Gaussian 09 GINC-KIMIK2035 CBGUSER 000266143 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 393.11959999999976 0 1 AuxInfo=1/0/N:26,24,20,15,17,18,27,12,13,14,25,21,19,22,11,16,23,1,2,10,8,9,6,7,5,3,4/E:(5,6)(8,9)(18,19)(26,27)/CRV:1.3,2.3,3.3,4.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,25.1,26.1,27.1/rA:44ClClO1O1O1NNN2NN2C3CCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;;s8;;s6;s6;s6;s11;s11;s7s14;s1s12;s2s13;s16;s15s19;s8s19;;s5s9s22;s22;s10s22;s24;s10s26;s12;s12;s13;s13;s14;s15;s17;s17;s18;s18;s20;s21;s9;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14952.inp" -scrdir="/scratch/" chk=000266143.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000266143 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 35 35 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 3 3 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 22 22 22 24 24 25 26 26 27 17 18 7 7 23 11 12 13 16 9 21 23 40 25 27 14 15 17 28 29 18 30 31 16 32 20 33 19 34 35 36 37 20 21 38 39 23 24 25 26 41 42 27 43 44 1.7846 1.7882 1.2218 1.2195 1.2046 1.4127 1.4834 1.4879 1.4903 1.3666 1.3065 1.4317 1.0288 1.3558 1.3595 1.4101 1.4203 1.5327 1.1163 1.1178 1.5327 1.1146 1.1159 1.4002 1.0954 1.3852 1.0913 1.4046 1.1057 1.1082 1.1064 1.1068 1.414 1.4736 1.0977 1.106 1.496 1.4022 1.4083 1.3961 1.0928 1.0984 1.4054 1.0886 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 3 3 4 9 8 8 23 25 6 6 14 6 6 6 17 17 28 6 6 6 18 18 30 11 11 16 11 11 20 7 7 14 1 1 1 12 12 34 2 2 2 13 13 36 16 16 20 15 15 19 8 8 19 23 23 24 5 5 9 22 22 26 10 10 22 24 24 27 10 10 26 6 6 6 7 7 7 8 9 9 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 12 13 13 4 16 16 21 23 40 40 27 14 15 15 17 28 29 28 29 29 18 30 31 30 31 31 16 32 32 20 33 33 14 19 19 12 34 35 34 35 35 13 36 37 36 37 37 20 21 21 19 38 38 19 39 39 24 25 25 9 22 22 26 41 41 22 42 42 27 43 43 26 44 44 119.7744 119.4662 114.9106 124.1466 118.6965 117.1535 119.2934 118.1408 121.688 120.1681 118.307 120.7168 120.9322 118.1975 112.8609 108.4514 109.1749 110.4869 110.2335 105.3409 108.0987 110.8922 111.9633 109.9918 110.5001 105.3967 120.2549 120.9569 118.7882 120.6252 120.471 118.9037 115.581 122.5011 121.9121 107.8903 108.0271 108.0808 112.5932 112.2821 107.7991 107.8443 108.2576 108.2781 112.1476 112.3875 107.7883 117.233 122.7468 120.0199 121.7714 119.5954 118.6315 117.8063 126.5135 115.6802 119.3346 121.6029 118.9916 123.8432 124.9262 111.2196 118.9914 120.2376 120.7701 122.247 116.2003 121.5505 118.7599 120.7532 120.4858 122.6928 115.8867 121.4202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 13 11 11 11 13 13 13 11 11 11 12 12 12 3 3 4 4 21 21 9 9 8 8 40 40 27 27 25 25 6 6 15 15 6 6 14 14 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 11 11 32 32 11 11 33 33 7 7 14 14 16 16 21 21 16 16 20 20 24 24 25 25 23 23 25 25 23 23 24 24 22 22 41 41 24 24 43 43 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 26 26 26 26 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 9 9 21 21 23 23 23 23 25 25 27 27 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 14 15 14 15 17 28 29 17 28 29 18 30 31 18 30 31 14 19 14 19 23 40 19 39 5 22 5 22 22 42 26 44 16 32 16 32 20 33 20 33 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 37 7 19 7 19 19 38 19 38 20 21 20 21 15 38 15 38 8 39 8 39 5 9 5 9 26 41 26 41 10 42 10 42 27 43 27 43 10 44 10 44 16.5069 -168.0771 168.222 -16.362 73.1256 -164.117 -49.83 -79.8172 42.9402 157.2272 97.4826 -141.8705 -24.4603 -109.4853 11.1616 128.5718 154.4802 -26.3861 -24.8744 154.2594 176.8916 -2.4642 179.7199 -0.3468 -4.6711 176.4865 174.6947 -4.1476 0.4655 -179.0068 0.2544 -179.9338 174.7424 -5.3107 -0.7963 179.1506 -175.1687 4.9313 0.36 -179.5401 176.3726 57.2587 -64.6333 54.7586 -64.3554 173.7527 -61.2632 179.6228 57.7308 -178.8127 62.085 -59.5418 59.9803 -59.122 179.2512 -55.9738 -175.076 63.2972 179.6866 0.5473 -0.2614 -179.4008 0.3491 -179.1726 -179.7494 0.729 -178.9248 0.882 0.1548 179.9615 -0.6034 178.9226 179.5843 -0.8897 -151.0156 29.0439 28.7859 -151.1546 -56.819 122.0083 120.0883 -61.0844 178.1007 -1.5535 1.112 -178.5421 -178.0744 1.37 -1.1568 178.2876 -0.4391 179.9507 179.2132 -0.397 -0.2621 179.9364 179.3492 -0.4523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 264 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 44 44 44 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= 20910 NPrTT= 105727 LenC2= 14893 LenP2D= 44945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.28D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00319 0.00334 0.00422 0.00551 0.00690 0.00839 0.01009 0.01261 0.01437 0.01597 0.01611 0.01648 0.01734 0.01813 0.01877 0.01939 0.01983 0.02018 0.02047 0.02078 0.02084 0.02085 0.02094 0.02110 0.02132 0.02138 0.02214 0.02509 0.02596 0.04077 0.04454 0.04492 0.04626 0.05060 0.05381 0.05420 0.05472 0.05754 0.05762 0.09066 0.09165 0.09898 0.12745 0.12897 0.14498 0.15565 0.15911 0.15986 0.15999 0.16000 0.16003 0.16011 0.16036 0.16047 0.16095 0.16132 0.16188 0.19927 0.20888 0.21512 0.22023 0.22202 0.22246 0.22308 0.22488 0.22857 0.23044 0.23349 0.23506 0.23928 0.24661 0.24936 0.24999 0.25003 0.25116 0.25558 0.26143 0.26597 0.27212 0.29112 0.29289 0.30433 0.31708 0.31941 0.32100 0.32268 0.32403 0.32845 0.32937 0.32976 0.32999 0.33062 0.33244 0.33708 0.33907 0.33932 0.33988 0.34220 0.34493 0.34681 0.34725 0.34991 0.35792 0.37437 0.39478 0.40351 0.41110 0.41464 0.42936 0.43051 0.43546 0.43776 0.44824 0.45412 0.45908 0.46312 0.47887 0.51576 0.52622 0.53537 0.59591 0.68008 0.75176 0.95456 1.00192 RFO step: Lambda=-2.02577747D-08. 1 2 0.00127405 0.00000074 0.00000046 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 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 3.56291 3.56513 2.44667 2.44278 2.38088 2.65214 2.78987 2.78914 2.81858 2.60123 2.50213 2.66474 1.94963 2.57828 2.58134 2.68271 2.71302 2.91225 2.08622 2.08632 2.91207 2.08616 2.08617 2.66736 2.06195 2.63556 2.06631 2.70465 2.07917 2.07735 2.07880 2.07768 2.70351 2.77209 2.06779 2.07641 2.84464 2.68159 2.68572 2.66118 2.06861 2.07485 2.67546 2.06750 2.07046 2.12112 2.11958 2.04247 2.13543 2.08514 2.06262 2.03821 2.09839 2.10227 2.08097 2.04853 2.11949 2.12298 2.04072 1.94149 1.90063 1.93605 1.90240 1.92107 1.86000 1.94078 1.90109 1.93689 1.90314 1.92111 1.85863 2.11630 2.13500 2.03187 2.11187 2.10984 2.06147 1.99485 2.14896 2.13935 1.90197 1.84989 1.85060 1.95784 1.96817 1.92811 1.90170 1.85099 1.85038 1.95937 1.96719 1.92700 2.00701 2.20981 2.06636 2.15108 2.09452 2.03756 2.06762 2.15277 2.06280 2.05410 2.17253 2.05560 2.15052 2.13516 1.99733 2.08056 2.07132 2.13127 2.15865 2.00088 2.12295 2.07185 2.11436 2.09697 2.15044 2.02054 2.11218 -0.04521 3.09599 3.09239 -0.04960 1.48340 -2.70279 -0.66115 -1.65437 0.44262 2.48426 1.47853 -2.70690 -0.66616 -1.66688 0.43087 2.47161 3.10718 -0.04260 -0.03340 3.10001 3.09213 0.01094 3.13916 -0.00444 -0.07893 3.08219 3.00299 -0.11906 0.01006 -3.09155 0.02120 -3.12877 3.13389 -0.01229 -0.00732 3.12968 -3.14005 -0.00284 0.00117 3.13837 3.10303 1.06015 -1.13022 1.00709 -1.03579 3.05703 -1.02702 -3.06989 1.02292 -3.14016 1.09806 -1.09126 1.04648 -0.99848 3.09539 -0.98642 -3.03138 1.06249 3.14064 0.00719 0.00338 -3.13007 0.00557 3.14019 -3.13175 0.00287 -3.13330 0.00800 -0.00056 3.14073 -0.00577 -3.14061 3.13610 0.00126 -3.13125 0.01225 0.01004 -3.12966 -0.36923 2.75302 2.72431 -0.43662 3.12948 -0.00464 0.03266 -3.10146 -3.13038 -0.03148 -0.03688 3.06203 -0.00448 3.13674 3.12937 -0.01260 -0.02395 3.12644 3.11801 -0.01478 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -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 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 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-0.00001 -0.00007 -0.00006 -0.00004 -0.00003 -0.00003 -0.00001 -0.00008 -0.00007 -0.00005 -0.00005 -0.00005 -0.00003 -0.00003 0.00004 -0.00007 0.00000 0.00002 0.00006 -0.00001 0.00003 -0.00011 -0.00016 -0.00019 -0.00024 0.00016 0.00012 0.00020 0.00016 -0.00015 -0.00015 -0.00020 -0.00020 -0.00018 -0.00037 -0.00023 -0.00042 0.00004 0.00001 0.00009 0.00006 -0.00003 0.00006 -0.00008 0.00001 -0.00004 -0.00002 -0.00002 0.00000 -0.00002 0.00004 -0.00004 0.00002 0.00009 0.00004 0.00002 0.00002 -0.00004 0.00000 0.00005 -0.00004 -0.00004 -0.00008 -0.00005 0.00009 0.00002 -0.00005 0.00003 0.00000 -0.00003 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00005 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00003 0.00000 0.00002 0.00000 0.00002 0.00002 0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00013 -0.00006 -0.00007 0.00002 0.00002 0.00006 -0.00009 0.00000 -0.00005 0.00000 0.00005 -0.00013 0.00004 -0.00001 0.00006 0.00000 0.00005 0.00012 -0.00002 -0.00006 0.00001 -0.00004 -0.00002 -0.00004 -0.00004 0.00008 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00003 -0.00002 0.00002 0.00000 -0.00004 -0.00003 -0.00002 0.00007 0.00004 -0.00003 0.00003 -0.00007 0.00003 -0.00002 0.00002 0.00000 -0.00002 -0.00004 0.00006 0.00004 -0.00001 -0.00003 0.00000 0.00011 -0.00011 0.00001 0.00003 -0.00004 0.00003 0.00003 -0.00006 0.00000 -0.00003 0.00003 -0.00001 -0.00003 0.00004 -0.00051 -0.00029 -0.00038 -0.00016 -0.00012 -0.00010 -0.00002 -0.00024 -0.00022 -0.00014 0.00045 0.00052 0.00045 0.00057 0.00064 0.00057 -0.00156 -0.00153 -0.00132 -0.00128 0.00009 0.00009 -0.00030 -0.00015 0.00013 0.00017 0.00014 0.00018 0.00003 0.00000 0.00000 -0.00006 0.00032 0.00034 0.00011 0.00013 -0.00046 -0.00041 -0.00025 -0.00020 -0.00015 -0.00014 -0.00015 -0.00016 -0.00015 -0.00016 -0.00025 -0.00025 -0.00025 -0.00020 -0.00019 -0.00024 -0.00026 -0.00025 -0.00030 -0.00022 -0.00021 -0.00025 0.00018 0.00014 0.00016 0.00013 0.00014 0.00021 0.00010 0.00017 -0.00029 -0.00079 -0.00025 -0.00075 0.00011 0.00004 0.00057 0.00049 0.00027 0.00013 -0.00024 -0.00038 -0.00065 -0.00069 -0.00080 -0.00084 -0.00006 -0.00013 0.00008 0.00001 0.00008 0.00011 -0.00007 -0.00004 -0.00005 -0.00003 0.00001 0.00004 0.00001 0.00007 -0.00001 0.00005 3.56300 3.56517 2.44670 2.44280 2.38084 2.65214 2.78992 2.78910 2.81854 2.60116 2.50208 2.66482 1.94964 2.57823 2.58137 2.68271 2.71299 2.91223 2.08622 2.08629 2.91206 2.08616 2.08618 2.66732 2.06197 2.63561 2.06631 2.70462 2.07917 2.07736 2.07880 2.07769 2.70346 2.77212 2.06779 2.07643 2.84464 2.68161 2.68574 2.66120 2.06861 2.07486 2.67543 2.06750 2.07046 2.12113 2.11960 2.04245 2.13556 2.08507 2.06255 2.03823 2.09841 2.10233 2.08088 2.04853 2.11944 2.12298 2.04077 1.94136 1.90067 1.93604 1.90247 1.92107 1.86004 1.94090 1.90107 1.93683 1.90314 1.92106 1.85861 2.11626 2.13497 2.03195 2.11184 2.10985 2.06149 1.99485 2.14894 2.13936 1.90201 1.84988 1.85057 1.95782 1.96819 1.92811 1.90166 1.85097 1.85036 1.95944 1.96723 1.92696 2.00704 2.20975 2.06640 2.15106 2.09454 2.03756 2.06760 2.15273 2.06286 2.05415 2.17252 2.05556 2.15052 2.13527 1.99723 2.08057 2.07136 2.13123 2.15867 2.00091 2.12290 2.07185 2.11433 2.09700 2.15043 2.02050 2.11222 -0.04572 3.09570 3.09201 -0.04976 1.48328 -2.70289 -0.66117 -1.65461 0.44241 2.48412 1.47898 -2.70638 -0.66571 -1.66631 0.43151 2.47218 3.10562 -0.04413 -0.03471 3.09872 3.09222 0.01103 3.13886 -0.00459 -0.07880 3.08237 3.00313 -0.11888 0.01009 -3.09154 0.02120 -3.12883 3.13421 -0.01195 -0.00721 3.12981 -3.14050 -0.00325 0.00092 3.13817 3.10288 1.06001 -1.13036 1.00693 -1.03594 3.05687 -1.02727 -3.07014 1.02267 -3.14036 1.09787 -1.09149 1.04622 -0.99873 3.09509 -0.98664 -3.03159 1.06223 3.14082 0.00734 0.00354 -3.12995 0.00571 3.14040 -3.13166 0.00304 -3.13358 0.00721 -0.00081 3.13998 -0.00566 -3.14057 3.13666 0.00176 -3.13097 0.01238 0.00980 -3.13004 -0.36988 2.75233 2.72352 -0.43746 3.12942 -0.00476 0.03273 -3.10145 -3.13030 -0.03137 -0.03694 3.06199 -0.00453 3.13671 3.12938 -0.01256 -0.02394 3.12651 3.11800 -0.01473 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.005966 0.001274 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.288798e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 22 22 22 24 24 25 26 26 27 17 18 7 7 23 11 12 13 16 9 21 23 40 25 27 14 15 17 28 29 18 30 31 16 32 20 33 19 34 35 36 37 20 21 38 39 23 24 25 26 41 42 27 43 44 1.8854 1.8866 1.2947 1.2927 1.2599 1.4035 1.4763 1.476 1.4915 1.3765 1.3241 1.4101 1.0317 1.3644 1.366 1.4196 1.4357 1.5411 1.104 1.104 1.541 1.1039 1.104 1.4115 1.0911 1.3947 1.0934 1.4312 1.1002 1.0993 1.1001 1.0995 1.4306 1.4669 1.0942 1.0988 1.5053 1.419 1.4212 1.4082 1.0947 1.098 1.4158 1.0941 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 3 3 4 9 8 8 23 25 6 6 14 6 6 6 17 17 28 6 6 6 18 18 30 11 11 16 11 11 20 7 7 14 1 1 1 12 12 34 2 2 2 13 13 36 16 16 20 15 15 19 8 8 19 23 23 24 5 5 9 22 22 26 10 10 22 24 24 27 10 10 26 6 6 6 7 7 7 8 9 9 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 12 13 13 4 16 16 21 23 40 40 27 14 15 15 17 28 29 28 29 29 18 30 31 30 31 31 16 32 32 20 33 33 14 19 19 12 34 35 34 35 35 13 36 37 36 37 37 20 21 21 19 38 38 19 39 39 24 25 25 9 22 22 26 41 41 22 42 42 27 43 43 26 44 44 121.5315 121.4432 117.025 122.3511 119.4695 118.1794 116.7807 120.2288 120.4511 119.2309 117.372 121.4376 121.6378 116.9247 111.2395 108.8981 110.9274 108.9997 110.0691 106.57 111.1984 108.9245 110.9756 109.0417 110.0713 106.4916 121.2553 122.3266 116.4177 121.0013 120.8849 118.1133 114.2964 123.1261 122.5757 108.9748 105.9912 106.0314 112.1762 112.7676 110.4726 108.9596 106.054 106.019 112.2634 112.7116 110.4089 114.9931 126.613 118.3938 123.2479 120.0074 116.7436 118.4657 123.3447 118.1895 117.6915 124.477 117.7769 123.2159 122.3356 114.4387 119.2074 118.6781 122.113 123.6814 114.6418 121.6362 118.7081 121.1442 120.1477 123.2112 115.7682 121.0189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 13 13 11 11 11 13 13 13 11 11 11 12 12 12 3 3 4 4 21 21 9 9 8 8 40 40 27 27 25 25 6 6 15 15 6 6 14 14 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 11 11 32 32 11 11 33 33 7 7 14 14 16 16 21 21 16 16 20 20 24 24 25 25 23 23 25 25 23 23 24 24 22 22 41 41 24 24 43 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 26 26 26 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 9 9 21 21 23 23 23 23 25 25 27 27 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 14 15 14 15 17 28 29 17 28 29 18 30 31 18 30 31 14 19 14 19 23 40 19 39 5 22 5 22 22 42 26 44 16 32 16 32 20 33 20 33 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 37 7 19 7 19 19 38 19 38 20 21 20 21 15 38 15 38 8 39 8 39 5 9 5 9 26 41 26 41 10 42 10 42 27 43 27 43 10 44 10 -2.5904 177.3869 177.1808 -2.8419 84.9926 -154.8586 -37.8813 -94.7883 25.3605 142.3378 84.7138 -155.0939 -38.1682 -95.5052 24.6872 141.6129 178.0284 -2.441 -1.9134 177.6172 177.1662 0.6268 179.8604 -0.2545 -4.5226 176.5967 172.0589 -6.8218 0.5763 -177.1327 1.2145 -179.2654 179.5589 -0.704 -0.4195 179.3176 -179.9114 -0.1629 0.067 179.8154 177.7906 60.7423 -64.7566 57.7019 -59.3463 175.1547 -58.8437 -175.8919 58.6092 -179.918 62.914 -62.5244 59.9591 -57.2089 177.3527 -56.5175 -173.6855 60.876 179.9456 0.4121 0.1936 -179.3399 0.3191 179.9198 -179.4362 0.1645 -179.5246 0.4581 -0.0323 179.9504 -0.3306 -179.9435 179.6851 0.0723 -179.4072 0.7017 0.575 -179.3161 -21.1553 157.7364 156.0916 -25.0167 179.3061 -0.2657 1.871 -177.7007 -179.3577 -1.8037 -2.1129 175.4411 -0.2568 179.7217 179.2996 -0.7218 -1.3724 179.1318 178.6488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.11959999999976 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4.567201 3.442789 5.614844 4.601451 0.000000 7.298076 7.251141 2.911929 3.712457 5.060470 4.322149 2.570274 2.399288 3.651104 7.779940 2.918704 5.247642 5.245174 2.493232 2.485906 1.431242 5.761325 5.747722 0.000000 7.333917 6.052440 4.329192 4.801163 4.896852 3.750580 3.822031 2.779969 4.156470 8.418958 2.463508 4.976315 4.321832 2.797727 1.394680 2.413592 5.618706 4.740393 1.430637 0.000000 8.642190 8.501115 2.805834 4.408787 4.114231 5.786136 3.122062 1.324071 2.300087 6.332562 4.383026 6.698170 6.655264 3.873409 3.795340 2.589340 7.156546 7.083874 1.466928 2.488882 0.000000 13.335076 11.893010 6.827185 8.916674 2.425324 10.183193 7.644332 3.738627 2.451692 2.456029 8.831212 11.291645 10.707822 8.581675 7.816330 7.336313 11.755719 10.914044 6.093866 6.449344 4.747117 0.000000 12.067865 10.390179 6.042443 7.959361 1.259906 8.762100 6.667569 2.416129 1.410117 3.850611 7.435068 9.922483 9.231944 7.304428 6.359781 6.145388 10.436575 9.424797 4.815043 5.013425 3.599610 1.505318 0.000000 14.554811 12.563544 8.156847 10.228639 2.876647 11.224985 8.949228 4.891550 3.710100 2.842061 9.909250 12.395448 11.637368 9.766576 8.803447 8.569199 12.937477 11.720870 7.277121 7.479639 5.993605 1.419034 2.502993 0.000000 13.514845 12.798657 6.622379 8.812049 3.699847 10.697196 7.596947 4.297200 2.943735 1.364365 9.311931 11.692755 11.362566 8.872201 8.447017 7.542596 12.028812 11.697243 6.456899 7.058477 5.023562 1.421223 2.589976 2.431724 0.000000 15.765041 13.970826 9.081203 11.238587 4.272960 12.549031 9.982399 6.140490 4.866388 2.447230 11.212714 13.682604 13.005869 10.988565 10.149042 9.737900 14.185080 13.109229 8.501955 8.804843 7.151617 2.438657 3.799516 1.408235 2.768990 0.000000 15.818346 14.668096 8.833721 11.057831 5.055965 12.876816 9.849752 6.414621 5.055380 1.365986 11.502780 13.919047 13.461345 11.121383 10.555225 9.799446 14.316199 13.680770 8.675201 9.174313 7.249513 2.780764 4.285690 2.429607 2.332626 1.415791 0.000000 2.932175 4.576335 7.421749 5.773353 10.646938 2.110475 6.148164 8.446082 9.786435 13.974881 3.373118 1.103978 2.571086 3.943063 4.557574 5.344527 2.168303 3.148133 6.195595 5.795023 7.652831 12.178196 10.778577 13.230192 12.646054 14.542178 14.839816 0.000000 2.959259 5.724489 5.826617 4.081186 9.871471 2.136075 4.551717 7.428576 8.698403 12.769768 2.707625 1.104031 3.375938 2.650833 4.098474 3.983480 2.182100 3.966007 5.069057 5.044709 6.460937 11.136648 9.821081 12.262120 11.479717 13.512957 13.698661 1.769982 0.000000 4.534817 2.954503 8.148856 6.949647 9.905645 2.110455 6.968221 8.113494 9.487984 13.709473 3.373020 2.568744 1.103949 4.541179 3.955957 5.799783 3.139285 2.168742 6.196525 5.341196 7.625014 11.730408 10.261156 12.679120 12.349523 14.042924 14.474677 2.314523 3.590700 0.000000 5.695810 2.938118 7.442506 6.714661 8.270580 2.136281 6.412781 6.688590 8.046618 12.235571 2.707844 3.373252 1.103955 4.081317 2.661473 5.048784 3.954039 2.181988 5.070897 3.982949 6.397576 10.185398 8.704101 11.085397 10.873880 12.457926 12.942175 3.591023 4.234246 1.768994 0.000000 4.050476 6.814164 3.832397 2.225566 8.487505 2.748969 2.539596 5.837938 7.017098 10.914994 2.205127 2.607222 4.219128 1.091138 3.447966 2.133865 2.958396 5.013280 3.447090 3.886951 4.721448 9.467259 8.249343 10.688354 9.658382 11.869601 11.924899 3.646846 2.090019 4.738463 4.663205 0.000000 6.810923 3.988112 6.183462 6.039546 6.288639 2.745136 5.383562 4.758144 6.106652 10.338547 2.206444 4.216386 2.596883 3.438995 1.093444 3.895771 5.007797 2.940713 3.453773 2.139619 4.628188 8.215809 6.721508 9.085037 8.975386 10.465617 10.988978 4.734035 4.664438 3.637357 2.083236 4.382367 0.000000 2.430697 5.674960 7.421527 5.802496 10.705849 2.786997 6.185641 8.471728 9.774394 13.758681 3.736747 2.205799 3.219422 4.172423 4.828225 5.453553 1.100248 4.580259 6.285722 5.950142 7.681401 12.129140 10.779352 13.279044 12.450999 14.548662 14.724505 2.531041 3.110381 2.721492 3.635320 3.883212 5.049816 0.000000 2.430634 6.675326 5.798799 4.081983 9.943725 2.826309 4.573275 7.458007 8.682600 12.524496 3.158883 2.212383 3.924403 2.969122 4.413848 4.113781 1.099288 5.210733 5.174813 5.231086 6.488298 11.082405 9.824499 12.317813 11.257710 13.520613 13.569136 3.104121 2.551185 3.898173 4.304127 2.450483 5.009544 1.806942 0.000000 5.670821 2.432524 8.238353 7.179072 9.780085 2.803878 7.129517 8.108132 9.446359 13.736612 3.757384 3.243650 2.206651 4.840255 4.196322 5.976986 4.594109 1.100055 6.300572 5.460878 7.659453 11.642731 10.174548 12.466839 12.389770 13.841075 14.384916 2.739346 3.674028 2.519436 3.109650 5.087402 3.883353 4.696715 5.328351 0.000000 6.648547 2.431626 7.490356 6.913602 8.064083 2.807205 6.541783 6.624027 7.939455 12.211281 3.134612 3.907596 2.211741 4.371638 2.955315 5.202649 5.193748 1.099461 5.142095 4.085570 6.381269 10.027547 8.544721 10.784350 10.864841 12.172690 12.785528 3.884540 4.287292 3.104965 2.564402 4.985911 2.440156 5.299559 5.633486 1.806228 0.000000 8.360870 6.299113 5.012031 5.784682 3.969788 4.636541 4.712895 2.370638 3.676886 7.893967 3.454571 5.951661 4.959827 3.891930 2.160763 3.400352 6.601494 5.237386 2.157069 1.094226 2.639265 5.765075 4.277545 6.685388 6.533006 8.048263 8.535155 6.704653 6.077875 5.996384 4.458300 4.980860 2.457224 6.837955 6.237255 6.054081 4.479029 0.000000 8.863324 9.421439 2.070929 4.074459 4.744933 6.426226 2.809386 2.135395 2.567179 6.043735 5.037385 7.159446 7.439863 4.248380 4.685038 2.845339 7.533463 7.908156 2.209536 3.473967 1.098788 4.843657 3.974726 6.162475 4.832859 7.174863 7.077107 8.154785 6.795543 8.366426 7.265704 4.908186 5.599884 8.152455 6.778965 8.394864 7.242137 3.732187 0.000000 11.069729 10.683507 4.246610 6.373226 3.253105 8.281569 5.119877 2.097298 1.031698 3.854316 6.881369 9.209330 9.066755 6.359875 6.150295 5.014284 9.623563 9.404123 3.976496 4.765473 2.513101 2.583285 2.115110 3.931152 2.588579 4.871639 4.794277 10.161470 8.935340 10.058463 8.710346 7.135707 6.823706 10.129143 8.890931 10.015106 8.602023 4.467159 2.312705 0.000000 14.591421 12.049987 8.560700 10.525131 2.552578 11.062006 9.235798 4.987149 4.010339 3.936278 9.801676 12.299105 11.352753 9.804063 8.609067 8.698835 12.924582 11.330791 7.346314 7.354416 6.190376 2.168598 2.670007 1.094660 3.422225 2.195527 3.440084 13.071223 12.213569 12.404597 10.780240 10.776194 8.772693 13.222970 12.383203 12.096790 10.366616 6.468227 6.524349 4.452658 0.000000 12.729743 12.536948 5.783060 7.966747 4.064899 10.139981 6.790718 3.952227 2.710932 2.077547 8.749433 11.056792 10.897513 8.202791 8.001674 6.851032 11.298796 11.343347 5.879056 6.626813 4.450857 2.205083 2.865852 3.443458 1.097964 3.864506 3.299853 12.049846 10.827318 11.847486 10.438678 8.927438 8.622320 11.743778 10.474933 12.012578 10.573260 6.239695 4.122755 2.128904 4.352319 0.000000 16.721256 14.593001 10.111512 12.254701 4.962318 