Gaussian 09 GINC-KIMIK2124 CBGUSER 000022994 EM64L-G09RevD.01 28-Apr-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 254.20429999999988 0 1 AuxInfo=1/0/N:14,15,16,18,17,9,10,11,12,13,8,7,4,5,6,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,16.1,17.1/rA:33SO1O1NNNN2NC3C3C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s7s9;s2s6s9;s1s4s7;s3s5s6;s4;s5;s6;s1;s8s17;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27356.inp" -scrdir="/scratch/" chk=000022994.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000022994 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 32 16 16 14 14 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 14 14 14 15 15 15 16 16 16 17 17 17 18 18 12 17 11 13 9 12 14 10 13 15 11 13 16 10 12 18 32 33 10 11 19 20 21 22 23 24 25 26 27 18 28 29 30 31 1.7303 1.8264 1.228 1.2362 1.3655 1.371 1.4467 1.3881 1.4175 1.4577 1.4203 1.4417 1.4591 1.3691 1.3171 1.4597 1.0193 1.0191 1.3682 1.4269 1.0897 1.0933 1.0932 1.0929 1.0943 1.0944 1.0922 1.0946 1.0948 1.5237 1.0958 1.0959 1.0956 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 9 9 12 10 10 13 11 11 13 10 18 18 32 4 4 10 5 5 7 2 2 6 1 1 4 3 3 5 4 4 4 19 19 20 5 5 5 22 22 23 6 6 6 25 25 26 1 1 1 18 18 28 8 8 8 17 17 30 1 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 12 14 14 13 15 15 13 16 16 12 32 33 33 10 11 11 7 9 9 6 9 9 4 7 7 5 6 6 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 18 28 29 28 29 29 17 30 31 30 31 31 103.3268 106.9528 125.9313 127.1159 119.5125 119.8915 120.596 126.7494 116.6241 116.6265 104.2526 109.6846 109.3306 106.2628 105.0538 130.3779 124.5683 126.3968 121.9097 111.6934 124.8498 123.6802 111.47 122.534 125.4186 112.0474 122.3737 121.8362 115.79 111.8821 108.4135 108.0168 108.2705 109.7986 110.457 111.5565 108.9609 108.9541 108.8317 108.8178 109.7028 112.8887 108.6011 108.5746 109.256 109.2602 108.1498 110.346 108.6101 108.7089 110.4761 110.4092 108.2288 109.8548 108.6174 108.921 110.6357 110.7719 107.9795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 12 12 12 12 12 14 14 9 9 14 14 9 9 9 12 12 12 13 13 15 15 10 10 15 15 10 10 10 13 13 13 13 13 16 16 11 11 16 16 11 11 11 13 13 13 12 12 10 10 32 32 32 33 33 33 4 4 11 11 4 4 10 10 1 1 1 28 28 28 29 29 29 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 12 12 17 17 17 9 9 9 9 12 12 12 12 14 14 14 14 14 14 10 10 10 10 13 13 13 13 15 15 15 15 15 15 11 11 11 11 13 13 13 13 16 16 16 16 16 16 10 10 12 12 18 18 18 18 18 18 10 10 10 10 11 11 11 11 18 18 18 18 18 18 18 18 18 4 7 18 28 29 10 11 10 11 1 7 1 7 19 20 21 19 20 21 7 9 7 9 3 6 3 6 22 23 24 22 23 24 2 9 2 9 3 5 3 5 25 26 27 25 26 27 5 9 1 4 17 30 31 17 30 31 5 7 5 7 2 6 2 6 8 30 31 8 30 31 8 30 31 -179.9901 0.005 -179.9987 -58.7639 58.786 0.0077 179.942 -179.9851 -0.0508 -179.9998 0.0045 -0.0071 179.9972 -169.3294 -50.0029 69.709 10.6792 130.0058 -110.2824 179.9959 0.0292 -0.0096 -179.9763 179.993 -0.0589 -0.0014 179.9467 179.9921 59.8132 -59.8507 -0.0135 -120.1924 120.1437 179.9078 -0.014 -0.0951 179.9831 -179.9978 0.0538 0.0051 -179.9433 -0.2263 -121.5449 121.079 179.7711 58.4526 -58.9236 -179.9499 0.0197 179.9899 -0.0145 -60.8443 178.0222 60.6478 -176.9922 61.8742 -55.5001 179.954 -0.0172 0.0147 -179.9565 0.1323 -179.9448 -179.9447 -0.0218 -179.9844 -60.0717 59.6383 59.8975 179.8102 -60.4798 -59.7862 60.1265 179.8365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 198 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 33 33 33 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= 10153 NPrTT= 51143 LenC2= 8793 LenP2D= 27960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.23D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00256 0.00349 0.00557 0.00748 0.00892 0.00925 0.01093 0.01172 0.01272 0.01393 0.01454 0.01632 0.01904 0.02055 0.02172 0.02384 0.03319 0.03887 0.04139 0.04265 0.05364 0.05413 0.05636 0.07555 0.07616 0.07640 0.07786 0.07803 0.07860 0.09613 0.11636 0.13645 0.14204 0.14912 0.15532 0.15942 0.16001 0.16004 0.16007 0.16059 0.16166 0.16344 0.16652 0.16775 0.18823 0.22152 0.22491 0.24192 0.24740 0.25000 0.25001 0.25010 0.25026 0.25074 0.25288 0.25451 0.25657 0.26570 0.29482 0.30142 0.33421 0.34161 0.34266 0.34283 0.34312 0.34325 0.34365 0.34422 0.34478 0.34524 0.34618 0.34661 0.34921 0.35630 0.36773 0.37201 0.37314 0.39036 0.39116 0.39970 0.40418 0.42608 0.43719 0.44543 0.46813 0.47372 0.47476 0.51713 0.52279 0.60108 0.84775 0.89487 RFO step: Lambda=-4.49595411D-08. 1 2 0.00083193 0.00000046 0.00000088 0.00000082 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 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 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 3.39891 3.61320 2.40588 2.38947 2.66535 2.62097 2.78302 2.61956 2.67807 2.78653 2.72588 2.68927 2.79897 2.62064 2.57909 2.77229 1.93115 1.93129 2.65269 2.71530 2.08650 2.08013 2.08617 2.07805 2.08486 2.08436 2.07819 2.08304 2.08280 2.92667 2.08277 2.08695 2.08840 2.08519 1.72058 1.85302 2.21011 2.22003 2.08978 2.10607 2.08734 2.21783 2.05353 2.01183 1.81248 2.02293 2.03248 1.98512 1.83697 2.28970 2.15651 2.20472 2.12581 1.95266 2.12587 2.21517 1.94215 2.11846 2.19498 1.96964 2.13031 2.11858 2.03430 1.92591 1.88364 1.92252 1.91221 1.90394 1.91556 1.87623 1.92261 1.92116 1.92144 1.92381 1.89870 1.87227 1.92154 1.92036 1.92955 1.93104 1.88939 1.97171 1.85339 1.81165 1.94072 1.95751 1.92222 1.96306 1.90689 1.90131 1.91765 1.89835 1.87440 3.08420 -0.07391 -1.37700 0.75473 2.78160 