21 4 11 21 5 24 25 5 24 25 30 31 32 30 31 32 4 26 27 4 26 27 5 13 5 13 1 17 1 17 2 11 21 2 11 21 2 11 21 5 22 23 5 22 23 5 22 23 3 26 27 3 26 27 3 26 27 4 22 23 4 22 23 4 22 23 2 24 25 2 24 25 2 24 25 3 13 3 13 3 13 15 28 29 15 28 29 15 28 29 16 33 16 33 18 34 18 34 18 34 17 35 17 35 16 36 16 36 37 38 37 38 14 36 14 36 53.1904 177.9637 -63.8617 176.7959 -58.4308 59.7438 -54.6761 -175.7085 67.1932 179.7653 58.7329 -58.3654 67.8939 -54.6254 -175.2835 -167.5353 69.9454 -50.7127 -13.4976 -141.6132 106.3806 171.8081 43.6925 -68.3137 7.6004 -173.7526 -177.9667 0.6802 -4.1803 175.1544 -178.8272 0.5075 -57.5401 176.5892 60.0932 64.2942 -61.5766 -178.0726 -174.4035 59.7257 -56.7703 60.6582 -59.7879 -178.2936 -65.2462 174.3078 55.8021 178.8952 58.4491 -60.0566 -80.429 45.9557 161.2923 42.5367 168.9214 -75.742 157.668 -75.9474 39.3892 -61.3251 59.0915 177.6562 60.6411 -178.9424 -60.3777 -179.0015 -58.5849 59.9798 59.6056 -178.9891 -62.9367 -62.9639 58.4414 174.4937 177.1182 -61.4765 54.5758 -31.7545 149.6033 89.5906 -89.0516 -151.2328 30.1249 178.2799 61.2326 -56.337 -56.162 -173.2093 69.2211 59.9236 -57.1238 -174.6933 -1.0149 -179.4216 177.6153 -0.7914 118.9077 -61.7623 -121.2555 58.0745 -6.3091 173.0209 0.0818 -179.2172 178.5519 -0.7471 177.9698 -1.2073 -1.4099 179.4129 179.7129 -0.3332 0.3888 -179.6574 1.1412 -179.7107 -179.5782 -0.4301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 11026 NPrTT= 55716 LenC2= 10314 LenP2D= 34224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.85D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00364 0.00678 0.00825 0.00890 0.00946 0.01173 0.01319 0.01362 0.01577 0.01652 0.01712 0.01893 0.01948 0.02174 0.02293 0.02461 0.02911 0.02922 0.03048 0.03631 0.04132 0.04246 0.04317 0.04444 0.04643 0.04823 0.04982 0.05083 0.05228 0.05347 0.05514 0.05634 0.05947 0.06452 0.07018 0.07120 0.07353 0.07395 0.07523 0.08485 0.09131 0.09301 0.09936 0.10178 0.10476 0.12911 0.13448 0.14448 0.15380 0.15971 0.15999 0.16000 0.16001 0.16005 0.16029 0.16100 0.16149 0.17405 0.17980 0.20417 0.21327 0.22038 0.22756 0.23090 0.23238 0.23961 0.24995 0.26378 0.26910 0.27758 0.27945 0.29154 0.30152 0.30284 0.31423 0.32372 0.33287 0.33633 0.33733 0.33847 0.33917 0.33934 0.33979 0.34011 0.34047 0.34077 0.34115 0.34278 0.34297 0.34452 0.34622 0.35057 0.35290 0.35413 0.35450 0.35472 0.35498 0.35619 0.36113 0.37784 0.38191 0.39671 0.43303 0.53292 0.56382 0.59726 0.80039 RFO step: Lambda=-1.54873307D-07. 1 2 0.00080537 0.00000034 0.00000043 0.00000037 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 D117 D118 2.41181 2.81570 2.79791 2.79226 2.82295 2.61799 2.74421 2.94974 2.91434 2.91329 2.08948 2.91524 2.93848 2.87376 2.08855 2.93839 2.13211 2.09174 2.09059 2.08897 2.12311 2.08257 2.09105 2.63644 2.86326 2.09423 2.08877 2.08231 2.11598 2.08685 2.69945 2.06604 2.73978 2.56395 2.08389 2.62575 2.07141 2.06607 2.07105 2.07331 1.94849 2.01296 1.94037 2.15454 1.97851 2.14989 1.91698 1.99462 1.85983 1.91328 1.91748 1.85934 1.89666 1.93779 1.93620 1.93195 1.87780 1.88274 1.91296 1.95457 1.91692 1.95810 1.85238 1.86532 1.85917 1.92867 1.93778 1.91981 1.93968 1.87937 1.94971 1.88944 1.95176 1.91323 1.88080 1.87748 2.00958 1.86480 1.86184 1.95659 1.92317 1.83746 2.07340 2.09140 2.11816 1.96831 1.89542 1.92013 1.88136 1.93042 1.86452 1.93596 1.97888 1.89842 1.89110 1.87258 1.88332 2.09189 2.07630 2.11499 2.07847 2.19704 2.00767 2.18935 2.01907 2.07452 2.10289 2.08707 2.09323 2.12244 2.02544 2.13527 2.12229 2.12319 2.03771 0.98789 -3.11041 -1.04075 -3.05857 -0.87369 1.19597 -0.99809 -3.10631 1.11159 3.01018 0.90197 -1.16332 1.13047 -1.00191 -3.09714 -2.91196 1.23884 -0.85639 -0.10939 -2.29450 2.03013 3.05524 0.87013 -1.08842 0.05245 -3.11171 -3.11442 0.00460 -0.00879 3.13024 -3.12741 0.01162 -1.05013 3.05020 1.01895 1.10830 -1.07455 -3.10580 -3.12627 0.97407 -1.05719 1.08650 -0.99840 -3.08258 -1.11875 3.07953 0.99535 3.12685 1.04194 -1.04224 -1.50953 0.62708 2.66732 0.65089 2.78750 -1.45544 2.72476 -1.42182 0.61843 -1.06219 1.02847 3.10812 1.06661 -3.12592 -1.04627 -3.12320 -1.03255 1.04710 1.03769 3.13199 -1.11281 -1.09466 0.99964 3.03802 3.13533 -1.05356 0.98482 -0.54392 2.62060 1.56418 -1.55449 -2.66883 0.49569 -3.12043 1.07873 -0.95625 -0.96066 -3.04468 1.20352 1.06279 -1.02124 -3.05622 -0.01564 3.12788 3.10280 -0.03687 2.20211 -0.96333 -1.98892 1.12881 0.04362 -3.12183 0.00979 -3.13525 -3.13377 0.00437 3.12139 -0.01192 -0.01743 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0.00042 0.00055 0.00065 0.00028 0.00041 0.00050 -0.00036 -0.00030 -0.00042 -0.00033 -0.00027 -0.00039 -0.00032 -0.00030 -0.00037 -0.00045 -0.00044 -0.00050 0.00132 0.00149 0.00149 0.00101 0.00118 0.00118 -0.00079 -0.00035 -0.00045 -0.00001 0.00016 0.00034 -0.00016 0.00003 -0.00018 -0.00034 -0.00044 -0.00025 -0.00041 -0.00051 -0.00021 -0.00037 -0.00047 -0.00006 -0.00011 -0.00005 0.00028 0.00023 0.00029 0.00013 0.00008 0.00013 -0.00090 -0.00103 -0.00100 -0.00106 -0.00118 -0.00115 -0.00100 -0.00112 -0.00109 0.00019 0.00017 0.00008 0.00016 0.00014 0.00005 0.00019 0.00016 0.00007 -0.00004 -0.00001 0.00005 0.00012 0.00015 0.00021 -0.00004 -0.00002 0.00004 0.00008 -0.00036 0.00002 -0.00043 0.00012 -0.00033 -0.00034 -0.00023 -0.00021 -0.00037 -0.00026 -0.00025 -0.00033 -0.00022 -0.00020 -0.00004 -0.00025 0.00041 0.00020 -0.00026 -0.00018 -0.00030 -0.00022 -0.00035 -0.00028 0.00008 0.00007 0.00030 0.00028 0.00021 0.00012 0.00001 -0.00008 0.00025 0.00018 0.00017 0.00010 -0.00006 0.00003 -0.00005 0.00004 0.00037 0.00017 0.00023 0.00015 0.00019 -0.00011 -0.00019 -0.00002 -0.00008 -0.00001 0.00000 0.00001 -0.00002 -0.00012 0.00000 0.00011 -0.00008 -0.00004 -0.00005 -0.00005 -0.00009 -0.00003 -0.00008 0.00009 -0.00003 -0.00007 -0.00003 -0.00007 -0.00007 -0.00005 -0.00013 0.00000 -0.00014 -0.00006 -0.00003 0.00004 -0.00004 -0.00004 -0.00003 -0.00002 -0.00025 0.00008 -0.00017 0.00009 0.00002 -0.00009 0.00002 -0.00034 0.00011 0.00020 0.00001 0.00001 0.00002 -0.00015 0.00005 0.00009 -0.00006 