13.398948 10.992736 7.063383 5.838754 3.424315 12.086021 14.568120 13.788456 11.924252 10.973740 10.702099 15.117704 13.818035 9.437684 9.657812 8.122149 3.441075 4.686021 2.184906 3.862268 1.094074 2.181136 15.395343 14.412172 14.834478 13.225148 12.827005 11.223379 15.461961 14.486150 14.557426 12.856140 8.848407 8.191364 5.904668 2.556037 4.956761 0.000000 16.803964 15.763128 9.703592 11.948896 6.136633 13.937299 10.768781 7.481005 6.114183 2.089884 12.557338 14.956014 14.543114 12.135190 11.632825 10.794816 15.330733 14.768727 9.708925 10.248512 8.269439 3.875713 5.380882 3.432960 3.306234 2.191717 1.095642 15.887608 14.714229 15.553008 14.027002 12.910750 12.079420 15.751183 14.560975 15.463875 13.872082 9.624705 8.030798 5.784533 4.367233 4.161966 2.529924 0.000000 0.2520096 0.0511880 0.0432372 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= 284 285 285 285 285 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 20910 NPrTT= 105727 LenC2= 14745 LenP2D= 44411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.07D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 284 284 284 284 285 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2075.29295841156 -2075.32717201927 -0.034213607707 -2072.78390445990 2.543267559373 -2075.51189436153 -2.727989901638 -2075.64797843897 -0.136084077440 -2075.33455220519 0.313426233783 -2075.73744626233 -0.402894057137 -2075.76772338379 -0.030277121466 -2075.76941998265 -0.001696598856 -2075.76973117248 -0.000311189828 -2075.76974828530 -0.000017112821 -2075.76975788022 -0.000009594921 -2075.76988825267 -0.000130372446 -2075.76988791167 0.000000340994 -2075.76988084300 0.000007068669 -2075.76989323014 -0.000012387141 -2075.76989591676 -0.000002686618 -2075.76989595780 -0.000000041035 -2075.76989595862 -0.000000000824 -2075.76989595872 -0.000000000098 -2075.76989595881 -0.000000000090 -2075.76989596 21 2.069141877430e+03 -9.870139741288e+03 3.230947967124e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329678 IEndB= 329678 NGot= 939524096 MDV= 939313779 LenX= 939313779 LenY= 939210938 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.90354367e-01 -1.03908771e+00 1.10594097e+00 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 17 17 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026716916 0.026760160 -0.004849508 -0.011241237 -0.035897270 -0.009367733 0.080864401 0.019706997 0.047022200 -0.063211920 0.065401220 -0.031843897 -0.021712428 -0.062598083 -0.034130206 -0.003106398 0.002030107 -0.018064811 -0.019032651 -0.071024114 -0.013377343 -0.000878973 -0.007375186 -0.003845423 0.004595335 -0.005911997 -0.005290822 0.005767521 0.009705093 -0.004551485 -0.013591730 -0.003230719 0.005354608 0.001560926 -0.003525718 0.017457807 0.003348069 0.005482655 0.001361363 -0.005330526 0.008551619 0.000008063 -0.004045555 -0.006969527 -0.002126220 -0.010931106 -0.002956384 0.001025247 0.025304315 -0.018454869 -0.004913347 0.007387732 0.022617983 0.013794448 0.019788041 0.001699047 0.005234567 0.007947600 -0.007046193 -0.004110721 -0.006997414 0.006067400 0.005691459 -0.007273388 -0.000497889 -0.001569893 0.013256853 0.064862085 0.037694806 -0.000997111 -0.009617030 0.002542964 -0.001097172 0.004629012 0.000790808 0.008671099 -0.003264935 0.002858595 0.004947314 0.004874300 -0.000958040 0.006144637 0.002012245 -0.004013028 -0.003541410 -0.004949350 -0.006332926 0.003963678 0.001224938 0.005581846 -0.004204624 0.002765660 0.004646363 0.004417372 -0.000615258 -0.000262175 0.000867980 -0.001311691 0.001336110 -0.000474347 0.000129058 0.003377081 -0.003455305 -0.002106854 0.002804978 0.001957668 0.000441951 -0.003767126 -0.001776848 0.001545505 -0.003914891 0.000023120 0.003598046 0.000356567 0.005275126 -0.003751929 -0.004861369 0.002368679 0.001520663 0.000986806 -0.001147113 -0.001156216 -0.000023286 0.000551998 -0.001081384 0.000365538 0.003129119 -0.001682757 0.001664551 -0.001374411 -0.000600397 0.000217472 0.080864401 0.018058683 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2075.80624949252 -2075.80628874578 -0.000039253254 -2075.80628901101 -0.000000265230 -2075.80628904149 -0.000000030483 -2075.80628919918 -0.000000157695 -2075.80628921121 -0.000000012026 -2075.80628921222 -0.000000001012 -2075.80628921250 -0.000000000273 -2075.80628921253 -0.000000000031 -2075.80628921258 -0.000000000053 -2075.80628921 10 2.067925399548e+03 -9.798973560967e+03 3.196096879486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329678 IEndB= 329678 NGot= 939524096 MDV= 939313779 LenX= 939313779 LenY= 939210938 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.678550 0.681474 0.694184 0.697696 0.710072 0.718574 0.725946 0.735125 0.745933 0.752464 0.787833 0.796664 0.801641 0.814871 0.828722 0.845221 0.846551 0.858428 0.866163 0.883707 0.894952 0.899579 0.911296 0.916619 0.919653 0.930397 0.937443 0.943001 0.971732 0.976912 0.996528 1.004447 1.010205 1.037744 1.043037 1.071653 1.071927 1.080537 1.088313 1.103922 1.114854 1.121286 1.129149 1.155365 1.157271 1.178602 1.191209 1.227533 1.258526 1.276233 1.284281 1.319423 1.338691 1.356707 1.387368 1.445420 1.456342 1.462065 1.513925 1.543334 1.570549 1.675116 1.760635 5.885724 5.886942 5.890018 5.892434 5.905210 5.907915 8.643353 8.657275 22.253414 22.276722 22.451977 22.457135 22.466995 22.528750 22.536053 22.554356 22.563469 22.568738 22.588028 22.595579 22.623568 22.663892 22.700308 22.720657 22.763001 31.335242 31.411129 31.493337 31.518270 31.530315 41.444908 41.536499 41.550494 217.517114 217.533080 137.017139 137.017138 29.116604 29.116679 29.117283 22.047058 22.044717 22.046921 22.046365 22.046468 15.956735 15.956532 15.954051 15.957652 15.957947 15.957692 15.957935 15.954650 15.953181 15.955870 15.954183 15.953500 15.954667 15.953678 15.952310 15.955025 15.953438 21.398449 21.398450 20.479796 20.479745 20.497545 20.497936 20.497550 20.497992 2.493310 2.233625 2.817039 2.420652 1.797401 1.836768 1.656996 1.960985 2.194000 2.378154 1.749783 1.881641 1.737572 1.905954 1.993404 1.942693 2.015516 1.848539 1.725594 1.696237 1.588732 1.597649 1.591125 1.630243 1.899008 1.430640 1.388634 1.299999 1.549621 1.759286 1.698685 1.532980 1.820849 1.689342 1.147982 1.447674 1.448763 1.317908 1.300140 1.772366 1.346864 1.349151 1.327048 1.789145 1.512473 1.433017 1.430141 1.359581 1.586309 1.717777 1.615732 1.303895 1.490006 1.552792 1.441662 1.521167 1.939611 1.792635 2.287012 2.278743 2.219895 2.287648 2.197524 1.543217 1.439914 2.188992 1.754755 2.374107 2.199189 2.110626 1.771698 2.409148 1.770393 1.708331 1.584865 1.996823 2.295557 2.412163 1.932750 1.978531 1.601935 2.103185 1.155580 1.788651 1.792832 2.006626 1.178136 1.926292 1.805566 1.498154 1.388245 1.682278 1.643944 1.874998 1.377837 1.469993 1.381678 1.789765 1.407903 1.347546 1.714701 1.817949 1.490575 1.394464 1.611303 1.697368 1.687549 1.668244 1.738571 1.361434 1.739739 1.500343 1.842601 1.686298 1.320764 1.495631 1.433854 1.592425 1.533063 1.529268 1.791109 1.750736 1.648496 1.706483 1.486792 1.426535 1.453706 1.838128 1.402993 1.635041 1.695527 1.924139 1.508399 1.666482 1.690656 1.621444 1.625622 1.851442 2.104588 2.211638 2.422073 1.802590 1.962388 2.200160 2.169234 1.863988 2.291656 2.072201 2.213933 2.083790 1.923841 2.045992 2.045607 1.713200 1.966247 2.342409 1.888976 1.943994 1.854552 2.363231 2.928268 2.150070 2.279485 2.373124 1.845114 2.657925 2.314761 2.156713 2.404141 