0.00254 3.13867 3.13740 -0.00967 3.12400 -0.00305 -0.01081 -3.13786 -2.05266 0.03628 2.12731 1.08080 -3.11344 -1.02241 3.13924 0.00063 -0.00068 -3.13929 3.14099 -0.00010 -0.00226 3.13983 -3.12703 1.06244 -1.03127 0.01624 -2.07748 2.11200 -3.13809 0.00349 0.00173 -3.13987 3.13991 -0.00218 0.00005 3.14114 0.01202 -2.08850 2.11366 -3.13113 1.05153 -1.02949 -3.13930 -0.00044 -3.12412 0.00217 -1.20860 2.94021 0.89743 1.19754 -0.93684 -2.97962 3.13766 -0.00135 0.00100 -3.13800 0.00352 -3.13806 3.13878 -0.00280 3.13876 -1.01615 1.03103 1.05678 -3.09812 -1.05095 -1.10425 1.02403 3.07121 0.00004 -0.00001 -0.00001 0.00004 0.00003 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00018 0.00014 0.00002 0.00008 0.00005 -0.00004 -0.00004 -0.00004 -0.00002 0.00005 0.00013 -0.00009 0.00004 0.00002 0.00000 -0.00013 0.00003 0.00008 0.00001 -0.00004 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00002 0.00003 0.00002 0.00001 -0.00007 -0.00003 -0.00009 0.00012 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00025 0.00007 -0.00032 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00005 0.00008 -0.00003 0.00018 -0.00023 0.00004 -0.00004 0.00000 0.00003 0.00000 0.00007 0.00001 -0.00021 0.00004 0.00008 -0.00005 -0.00004 -0.00002 0.00008 0.00005 -0.00002 -0.00003 -0.00004 0.00000 0.00005 0.00001 0.00002 -0.00024 0.00002 0.00008 0.00002 0.00002 0.00011 0.00008 0.00014 -0.00004 -0.00016 -0.00008 0.00006 0.00030 0.00024 -0.00059 -0.00070 -0.00053 -0.00013 0.00051 0.00060 0.00124 0.00014 0.00020 -0.00059 -0.00054 -0.00132 -0.00153 -0.00138 -0.00044 -0.00065 -0.00050 0.00036 0.00014 0.00031 0.00009 0.00008 0.00000 0.00013 0.00005 -0.00022 -0.00026 -0.00020 -0.00027 -0.00031 -0.00025 -0.00016 -0.00024 -0.00012 -0.00019 -0.00001 0.00006 -0.00006 0.00002 -0.00029 -0.00030 -0.00029 -0.00025 -0.00026 -0.00025 -0.00012 0.00008 -0.00012 -0.00017 0.00015 0.00020 0.00007 0.00004 0.00009 -0.00004 0.00022 0.00003 -0.00036 -0.00055 -0.00045 -0.00037 0.00030 0.00038 0.00128 0.00140 0.00134 0.00142 0.00153 0.00147 0.00124 0.00136 0.00129 0.00004 -0.00007 -0.00001 0.00001 0.00004 -0.00007 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00001 0.00000 -0.00003 -0.00006 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00002 0.00002 0.00004 0.00000 -0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00003 0.00008 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00006 -0.00002 -0.00002 0.00003 0.00000 0.00004 -0.00014 0.00008 0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00004 -0.00003 0.00000 -0.00002 -0.00011 0.00010 0.00023 -0.00010 -0.00010 0.00007 0.00005 -0.00002 -0.00007 -0.00002 -0.00002 -0.00008 0.00008 0.00009 0.00028 0.00016 -0.00008 0.00024 0.00025 0.00058 0.00017 0.00002 -0.00017 -0.00032 -0.00041 -0.00046 -0.00047 -0.00001 -0.00006 -0.00007 0.00009 0.00009 0.00005 0.00004 -0.00003 0.00000 0.00001 0.00004 -0.00029 -0.00030 -0.00031 -0.00033 -0.00034 -0.00035 -0.00003 -0.00005 0.00004 0.00002 0.00001 -0.00001 -0.00006 -0.00008 -0.00039 -0.00043 -0.00042 -0.00032 -0.00036 -0.00036 -0.00012 -0.00011 -0.00010 0.00005 -0.00055 -0.00055 -0.00054 -0.00047 -0.00046 -0.00046 0.00013 0.00012 -0.00017 -0.00017 -0.00026 -0.00024 0.00012 0.00014 0.00018 0.00025 0.00017 0.00018 0.00025 0.00017 0.00022 0.00029 0.00021 0.00023 0.00006 0.00000 0.00009 0.00009 -0.00011 -0.00005 -0.00005 -0.00001 0.00006 0.00013 -0.00011 0.00005 0.00005 0.00001 -0.00013 0.00000 0.00002 -0.00001 -0.00005 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00003 0.00005 0.00002 0.00002 -0.00005 0.00002 -0.00009 0.00008 -0.00001 0.00002 0.00000 -0.00001 -0.00004 0.00006 -0.00001 0.00024 0.00004 -0.00023 -0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00007 0.00010 -0.00003 0.00015 -0.00017 0.00002 -0.00006 0.00003 0.00003 0.00004 -0.00007 0.00009 -0.00020 0.00003 0.00011 -0.00006 -0.00007 -0.00001 0.00010 0.00004 0.00000 -0.00003 -0.00006 0.00000 0.00009 -0.00002 0.00002 -0.00027 -0.00010 0.00018 0.00025 -0.00008 0.00001 0.00015 0.00019 -0.00006 -0.00023 -0.00010 0.00005 0.00022 0.00032 -0.00050 -0.00042 -0.00037 -0.00021 0.00076 0.00085 0.00182 0.00031 0.00021 -0.00076 -0.00085 -0.00173 -0.00199 -0.00185 -0.00045 -0.00071 -0.00057 0.00046 0.00023 0.00037 0.00014 0.00005 0.00000 0.00014 0.00009 -0.00051 -0.00055 -0.00051 -0.00060 -0.00065 -0.00060 -0.00019 -0.00029 -0.00008 -0.00017 0.00000 0.00005 -0.00011 -0.00007 -0.00067 -0.00072 -0.00071 -0.00057 -0.00062 -0.00061 -0.00024 -0.00003 -0.00022 -0.00012 -0.00040 -0.00034 -0.00047 -0.00043 -0.00037 -0.00050 0.00035 0.00015 -0.00052 -0.00072 -0.00071 -0.00061 0.00041 0.00052 0.00147 0.00165 0.00151 0.00160 0.00178 0.00165 0.00146 0.00164 0.00151 3.39914 3.61326 2.40588 2.38955 2.66543 2.62087 2.78297 2.61952 2.67806 2.78659 2.72601 2.68916 2.79902 2.62069 2.57910 2.77216 1.93115 1.93131 2.65269 2.71525 2.08652 2.08013 2.08615 2.07804 2.08484 2.08436 2.07818 2.08302 2.08280 2.92666 2.08274 2.08699 2.08843 2.08521 1.72053 1.85304 2.21002 2.22011 2.08977 2.10609 2.08733 2.21781 2.05348 2.01189 1.81247 2.02318 2.03252 1.98488 1.83694 2.28972 2.15651 2.20470 2.12583 1.95265 2.12580 2.21527 1.94212 2.11861 2.19481 1.96967 2.13025 2.11861 2.03432 1.92595 1.88357 1.92261 1.91201 1.90397 1.91567 1.87617 1.92254 1.92114 1.92153 1.92385 1.89870 1.87224 1.92147 1.92036 1.92964 1.93102 1.88940 1.97145 1.85329 1.81183 1.94096 1.95742 1.92223 1.96321 1.90707 1.90126 1.91742 1.89825 1.87444 3.08442 -0.07358 -1.37750 0.75431 2.78123 0.00233 3.13943 3.13824 -0.00785 3.12430 -0.00284 -0.01157 -3.13871 -2.05439 0.03429 2.12547 1.08036 -3.11415 -1.02298 3.13970 0.00085 -0.00031 -3.13915 3.14104 -0.00010 -0.00212 3.13992 -3.12754 1.06188 -1.03178 0.01563 -2.07813 2.11139 -3.13829 0.00320 0.00166 -3.14004 3.13991 -0.00213 -0.00007 3.14108 0.01135 -2.08923 2.11295 -3.13170 1.05091 -1.03010 -3.13954 -0.00047 -3.12434 0.00206 -1.20900 2.93987 0.89696 1.19711 -0.93720 -2.98012 3.13801 -0.00119 0.00048 -3.13873 0.00281 -3.13867 3.13919 -0.00229 3.14023 -1.01450 1.03254 1.05839 -3.09634 -1.04930 -1.10279 1.02567 3.07271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000011 0.004480 0.000832 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.152825e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 14 14 14 15 15 15 16 16 16 17 17 17 18 18 12 17 11 13 9 12 14 10 13 15 11 13 16 10 12 18 32 33 10 11 19 20 21 22 23 24 25 26 27 18 28 29 30 31 1.7986 1.912 1.2731 1.2645 1.4104 1.387 1.4727 1.3862 1.4172 1.4746 1.4425 1.4231 1.4812 1.3868 1.3648 1.467 1.0219 1.022 1.4037 1.4369 1.1041 1.1008 1.104 1.0997 1.1033 1.103 1.0997 1.1023 1.1022 1.5487 1.1022 1.1044 1.1051 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 9 9 12 10 10 13 11 11 13 10 18 18 32 4 4 10 5 5 7 2 2 6 1 1 4 3 3 5 4 4 4 19 19 20 5 5 5 22 22 23 6 6 6 25 25 26 1 1 1 18 18 28 8 8 8 17 17 30 1 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 12 14 14 13 15 15 13 16 16 12 32 33 33 10 11 11 7 9 9 6 9 9 4 7 7 5 6 6 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 18 28 29 28 29 29 17 30 31 30 31 31 98.5822 106.1703 126.6302 127.1982 119.7356 120.6689 119.5955 127.0721 117.6585 115.2693 103.8475 115.9056 116.4523 113.7388 105.2505 131.1899 123.5588 126.3209 121.7998 111.8791 121.8032 126.9199 111.2769 121.3787 125.7631 112.8523 122.0576 121.3859 116.5565 110.3468 107.9247 110.1523 109.5614 109.0878 109.7534 107.5003 110.1574 110.0742 110.0901 110.2264 108.7873 107.2732 110.0959 110.0285 110.555 110.6405 108.2538 112.9708 106.1915 103.7997 111.1949 112.1569 110.1352 112.4751 109.2566 108.9373 109.8735 108.7673 107.3951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 12 12 12 12 12 14 14 9 9 14 14 9 9 9 12 12 12 13 13 15 15 10 10 15 15 10 10 10 13 13 13 13 13 16 16 11 11 16 16 11 11 11 13 13 13 12 12 10 10 32 32 32 33 33 33 4 4 11 11 4 4 10 10 1 1 1 28 28 28 29 29 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 12 12 17 17 17 9 9 9 9 12 12 12 12 14 14 14 14 14 14 10 10 10 10 13 13 13 13 15 15 15 15 15 15 11 11 11 11 13 13 13 13 16 16 16 16 16 16 10 10 12 12 18 18 18 18 18 18 10 10 10 10 11 11 11 11 18 18 18 18 18 18 18 18 4 7 18 28 29 10 11 10 11 1 7 1 7 19 20 21 19 20 21 7 9 7 9 3 6 3 6 22 23 24 22 23 24 2 9 2 9 3 5 3 5 25 26 27 25 26 27 5 9 1 4 17 30 31 17 30 31 5 7 5 7 2 6 2 6 8 30 31 8 30 31 8 30 176.7117 -4.2346 -78.8963 43.2428 159.374 0.1457 179.8324 179.7595 -0.5538 178.9917 -0.175 -0.6191 -179.7859 -117.6087 2.0787 121.8861 61.9256 -178.387 -58.5796 179.8651 0.0359 -0.0387 -179.8679 179.9656 -0.0058 -0.1295 179.899 -179.1658 60.8731 -59.0876 0.9303 -119.0308 121.0085 -179.7995 0.1999 0.0993 -179.9013 179.9035 -0.1248 0.0026 179.9743 0.6885 -119.6623 121.104 -179.4007 60.2485 -58.9853 -179.8687 -0.0252 -178.9987 0.1246 -69.2475 168.4618 51.4189 68.614 -53.6767 -170.7197 179.7745 -0.0771 0.0574 -179.7942 0.2015 -179.7979 179.8388 -0.1606 179.8375 -58.2211 59.0735 60.5493 -177.5093 -60.2147 -63.2687 58.6727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.20429999999988 AuxInfo=1/0/N:14,15,16,18,17,9,10,11,12,13,8,7,4,5,6,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,16.1,17.1/rA:33SO1O1NNNN2NC3C3C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s7s9;s2s6s9;s1s4s7;s3s5s6;s4;s5;s6;s1;s8s17;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.701438 0.000000 7.377557 4.691340 0.000000 2.724897 2.992565 5.377188 0.000000 5.115946 4.139422 2.326830 3.502719 0.000000 6.185750 2.349125 2.342476 3.687152 2.422020 0.000000 2.714746 4.604038 4.778305 2.229363 2.460978 4.088422 0.000000 4.070109 9.514646 9.758414 6.554485 7.489093 9.372366 5.284333 0.000000 3.864296 2.342565 4.046448 1.365455 2.409629 2.353048 2.265179 7.343250 0.000000 3.814472 3.596488 3.564701 2.169509 1.388074 2.730032 1.369082 6.649607 1.368167 0.000000 5.213000 1.228005 3.667872 2.534772 2.911507 1.420265 3.632014 8.770114 1.426933 2.474556 0.000000 1.730250 4.283056 5.680797 1.371032 3.473562 4.474813 1.317070 5.231800 2.199076 2.120597 3.603720 0.000000 6.227518 3.685951 1.236233 4.142861 1.417497 1.441734 3.722579 8.880247 2.810468 2.423751 2.558521 4.510617 0.000000 3.189185 3.008418 6.512344 1.446729 4.855710 4.515418 3.624466 7.254175 2.505180 3.580091 3.139955 2.523207 5.284185 0.000000 5.613614 5.596229 2.829220 4.614634 1.457697 3.779273 2.931376 7.160328 3.732856 2.463408 4.368561 4.198743 2.497514 6.040629 0.000000 7.561468 2.791682 2.759517 4.957086 3.743952 1.459148 5.546996 10.830344 3.697395 4.189018 2.450240 5.874959 2.468473 5.544356 4.965110 0.000000 1.826359 7.072812 7.705809 4.116636 5.381918 7.039229 2.998319 2.441982 4.925263 4.359160 6.351022 2.790370 6.707955 4.908173 5.392053 8.487883 0.000000 2.755403 8.385946 9.227470 5.394168 6.904730 8.523928 4.515380 1.459748 6.344292 5.869119 7.758930 4.156439 8.230357 5.934980 6.859036 9.963802 1.523674 0.000000 2.705524 4.079149 7.432760 2.110858 5.605814 5.536288 3.963866 6.720560 