0.00005 -0.00024 0.00008 -0.00011 0.00015 0.00004 0.00008 0.00007 -0.00010 0.00008 -0.00002 -0.00008 0.00004 -0.00007 0.00003 -0.00012 0.00001 0.00003 0.00012 -0.00005 -0.00013 -0.00007 -0.00005 0.00022 0.00008 0.00002 0.00000 -0.00001 0.00005 -0.00006 -0.00006 -0.00003 0.00002 0.00008 -0.00017 -0.00006 -0.00010 0.00009 0.00017 0.00009 0.00003 -0.00022 0.00019 -0.00005 -0.00015 0.00020 -0.00004 0.00000 0.00004 -0.00002 0.00007 -0.00005 -0.00011 0.00007 0.00004 0.00006 -0.00002 -0.00005 0.00060 0.00067 0.00075 0.00019 0.00026 0.00034 -0.00048 -0.00048 -0.00058 -0.00022 -0.00022 -0.00032 -0.00034 -0.00028 -0.00029 -0.00079 -0.00073 -0.00074 0.00140 0.00160 0.00160 0.00097 0.00117 0.00117 -0.00076 -0.00042 -0.00028 0.00006 0.00032 0.00039 -0.00012 -0.00004 -0.00041 -0.00044 -0.00064 -0.00038 -0.00042 -0.00062 -0.00050 -0.00053 -0.00073 0.00000 0.00003 0.00000 0.00028 0.00031 0.00028 0.00015 0.00018 0.00015 -0.00105 -0.00130 -0.00109 -0.00112 -0.00137 -0.00116 -0.00100 -0.00125 -0.00104 0.00023 0.00015 0.00013 0.00026 0.00018 0.00016 0.00026 0.00018 0.00016 0.00002 0.00003 0.00020 0.00015 0.00016 0.00033 0.00007 0.00008 0.00024 -0.00005 -0.00040 -0.00007 -0.00042 -0.00006 -0.00040 -0.00027 -0.00022 -0.00025 -0.00041 -0.00036 -0.00039 -0.00023 -0.00018 -0.00021 -0.00007 -0.00032 0.00028 0.00003 -0.00071 -0.00057 -0.00077 -0.00064 -0.00068 -0.00055 0.00007 0.00003 0.00033 0.00028 0.00012 -0.00001 0.00005 -0.00008 0.00026 0.00021 0.00012 0.00007 -0.00006 0.00008 -0.00002 0.00012 2.41219 2.81587 2.79814 2.79242 2.82314 2.61788 2.74401 2.94972 2.91426 2.91327 2.08948 2.91525 2.93846 2.87364 2.08856 2.93850 2.13204 2.09170 2.09054 2.08892 2.12302 2.08254 2.09097 2.63652 2.86323 2.09416 2.08874 2.08224 2.11591 2.08680 2.69932 2.06604 2.73964 2.56389 2.08386 2.62579 2.07137 2.06603 2.07102 2.07330 1.94823 2.01304 1.94020 2.15463 1.97852 2.14980 1.91700 1.99427 1.85994 1.91348 1.91749 1.85935 1.89668 1.93764 1.93626 1.93204 1.87774 1.88279 1.91272 1.95465 1.91681 1.95826 1.85242 1.86540 1.85924 1.92857 1.93786 1.91979 1.93961 1.87941 1.94964 1.88948 1.95164 1.91324 1.88082 1.87760 2.00953 1.86467 1.86177 1.95654 1.92340 1.83754 2.07342 2.09139 2.11815 1.96836 1.89536 1.92007 1.88132 1.93044 1.86460 1.93578 1.97881 1.89832 1.89119 1.87275 1.88341 2.09192 2.07608 2.11518 2.07842 2.19689 2.00787 2.18930 2.01908 2.07457 2.10287 2.08714 2.09317 2.12233 2.02551 2.13532 2.12235 2.12318 2.03766 0.98849 -3.10973 -1.04000 -3.05838 -0.87342 1.19631 -0.99857 -3.10678 1.11102 3.00996 0.90175 -1.16364 1.13013 -1.00219 -3.09743 -2.91275 1.23811 -0.85713 -0.10799 -2.29290 2.03173 3.05621 0.87130 -1.08725 0.05169 -3.11213 -3.11471 0.00466 -0.00847 3.13063 -3.12752 0.01158 -1.05054 3.04976 1.01831 1.10792 -1.07497 -3.10642 -3.12676 0.97354 -1.05791 1.08650 -0.99837 -3.08259 -1.11847 3.07984 0.99562 3.12700 1.04213 -1.04209 -1.51058 0.62578 2.66623 0.64977 2.78614 -1.45660 2.72376 -1.42306 0.61738 -1.06195 1.02862 3.10825 1.06687 -3.12575 -1.04611 -3.12294 -1.03237 1.04726 1.03771 3.13202 -1.11261 -1.09451 0.99980 3.03835 3.13539 -1.05349 0.98507 -0.54397 2.62020 1.56411 -1.55491 -2.66889 0.49528 -3.12069 1.07851 -0.95650 -0.96106 -3.04504 1.20313 1.06256 -1.02142 -3.05643 -0.01571 3.12756 3.10308 -0.03684 2.20140 -0.96391 -1.98970 1.12818 0.04293 -3.12238 0.00986 -3.13522 -3.13344 0.00466 3.12152 -0.01193 -0.01738 3.13236 3.11477 -0.02613 -0.00241 3.13987 0.00736 3.14029 -3.13073 0.00220 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000223 0.000021 0.004192 0.000805 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.845190e-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 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 14 6 8 12 9 10 14 6 7 9 19 7 8 10 20 11 21 22 23 24 25 26 27 13 15 28 29 30 31 32 16 33 17 18 34 17 35 36 37 38 1.2763 1.49 1.4806 1.4776 1.4938 1.3854 1.4522 1.5609 1.5422 1.5416 1.1057 1.5427 1.555 1.5207 1.1052 1.5549 1.1283 1.1069 1.1063 1.1054 1.1235 1.102 1.1065 1.3951 1.5152 1.1082 1.1053 1.1019 1.1197 1.1043 1.4285 1.0933 1.4498 1.3568 1.1027 1.3895 1.0961 1.0933 1.096 1.0972 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 9 9 10 6 6 6 7 7 9 7 7 7 8 8 10 2 2 2 4 4 11 4 4 4 5 5 22 2 2 2 5 5 24 3 3 3 4 4 26 3 3 5 6 6 6 15 15 28 2 2 2 30 30 31 10 10 16 1 1 3 11 11 18 13 13 17 14 14 16 15 15 37 2 2 2 3 3 3 4 4 4 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 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 8 12 12 10 14 14 7 9 19 9 19 19 8 10 20 10 20 20 4 11 21 11 21 21 5 22 23 22 23 23 5 24 25 24 25 25 4 26 27 26 27 27 5 13 13 15 28 29 28 29 29 30 31 32 31 32 32 16 33 33 3 17 17 18 34 34 17 35 35 16 36 36 37 38 38 111.64 115.3342 111.1752 123.4463 113.36 123.1798 109.8349 114.283 106.5604 109.6228 109.8636 106.5323 108.6708 111.0273 110.9362 110.6926 107.5898 107.8731 109.6046 111.9888 109.8312 112.1911 106.1336 106.8751 106.5224 110.5045 111.0266 109.9969 111.1357 107.6801 111.7103 108.257 111.8279 109.6198 107.7616 107.5716 115.1404 106.845 106.6755 112.1044 110.1898 105.2787 118.7972 119.8282 121.3616 112.7757 108.5993 110.0155 107.7938 110.605 106.829 110.9221 113.3812 108.7714 108.3522 107.2908 107.9062 119.8568 118.9634 121.1798 119.0875 125.8811 115.0311 125.4404 115.6845 118.8615 120.4865 119.5802 119.933 121.6068 116.0493 122.3422 121.5982 121.6499 116.7519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D116 D117 8 8 8 12 12 12 6 6 6 12 12 12 6 6 6 8 8 8 10 10 10 14 14 14 9 9 14 14 9 9 10 10 7 7 7 9 9 9 19 19 19 6 6 6 9 9 9 19 19 19 6 6 6 7 7 7 19 19 19 8 8 8 10 10 10 20 20 20 7 7 7 10 10 10 20 20 20 7 7 8 8 20 20 2 2 2 4 4 4 21 21 21 3 3 5 5 6 6 28 28 29 29 10 10 33 33 1 1 3 3 11 11 34 34 13 13 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 4 11 21 4 11 21 5 24 25 5 24 25 30 31 32 30 31 32 4 26 27 4 26 27 5 13 5 13 1 17 1 17 2 11 21 2 11 21 2 11 21 5 22 23 5 22 23 5 22 23 3 26 27 3 26 27 3 26 27 4 22 23 4 22 23 4 22 23 2 24 25 2 24 25 2 24 25 3 13 3 13 3 13 15 28 29 15 28 29 15 28 29 16 33 16 33 