2.202073 2.420784 2.502619 2.337218 3.008928 2.273368 2.791277 2.869019 2.674744 2.253483 2.662297 2.302697 2.229543 2.624139 2.241129 2.101280 2.774233 2.442976 2.673801 2.686928 3.038790 3.135751 3.167326 2.273230 2.356272 2.372977 2.687622 2.685474 2.585503 2.479826 2.631555 2.698281 2.669186 2.629350 2.919080 2.806357 2.612756 2.547447 2.796915 2.944369 2.811643 2.851148 2.813119 2.830766 3.071332 2.840958 3.060257 2.938669 3.009243 2.878259 2.833832 2.834885 2.698624 2.678902 2.723130 2.910606 2.874590 2.962375 2.785996 2.812042 2.713893 2.802732 2.810158 2.749043 2.876029 2.819067 2.811410 3.416765 2.862762 2.956101 3.075902 3.351340 3.727722 2.969743 3.550089 3.016442 4.097378 4.051727 4.751355 5.127032 5.312885 16.527751 16.524181 16.520384 16.527828 16.559585 16.560168 34.761957 34.769594 57.413139 57.411555 57.409121 57.408734 57.407488 57.411654 57.400782 57.382390 57.399882 57.400389 57.399048 57.390477 57.391901 57.394875 57.385515 57.403070 57.383348 80.066856 80.093731 80.067533 80.068852 80.049533 105.851414 105.844715 105.838025 561.713093 561.730056 2.067925399548D+03 PT11537.700S Sun Mar 4 10:28:27 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl O O O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.009737 -0.002572 -0.194980 -0.171446 -0.153417 -0.176598 0.026804 0.071810 -0.406261 0.010515 0.532759 -0.414289 -0.380824 -0.534109 -0.385535 0.194106 -0.620389 -0.626850 0.292070 -0.366708 -0.392388 0.247108 0.139156 -0.294411 -0.471368 -0.176850 -0.317203 0.256136 0.250364 0.256497 0.249107 0.276028 0.246584 0.271303 0.298644 0.274834 0.289401 0.281172 0.275855 0.306778 0.268302 0.270341 0.241724 0.249060 0.00000 -14.21987 -14.08679 -14.06845 -14.06226 -14.02103 -10.02766 -9.99111 -9.99062 -9.98044 -9.97782 -9.97781 -9.97586 -9.96410 -9.96003 -9.95850 -9.95716 -9.95065 -9.94339 -9.94143 -9.93965 -9.93769 -9.93619 -9.18647 -9.18345 -7.01230 -7.00932 -6.99863 -6.99834 -6.99560 -6.99528 -1.11732 -0.98617 -0.96047 -0.94032 -0.91463 -0.88688 -0.82887 -0.80103 -0.79687 -0.78778 -0.75764 -0.75113 -0.73011 -0.71841 -0.71254 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0.31728 0.31916 0.32607 0.32762 0.33151 0.33968 0.34849 0.35192 0.35606 0.36091 0.36197 0.37184 0.37421 0.37686 0.37833 0.38347 0.38677 0.39197 0.39310 0.40500 0.40948 0.41190 0.41647 0.42588 0.42742 0.42948 0.44549 0.45136 0.45849 0.46148 0.47068 0.49467 0.50151 0.50489 0.51955 0.52445 0.54609 0.54959 0.55840 0.57360 0.57768 0.58220 0.58510 0.59629 0.59840 0.60242 0.61118 0.61493 0.62457 0.62895 0.63725 0.64186 0.65660 0.66342 0.67260 0.67855 0.68147 0.69418 0.69770 0.71007 0.71857 0.72595 0.73513 0.74593 0.75246 0.78783 0.79666 0.80164 0.81487 0.82872 0.84522 0.84655 0.85843 0.86616 0.88371 0.89495 0.89958 0.91130 0.91662 0.91965 0.93040 0.93744 0.94300 0.97173 0.97691 0.99653 1.00445 1.01021 1.03774 1.04304 1.07165 1.07193 1.08054 1.08831 1.10392 1.11485 1.12129 1.12915 1.15536 1.15727 1.17860 1.19121 1.22753 1.25853 1.27623 1.28428 1.31942 1.33869 1.35671 1.38737 1.44542 1.45634 1.46207 1.51393 1.54333 1.57055 1.67512 1.76063 5.88572 5.88694 5.89002 5.89243 5.90521 5.90791 8.64335 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3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74383 1.22403 0.97406 1.01219 1.08389 0.92708 1.79110 1.79427 1.80191 0.22859 0.22833 0.22773 0.77126 0.81164 0.90863 0.74050 0.80708 0.96308 0.74383 1.22403 0.97406 1.01221 1.08354 0.92754 1.80119 1.78487 1.80122 0.22782 0.22908 0.22779 0.89948 0.69186 0.89982 0.93672 0.62755 0.94959 1.13274 0.85885 0.98786 0.93333 0.92235 1.31799 1.05356 0.20546 0.43107 0.38285 1.13276 0.85883 0.99074 0.93162 1.06340 1.17131 1.05330 0.28100 0.34863 0.37399 1.13255 0.85914 0.97886 0.85618 1.31227 1.04680 1.00890 0.43426 0.22725 0.36400 1.15911 0.83116 0.80651 0.73656 0.94019 0.94648 1.20031 0.03715 0.09870 0.41820 1.15968 0.83045 0.89399 0.65688 0.93979 0.99899 0.96354 0.04851 0.17808 0.30790 1.15988 0.83010 0.89988 0.78177 0.83661 1.16118 0.86791 -0.04568 0.19778 0.26346 1.15922 0.83102 0.83507 0.73872 0.91398 1.00302 1.16532 0.11803 0.19353 0.45211 1.15982 0.83028 0.89525 0.74592 0.93943 1.12844 0.84012 -0.08871 0.27517 0.27357 1.17439 0.81407 0.76623 0.30787 0.84166 0.93803 0.79489 -0.10937 -0.23107 0.18239 1.17432 0.81423 0.73477 0.63798 0.86218 0.87265 0.90491 0.15157 0.12228 0.11734 1.17432 0.81423 0.73474 0.63506 0.95819 0.78174 0.89979 0.21146 0.05803 0.11733 1.17424 0.81398 0.74203 0.59686 0.92302 0.92885 0.80305 0.15894 0.15835 0.24738 1.17432 0.81401 0.74826 0.55697 0.91759 0.92801 0.78644 0.05828 0.14315 0.25709 1.17438 0.81376 0.75705 0.44844 0.94984 0.77057 0.84414 -0.13641 -0.07041 0.21674 1.17447 0.81410 0.73481 0.77439 0.82140 0.84452 0.91812 0.18483 0.17402 0.14342 1.17447 0.81409 0.73526 0.77415 0.95765 0.71189 0.91310 0.28299 0.08355 0.14022 1.17432 0.81390 0.75288 0.45279 0.90464 0.90704 0.80212 -0.14000 -0.19048 0.19663 1.17438 0.81392 0.75282 0.60932 0.94958 0.92286 0.73812 0.11065 0.10022 0.20928 1.17433 0.81406 0.76488 0.53373 0.89945 0.92645 0.78086 0.05927 0.20269 0.22827 1.17435 0.81395 0.75560 0.45746 0.90158 0.91091 0.79829 -0.07913 -0.16825 0.20296 1.17451 0.81404 0.79096 0.23190 0.89724 0.84685 0.75118 0.10714 0.03882 0.16535 1.17443 0.81404 0.76178 0.53913 0.92119 0.94349 0.73174 -0.00840 0.17421 0.20351 1.17440 0.81406 0.76095 0.55008 0.89100 0.91746 0.77683 0.17367 0.16986 0.21617 1.17440 0.81415 0.75847 0.51012 0.93314 0.91610 0.76381 0.04130 0.03205 0.23145 1.17446 0.81418 0.77268 0.49894 0.93721 0.88794 0.74580 0.13991 0.14504 0.20629 0.51287 0.23300 0.51197 0.22955 0.51281 0.23122 0.51253 0.23450 0.50689 0.20228 0.51592 0.23771 0.51031 0.22101 0.51064 0.19342 0.51015 0.21769 0.51093 0.19659 0.50760 0.18990 0.50458 0.21193 0.49159 0.20380 0.50845 0.20816 0.51707 0.23994 0.51242 0.24772 0.51515 0.23369 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl O O O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.039227 -0.042220 -0.226060 -0.205578 -0.220202 -0.174370 0.022192 0.047106 -0.410020 0.000699 0.520913 -0.392211 -0.384901 -0.546703 -0.384134 0.231901 -0.584074 -0.587379 0.326158 -0.381156 -0.383992 0.232266 0.182024 -0.255111 -0.444462 -0.174990 -0.322454 0.254128 0.258481 0.255970 0.252968 0.290830 0.246371 0.268678 0.295946 0.272159 0.292481 0.302498 0.283485 0.304611 0.283383 0.242985 0.239859 0.251157 0.00000 -1.58449099e-01 -1.06104404e+00 1.68185923e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4027 -2.6969 0.4275 2.7601 -150.8166 -207.4508 -170.9751 3.0715 8.1570 -3.0906 25.5975 -31.0366 5.4390 3.0715 8.1570 -3.0906 609.5858 13.7928 5.6988 198.0176 -132.7897 69.1369 83.3970 11.3822 -9.5053 -14.3565 -23767.3207 -5201.5831 -427.6034 -660.6526 138.4328 -220.6453 42.1659 -152.5906 81.1786 -5692.9607 -4311.0209 -833.3613 86.2049 19.7967 6.4670 0 -2075.8062892 5.659E-9 1.11E-5 19.0311511,-23.0749367,4.0437855,2.2835593,6.0645387,-2.2978201 C01 [X(C17H17Cl2N5O3)] -0.1584491 -1.061044 0.1681859 @ -0.000006406 0.000004114 -0.000004218 0.000000522 -0.000000316 0.000004700 0.000019582 -0.000005214 0.000002777 -0.000023683 -0.000003119 -0.000000251 -0.000003325 0.000014608 -0.000000129 0.000006130 -0.000008162 -0.000026761 0.000000151 0.000021306 -0.000010463 0.000014871 0.000018127 0.000009669 -0.000045898 0.000003171 -0.000000138 -0.000019825 0.000006990 -0.000003337 0.000019356 -0.000004979 0.000009986 -0.000021917 