3.389236 4.254117 4.189482 2.688582 6.197375 1.089740 6.655854 6.610133 4.523369 5.325661 0.000000 4.017822 2.623888 6.515590 2.070660 5.102062 4.392594 4.216965 8.039794 2.747653 3.952772 3.008736 3.254346 5.326494 1.093320 6.373966 5.251113 5.697567 6.732803 1.769158 0.000000 3.801885 2.942482 6.678846 2.065519 5.181838 4.612038 4.155795 7.803778 2.862503 3.993793 3.247682 3.144413 5.482212 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9.685439 3.749267 4.221902 2.501616 5.957852 2.453280 5.699494 4.952600 0.000000 1.912022 7.232978 7.720495 4.161842 5.379083 7.067987 2.988029 2.507559 4.967962 4.367723 6.404512 2.813766 6.710541 4.989026 5.397695 8.544261 0.000000 2.892347 7.643775 7.775075 4.736704 5.521567 7.308808 3.393342 1.467032 5.381317 4.670868 6.765324 3.460462 6.849672 5.629618 5.392051 8.762393 1.548727 0.000000 3.195550 3.873782 7.280990 2.125734 5.543211 5.323220 4.128329 7.292657 3.273985 4.252449 3.961588 2.911962 6.032662 1.104127 6.682153 6.379744 5.019084 5.917572 0.000000 4.314274 2.348586 6.428944 2.092462 5.086115 4.224735 4.366781 7.969208 2.654667 3.983301 2.782478 3.413681 5.219308 1.100759 6.434220 5.070763 6.013025 6.584399 1.801284 0.000000 3.156581 3.917547 7.310220 2.123165 5.558696 5.359734 4.117313 6.845608 3.294733 4.261623 3.998149 2.888831 6.060274 1.103953 6.689425 6.423634 4.940828 5.390538 1.798615 1.803270 0.000000 6.840875 6.094769 2.304189 5.600981 2.087778 3.927791 4.031658 6.661387 4.525554 3.366592 4.856863 5.308393 2.511934 7.016536 1.099655 4.839322 6.486288 6.428832 7.569538 7.171750 7.585993 0.000000 5.596058 6.142241 3.571145 4.870124 2.124324 4.401855 2.959112 4.967914 4.129122 2.802695 4.888802 4.271064 3.218090 6.321710 1.103259 5.611080 5.041279 4.744396 6.920097 6.691488 6.682683 1.805516 0.000000 5.563230 6.144417 3.589527 4.856472 2.123082 4.409571 2.935047 5.490401 4.120552 2.789365 4.889641 4.249738 3.228818 6.308114 1.102998 5.623943 5.044595 5.264403 6.663196 6.690922 6.900284 1.806802 1.793767 0.000000 7.810139 2.259170 3.804399 5.050318 4.505069 2.090580 6.020064 10.179127 3.905862 4.697288 2.487753 6.137353 3.360770 5.402803 5.829216 1.099728 8.858495 9.139450 6.064258 4.607706 6.115788 5.833140 6.446805 6.454202 0.000000 8.282455 3.561138 2.701138 5.697294 4.067408 2.128570 6.068061 9.907105 4.374066 4.701462 3.226664 6.518211 2.737435 6.380866 5.122170 1.102296 9.007825 9.046076 7.166234 5.771430 6.981064 4.874839 5.651539 5.944813 1.809889 0.000000 8.282097 3.576568 2.683119 5.704658 4.059593 2.127629 6.067108 10.190163 4.377847 4.699289 3.234736 6.521760 2.727069 6.391281 5.111530 1.102172 9.027039 9.343273 6.945013 5.793815 7.213574 4.855068 5.921181 5.661667 1.810722 1.786318 0.000000 2.458825 7.067008 7.078494 4.145780 4.773422 6.634794 2.560025 2.795347 4.714176 3.913334 6.129142 2.780241 6.140416 5.177482 4.654148 8.110913 1.102152 2.201715 5.183661 6.126181 5.350026 5.721882 4.425451 4.146270 8.515951 8.606239 8.481025 0.000000 2.425445 8.119183 8.759313 5.006285 6.420177 8.078631 4.025753 2.831502 5.925830 5.397758 7.357095 3.722354 7.749583 5.647498 6.400528 9.549873 1.104364 2.215463 5.507142 6.717144 5.550586 7.479199 6.065547 5.949068 9.826570 10.055999 10.005650 1.808964 0.000000 3.063366 7.983698 8.555459 5.076411 6.322602 7.902472 4.159673 2.107817 5.882039 5.375399 7.230666 3.937264 7.580996 5.733066 6.326701 9.326136 2.187132 1.105135 6.034880 6.706266 5.288066 7.357548 5.646981 6.284061 9.610708 9.586724 9.991341 3.109008 2.549671 0.000000 3.053222 6.894965 6.844640 4.206278 4.658288 6.421316 2.767812 2.102484 4.648489 3.886304 5.967713 3.040500 5.939726 5.236937 4.583882 7.848437 2.171572 1.103434 5.702714 6.083679 5.041114 5.595593 3.875383 4.641976 8.261415 8.060869 8.467319 2.526067 3.106940 1.779892 0.000000 4.637165 8.842814 7.819552 6.157275 5.768620 7.972001 4.195537 1.021922 6.448438 5.360542 7.774537 4.832352 7.157170 7.298538 5.089423 9.400247 2.870286 2.122845 7.565224 8.182186 7.249660 5.974298 4.359647 4.787630 9.984765 9.610338 9.819948 2.753137 3.306940 3.000325 2.428552 0.000000 4.644062 9.692809 9.304104 6.764779 7.134223 9.169764 5.185321 1.021996 7.359815 6.484384 8.752702 5.422497 8.523584 7.656308 6.647367 10.627412 2.872654 2.128941 7.812710 8.646352 7.428046 7.592363 5.938406 6.332422 11.094459 10.884886 11.117599 3.262211 2.794423 2.454390 3.001947 1.711631 0.000000 0.6278415 0.2325304 0.1749854 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= 207 207 207 207 208 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 51143 LenC2= 8959 LenP2D= 28486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.37D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 209 209 209 209 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1210.80539632450 -1210.46496391693 0.340432407563 -1211.09768112924 -0.632717212304 -1211.18758154979 -0.089900420555 -1211.22417820972 -0.036596659929 -1211.23149618592 -0.007317976200 -1211.23247442895 -0.000978243027 -1211.23254576234 -0.000071333393 -1211.23256212985 -0.000016367511 -1211.23257321509 -0.000011085232 -1211.23256990154 0.000003313548 -1211.23257394273 -0.000004041197 -1211.23257387325 0.000000069487 -1211.23257398651 -0.000000113265 -1211.23257399017 -0.000000003658 -1211.23257399030 -0.000000000133 -1211.23257399032 -0.000000000018 -1211.23257399034 -0.000000000018 -1211.23257399 18 1.207760492814e+03 -5.801519646536e+03 