18 34 18 34 18 34 17 35 17 35 16 36 16 36 37 38 37 38 14 36 14 56.6021 -178.2131 -59.6309 -175.2432 -50.0585 68.5237 -57.1866 -177.9782 63.6895 172.4705 51.6789 -66.6534 64.7712 -57.4051 -177.4531 -166.8432 70.9805 -49.0675 -6.2678 -131.4654 116.3179 175.0526 49.855 -62.3617 3.005 -178.2879 -178.4433 0.2638 -0.5035 179.3494 -179.1872 0.6658 -60.1682 174.7638 58.3815 63.501 -61.567 -177.9493 -179.122 55.81 -60.5723 62.2521 -57.2043 -176.6191 -64.0997 176.4439 57.0292 179.1554 59.699 -59.7158 -86.4898 35.9291 152.8263 37.2933 159.7122 -83.3906 156.1171 -81.4641 35.4331 -60.8589 58.9268 178.0819 61.112 -179.1023 -59.9471 -178.9463 -59.1606 59.9946 59.4552 179.4496 -63.7595 -62.7192 57.2751 174.066 179.6409 -60.3647 56.4262 -31.1642 150.1494 89.6209 -89.0655 -152.9129 28.4007 -178.7874 61.8068 -54.7891 -55.0416 -174.4475 68.9566 60.8933 -58.5125 -175.1084 -0.896 179.2145 177.7771 -2.1124 126.1718 -55.195 -113.9569 64.6762 2.4991 -178.8677 0.561 -179.6365 -179.552 0.2505 178.8427 -0.6829 -0.9986 179.4757 178.4487 -1.5094 -0.1448 179.8971 0.4253 179.9209 -179.3765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.17329999999987 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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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13242 0.85927 0.96690 0.84397 1.27956 1.05285 1.08032 0.42795 0.22478 0.38839 1.15936 0.83085 0.82683 0.77805 1.03087 1.02962 0.96310 0.17001 0.19794 0.08902 1.15919 0.83093 0.82772 0.71580 0.99895 0.99237 1.09908 0.17277 0.03770 0.35313 1.17426 0.81400 0.71725 0.61330 0.88728 0.87222 0.88312 0.05088 0.01884 0.08307 1.17423 0.81401 0.72054 0.61257 0.88550 0.88944 0.88403 0.08855 0.10873 0.07341 1.17437 0.81402 0.72960 0.58179 0.85787 0.87696 0.85717 0.05978 0.07447 0.00478 1.17422 0.81414 0.71813 0.65899 0.89698 0.90088 0.89294 0.18379 0.18526 0.15410 1.17431 0.81408 0.73171 0.63647 0.89600 0.86488 0.88288 0.14439 0.14718 0.14225 1.17423 0.81416 0.73017 0.65183 0.79510 0.92017 0.95206 0.07648 0.13542 0.18633 1.17436 0.81393 0.76516 0.28947 0.94677 0.81856 0.81305 -0.10239 -0.16378 0.10676 1.17420 0.81411 0.72516 0.66838 0.90202 0.90674 0.89735 0.17272 0.18554 0.13810 1.17423 0.81426 0.73548 0.69043 0.91949 0.91029 0.87659 0.19761 0.19692 0.14902 1.17421 0.81411 0.73891 0.54256 0.91148 0.92765 0.84621 0.05657 0.22402 0.24438 1.17442 0.81405 0.78697 0.24441 0.89145 0.85789 0.78802 0.12429 0.08040 0.16886 1.17445 0.81404 0.76060 0.43851 0.84645 0.93984 0.80515 0.12298 0.00669 0.15263 1.17439 0.81406 0.75971 0.47247 0.92494 0.93122 0.77303 0.15090 -0.05370 0.19467 1.17435 0.81404 0.75217 0.54823 0.88722 0.93706 0.81028 0.15278 0.05557 0.22981 1.17442 0.81423 0.75525 0.58200 0.86869 0.93406 0.82752 0.26164 0.10708 0.27172 0.51838 0.22733 0.51862 0.24276 0.52277 0.28109 0.51824 0.24708 0.51810 0.24082 0.51958 0.24316 0.52057 0.28691 0.51515 0.21751 0.51662 0.24004 0.51728 0.26161 0.51533 0.23537 0.51824 0.23768 0.51796 0.28890 0.51584 0.25446 0.51972 0.23958 0.52166 0.24863 0.52176 0.24807 0.51509 0.23293 0.51841 0.25992 0.51763 0.25143 -2.3421 5.2525 -1.7867 6.0222 -101.4947 -114.0946 -105.9467 6.0643 1.0889 3.3339 5.6840 -6.9160 1.2320 6.0643 1.0889 3.3339 53.9313 40.5941 -3.1488 -9.7277 15.7478 1.6413 2.0546 0.7365 -9.3175 -4.5628 -3264.1076 -1772.7238 -704.2565 -30.2206 127.8987 82.7375 18.6882 -8.9259 -4.4662 -857.7205 -697.0123 -388.4031 15.2091 -1.3520 -14.9673 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:18,12,15,16,11,13,17,7,8,9,5,4,6,10,14,2,3,1/CRV:1.3,3.3,4.3,6.3,7.3,14.3,15.3,18.1/rA:38O1NNCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s4s5;s2s5;s3s4;s3s5;s6;s2;s10;s1s3;s11;s13;s14s16;s15;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s15;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.993642 0.000000 2.353658 3.200262 0.000000 4.213660 2.493463 2.562226 0.000000 4.853509 2.512648 2.502323 2.472134 0.000000 4.995646 1.490004 3.399989 1.560933 2.936695 0.000000 4.944895 2.954099 2.841135 1.542203 1.542678 2.539396 0.000000 5.519573 1.480593 3.325766 2.894936 1.554977 2.457511 2.516682 0.000000 2.677244 3.073604 1.493839 1.541645 2.943308 2.606228 2.520305 3.586637 0.000000 3.631524 3.015273 1.385380 2.925488 1.520730 3.575944 2.525078 2.530163 2.536158 0.000000 5.102524 2.524460 4.174354 2.586072 4.388777 1.554931 3.933744 3.846371 3.140340 4.721199 0.000000 6.060343 1.477602 4.515857 3.855011 3.825958 2.507502 4.355252 2.440484 4.414073 4.306761 2.950277 0.000000 4.147885 4.036893 2.405921 4.320181 2.543107 4.860051 3.782895 3.361232 3.802612 1.395142 5.968038 5.101047 0.000000 1.276277 4.356532 1.452172 3.854289 3.869760 4.624835 4.261830 4.611578 2.461839 2.496013 5.082839 5.489247 2.874063 0.000000 5.666774 3.873848 4.998860 3.030742 5.292753 2.556888 4.423542 5.014238 3.660446 5.687404 1.515172 4.390674 7.024570 5.865788 0.000000 3.671314 4.979873 2.795692 5.192844 3.851370 5.778876 4.922636 4.592808 4.286521 2.443627 6.644971 5.954574 1.428489 2.478758 7.686290 0.000000 2.428976 5.102828 2.447947 5.008813 4.348098 5.680594 5.105405 5.085440 3.778073 2.828026 6.274767 6.113533 2.446476 1.449828 7.198172 1.389488 0.000000 5.519615 4.930985 5.403256 3.794668 6.188659 3.685173 5.264921 6.099341 3.991872 6.337761 2.553564 5.499560 7.647807 6.004639 1.356783 8.115369 7.414306 0.000000 4.706266 3.422547 3.431981 1.105705 3.449377 2.154754 2.181692 3.890284 2.137608 3.936929 2.747629 4.647694 5.326707 4.582018 2.589400 6.142800 5.842713 3.211954 0.000000 5.681016 3.440617 3.352827 3.456840 1.105216 3.932412 2.195414 2.162907 3.947634 2.136771 5.433422 4.596148 2.647368 4.601821 6.297558 4.056974 4.824141 7.221604 4.329061 0.000000 6.056288 2.152611 4.336048 2.165238 3.305177 1.128265 2.716576 2.719194 3.533533 4.301798 2.170099 2.854349 5.563519 5.647367 2.783161 6.629181 6.660099 4.070532 2.442042 4.109523 0.000000 6.016595 3.295414 3.920408 2.190783 2.184716 2.762474 1.106903 2.742610 3.489954 3.483510 4.189788 4.503779 4.649271 5.354469 