0.000009120 0.000017932 0.000001724 0.000012939 0.000013846 0.000007861 0.000009920 -0.000010475 -0.000024540 -0.000003304 -0.000002650 -0.000005492 -0.000029893 -0.000010873 0.000014038 -0.000007554 0.000001260 -0.000005083 -0.000002375 -0.000003993 -0.000016196 -0.000005413 0.000008327 0.000017927 0.000013561 0.000000718 0.000014073 -0.000010230 -0.000001031 -0.000022621 0.000026375 0.000007260 0.000015172 -0.000039309 -0.000010336 0.000008100 -0.000005735 0.000000140 0.000025928 -0.000002203 -0.000005646 0.000007543 0.000011111 -0.000000390 0.000008184 -0.000013792 0.000005444 0.000000371 -0.000002460 0.000002550 0.000001212 -0.000005671 -0.000008798 0.000001279 -0.000001213 0.000000417 0.000004033 -0.000003278 0.000001928 -0.000008634 0.000002201 0.000002558 0.000001970 -0.000002730 0.000008030 0.000000551 -0.000006247 0.000000248 0.000001242 -0.000001003 -0.000000812 0.000003488 -0.000000869 0.000007074 0.000000455 0.000000179 0.000007025 0.000000948 -0.000000155 0.000003106 0.000004610 0.000000752 -0.000008288 0.000008343 0.000003556 -0.000004358 0.000000821 0.000001143 0.000003498 -0.000002184 0.000001933 -0.000003082 -0.000001633 -0.000000966 0.000002102 -0.000003046 0.000005084 -0.000004562 393.11959999999976 AuxInfo=1/0/N:26,24,20,15,17,18,27,12,13,14,25,21,19,22,11,16,23,1,2,10,8,9,6,7,5,3,4/E:(5,6)(8,9)(18,19)(26,27)/CRV:1.3,2.3,3.3,4.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,25.1,26.1,27.1/rA:44ClClO1O1O1NNN2NN2C3CCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;;s8;;s6;s6;s6;s11;s11;s7s14;s1s12;s2s13;s16;s15s19;s8s19;;s5s9s22;s22;s10s22;s24;s10s26;s12;s12;s13;s13;s14;s15;s17;s17;s18;s18;s20;s21;s9;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000266143 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H17Cl2N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 393.11959999999976 0 1 AuxInfo=1/0/N:26,24,20,15,17,18,27,12,13,14,25,21,19,22,11,16,23,1,2,10,8,9,6,7,5,3,4/E:(5,6)(8,9)(18,19)(26,27)/CRV:1.3,2.3,3.3,4.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,25.1,26.1,27.1/rA:44ClClO1O1O1NNN2NN2C3CCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;;s8;;s6;s6;s6;s11;s11;s7s14;s1s12;s2s13;s16;s15s19;s8s19;;s5s9s22;s22;s10s22;s24;s10s26;s12;s12;s13;s13;s14;s15;s17;s17;s18;s18;s20;s21;s9;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15981.inp" -scrdir="/scratch/" chk=000266143-Freq.chk nprocshared=4 mem=7GB #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 000266143 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 35 35 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 3 3 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000095 0.000020 0.087271 0.019156 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.110660e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2459.1449777626 320 740 320 106 106 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.11959999999976 AuxInfo=1/0/N:26,24,20,15,17,18,27,12,13,14,25,21,19,22,11,16,23,1,2,10,8,9,6,7,5,3,4/E:(5,6)(8,9)(18,19)(26,27)/CRV:1.3,2.3,3.3,4.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,25.1,26.1,27.1/rA:44ClClO1O1O1NNN2NN2C3CCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;;s8;;s6;s6;s6;s11;s11;s7s14;s1s12;s2s13;s16;s15s19;s8s19;;s5s9s22;s22;s10s22;s24;s10s26;s12;s12;s13;s13;s14;s15;s17;s17;s18;s18;s20;s21;s9;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.301076 0.000000 7.610670 9.686167 0.000000 5.523332 8.931033 2.266811 0.000000 12.171418 9.739279 6.795987 8.516127 0.000000 4.148049 4.148625 6.083413 4.938977 8.598393 0.000000 6.355956 8.668582 1.294724 1.292662 7.233406 4.898211 0.000000 9.665136 8.621389 4.087359 5.720988 2.797969 6.464452 4.439455 0.000000 10.900543 9.933575 4.633576 6.580616 2.349943 7.826282 5.291879 1.376514 0.000000 14.770956 14.149508 7.701999 9.932329 4.857875 12.042911 8.757408 5.654353 4.293520 0.000000 4.980525 4.960974 4.862653 4.104547 7.358677 1.403452 3.774631 5.098449 6.449480 10.653294 0.000000 2.796300 4.999823 6.394124 4.773184 9.869769 1.476336 5.115544 7.553238 8.876301 13.011713 2.513242 0.000000 4.975733 2.796967 7.371484 6.389139 8.871696 1.475952 6.248857 7.099420 8.475173 12.724965 2.511821 2.517576 0.000000 4.855516 6.323117 3.628260 2.687072 7.468720 2.462389 2.439156 4.889330 6.133355 10.166470 1.419631 2.916877 3.819666 0.000000 6.353869 4.817715 5.112559 4.969495 6.128370 2.478837 4.290168 4.173455 5.549726 9.808523 1.435669 3.837603 2.927342 2.433576 0.000000 6.109376 7.309154 2.408534 2.390943 6.473217 3.754586 1.491529 3.749816 4.887842 8.814243 2.467196 4.327982 4.978632 1.411503 2.803065 0.000000 1.885413 5.987330 6.621000 4.857473 10.455855 2.490580 5.352594 8.064199 9.346994 13.323141 3.295356 1.541098 3.380197 3.443594 4.585918 4.757693 0.000000 5.971758 1.886585 7.964880 7.111550 8.966499 2.489578 6.905253 7.418562 8.767046 13.053775 3.290550 3.386425 1.541003 4.567201 3.442789 5.614844 4.601451 0.000000 7.298077 7.251141 2.911929 3.712457 5.060470 4.322150 2.570274 2.399289 3.651104 7.779940 2.918704 5.247642 5.245175 2.493232 2.485907 1.431241 5.761325 5.747722 0.000000 7.333918 6.052441 4.329192 4.801163 4.896852 3.750581 3.822031 2.779968 4.156470 8.418958 2.463509 4.976315 4.321833 2.797728 1.394681 2.413591 5.618706 4.740394 1.430637 0.000000 8.642191 8.501115 2.805835 4.408788 4.114230 5.786136 3.122062 1.324070 2.300086 6.332562 4.383027 6.698171 6.655265 3.873410 3.795341 2.589340 7.156546 7.083875 1.466928 2.488881 0.000000 13.335077 11.893010 6.827186 8.916674 2.425324 10.183194 7.644332 3.738627 2.451692 2.456029 8.831212 11.291645 10.707822 8.581675 7.816330 7.336313 11.755719 10.914044 6.093866 6.449344 4.747117 0.000000 12.067866 10.390179 6.042444 7.959361 1.259905 8.762101 6.667569 2.416129 1.410118 3.850611 7.435069 9.922483 9.231945 7.304428 6.359782 6.145389 10.436576 9.424798 4.815044 5.013425 3.599610 1.505318 0.000000 14.554811 12.563543 8.156847 10.228639 2.876647 11.224985 8.949228 4.891550 3.710100 2.842061 9.909250 12.395448 11.637368 9.766576 8.803447 8.569198 12.937477 11.720871 7.277121 7.479638 5.993604 1.419034 2.502993 0.000000 13.514846 12.798657 6.622380 8.812049 3.699848 10.697197 7.596947 4.297201 2.943735 1.364364 9.311931 11.692755 11.362567 8.872201 8.447018 7.542596 12.028813 11.697244 6.456900 7.058477 5.023562 1.421224 2.589976 2.431724 0.000000 15.765042 13.970826 9.081204 11.238588 4.272960 12.549031 9.982398 6.140490 4.866389 2.447230 11.212714 13.682605 13.005870 10.988565 10.149042 9.737900 14.185081 13.109230 8.501955 8.804843 7.151617 2.438658 3.799517 1.408235 2.768990 0.000000 15.818347 14.668096 8.833721 11.057831 5.055965 12.876816 9.849752 6.414621 5.055381 1.365987 11.502781 13.919048 13.461346 11.121383 10.555225 9.799446 14.316199 13.680770 8.675201 9.174312 7.249513 2.780765 4.285690 2.429607 2.332626 1.415791 0.000000 2.932174 4.576335 7.421749 5.773353 10.646938 2.110475 6.148164 8.446083 9.786435 13.974881 3.373118 1.103978 2.571086 3.943064 4.557574 5.344527 2.168303 3.148134 6.195596 5.795024 7.652832 12.178197 10.778577 13.230193 12.646055 14.542178 14.839816 0.000000 2.959259 5.724489 5.826617 4.081186 9.871471 2.136074 4.551717 7.428576 8.698402 12.769767 2.707625 1.104031 3.375938 2.650833 4.098474 3.983480 2.182100 3.966007 5.069057 5.044709 6.460937 11.136648 9.821082 12.262119 11.479717 13.512957 13.698661 1.769982 0.000000 4.534817 2.954502 8.148857 6.949647 