1.903788126471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340116. IVT= 164240 IEndB= 164240 NGot= 4160749568 MDV= 3875661073 LenX= 3875661073 LenY= 3875613108 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.94874260e+00 -3.26574990e-01 -5.57656569e-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 16 8 8 7 7 7 7 7 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 0.024921683 -0.038126413 -0.000977793 -0.029458371 -0.056655762 0.000015101 -0.025095648 0.023580329 0.000011414 0.023322817 -0.024509465 0.003121020 -0.009579024 -0.007075736 0.000018660 0.005524898 0.002755556 -0.000170348 -0.000068447 0.045371315 -0.000334552 0.003575582 0.011631550 0.001568905 -0.021697253 0.000161542 -0.000263571 -0.008671106 0.033226870 -0.000171035 0.026225963 0.040905986 0.000275375 0.000465033 -0.012553389 0.000015433 0.022090957 -0.027172718 -0.000105817 -0.005772010 -0.007485867 0.000112942 0.003204580 0.004340747 0.000144049 -0.011601315 0.012000108 0.000166397 0.002443653 0.020515050 0.002812287 -0.000319985 -0.009048424 -0.000420925 0.008532880 0.001121204 0.000064956 -0.004608407 -0.005683389 0.000067598 -0.002660396 -0.008640600 -0.002778373 -0.007117273 -0.002000619 -0.000005601 0.005532745 0.002644556 -0.003250995 0.005531171 0.002644904 0.003189345 0.007722935 -0.005341736 0.000011308 -0.005533515 0.002303673 -0.003692190 -0.005567764 0.002166993 0.003622426 -0.002852061 0.003168902 -0.003666053 -0.000292550 0.002836827 0.002346017 -0.000025001 -0.003775133 0.005164411 -0.004163595 -0.014747145 -0.007942565 -0.005004670 0.010318281 -0.005826417 0.010993497 0.001122004 0.006878591 0.056655762 0.013657214 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1211.26082552584 -1211.26083540760 -0.000009881769 -1211.26083532172 0.000000085881 -1211.26083543319 -0.000000111466 -1211.26083543781 -0.000000004623 -1211.26083544003 -0.000000002215 -1211.26083544015 -0.000000000121 -1211.26083544014 0.000000000011 -1211.26083544013 0.000000000009 -1211.26083544 9 1.206522040366e+03 -5.798944172584e+03 1.903301059680e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340116. IVT= 164240 IEndB= 164240 NGot= 4160749568 MDV= 3875661073 LenX= 3875661073 LenY= 3875613108 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= 23871 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.116048 -18.746038 -18.743849 -14.084004 -14.068303 -14.058569 -14.015104 -13.986643 -10.040608 -10.020475 -10.004650 -9.988368 -9.955267 -9.945599 -9.940137 -9.935020 -9.934736 -9.921803 -7.717199 -5.740558 -5.734937 -5.726744 -0.986635 -0.967210 -0.951251 -0.896362 -0.858414 -0.836329 -0.813601 -0.758246 -0.719099 -0.675294 -0.672624 -0.652140 -0.641409 -0.594362 -0.586194 -0.562408 -0.533249 -0.522097 -0.488604 -0.469875 -0.461825 -0.456612 -0.431103 -0.429280 -0.415713 -0.408621 -0.406554 -0.406018 -0.387245 -0.381656 -0.376736 -0.374989 -0.366929 -0.357674 -0.354307 -0.347501 -0.344837 -0.342405 -0.321433 -0.309811 -0.292736 -0.265025 -0.255248 -0.238220 -0.232609 -0.228722 -0.214583 -0.193870 -0.184967 -0.070138 -0.028123 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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 0.74105 1.22733 0.97815 1.00704 1.08527 0.83904 1.78856 1.79661 1.81001 0.21208 0.21105 0.20923 0.57789 0.67784 0.84548 0.29428 0.55063 0.91815 1.13252 0.85919 0.97045 0.87015 1.24703 1.06860 1.06060 0.40604 0.27266 0.40081 1.13251 0.85919 0.97175 0.85987 1.19435 1.11857 1.06995 0.35682 0.30473 0.40238 1.15918 0.83101 0.82625 0.71971 0.96439 0.98560 1.13333 0.06742 0.07324 0.39472 1.15913 0.83109 0.82126 0.70751 0.96510 0.97340 1.16529 0.05037 0.08239 0.40847 1.15926 0.83099 0.82702 0.71951 0.97271 0.95171 1.14115 0.13431 0.04891 0.43433 1.15973 0.83030 0.87751 0.77272 0.97305 1.02418 0.93251 0.06389 0.10575 0.31872 1.15924 0.83132 0.82959 0.72807 0.94211 0.93039 1.22149 0.15546 0.17948 0.57710 1.17412 0.81406 0.74497 0.32018 0.87979 0.85240 0.92706 -0.04426 -0.02528 0.23996 1.17424 0.81404 0.76522 0.29674 0.86905 0.88823 0.84876 -0.01628 0.05349 0.20472 1.17447 0.81395 0.78442 0.21685 0.89656 0.83515 0.77635 0.12566 0.05386 0.16885 1.17436 0.81417 0.76937 0.48320 0.85526 0.85476 0.84866 -0.02427 0.15532 0.23219 1.17443 0.81439 0.78564 0.16010 0.84544 0.85631 0.80387 0.10110 0.08832 0.16426 1.17421 0.81437 0.73376 0.73263 1.00254 0.73473 0.96503 0.21483 0.07363 0.19916 1.17423 0.81436 0.73550 0.70846 0.95122 0.78062 0.96365 0.16952 0.10998 0.21094 1.17424 0.81434 0.73560 0.70233 0.73752 0.99475 0.96026 0.07020 0.19378 0.21786 1.17449 0.81403 0.73397 0.76755 0.88425 0.79602 0.92113 0.19472 0.15647 0.16132 1.17435 0.81435 0.73368 0.58974 0.92148 0.83055 0.87097 0.21107 0.11056 0.08601 0.50855 0.24487 0.50068 0.19892 0.50837 0.24484 0.50289 0.22264 0.50951 0.24726 0.50952 0.24719 0.50392 0.22732 0.50861 0.24178 0.50854 0.24169 0.50493 0.21323 0.50937 0.24932 0.51370 0.26367 0.51240 0.23405 0.50050 0.22032 0.50131 0.22570 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 S O O N N N N N 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 0.230302 -0.288042 -0.270131 -0.154848 -0.164003 -0.219903 -0.058356 -0.554254 0.116989 0.101794 0.153873 -0.163014 0.206139 -0.644910 -0.618467 -0.600873 -0.603960 -0.342763 0.246580 0.300406 0.246788 0.274478 0.243231 0.243289 0.268763 0.249618 0.249768 0.281836 0.241315 0.222637 0.253548 0.279184 0.272985 0.00000 1.84789870e+00 -8.26860942e-02 5.44030783e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6969 -0.2102 1.3828 4.9007 -107.5386 -114.7013 -116.5856 3.6147 5.7712 3.0506 5.4032 -1.7594 -3.6437 3.6147 5.7712 3.0506 -19.5656 38.2435 -15.1868 16.4712 16.4943 31.4181 -59.7972 9.7677 6.3682 13.1488 -4798.2612 -1947.8904 -298.2087 235.1708 117.6966 163.5124 128.0123 -72.6103 133.7406 -1440.0870 -1060.1688 -398.1856 137.2292 -24.0239 3.3582 0 -1211.2608354 3.231E-9 2.081E-5 4.0171376,-1.3081069,-2.7090306,2.6874137,4.2907516,2.2680685 C01 [X(C10H15N5O2S1)] 1.8478987 -0.0826861 0.5440308 @ 0.000040649 0.000003112 -0.000010736 -0.000006131 0.000012060 -0.000009640 -0.000015669 0.000036299 -0.000005455 0.000046619 0.000005018 0.000046424 0.000004017 -0.000014042 -0.000002807 -0.000000508 0.000052478 -0.000007668 0.000026491 -0.000002058 0.000011792 -0.000036994 -0.000024829 -0.000008333 -0.000031424 0.000016059 -0.000048727 -0.000025207 0.000000212 -0.000015719 0.000027093 -0.000030331 0.000027234 -0.000084271 -0.000023154 -0.000014185 0.000016502 -0.000058829 0.000015064 0.000012191 0.000017280 -0.000056701 0.000008466 0.000026015 0.000000032 -0.000016524 -0.000004779 -0.000011619 -0.000016179 -0.000006039 -0.000002900 0.000033594 0.000003920 0.000003429 -0.000016365 -0.000013796 0.000002444 -0.000002608 0.000006251 0.000010017 0.000000536 0.000004285 0.000002073 0.000000848 -0.000004656 0.000004337 0.000003427 -0.000006500 0.000009483 -0.000002158 -0.000002764 0.000005131 0.000001390 0.000003932 -0.000005002 0.000006043 0.000009361 0.000002651 0.000000884 -0.000002325 -0.000000858 -0.000003699 -0.000022977 0.000008465 0.000019502 0.000015341 0.000009508 -0.000006692 -0.000018633 0.000011907 -0.000005590 0.000011625 0.000005701 0.000020775 0.000005853 0.000009246 0.000000992 0.000006610 0.000015411 254.20429999999988 AuxInfo=1/0/N:14,15,16,18,17,9,10,11,12,13,8,7,4,5,6,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,16.1,17.1/rA:33SO1O1NNNN2NC3C3C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s7s9;s2s6s9;s1s4s7;s3s5s6;s4;s5;s6;s1;s8s17;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000022994 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H15N5O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.20429999999988 0 1 AuxInfo=1/0/N:14,15,16,18,17,9,10,11,12,13,8,7,4,5,6,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,16.1,17.1/rA:33SO1O1NNNN2NC3C3C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s7s9;s2s6s9;s1s4s7;s3s5s6;s4;s5;s6;s1;s8s17;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21989.inp" -scrdir="/scratch/" chk=000022994-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000022994 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 32 16 16 14 14 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000135 0.000039 0.099955 0.029439 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.013546e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1477.8602640813 218 504 218 71 71 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 33 33 33 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 0 254.20429999999988 AuxInfo=1/0/N:14,15,16,18,17,9,10,11,12,13,8,7,4,5,6,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,16.1,17.1/rA:33SO1O1NNNN2NC3C3C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s7s9;s2s6s9;s1s4s7;s3s5s6;s4;s5;s6;s1;s8s17;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.902720 0.000000 7.515115 4.718687 0.000000 2.785063 3.130809 5.466307 0.000000 5.230538 4.200503 2.347219 3.566809 0.000000 6.306718 2.374288 2.344858 3.759514 2.415972 0.000000 2.822588 4.736491 4.814317 2.292722 2.474272 4.119580 0.000000 4.226669 8.861122 8.338029 6.038567 6.194664 8.240649 4.351677 0.000000 3.966218 2.425542 4.093209 1.410441 2.437800 2.376881 2.311824 6.519974 0.000000 3.927295 3.694846 3.589222 2.236387 1.386212 2.741846 1.386783 5.594817 1.403745 0.000000 5.327434 1.273136 3.699179 2.592924 2.928572 1.442472 3.679925 7.883379 1.436876 2.503015 0.000000 1.798626 4.420794 5.750211 1.386960 3.519529 4.527442 1.364793 4.717693 2.236647 2.166057 3.653526 0.000000 6.339473 3.707515 1.264451 4.203856 1.417171 1.423102 3.739498 7.570207 2.829083 2.424610 2.565320 4.553887 0.000000 3.234264 3.186073 6.634789 1.472712 4.948564 4.629626 3.713459 7.032634 2.576220 3.674107 3.236977 2.561706 5.378083 0.000000 5.756657 5.675065 2.824417 4.704834 1.474571 3.777091 2.963604 5.716317 3.787019 2.486202 4.403055 4.274166 2.499370 6.157428 0.000000 7.714318 2.810390 2.726318 5.062152 3.745306 1.481152 5.600731 9.685439 3.749267 4.221902 2.501616 5.957852 2.453281 5.699493 4.952601 0.000000 1.912022 7.232979 7.720496 4.161842 5.379083 7.067987 2.988029 2.507558 4.967962 4.367723 6.404512 2.813766 6.710541 4.989026 5.397695 8.544261 0.000000 2.892347 7.643775 7.775075 4.736704 5.521567 7.308808 3.393342 1.467032 5.381317 4.670868 6.765324 3.460462 6.849672 5.629618 5.392051 8.762393 1.548727 0.000000 3.195550 3.873783 7.280991 2.125734 5.543211 5.323219 4.128329 7.292657 3.273985 4.252450 3.961589 2.911963 6.032662 1.104127 6.682154 6.379744 5.019084 5.917572 0.000000 4.314274 2.348586 6.428943 2.092461 5.086115 4.224734 4.366781 7.969208 2.654667 3.983301 2.782479 3.413681 5.219307 1.100759 6.434220 5.070762 6.013025 6.584399 1.801284 0.000000 3.156580 3.917547 7.310220 2.123165 5.558696 5.359733 4.117312 6.845608 3.294733 4.261623 3.998149 2.888831 6.060274 1.103954 6.689425 6.423634 4.940827 5.390538 1.798615 1.803270 0.000000 6.840875 6.094769 2.304189 