4.555990 5.890565 6.171112 5.545598 2.526717 2.532016 2.464554 0.000000 4.902456 3.980218 3.000938 2.196953 2.198752 3.513463 1.106295 3.496281 2.753011 2.792661 4.766458 5.417093 3.915869 4.263906 5.054832 4.938223 5.073559 5.698110 2.534400 2.554260 3.718723 1.786875 0.000000 5.819169 2.107043 3.718161 3.883853 2.189587 3.401984 3.481391 1.105435 4.307445 2.752337 4.629140 2.603717 3.128768 4.800351 5.925639 4.297775 4.981921 6.978052 4.926976 2.493504 3.729614 3.760742 4.350934 0.000000 6.531356 2.165966 4.306394 3.340758 2.178551 2.777986 2.759996 1.123499 4.368521 3.482262 4.204509 2.786070 4.287485 5.657922 5.222003 5.601746 6.157981 6.429363 4.149496 2.447140 2.559094 2.515619 3.762132 1.798367 0.000000 2.449929 3.184757 2.097665 2.206764 3.775011 2.732254 3.472322 4.074415 1.102049 3.271567 2.710738 4.281703 4.422051 2.604594 3.288605 4.702167 3.986123 3.439928 2.646161 4.837692 3.781794 4.345192 3.827106 4.708079 4.900410 0.000000 2.631479 4.147166 2.098719 2.186001 3.654507 3.509103 2.966843 4.544329 1.106535 3.190071 3.924214 5.500519 4.351672 2.699687 4.078881 4.692032 4.043776 4.133633 2.327592 4.524342 4.304418 3.916249 2.793713 5.288902 5.250599 1.755455 0.000000 6.009537 2.779113 5.045529 3.528998 5.000890 2.178346 4.708614 4.137704 4.167258 5.439778 1.108221 2.619890 6.599952 5.940206 2.133111 7.311950 7.028781 3.202380 3.729890 5.985588 2.466497 4.808998 5.642119 4.799864 4.354994 3.708857 5.010762 0.000000 4.318523 2.745656 3.794256 2.907605 4.585928 2.194561 4.324889 4.142876 2.884203 4.555828 1.105327 3.177814 5.704299 4.432188 2.167088 6.160857 5.627036 2.692236 3.209795 5.679658 3.096758 4.815703 5.063770 4.769257 4.743306 2.125241 3.680912 1.777410 0.000000 5.947147 2.135500 4.798866 4.205324 4.622480 2.825732 5.015312 3.394312 4.558827 4.875839 2.659177 1.101912 5.691177 5.578665 4.110811 6.348151 6.293760 5.076183 4.888565 5.498629 3.329680 5.254340 6.032856 3.563454 3.830374 4.156979 5.620862 2.150434 2.669215 0.000000 7.030485 2.179510 5.375835 4.273291 4.299076 2.816009 4.656551 2.841367 5.128308 5.074342 3.273757 1.119726 5.914258 6.465804 4.519275 6.895147 7.125774 5.757263 4.920005 4.951533 2.710248 4.534479 5.760020 3.113711 2.729352 5.073185 6.166690 2.721351 3.799320 1.801378 0.000000 6.335992 2.110209 4.769270 4.603065 4.020936 3.438569 4.885534 2.591179 4.992903 4.360971 3.981489 1.104314 4.864017 5.627092 5.454156 5.668836 5.994214 6.512844 5.510074 4.633131 3.811640 5.090132 5.906531 2.264809 3.021309 4.903990 6.096681 3.679154 4.044833 1.776815 1.798238 0.000000 5.240542 4.423615 3.389653 4.933710 2.737772 5.358783 4.130497 3.433539 4.681788 2.149185 6.602659 5.364088 1.093302 3.967255 7.696651 2.202958 3.440299 8.439950 5.947795 2.424298 5.900248 4.808461 4.295560 3.010868 4.177783 5.356921 5.254714 7.139526 6.460029 6.099402 6.055844 4.996138 0.000000 6.570718 4.256136 5.653267 3.352573 5.518308 2.854994 4.503517 5.212435 4.323296 6.167428 2.227138 4.727636 7.533022 6.669166 1.102749 8.339855 7.973922 2.121630 2.753766 6.421363 2.627704 4.371000 5.141540 6.195274 5.185834 4.168314 4.694603 2.577053 3.128657 4.608485 4.606572 5.821921 8.098878 0.000000 4.577071 5.890798 3.891706 6.259426 4.728603 6.794044 5.893956 5.401916 5.382608 3.431797 7.673390 6.748997 2.188156 3.470262 8.757813 1.096144 2.156897 9.194370 7.220205 4.757935 7.613718 6.812469 5.881709 4.943957 6.365892 5.775273 5.762447 8.287129 7.174681 7.161797 7.681366 6.324240 2.535687 9.408041 0.000000 2.678514 6.062697 3.428519 5.962986 5.440476 6.623435 6.152870 6.136132 4.624357 3.920805 7.066753 6.986919 3.453686 2.165534 7.950000 2.179779 1.093318 8.029868 6.734135 5.904150 7.643144 7.231400 6.071570 5.985139 7.222569 4.681867 4.773552 7.811516 6.312186 7.059176 8.037739 6.834401 4.368252 8.792914 2.521485 0.000000 6.321374 5.907580 6.279457 4.548383 7.002433 4.572012 5.922369 6.996775 4.817207 7.215817 3.548636 6.490070 8.550370 6.872843 2.144805 9.030644 8.307191 1.095951 3.765923 7.989051 4.790378 6.107533 6.245163 7.928800 7.237223 4.371131 4.774176 4.117806 3.784765 6.097598 6.650461 7.529798 9.334215 2.463518 10.117966 8.903459 0.000000 4.852065 5.057931 5.146883 4.061750 6.344339 4.023949 5.589477 6.295671 3.844586 6.233906 2.827223 5.623738 7.455592 5.498899 2.146349 7.738092 6.897565 1.097151 3.671574 7.418535 4.651336 6.053720 5.980633 7.070696 6.795957 3.063912 3.966138 3.514532 2.509489 5.082523 6.066996 6.544880 8.334901 3.111939 8.792462 7.398126 1.867442 0.000000 0.6314817 0.3433058 0.2740416 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= 218 218 218 218 218 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 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= 11026 NPrTT= 55716 LenC2= 10287 LenP2D= 34055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.52D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 218 218 218 218 218 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -766.872614364264 -766.987123423719 -0.114509059455 -767.057747444164 -0.070624020445 -766.370306396632 0.687441047533 -767.195542018549 -0.825235621917 -767.241762991098 -0.046220972549 -767.248586879462 -0.006823888364 -767.248929628212 -0.000342748750 -767.249023733477 -0.000094105265 -767.249026055271 -0.000002321794 -767.248705693634 0.000320361637 -767.248706747677 -0.000001054043 -767.248706110516 0.000000637162 -767.248707443168 -0.000001332652 -767.248707478627 -0.000000035459 -767.248707481838 -0.000000003211 -767.248707482412 -0.000000000574 -767.248707482419 -0.000000000007 -767.248707482451 -0.000000000032 -767.248707482 19 7.643568682080e+02 -4.573475274554e+03 1.647670682435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301064811. IVT= 167786 IEndB= 167786 NGot= 2818572288 MDV= 2522904298 LenX= 2522904298 LenY= 2522855457 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.21440039e-01 2.06651113e+00 -7.02939910e-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 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 -0.033899012 -0.057509055 0.003488856 0.010421325 -0.004239663 0.000793784 -0.002912159 0.020916372 -0.003544781 0.007647439 0.005588180 0.003807085 -0.001583963 -0.000211799 -0.000744764 0.006979306 -0.008781633 -0.000048408 -0.001117006 0.001431195 -0.002001084 0.006169794 -0.003736375 0.001994185 -0.008811188 -0.011901545 -0.005412493 -0.029596846 -0.005331666 -0.010101321 -0.005147584 0.005488769 0.003725351 0.005014070 -0.005309669 0.009320873 0.039635127 0.009633216 0.011546331 0.053640847 0.033025684 0.010862867 0.001526122 0.001785598 0.003277450 0.010911153 0.040604062 -0.007383202 -0.027698830 -0.026310259 -0.001297941 -0.004298333 -0.012821167 -0.004709324 -0.005578625 -0.006069821 0.003530271 0.006172134 0.003502763 0.002060504 -0.011534731 0.007595487 -0.009180573 -0.003890206 0.005232408 -0.001856586 0.002747389 -0.003175116 -0.004651243 0.002306450 0.000894299 0.005040253 -0.007621008 0.010615501 -0.008718529 -0.000561785 -0.002234755 0.005293173 -0.002237529 -0.005654349 -0.005395007 -0.001431798 0.006925011 0.006271503 0.004652234 -0.003538794 0.000247872 -0.003832632 -0.004303123 0.002269058 -0.011725094 0.009009591 -0.003844963 0.005466379 0.003323610 -0.000218609 -0.002389743 0.006349607 -0.003482619 -0.005484321 0.007264052 -0.004065517 0.008309738 0.002918156 0.001539900 -0.000787853 -0.008532599 0.002231439 -0.004351607 -0.006487487 -0.003821903 0.004892350 -0.005954689 0.003178112 0.057509055 0.012556766 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -767.268629952852 -767.268650268992 -0.000020316140 -767.268647206148 0.000003062843 -767.268650609276 -0.000003403128 -767.268650698070 -0.000000088794 -767.268650704933 -0.000000006863 -767.268650705413 -0.000000000480 -767.268650705448 -0.000000000035 -767.268650705480 -0.000000000031 -767.268650705 9 7.633458317138e+02 -4.544099795294e+03 1.633632247583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301064811. IVT= 167786 IEndB= 167786 NGot= 2818572288 MDV= 2522904298 LenX= 2522904298 LenY= 2522855457 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.708642 -14.049307 -13.997867 -9.979407 -9.956142 -9.938342 -9.931258 -9.929065 -9.924236 -9.917294 -9.914232 -9.913350 -9.911684 -9.907117 -9.903544 -9.899663 -9.896218 -9.895335 -0.928907 -0.871072 -0.849278 -0.754566 -0.745594 -0.732182 -0.701497 -0.665568 -0.647496 -0.633870 -0.612738 -0.576331 -0.568975 -0.556314 -0.535411 -0.502649 -0.478075 -0.461278 -0.456154 -0.440256 -0.428211 -0.422624 -0.419435 -0.403727 -0.399905 -0.392401 -0.390744 -0.370575 -0.370066 -0.360284 -0.357922 -0.349373 -0.348941 -0.340676 -0.330710 -0.320860 -0.317324 -0.311107 -0.303896 -0.289356 -0.286413 -0.278726 -0.273244 -0.247898 -0.228313 -0.186052 -0.177546 -0.169824 -0.058872 -0.028800 -0.015542 0.063324 0.077166 0.083221 0.084265 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2.675571 2.717316 2.710374 2.747986 2.763925 2.709379 2.846326 2.765824 2.814537 2.738851 2.869592 3.003245 3.038485 2.985917 2.803059 2.928855 3.150681 4.149390 3.993591 5.228590 57.406347 57.396694 57.410106 57.407572 57.405201 57.396838 57.400392 57.411796 57.401312 57.394661 57.393773 57.395925 57.390300 57.376693 57.388091 80.071703 80.070843 105.842833 7.633458317138D+02 PT3976.300S 2017-08-31T06:30:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 -0.256417 -0.075642 -0.187634 -0.114216 -0.251007 -0.030818 -0.579425 -0.434153 -0.435950 0.538116 -0.584330 -0.664315 -0.480100 0.069240 -0.061341 -0.141699 -0.361493 -0.596613 0.254296 0.238618 0.196145 0.234675 0.241084 0.237265 0.192529 0.267337 0.243340 0.221114 0.249301 0.244082 0.193137 0.229704 0.240700 0.229712 0.230171 0.251978 0.221665 0.230943 0.00000 -9.93834 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.70864 -14.04931 -13.99787 -9.97941 -9.95614 -9.93834 -9.93126 -9.92906 -9.92424 -9.91729 -9.91423 -9.91335 -9.91168 -9.90712 -9.90354 -9.89966 -9.89622 -9.89534 -0.92891 -0.87107 -0.84928 -0.75457 -0.74559 -0.73218 -0.70150 -0.66557 -0.64750 -0.63387 -0.61274 -0.57633 -0.56898 -0.55631 -0.53541 -0.50265 -0.47807 -0.46128 -0.45615 -0.44026 -0.42821 -0.42262 -0.41944 -0.40373 -0.39990 -0.39240 -0.39074 -0.37058 -0.37007 -0.36028 -0.35792 -0.34937 -0.34894 -0.34068 -0.33071 -0.32086 -0.31732 -0.31111 -0.30390 -0.28936 -0.28641 -0.27873 -0.27324 -0.24790 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0.51542 0.25668 0.51064 0.24782 0.51306 0.26861 0.51188 0.26235 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 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 -0.293626 -0.096139 -0.216134 -0.103112 -0.245646 -0.036188 -0.554584 -0.413813 -0.410676 0.491083 -0.565062 -0.646061 -0.444674 0.125958 -0.043648 -0.148910 -0.345529 -0.590083 0.246373 0.234691 0.181465 0.223288 0.240615 0.227962 0.188130 0.263997 0.251719 0.222034 0.235389 0.244355 0.190376 0.223089 0.234521 0.215300 0.227904 0.241538 0.218334 0.225762 0.00000 -8.75213814e-01 2.11415336e+00 -5.74225752e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2246 5.3736 -1.4595 5.9962 -101.8462 -114.2671 -105.9023 6.9662 1.5196 2.4597 5.4923 -6.9286 1.4363 6.9662 1.5196 2.4597 58.4491 36.3429 1.9766 -11.5655 11.6658 3.4483 1.5583 -1.0093 -5.9737 -4.5117 -3409.8910 -1787.9389 -720.4164 -57.4210 145.9492 57.1992 14.5481 -4.8068 1.3746 -863.3475 -721.7581 -393.5177 14.4970 0.3040 -27.6417 0 -767.2686507 5.063E-9 5.033E-5 4.0834112,-5.1512344,1.0678232,5.1792138,1.1298114,1.828756 C01 [X(C15H20N2O1)] -0.8752138 2.1141534 -0.5742258 @ -0.000063767 -0.000210687 0.000053827 0.000017589 -0.000041579 0.000009966 0.000078618 0.000022090 0.000006133 0.000015557 0.000017863 -0.000027091 0.000055578 -0.000013217 -0.000025548 -0.000036903 -0.000005918 -0.000039434 -0.000018179 -0.000038766 0.000000358 0.000008680 0.000103217 -0.000039056 -0.000101477 -0.000035249 0.000009775 -0.000089595 -0.000081902 -0.000001768 -0.000024983 -0.000034221 0.000044435 -0.000034099 0.000079581 0.000057739 0.000092469 -0.000019576 