9.905646 2.110455 6.968222 8.113494 9.487984 13.709474 3.373020 2.568744 1.103949 4.541180 3.955957 5.799784 3.139286 2.168742 6.196525 5.341197 7.625015 11.730409 10.261157 12.679120 12.349524 14.042925 14.474677 2.314524 3.590701 0.000000 5.695810 2.938118 7.442506 6.714660 8.270580 2.136281 6.412781 6.688590 8.046618 12.235571 2.707844 3.373252 1.103955 4.081317 2.661473 5.048784 3.954040 2.181988 5.070897 3.982950 6.397577 10.185398 8.704102 11.085397 10.873880 12.457927 12.942176 3.591023 4.234246 1.768994 0.000000 4.050477 6.814163 3.832397 2.225566 8.487504 2.748969 2.539596 5.837938 7.017097 10.914994 2.205127 2.607223 4.219128 1.091137 3.447966 2.133865 2.958397 5.013280 3.447089 3.886951 4.721448 9.467259 8.249343 10.688354 9.658382 11.869601 11.924899 3.646846 2.090020 4.738464 4.663204 0.000000 6.810923 3.988112 6.183462 6.039545 6.288639 2.745137 5.383562 4.758143 6.106651 10.338546 2.206444 4.216386 2.596884 3.438996 1.093444 3.895771 5.007798 2.940713 3.453773 2.139619 4.628188 8.215809 6.721508 9.085036 8.975386 10.465617 10.988977 4.734035 4.664438 3.637358 2.083236 4.382367 0.000000 2.430697 5.674961 7.421527 5.802496 10.705849 2.786997 6.185642 8.471728 9.774394 13.758681 3.736747 2.205800 3.219422 4.172423 4.828225 5.453554 1.100248 4.580259 6.285723 5.950143 7.681401 12.129141 10.779353 13.279045 12.450999 14.548663 14.724506 2.531041 3.110382 2.721493 3.635320 3.883212 5.049817 0.000000 2.430635 6.675325 5.798798 4.081982 9.943724 2.826308 4.573275 7.458007 8.682600 12.524495 3.158882 2.212383 3.924403 2.969121 4.413848 4.113781 1.099288 5.210732 5.174812 5.231086 6.488298 11.082404 9.824499 12.317813 11.257710 13.520613 13.569136 3.104121 2.551185 3.898173 4.304126 2.450483 5.009544 1.806942 0.000000 5.670821 2.432524 8.238353 7.179071 9.780084 2.803878 7.129517 8.108131 9.446359 13.736611 3.757384 3.243649 2.206651 4.840255 4.196321 5.976986 4.594108 1.100055 6.300572 5.460878 7.659453 11.642731 10.174548 12.466838 12.389770 13.841075 14.384916 2.739347 3.674028 2.519437 3.109651 5.087401 3.883353 4.696715 5.328350 0.000000 6.648546 2.431626 7.490356 6.913602 8.064083 2.807205 6.541783 6.624027 7.939454 12.211281 3.134612 3.907596 2.211741 4.371638 2.955315 5.202649 5.193748 1.099461 5.142095 4.085570 6.381269 10.027547 8.544721 10.784350 10.864841 12.172691 12.785529 3.884540 4.287291 3.104965 2.564402 4.985910 2.440156 5.299560 5.633486 1.806228 0.000000 8.360870 6.299113 5.012031 5.784681 3.969788 4.636542 4.712894 2.370637 3.676886 7.893967 3.454571 5.951661 4.959828 3.891930 2.160764 3.400351 6.601494 5.237387 2.157069 1.094226 2.639264 5.765075 4.277546 6.685388 6.533006 8.048264 8.535155 6.704653 6.077874 5.996385 4.458301 4.980859 2.457224 6.837955 6.237255 6.054080 4.479029 0.000000 8.863325 9.421438 2.070930 4.074459 4.744933 6.426226 2.809386 2.135395 2.567179 6.043735 5.037385 7.159447 7.439864 4.248380 4.685038 2.845339 7.533463 7.908156 2.209535 3.473966 1.098788 4.843657 3.974726 6.162474 4.832859 7.174864 7.077107 8.154785 6.795543 8.366427 7.265704 4.908186 5.599884 8.152455 6.778965 8.394864 7.242136 3.732186 0.000000 11.069729 10.683507 4.246611 6.373226 3.253105 8.281569 5.119876 2.097299 1.031698 3.854316 6.881369 9.209330 9.066755 6.359875 6.150295 5.014284 9.623563 9.404123 3.976496 4.765472 2.513101 2.583286 2.115111 3.931152 2.588579 4.871639 4.794277 10.161471 8.935340 10.058463 8.710346 7.135707 6.823706 10.129143 8.890930 10.015106 8.602023 4.467159 2.312705 0.000000 14.591421 12.049986 8.560700 10.525130 2.552577 11.062006 9.235797 4.987149 4.010339 3.936277 9.801676 12.299105 11.352754 9.804063 8.609067 8.698835 12.924582 11.330791 7.346313 7.354415 6.190375 2.168597 2.670006 1.094660 3.422225 2.195528 3.440084 13.071223 12.213569 12.404597 10.780240 10.776193 8.772692 13.222970 12.383202 12.096789 10.366615 6.468227 6.524348 4.452657 0.000000 12.729744 12.536948 5.783061 7.966748 4.064899 10.139982 6.790718 3.952228 2.710933 2.077546 8.749433 11.056793 10.897514 8.202792 8.001675 6.851033 11.298796 11.343348 5.879056 6.626813 4.450857 2.205083 2.865852 3.443458 1.097964 3.864506 3.299852 12.049846 10.827318 11.847486 10.438678 8.927438 8.622320 11.743778 10.474933 12.012578 10.573261 6.239695 4.122755 2.128904 4.352318 0.000000 16.721257 14.593001 10.111512 12.254701 4.962317 13.398948 10.992736 7.063383 5.838754 3.424315 12.086021 14.568120 13.788457 11.924252 10.973740 10.702099 15.117704 13.818035 9.437684 9.657811 8.122148 3.441074 4.686021 2.184906 3.862268 1.094073 2.181136 15.395343 14.412172 14.834478 13.225147 12.827004 11.223379 15.461961 14.486149 14.557425 12.856140 8.848407 8.191364 5.904668 2.556037 4.956760 0.000000 16.803964 15.763128 9.703592 11.948896 6.136633 13.937299 10.768780 7.481005 6.114183 2.089884 12.557338 14.956014 14.543114 12.135190 11.632825 10.794816 15.330733 14.768727 9.708925 10.248512 8.269439 3.875713 5.380882 3.432961 3.306233 2.191717 1.095642 15.887609 14.714229 15.553008 14.027002 12.910749 12.079419 15.751183 14.560974 15.463874 13.872082 9.624705 8.030798 5.784533 4.367233 4.161965 2.529924 0.000000 C17H17Cl2N5O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.11959999999976 AuxInfo=1/0/N:26,24,20,15,17,18,27,12,13,14,25,21,19,22,11,16,23,1,2,10,8,9,6,7,5,3,4/E:(5,6)(8,9)(18,19)(26,27)/CRV:1.3,2.3,3.3,4.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,25.1,26.1,27.1/rA:44ClClO1O1O1NNN2NN2C3CCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;;s8;;s6;s6;s6;s11;s11;s7s14;s1s12;s2s13;s16;s15s19;s8s19;;s5s9s22;s22;s10s22;s24;s10s26;s12;s12;s13;s13;s14;s15;s17;s17;s18;s18;s20;s21;s9;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2520096 0.0511880 0.0432372 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= 20910 NPrTT= 105727 LenC2= 14745 LenP2D= 44411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.07D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 284 284 284 284 284 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2075.30410778994 -2075.34674002306 -0.042632233119 -2073.02857755084 2.318162472220 -2075.52111650810 -2.492538957256 -2075.65480909319 -0.133692585089 -2075.42778858191 0.227020511278 -2075.74815820467 -0.320369622762 -2075.79876133188 -0.050603127211 -2075.80278449004 -0.004023158157 -2075.80607037438 -0.003285884347 -2075.80624423536 -0.000173860980 -2075.80626243494 -0.000018199580 -2075.80626357948 -0.000001144537 -2075.80624227682 0.000021302663 -2075.80627290636 -0.000030629544 -2075.80627189123 0.000001015131 -2075.80627093618 0.000000955053 -2075.80627462677 -0.000003690588 -2075.80627480614 -0.000000179374 -2075.80627480686 -0.000000000717 -2075.80627480704 -0.000000000181 -2075.80627480711 -0.000000000075 -2075.80627481 22 2.067925444747e+03 -9.798973626988e+03 3.196096929672e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330202 IEndB= 330202 NGot= 939524096 MDV= 939313255 LenX= 939313255 LenY= 939210414 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 580000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 2.44D+03 3.22D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 1.76D+03 1.03D+01. 132 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 3.67D+00 1.40D-01. 132 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 4.82D-03 6.71D-03. 110 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 1.04D-06 7.10D-05. 22 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 1.02D-10 1.07D-06. 