5.600982 2.087778 3.927790 4.031658 6.661386 4.525554 3.366591 4.856862 5.308392 2.511934 7.016535 1.099655 4.839322 6.486287 6.428832 7.569538 7.171750 7.585992 0.000000 5.596057 6.142241 3.571146 4.870124 2.124324 4.401855 2.959112 4.967914 4.129121 2.802694 4.888802 4.271063 3.218090 6.321710 1.103259 5.611080 5.041279 4.744395 6.920097 6.691487 6.682682 1.805516 0.000000 5.563230 6.144418 3.589528 4.856472 2.123083 4.409572 2.935047 5.490401 4.120552 2.789365 4.889642 4.249738 3.228819 6.308113 1.102998 5.623944 5.044595 5.264403 6.663196 6.690922 6.900284 1.806802 1.793768 0.000000 7.810138 2.259169 3.804399 5.050319 4.505069 2.090580 6.020064 10.179127 3.905862 4.697288 2.487752 6.137353 3.360770 5.402802 5.829217 1.099728 8.858496 9.139450 6.064259 4.607706 6.115788 5.833140 6.446805 6.454203 0.000000 8.282455 3.561137 2.701137 5.697295 4.067408 2.128570 6.068061 9.907105 4.374066 4.701462 3.226664 6.518211 2.737435 6.380866 5.122170 1.102296 9.007826 9.046076 7.166234 5.771430 6.981064 4.874839 5.651539 5.944813 1.809889 0.000000 8.282096 3.576567 2.683118 5.704658 4.059592 2.127629 6.067107 10.190162 4.377846 4.699289 3.234736 6.521759 2.727069 6.391280 5.111530 1.102172 9.027039 9.343273 6.945013 5.793814 7.213574 4.855068 5.921181 5.661668 1.810722 1.786317 0.000000 2.458825 7.067008 7.078494 4.145780 4.773422 6.634793 2.560025 2.795347 4.714175 3.913334 6.129142 2.780241 6.140415 5.177481 4.654148 8.110913 1.102152 2.201715 5.183661 6.126181 5.350025 5.721881 4.425450 4.146270 8.515951 8.606239 8.481024 0.000000 2.425446 8.119184 8.759314 5.006285 6.420177 8.078631 4.025754 2.831502 5.925830 5.397758 7.357096 3.722355 7.749583 5.647498 6.400528 9.549873 1.104364 2.215464 5.507142 6.717144 5.550586 7.479199 6.065547 5.949068 9.826570 10.056000 10.005650 1.808965 0.000000 3.063366 7.983698 8.555459 5.076410 6.322602 7.902472 4.159673 2.107817 5.882039 5.375399 7.230666 3.937263 7.580996 5.733066 6.326701 9.326135 2.187131 1.105135 6.034880 6.706265 5.288065 7.357547 5.646981 6.284061 9.610708 9.586724 9.991340 3.109007 2.549671 0.000000 3.053222 6.894966 6.844640 4.206279 4.658288 6.421316 2.767812 2.102484 4.648490 3.886305 5.967713 3.040501 5.939726 5.236937 4.583882 7.848437 2.171572 1.103433 5.702714 6.083679 5.041114 5.595593 3.875382 4.641976 8.261415 8.060870 8.467319 2.526067 3.106940 1.779891 0.000000 4.637165 8.842815 7.819553 6.157275 5.768620 7.972001 4.195537 1.021921 6.448438 5.360542 7.774537 4.832352 7.157170 7.298538 5.089424 9.400248 2.870285 2.122845 7.565224 8.182186 7.249659 5.974298 4.359647 4.787630 9.984765 9.610339 9.819948 2.753137 3.306940 3.000324 2.428551 0.000000 4.644062 9.692809 9.304104 6.764778 7.134223 9.169764 5.185321 1.021996 7.359814 6.484384 8.752701 5.422497 8.523583 7.656308 6.647367 10.627412 2.872653 2.128941 7.812709 8.646352 7.428045 7.592363 5.938406 6.332421 11.094459 10.884886 11.117599 3.262211 2.794423 2.454389 3.001946 1.711631 0.000000 C10H15N5O2S 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 0 254.20429999999988 AuxInfo=1/0/N:14,15,16,18,17,9,10,11,12,13,8,7,4,5,6,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,16.1,17.1/rA:33SO1O1NNNN2NC3C3C3C3C3CCCCCHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s7s9;s2s6s9;s1s4s7;s3s5s6;s4;s5;s6;s1;s8s17;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6278416 0.2325304 0.1749854 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= 10153 NPrTT= 51143 LenC2= 8959 LenP2D= 28486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.37D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 209 209 209 209 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1210.83025580670 -1209.65876499307 1.171490813635 -1210.52740457276 -0.868639579696 -1211.18885928881 -0.661454716047 -1211.20421330157 -0.015354012759 -1211.25692938506 -0.052716083492 -1211.25971623910 -0.002786854034 -1211.26063960135 -0.000923362252 -1211.26074198746 -0.000102386108 -1211.26076279395 -0.000020806490 -1211.26076475152 -0.000001957578 -1211.26082034429 -0.000055592761 -1211.26082031454 0.000000029749 -1211.26082063586 -0.000000321326 -1211.26082079206 -0.000000156195 -1211.26082086253 -0.000000070472 -1211.26082086574 -0.000000003213 -1211.26082086580 -0.000000000059 -1211.26082086585 -0.000000000051 -1211.26082086587 -0.000000000020 -1211.26082087 20 1.206522264810e+03 -5.798944850466e+03 1.903301500709e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340476. IVT= 164600 IEndB= 164600 NGot= 4160749568 MDV= 3875660713 LenX= 3875660713 LenY= 3875612748 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 4160749016 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185735. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 4.98D+02 1.22D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.92D+02 2.68D+00. 99 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 6.82D-01 1.14D-01. 99 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 2.99D-04 1.70D-03. 73 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 6.11D-08 2.66D-05. 16 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 6.47D-12 2.82D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.13D-15 4.