0.000035272 0.000059993 0.000314535 -0.000066380 -0.000021722 -0.000004265 0.000023597 -0.000041480 0.000063227 -0.000046917 0.000003665 -0.000092036 0.000021542 0.000007615 0.000033442 0.000029409 0.000008233 -0.000009021 0.000002565 -0.000014665 -0.000017097 -0.000024481 0.000037017 -0.000016417 0.000017361 0.000002146 -0.000032141 -0.000002227 -0.000015781 -0.000012309 0.000009904 -0.000006951 -0.000007356 -0.000042495 0.000017664 -0.000042776 -0.000007479 0.000013291 0.000016559 0.000007777 0.000000215 -0.000003973 0.000035376 0.000016612 0.000010395 -0.000017526 0.000000837 0.000028394 0.000006147 0.000020234 0.000026897 -0.000032360 0.000041544 -0.000010047 -0.000015587 0.000003336 0.000007383 -0.000037308 -0.000021227 -0.000010124 -0.000047255 0.000002243 -0.000013511 0.000040782 -0.000010331 -0.000019717 -0.000018179 0.000002380 0.000033606 -0.000000434 0.000009278 0.000000036 0.000047577 -0.000013632 0.000014677 0.000031989 224.17329999999987 AuxInfo=1/0/N:18,12,15,16,11,13,17,7,8,9,5,4,6,10,14,2,3,1/CRV:1.3,3.3,4.3,6.3,7.3,14.3,15.3,18.1/rA:38O1NNCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s4s5;s2s5;s3s4;s3s5;s6;s2;s10;s1s3;s11;s13;s14s16;s15;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s15;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000157031 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:18,12,15,16,11,13,17,7,8,9,5,4,6,10,14,2,3,1/CRV:1.3,3.3,4.3,6.3,7.3,14.3,15.3,18.1/rA:38O1NNCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s4s5;s2s5;s3s4;s3s5;s6;s2;s10;s1s3;s11;s13;s14s16;s15;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s15;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12666.inp" -scrdir="/scratch/" chk=000157031-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000157031 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000319 0.000092 0.082012 0.024183 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.001537e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1379.8530150566 220 512 220 66 66 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 0 224.17329999999987 AuxInfo=1/0/N:18,12,15,16,11,13,17,7,8,9,5,4,6,10,14,2,3,1/CRV:1.3,3.3,4.3,6.3,7.3,14.3,15.3,18.1/rA:38O1NNCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s4s5;s2s5;s3s4;s3s5;s6;s2;s10;s1s3;s11;s13;s14s16;s15;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s15;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.993643 0.000000 2.353659 3.200262 0.000000 4.213661 2.493464 2.562226 0.000000 4.853509 2.512648 2.502323 2.472134 0.000000 4.995647 1.490005 3.399989 1.560933 2.936695 0.000000 4.944896 2.954099 2.841135 1.542202 1.542678 2.539396 0.000000 5.519573 1.480593 3.325766 2.894935 1.554976 2.457511 2.516681 0.000000 2.677244 3.073604 1.493839 1.541646 2.943308 2.606228 2.520304 3.586637 0.000000 3.631524 3.015272 1.385380 2.925488 1.520730 3.575944 2.525078 2.530162 2.536158 0.000000 5.102525 2.524460 4.174355 2.586073 4.388777 1.554931 3.933744 3.846371 3.140341 4.721200 0.000000 6.060344 1.477602 4.515857 3.855012 3.825958 2.507502 4.355252 2.440485 4.414074 4.306762 2.950277 0.000000 4.147885 4.036892 2.405920 4.320181 2.543107 4.860051 3.782894 3.361231 3.802611 1.395142 5.968038 5.101048 0.000000 1.276278 4.356532 1.452173 3.854290 3.869760 4.624835 4.261829 4.611578 2.461839 2.496013 5.082840 5.489247 2.874063 0.000000 5.666774 3.873849 4.998861 3.030742 5.292753 2.556888 4.423541 5.014238 3.660447 5.687404 1.515172 4.390674 7.024570 5.865789 0.000000 3.671314 4.979873 2.795692 5.192844 3.851371 5.778877 4.922636 4.592807 4.286521 2.443627 6.644972 5.954575 1.428489 2.478759 7.686291 0.000000 2.428977 5.102828 2.447947 5.008814 4.348099 5.680594 5.105405 5.085440 3.778073 2.828026 6.274768 6.113534 2.446476 1.449829 7.198173 1.389488 0.000000 5.519615 4.930985 5.403256 3.794668 6.188659 3.685173 5.264921 6.099341 3.991872 6.337761 2.553564 5.499560 7.647807 6.004639 1.356783 8.115369 7.414306 0.000000 4.706267 3.422547 3.431982 1.105705 3.449376 2.154754 2.181692 3.890283 2.137608 3.936930 2.747629 4.647694 5.326706 4.582019 2.589400 6.142800 5.842714 3.211954 0.000000 5.681017 3.440617 3.352827 3.456840 1.105216 3.932412 2.195414 2.162907 3.947634 2.136771 5.433423 4.596149 2.647368 4.601821 6.297558 4.056975 4.824142 7.221605 4.329061 0.000000 6.056288 2.152611 4.336048 2.165238 3.305176 1.128265 2.716576 2.719193 3.533533 4.301798 2.170100 2.854349 5.563518 5.647367 2.783162 6.629180 6.660100 4.070532 2.442042 4.109522 0.000000 6.016596 3.295414 3.920408 2.190782 2.184716 2.762473 1.106903 2.742610 3.489953 3.483510 4.189788 4.503779 4.649271 5.354469 4.555989 5.890565 6.171113 5.545598 2.526716 2.532016 2.464554 0.000000 4.902456 3.980219 3.000938 2.196953 2.198752 3.513463 1.106295 3.496280 2.753011 2.792661 4.766459 5.417093 3.915868 4.263906 5.054832 4.938223 5.073559 5.698111 2.534400 2.554260 3.718724 1.786876 0.000000 5.819170 2.107043 3.718161 3.883854 2.189587 3.401984 3.481391 1.105436 4.307445 2.752337 4.629141 2.603718 3.128768 4.800352 5.925639 4.297775 4.981921 6.978052 4.926976 2.493504 3.729614 3.760742 4.350934 0.000000 6.531356 2.165966 4.306395 3.340758 2.178551 2.777986 2.759996 1.123499 4.368522 3.482262 4.204509 2.786070 4.287485 5.657922 5.222002 5.601747 6.157982 6.429364 4.149497 2.447141 2.559094 2.515620 3.762133 1.798367 0.000000 2.449930 3.184757 2.097665 2.206764 3.775011 2.732254 3.472321 4.074414 1.102049 3.271567 2.710739 4.281703 4.422051 2.604594 3.288606 4.702167 3.986123 3.439928 2.646161 4.837693 3.781794 4.345191 3.827106 4.708080 4.900411 0.000000 2.631480 4.147167 2.098720 2.186001 3.654507 3.509103 2.966843 4.544329 1.106535 3.190072 3.924216 5.500520 4.351672 2.699687 4.078881 4.692032 4.043777 4.133634 2.327593 4.524342 4.304419 3.916249 2.793713 5.288903 5.250600 1.755455 0.000000 6.009537 2.779113 5.045528 3.528997 5.000889 2.178345 4.708613 4.137704 4.167258 5.439778 1.108220 2.619890 6.599951 5.940207 2.133111 7.311950 7.028782 