2 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 1.17D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 662 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 332.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 582.791 27.214 293.712 2.734 13.309 121.219 1071.301 128.302 670.219 22.386 55.971 199.030 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5663.500S Sun Mar 4 10:52:14 2018 -100.70790 -100.70487 -18.80809 -18.80765 -18.75792 -14.21987 -14.08679 -14.06845 -14.06226 -14.02103 -10.02766 -9.99111 -9.99062 -9.98044 -9.97782 -9.97780 -9.97586 -9.96410 -9.96003 -9.95850 -9.95716 -9.95064 -9.94339 -9.94143 -9.93966 -9.93770 -9.93619 -9.18648 -9.18345 -7.01230 -7.00931 -6.99863 -6.99834 -6.99559 -6.99528 -1.11732 -0.98617 -0.96047 -0.94032 -0.91463 -0.88688 -0.82887 -0.80103 -0.79686 -0.78778 -0.75764 -0.75113 -0.73011 -0.71841 -0.71254 -0.67240 -0.65957 -0.62785 -0.60902 -0.60429 -0.59483 -0.58123 -0.57170 -0.56452 -0.54108 -0.52463 -0.50855 -0.49883 -0.48100 -0.47903 -0.47608 -0.46931 -0.45952 -0.45373 -0.45067 -0.44610 -0.44242 -0.43288 -0.41996 -0.41552 -0.41149 -0.40820 -0.39795 -0.38309 -0.38157 -0.37960 -0.37398 -0.37268 -0.36899 -0.36608 -0.36467 -0.35689 -0.35098 -0.34145 -0.33952 -0.30509 -0.27897 -0.27767 -0.27581 -0.27333 -0.27216 -0.27179 -0.26915 -0.26605 -0.26304 -0.25646 -0.24221 -0.23949 -0.23174 -0.21621 -0.20068 -0.14957 -0.10844 -0.08559 -0.08060 -0.05927 -0.05225 -0.04120 -0.02122 -0.00864 0.03029 0.03812 0.04911 0.05832 0.06843 0.07031 0.07452 0.08192 0.08781 0.08894 0.09335 0.09564 0.09852 0.10942 0.11825 0.12065 0.12740 0.13341 0.13509 0.13794 0.14873 0.15492 0.15901 0.16085 0.16608 0.17182 0.17511 0.18138 0.18947 0.20218 0.20451 0.20654 0.21168 0.21466 0.22112 0.22892 0.23574 0.23726 0.24099 0.24571 0.24920 0.25461 0.25721 0.26538 0.27650 0.28038 0.28164 0.29071 0.29817 0.30511 0.30574 0.31025 0.31728 0.31917 0.32608 0.32763 0.33152 0.33968 0.34850 0.35192 0.35606 0.36091 0.36198 0.37184 0.37421 0.37686 0.37833 0.38349 0.38677 0.39197 0.39310 0.40500 0.40947 0.41190 0.41649 0.42588 0.42742 0.42949 0.44549 0.45136 0.45849 0.46148 0.47068 0.49467 0.50152 0.50489 0.51955 0.52445 0.54609 0.54958 0.55840 0.57360 0.57769 0.58220 0.58510 0.59629 0.59839 0.60241 0.61117 0.61493 0.62457 0.62895 0.63725 0.64184 0.65660 0.66341 0.67260 0.67855 0.68148 0.69418 0.69770 0.71007 0.71858 0.72594 0.73512 0.74593 0.75247 0.78784 0.79666 0.80165 0.81487 0.82872 0.84523 0.84655 0.85843 0.86616 0.88371 0.89495 0.89958 0.91130 0.91662 0.91965 0.93040 0.93745 0.94300 0.97173 0.97691 0.99652 1.00444 1.01020 1.03773 1.04303 1.07165 1.07193 1.08055 1.08832 1.10391 1.11485 1.12128 1.12915 1.15536 1.15727 1.17860 1.19121 1.22753 1.25852 1.27624 1.28427 1.31942 1.33870 1.35670 1.38737 1.44542 1.45635 1.46206 1.51392 1.54333 1.57055 1.67512 1.76063 5.88572 5.88694 5.89003 5.89243 5.90521 5.90793 8.64336 8.65728 22.25341 22.27672 22.45198 22.45714 22.46700 22.52875 22.53605 22.55436 22.56347 22.56874 22.58803 22.59558 22.62357 22.66389 22.70031 22.72066 22.76300 31.33524 31.41113 31.49334 31.51826 31.53032 41.44491 41.53650 41.55049 217.51712 217.53308 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl O O O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.039227 -0.042217 -0.226061 -0.205575 -0.220221 -0.174429 0.022188 0.047109 -0.410032 0.000686 0.520914 -0.392167 -0.384828 -0.546740 -0.384149 0.231893 -0.584092 -0.587397 0.326204 -0.381133 -0.384024 0.232298 0.182056 -0.255113 -0.444464 -0.175001 -0.322439 0.254129 0.258464 0.255947 0.252950 0.290848 0.246388 0.268670 0.295948 0.272169 0.292488 0.302493 0.283480 0.304609 0.283373 0.242985 0.239859 0.251160 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O O O N N N N N C C C C C C C C C C C C C C C C C -0.039227 -0.042217 -0.226061 -0.205575 -0.220221 -0.174429 0.022188 0.047109 -0.105424 0.000686 0.520914 0.120426 0.124069 -0.255892 -0.137761 0.231893 -0.019474 -0.022739 0.326204 -0.078640 -0.100544 0.232298 0.182056 0.028259 -0.201479 0.064858 -0.071278 0.00000 -1.55991214e-01 1.06625204e+00 -1.34633048e-01 5.82790928e+02 2.72139565e+01 2.93711667e+02 2.73376110e+00 1.33094789e+01 1.21219104e+02 -6.0610 -0.0013 0.0015 0.0016 2.9001 3.5275 11.3269 15.0870 18.3497 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2963 15.0115 18.3442 23.7298 28.4840 35.5043 41.6519 45.1128 64.9741 89.0455 104.0968 110.3369 127.9792 157.4636 163.1519 172.2255 179.0845 194.9384 209.8920 216.9840 241.7939 244.7330 271.6703 322.6633 336.6630 353.8377 371.0625 383.8144 406.0949 411.8633 428.9597 440.2276 446.6906 500.8316 516.0820 553.6978 568.7870 608.6035 635.3479 650.3817 663.8569 680.9133 691.7163 696.3555 700.9617 709.5996 720.1892 723.8616 737.0146 786.2937 790.6766 806.5155 835.1475 845.8606 857.8758 896.6299 900.2956 917.8735 952.7238 960.4412 968.8596 1000.1910 1000.6105 1004.2588 1004.5147 1018.8889 1035.0811 1036.2875 1042.3998 1047.9891 1052.2659 1108.7943 1120.2459 1129.6588 1164.7289 1185.4373 1191.1432 1198.6364 1219.9806 1240.5198 1249.0764 1258.4308 1259.6721 1278.0980 1289.6590 1293.4047 1308.9870 1312.3872 1335.8245 1352.2162 1357.5840 1360.8077 1381.5241 1395.6477 1406.7197 1452.3301 1456.4877 1461.5647 1463.1926 1488.1857 1496.3030 1508.1066 1518.5827 1520.9904 1545.1824 1553.7364 1582.7367 1615.6629 1630.1495 3019.8334 3024.5555 3062.6920 3064.0008 3075.6845 3081.0131 3087.5053 3106.0240 3139.7398 3146.6778 3147.3879 3154.2478 3156.6165 3173.0223 3175.6147 3191.8745 3381.8001 11.5491 7.8428 13.5156 11.6318 8.0467 11.9646 6.9076 9.0653 6.2170 4.0804 5.5014 2.7775 3.0429 5.7415 5.2191 6.3612 6.9545 4.2436 5.6325 6.2053 3.6923 4.9423 5.2808 4.5790 7.9434 5.1886 3.5834 4.3472 5.1479 5.2324 7.5663 4.6245 4.7113 5.8581 4.4254 3.9454 3.8580 7.8576 4.9131 1.3178 6.9905 6.8854 5.2415 7.3021 7.3798 5.4380 1.8006 4.9703 6.9477 1.1428 1.2311 4.3266 1.8024 1.4624 6.6062 1.4537 5.9609 1.4246 1.4883 1.4572 2.5737 2.4393 1.7282 1.3324 1.5011 4.8456 4.3657 2.9689 3.3820 2.0023 2.5074 1.6112 1.5986 3.1375 1.6852 7.2541 1.6451 1.4127 2.1270 1.5108 2.4769 1.1662 1.1732 1.4869 1.5418 1.1804 2.2218 7.2329 1.3171 1.3553 1.4112 2.8475 3.6917 2.0907 1.9846 3.2653 2.0077 1.1210 1.1891 1.1239 1.8790 1.1970 6.3895 2.8032 5.5862 5.0010 5.9159 7.7525 6.7245 1.0602 1.0609 1.0571 1.0568 1.1042 1.1042 1.0899 1.0909 1.0890 1.1117 1.1117 1.0880 1.0917 1.0960 1.1002 1.0897 1.0755 0.0009 0.0010 0.0027 0.0039 0.0038 0.0089 0.0071 0.0109 0.0155 0.0191 0.0351 0.0199 0.0294 0.0839 0.0819 0.1112 0.1314 0.0950 0.1462 0.1721 0.1272 0.1744 0.2296 0.2809 0.5305 0.3827 0.2907 0.3773 0.5002 0.5229 0.8203 0.5280 0.5539 0.8658 0.6944 0.7127 0.7354 1.7148 1.1685 0.3284 1.8151 1.8809 1.4776 2.0862 2.1364 1.6133 0.5503 1.5344 2.2235 0.4163 0.4534 1.6582 0.7407 0.6165 2.8645 0.6886 2.8466 0.7072 0.7959 0.7920 1.4234 1.4377 1.0195 0.7917 0.8924 2.9638 2.7558 1.8785 2.1652 1.2956 1.6358 1.1670 1.1820 2.3590 1.3469 6.0061 1.3752 1.1958 1.8652 1.3699 2.2769 1.0881 1.0968 1.4310 1.5109 1.1635 2.2430 7.3398 1.3847 1.4601 1.5324 3.1067 4.1514 2.3994 2.3139 4.0579 2.5094 1.4109 1.4999 1.4665 2.4786 1.6040 8.6815 3.8208 7.8582 7.1131 8.7315 11.9233 10.5285 5.6965 5.7181 5.8423 5.8455 6.1543 6.1757 6.1215 6.2008 6.3250 6.4856 6.4883 6.3780 6.4090 6.5012 6.5370 6.5409 7.2471 0.1383 0.3143 0.0556 0.2364 0.8009 0.6214 4.3501 3.4572 6.3329 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