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 487 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.418 -3.087 190.485 7.116 -3.034 92.425 429.924 -15.340 400.145 23.456 -15.677 148.511 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1647.500S 2017-04-28T07:22:25.000+02:00 -88.11604 -18.74604 -18.74384 -14.08400 -14.06830 -14.05855 -14.01510 -13.98665 -10.04059 -10.02047 -10.00464 -9.98837 -9.95527 -9.94560 -9.94013 -9.93502 -9.93474 -9.92180 -7.71719 -5.74055 -5.73492 -5.72673 -0.98663 -0.96720 -0.95125 -0.89636 -0.85841 -0.83633 -0.81361 -0.75824 -0.71910 -0.67529 -0.67262 -0.65214 -0.64141 -0.59436 -0.58619 -0.56241 -0.53325 -0.52209 -0.48860 -0.46988 -0.46182 -0.45661 -0.43110 -0.42928 -0.41571 -0.40862 -0.40655 -0.40602 -0.38724 -0.38165 -0.37673 -0.37499 -0.36693 -0.35768 -0.35431 -0.34750 -0.34484 -0.34240 -0.32143 -0.30981 -0.29274 -0.26502 -0.25524 -0.23821 -0.23260 -0.22872 -0.21458 -0.19387 -0.18497 -0.07014 -0.02812 -0.02314 -0.01250 0.00757 0.05736 0.06603 0.07394 0.07547 0.08614 0.09410 0.10189 0.10614 0.10854 0.11692 0.11951 0.12959 0.14299 0.14707 0.15782 0.15981 0.16483 0.16946 0.17384 0.17738 0.17962 0.18555 0.19578 0.19771 0.19845 0.20433 0.21426 0.21897 0.22718 0.23906 0.24230 0.25258 0.25863 0.26504 0.26831 0.27915 0.28472 0.29583 0.30046 0.30547 0.31390 0.32369 0.32693 0.32802 0.33817 0.35218 0.35924 0.36465 0.37942 0.38744 0.39472 0.41004 0.41742 0.42339 0.42749 0.44436 0.46390 0.47584 0.47872 0.48534 0.49227 0.50956 0.52660 0.53892 0.55676 0.56998 0.58170 0.59235 0.61544 0.62059 0.63304 0.65178 0.66220 0.68369 0.70243 0.71820 0.73097 0.77165 0.77918 0.78243 0.79726 0.81799 0.83014 0.84998 0.87420 0.88187 0.88856 0.89698 0.91480 0.93018 0.93756 0.95216 0.96016 0.97682 0.98723 1.01950 1.04184 1.05046 1.05729 1.06405 1.07677 1.08542 1.09031 1.10100 1.11786 1.14989 1.16363 1.17177 1.17865 1.22611 1.25843 1.26625 1.27264 1.39071 1.42891 1.44545 1.45229 1.54569 1.67793 1.71465 5.11208 5.13307 5.23535 7.46385 22.33442 22.39219 22.46481 22.49025 22.53180 22.55144 22.56281 22.59793 22.60891 22.70148 31.44185 31.46880 31.48843 31.49904 31.57129 41.55157 41.56314 191.72671 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 S O O N N N N N 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 0.230390 -0.287949 -0.270247 -0.154713 -0.164215 -0.219744 -0.058443 -0.554267 0.116839 0.101799 0.153672 -0.163057 0.206440 -0.644949 -0.618340 -0.600919 -0.603965 -0.342813 0.246598 0.300429 0.246780 0.274440 0.243224 0.243281 0.268794 0.249604 0.249762 0.281840 0.241309 0.222668 0.253564 0.279191 0.272997 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 S O O N N N N N C C C C C C C C C C 0.230390 -0.287949 -0.270247 -0.154713 -0.164215 -0.219744 -0.058443 -0.002080 0.116839 0.101799 0.153672 -0.163057 0.206440 0.148858 0.142605 0.167241 -0.080815 0.133419 0.00000 -1.86827067e+00 -5.20633348e-02 -4.73758310e-01 2.52417850e+02 -3.08693082e+00 1.90484773e+02 7.11589405e+00 -3.03419607e+00 9.24253894e+01 -5.3898 -0.0018 -0.0005 -0.0002 4.3657 7.5726 22.7381 44.0882 69.6178 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4958 44.0849 69.6147 81.5407 93.3650 107.6064 110.9518 121.8935 127.3248 129.3698 136.9581 197.7434 216.6235 227.0910 236.2113 242.4453 285.4220 302.0864 305.9606 340.9138 361.6337 368.7722 377.0317 390.0609 424.5258 472.2783 482.1790 501.5674 584.7213 629.5457 652.7126 664.8751 672.0123 702.7501 729.8551 731.6792 737.6428 779.7819 925.9991 928.0555 958.6612 1013.5680 1022.4343 1050.0512 1093.3921 1097.7277 1115.3865 1128.4366 1129.9185 1132.6441 1191.2367 1209.0801 1228.7489 1241.0739 1264.4922 1269.5107 1298.2162 1321.4483 1330.8442 1342.3932 1347.9364 1388.3687 1414.1276 1419.3988 1427.5490 1455.5038 1463.3607 1471.0522 1474.9635 1478.1553 1479.7513 1482.3320 1486.7923 1500.4695 1571.2918 1614.3701 1637.8539 1647.1020 2992.4410 3004.1611 3011.9167 3014.3756 3029.5194 3077.8223 3083.8166 3092.6272 3103.7560 3117.5839 3118.0553 3136.8207 3138.1413 3491.4394 3623.5718 5.2389 4.7742 4.4282 2.3171 1.7627 1.1475 1.6345 3.0588 1.1844 3.8842 2.1792 4.0318 5.3059 3.5197 5.0614 3.2759 3.0750 1.0618 6.0972 4.3044 4.4188 7.9927 5.3413 8.4615 7.0916 5.1435 1.6079 7.4392 5.7627 10.1967 5.9940 8.1563 11.5100 11.2683 5.0863 1.2115 10.1850 5.6251 1.3287 2.8939 5.5074 5.1826 3.1082 3.1441 1.1796 4.3223 1.9730 1.3011 1.3030 1.2980 3.1838 5.6698 2.6745 1.2269 5.5998 1.3057 6.8598 2.5379 1.6690 2.2456 1.6987 2.8924 1.2913 1.0971 1.2590 1.8165 1.0853 1.3299 1.0480 1.0777 1.0475 1.1079 1.0473 2.1697 7.8813 10.6413 1.0962 9.5758 1.0334 1.0337 1.0328 1.0612 1.0584 1.1031 1.1025 1.1025 1.1022 1.1026 1.1085 1.1008 1.1023 1.0443 1.0999 0.0016 0.0055 0.0126 0.0091 0.0091 0.0078 0.0119 0.0268 0.0113 0.0383 0.0241 0.0929 0.1467 0.1069 0.1664 0.1134 0.1476 0.0571 0.3363 0.2947 0.3405 0.6404 0.4474 0.7585 0.7530 0.6759 0.2203 1.1026 1.1608 2.3810 1.5046 2.1243 3.0625 3.2788 1.5963 0.3821 3.2652 2.0152 0.6713 1.4686 2.9821 3.1369 1.9144 2.0425 0.8309 3.0687 1.4462 0.9761 0.9802 0.9811 2.6619 4.8835 2.3791 1.1134 5.2754 1.2398 6.8117 2.6111 1.7416 2.3842 1.8185 3.2849 1.5215 1.3023 1.5117 2.2673 1.3693 1.6956 1.3434 1.3873 1.3514 1.4343 1.3641 2.8781 11.4646 16.3399 1.7326 15.3062 5.4523 5.4966 5.5202 5.6810 5.7235 6.1566 6.1774 6.2128 6.2558 6.3143 6.3498 6.3818 6.3959 7.5006 8.5089 0.2794 0.1538 0.2523 1.6839 2.7647 0.7203 1.3051 1.7129 0.2748 0.0849 13.7686 4.8405 5.0238 10.5998 1.1054 1.6044 4.2090 43.8184 0.3426 10.7365 7.4734 0.3957 7.9903 33.8256 3.1460 31.7850 347.7115 17.5859 3.7043 1.9065 68.1150 5.4838 0.2349 6.2552 9.9217 15.4552 14.4676 0.4035 0.2971 7.1146 37.7316 13.2652 71.6053 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