3.202380 3.729889 5.985588 2.466497 4.808997 5.642119 4.799864 4.354994 3.708856 5.010763 0.000000 4.318523 2.745656 3.794256 2.907605 4.585927 2.194561 4.324889 4.142876 2.884204 4.555828 1.105328 3.177815 5.704298 4.432188 2.167088 6.160858 5.627037 2.692235 3.209795 5.679658 3.096758 4.815703 5.063770 4.769258 4.743306 2.125240 3.680912 1.777410 0.000000 5.947147 2.135500 4.798865 4.205324 4.622479 2.825732 5.015311 3.394312 4.558827 4.875839 2.659176 1.101912 5.691177 5.578665 4.110811 6.348151 6.293760 5.076183 4.888565 5.498629 3.329680 5.254339 6.032856 3.563455 3.830374 4.156979 5.620863 2.150434 2.669216 0.000000 7.030486 2.179510 5.375835 4.273291 4.299076 2.816009 4.656552 2.841368 5.128309 5.074342 3.273757 1.119726 5.914258 6.465805 4.519275 6.895147 7.125774 5.757263 4.920005 4.951533 2.710247 4.534479 5.760021 3.113711 2.729352 5.073185 6.166691 2.721351 3.799321 1.801378 0.000000 6.335992 2.110208 4.769270 4.603065 4.020935 3.438569 4.885534 2.591180 4.992903 4.360971 3.981489 1.104314 4.864016 5.627092 5.454156 5.668836 5.994214 6.512844 5.510074 4.633131 3.811639 5.090131 5.906531 2.264809 3.021309 4.903990 6.096681 3.679154 4.044833 1.776815 1.798238 0.000000 5.240542 4.423614 3.389652 4.933710 2.737772 5.358783 4.130496 3.433538 4.681787 2.149184 6.602659 5.364088 1.093302 3.967255 7.696650 2.202958 3.440299 8.439950 5.947795 2.424297 5.900247 4.808460 4.295559 3.010867 4.177783 5.356921 5.254714 7.139525 6.460029 6.099402 6.055844 4.996138 0.000000 6.570718 4.256135 5.653266 3.352572 5.518307 2.854993 4.503516 5.212435 4.323296 6.167427 2.227138 4.727635 7.533021 6.669166 1.102748 8.339855 7.973922 2.121631 2.753765 6.421363 2.627704 4.370999 5.141539 6.195274 5.185834 4.168313 4.694603 2.577052 3.128656 4.608484 4.606571 5.821920 8.098877 0.000000 4.577072 5.890798 3.891707 6.259427 4.728603 6.794045 5.893957 5.401916 5.382608 3.431797 7.673391 6.748998 2.188157 3.470262 8.757813 1.096145 2.156897 9.194370 7.220205 4.757936 7.613718 6.812469 5.881709 4.943957 6.365893 5.775274 5.762447 8.287129 7.174681 7.161797 7.681366 6.324240 2.535688 9.408041 0.000000 2.678513 6.062696 3.428519 5.962986 5.440476 6.623435 6.152870 6.136132 4.624357 3.920805 7.066753 6.986920 3.453686 2.165534 7.950000 2.179779 1.093317 8.029868 6.734135 5.904151 7.643144 7.231400 6.071569 5.985139 7.222569 4.681867 4.773552 7.811516 6.312185 7.059175 8.037739 6.834400 4.368252 8.792914 2.521485 0.000000 6.321374 5.907580 6.279457 4.548382 7.002432 4.572012 5.922369 6.996774 4.817207 7.215817 3.548636 6.490070 8.550369 6.872843 2.144805 9.030644 8.307191 1.095951 3.765923 7.989052 4.790378 6.107533 6.245163 7.928800 7.237223 4.371130 4.774176 4.117806 3.784765 6.097597 6.650461 7.529798 9.334214 2.463519 10.117966 8.903459 0.000000 4.852065 5.057931 5.146883 4.061750 6.344339 4.023949 5.589477 6.295671 3.844587 6.233907 2.827223 5.623738 7.455591 5.498899 2.146349 7.738092 6.897566 1.097151 3.671574 7.418535 4.651336 6.053719 5.980633 7.070696 6.795957 3.063912 3.966139 3.514532 2.509488 5.082523 6.066996 6.544880 8.334900 3.111939 8.792463 7.398126 1.867442 0.000000 C15H20N2O 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 0 224.17329999999987 AuxInfo=1/0/N:18,12,15,16,11,13,17,7,8,9,5,4,6,10,14,2,3,1/CRV:1.3,3.3,4.3,6.3,7.3,14.3,15.3,18.1/rA:38O1NNCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s4s5;s2s5;s3s4;s3s5;s6;s2;s10;s1s3;s11;s13;s14s16;s15;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s15;s16;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6314817 0.3433057 0.2740416 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= 11026 NPrTT= 55716 LenC2= 10287 LenP2D= 34055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.52D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 217 218 218 218 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -766.914424516855 -767.008153749443 -0.093729232588 -767.048229119850 -0.040075370406 -766.641352379452 0.406876740398 -767.246751095109 -0.605398715657 -767.263789602410 -0.017038507301 -767.268719211063 -0.004929608653 -767.269026029780 -0.000306818717 -767.269055654926 -0.000029625146 -767.269058404820 -0.000002749895 -767.268745359226 0.000313045594 -767.268746489312 -0.000001130086 -767.268746208687 0.000000280625 -767.268746865359 -0.000000656672 -767.268746944748 -0.000000079389 -767.268746950815 -0.000000006066 -767.268746952127 -0.000000001312 -767.268746952180 -0.000000000053 -767.268746952183 -0.000000000004 -767.268746952 19 7.633453500925e+02 -4.544099296410e+03 1.633632184309e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 402653184 MDV= 106986146 LenX= 106986146 LenY= 106937305 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= 24310 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908140. 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= 24310 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= 1.02D-14 1.00D-09 XBig12= 4.04D+02 7.73D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 1.37D+02 2.10D+00. 114 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 5.73D-01 5.41D-02. 114 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 2.55D-04 1.11D-03. 65 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 4.12D-08 2.46D-05. 4 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 6.78D-12 1.70D-07. 1 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 1.46D-15 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 526 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.472 -10.666 191.166 -14.299 -7.896 127.903 310.742 -31.799 404.064 -36.151 -37.427 218.928 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3270.700S 2017-08-31T06:44:17.000+02:00 -18.70864 -14.04931 -13.99787 -9.97941 -9.95615 -9.93835 -9.93126 -9.92906 -9.92424 -9.91729 -9.91423 -9.91336 -9.91170 -9.90712 -9.90355 -9.89966 -9.89622 -9.89534 -0.92891 -0.87107 -0.84928 -0.75456 -0.74559 -0.73218 -0.70150 -0.66557 -0.64750 -0.63387 -0.61274 -0.57633 -0.56898 -0.55631 -0.53541 -0.50265 -0.47807 -0.46129 -0.45616 -0.44026 -0.42821 -0.42263 -0.41944 -0.40372 -0.39991 -0.39240 -0.39075 -0.37057 -0.37007 -0.36028 -0.35792 -0.34937 -0.34894 -0.34068 -0.33071 -0.32086 -0.31732 -0.31111 -0.30390 -0.28936 -0.28641 -0.27873 -0.27324 -0.24790 -0.22832 -0.18605 -0.17754 -0.16982 -0.05887 -0.02880 -0.01554 0.06330 0.07717 0.08322 0.08426 0.08881 0.09492 0.10054 0.10614 0.11053 0.11487 0.12328 0.12818 0.13096 0.13609 0.13890 0.14106 0.14735 0.15173 0.16085 0.16223 0.16683 0.17105 0.18101 0.18442 0.18779 0.19583 0.20112 0.20306 0.21118 0.21350 0.22367 0.23562 0.23975 0.24614 0.25005 0.26181 0.26767 0.26964 0.27672 0.28275 0.28904 0.29299 0.30793 0.31430 0.32241 0.32457 0.32838 0.34438 0.34853 0.35508 0.36070 0.36247 0.37540 0.37709 0.38124 0.38638 0.39170 0.39704 0.40844 0.41946 0.42457 0.43454 0.44575 0.44993 0.46110 0.46680 0.47051 0.47903 0.49335 0.50152 0.50687 0.51974 0.52617 0.53359 0.55000 0.56921 0.57699 0.58297 0.58850 0.60023 0.61223 0.61698 0.63293 0.68036 0.70781 0.73913 0.74243 0.76193 0.79121 0.80419 0.81234 0.84005 0.84406 0.89038 0.89652 0.90435 0.91571 0.92813 0.93790 0.95541 0.97229 0.97714 0.99196 1.01180 1.01370 1.02712 1.04326 1.04964 1.06570 1.07962 1.10230 1.11336 1.12222 1.13943 1.15217 1.16401 1.17496 1.18274 1.18691 1.22031 1.24633 1.26390 1.27057 1.29655 1.31283 1.37208 1.40726 1.41717 1.44641 1.52418 1.58700 1.61942 1.73883 22.35142 22.42429 22.48396 22.51343 22.54617 22.56718 22.59549 22.61490 22.64562 22.65989 22.66993 22.68709 22.69571 22.70394 22.75760 31.53892 31.56046 41.60029 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 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 -0.293630 -0.096103 -0.216010 -0.103279 -0.245792 -0.036211 -0.554382 -0.413768 -0.410602 0.490916 -0.565236 -0.646045 -0.444694 0.125933 -0.043663 -0.148922 -0.345467 -0.590047 0.246381 0.234681 0.181497 0.223327 0.240589 0.227986 0.188144 0.264008 0.251725 0.222079 0.235446 0.244347 0.190353 0.223091 0.234521 0.215295 0.227904 0.241532 0.218329 0.225769 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 O N N C C C C C C C C C C C C C C C -0.293630 -0.096103 -0.216010 0.143102 -0.011110 0.145286 -0.090465 0.002361 0.105131 0.490916 -0.107712 0.011745 -0.210173 0.125933 0.171632 0.078982 -0.103935 -0.145950 0.00000 -7.70757891e-01 -2.14116930e+00 6.21752838e-01 1.93472364e+02 -1.06655740e+01 1.91165642e+02 -1.42987523e+01 -7.89612712e+00 1.27902811e+02 -3.0890 0.0002 0.0006 0.0006 9.3656 23.9611 32.2614 58.5727 63.4626 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 31.8376 58.4975 63.4352 79.7876 107.0725 163.5775 180.8505 204.5110 211.0513 245.6694 278.6347 300.6834 315.7637 341.7068 358.0708 386.5842 398.3761 422.9037 453.5197 471.7968 498.4228 504.4842 525.2616 557.0200 610.7200 636.8381 644.2098 708.0497 730.9935 734.0115 769.7557 793.7503 796.8229 853.5476 870.4485 901.1562 911.7444 917.0215 927.9976 946.9348 962.1179 974.8402 976.6793 1010.6558 1012.7534 1028.1650 1053.1605 1057.7525 1077.6178 1089.6130 1103.5792 1110.8399 1118.1585 1124.7652 1143.3680 1163.3257 1188.4338 1196.6245 1209.2734 1213.3695 1223.9846 1231.5886 1262.3646 1265.5704 1280.1092 1290.3207 1293.5691 1319.5195 1336.8698 1343.7115 1344.5454 1352.9994 1361.2553 1370.4131 1397.6070 1426.9151 1433.8188 1436.6205 1461.1058 1470.2772 1476.7231 1480.9963 1484.7003 1487.2488 1547.7790 1560.4048 1645.5768 1658.3078 2768.2413 2818.1364 2860.8427 2979.6894 2989.4628 3004.4674 3021.3211 3024.2134 3032.0906 3036.5048 3046.3059 3050.2780 3068.5131 3076.4700 3091.5718 3092.5274 3131.7735 3164.2216 3181.4157 3196.0628 4.4926 3.5077 5.0130 2.6767 2.8277 2.7430 2.8063 3.4589 1.5115 2.9801 3.8727 3.0204 2.3261 2.6392 2.5545 2.5301 2.9481 2.5016 3.8232 3.3993 4.2443 3.2313 3.6517 4.0335 4.6265 1.5673 4.4321 3.7118 2.2713 3.8075 2.7639 2.3566 3.1523 1.4843 3.0799 2.8046 1.8214 1.7995 1.7865 1.3622 1.9968 2.1587 1.3060 1.1556 2.5461 2.0747 2.1237 2.3812 1.7852 2.3414 1.9294 1.3918 1.6957 1.5704 1.6209 1.6133 2.0157 2.1550 1.5411 1.7836 1.4747 1.5638 1.5016 1.2975 1.3857 1.3321 1.5713 1.5735 1.4763 1.6047 1.4890 1.5183 1.4901 1.3766 2.1977 1.2305 1.5703 1.1690 1.0917 1.1490 1.0796 1.1261 1.0959 1.2461 6.4166 7.4723 7.5528 4.7296 1.0798 1.0705 1.0577 1.0618 1.0611 1.0708 1.0828 1.0844 1.0868 1.0732 1.0953 1.1031 1.0835 1.0930 1.0997 1.0710 1.0884 1.0935 1.0966 1.1148 0.0027 0.0071 0.0119 0.0100 0.0191 0.0432 0.0541 0.0852 0.0397 0.1060 0.1771 0.1609 0.1366 0.1816 0.1930 0.2228 0.2757 0.2636 0.4633 0.4458 0.6212 0.4845 0.5936 0.7373 1.0167 0.3745 1.0837 1.0964 0.7151 1.2086 0.9649 0.8748 1.1792 0.6371 1.3749 1.3419 0.8921 0.8916 0.9064 0.7197 1.0891 1.2087 0.7340 0.6954 1.5386 1.2922 1.3878 1.5697 1.2214 1.6379 1.3844 1.0119 1.2491 1.1706 1.2485 1.2864 1.6774 1.8181 1.3278 1.5471 1.3017 1.3976 1.4098 1.2244 1.3379 1.3067 1.5491 1.6142 1.5546 1.7071 1.5860 1.6375 1.6268 1.5232 2.5292 1.4761 1.9020 1.4216 1.3732 1.4634 1.3871 1.4552 1.4233 1.6239 9.0568 10.7196 12.0502 7.6630 4.8751 5.0089 5.1003 5.5544 5.5874 5.6948 5.8238 5.8436 5.8870 5.8304 5.9888 6.0472 6.0109 6.0948 6.1927 6.0349 6.2894 6.4505 6.5397 6.7092 0.3098 0.0323 2.0542 0.2244 2.5859 1.2135 0.4982 2.4183 0.3549 2.1192 1.6621 1.4440 1.7568 6.6962 3.1089 1.5411 0.2192 1.4006 3.8713 0.3383 2.1423 1.1973 2.4255 3.2585 1.3481 12.1293 0.4223 1.0684 13.7217 5.3587 13.1819 42.0231 24.9185 2.0024 2.2681 4.1890 3.1539 3.5241 2.9515 73.4084 9.1640 9.2442 0.7684 15.7891 10.3440 14.3630 12.2380 1.3554 5.6918 23.8234 5.6299 12.8987 4.6706 32.9010 8.2345 8.7789 7.4964 13.6223 3.4144 2.5588 15.4201 4.2590 11.5537 16.3039 1.6926 0.9322 3.6087 24.7603 3.5193 10.9680 6.5745 7.1080 5.2420 8.1143 2.9825 9.7058 12.0984 2.2481 26.5132 10.6109 6.0019 7.3047 10.1329 14.5920 101.5908 170.2781 216.0115 16.9702 83.4064 117.6688 178.2581 21.7089 31.5166 2.8174 26.9289 50.2680 25.5378 36.1412 3.7618 37.2391 36.4925 8.2646 31.3298 5.0242 20.0153 8.9377 8.3912 27.7020 8 7 7 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