Gaussian 09 GINC-KIMIK2065 CBGUSER 000217082 EM64L-G09RevD.01 21-Nov-2017 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 327.3422609999999 0 1 AuxInfo=1/0/N:14,15,18,11,12,17,10,13,16,8,9,6,7,5,3,4,1,2/E:(1,2)(4,5)(12,13)/CRV:8.3,9.3,10.2,11.2,14.4,15.1/rA:35SSS1SP4OON2N2CCCC3CCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s5;s5;;s8;s1;s6;s7;s2s8s10;s11;s12;s2s4s9;s4;s17;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26020.inp" -scrdir="/scratch/" chk=000217082.chk nprocshared=4 mem=3GB #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 000217082 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 32 32 32 32 31 16 16 14 14 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 31.9720718 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 2 2 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 (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 1 1 2 2 3 4 4 5 5 6 7 8 8 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 17 17 17 18 18 18 5 10 13 16 5 16 17 6 7 11 12 9 13 16 13 19 20 14 21 22 15 23 24 25 26 27 28 29 30 18 31 32 33 34 35 2.1045 1.8431 1.7818 1.7627 1.9005 1.7225 1.8278 1.6392 1.6468 1.4701 1.4679 1.348 1.3286 1.3315 1.4655 1.1206 1.1112 1.5153 1.1055 1.1061 1.5164 1.1055 1.1075 1.1011 1.1005 1.0955 1.0979 1.1003 1.0961 1.5113 1.1084 1.1083 1.0995 1.0995 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 13 16 1 1 1 3 3 6 5 5 9 8 1 1 1 13 13 19 6 6 6 14 14 21 7 7 7 15 15 23 2 2 8 11 11 11 25 25 26 12 12 12 28 28 29 2 2 4 4 4 4 18 18 31 17 17 17 33 33 34 1 2 4 5 5 5 5 5 5 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 10 16 17 3 6 7 6 7 7 11 12 13 16 13 19 20 19 20 20 14 21 22 21 22 22 15 23 24 23 24 24 8 10 10 25 26 27 26 27 27 28 29 30 29 30 30 4 9 9 18 31 32 31 32 32 33 34 35 34 35 35 101.5016 87.7263 103.3023 121.0654 104.5204 93.3596 109.4475 119.3312 107.1212 119.2661 117.4515 114.8509 114.3884 105.4704 112.6185 108.369 110.5366 113.7896 106.1807 102.8273 106.7023 111.4214 112.7687 112.1822 110.5738 102.4342 109.6708 109.1484 112.3795 112.197 110.6632 111.129 122.1413 126.7282 110.6617 111.6448 111.6887 107.1886 107.8632 107.5891 111.5961 110.9202 111.3989 106.4268 108.2595 108.0326 122.3808 111.9048 125.7145 105.5591 110.0241 110.0395 112.3852 112.3885 106.4821 112.6734 112.6772 110.4709 107.5303 106.556 106.5571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 5 5 5 16 16 13 13 17 17 16 16 16 1 3 7 1 3 6 5 5 5 5 5 5 13 9 9 8 8 1 1 19 19 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 4 4 4 31 31 31 32 32 32 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 5 5 5 10 10 10 13 13 16 16 16 16 17 17 17 6 6 6 7 7 7 11 11 11 12 12 12 9 13 13 16 16 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 3 6 7 13 19 20 8 10 4 9 2 9 18 31 32 11 11 11 12 12 12 14 21 22 15 23 24 16 2 10 2 4 2 8 2 8 2 8 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 33 34 35 33 34 35 33 34 35 80.8654 -43.0204 -151.6734 132.9918 12.3524 -104.8054 0.1471 179.7236 -179.945 0.0123 -179.8332 0.2157 179.9612 58.4794 -58.5446 -63.9367 165.0113 34.2921 -149.5355 -20.7872 104.1514 161.6911 -79.4455 41.341 -177.5941 -58.0649 63.3222 0.2979 -0.278 -179.8306 -0.1705 179.785 91.3992 -89.0936 -146.608 32.8992 -27.2441 152.263 30.9613 -88.3423 151.1461 -83.5727 157.1236 36.6121 150.7862 31.4825 -89.029 64.0973 -54.3875 -174.7681 -53.5201 -172.0049 67.6145 -178.9825 62.5327 -57.848 -60.9427 60.9512 -179.9938 58.9969 -179.1093 -60.0542 179.0972 -59.009 60.0461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 210 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 35 35 35 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= 13203 NPrTT= 61849 LenC2= 10382 LenP2D= 29619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.96D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00226 0.00231 0.00266 0.00520 0.00617 0.00686 0.00923 0.01307 0.01402 0.01450 0.02010 0.02465 0.03057 0.03305 0.04814 0.05259 0.05354 0.05527 0.05536 0.05542 0.05639 0.05693 0.05755 0.05811 0.05843 0.05882 0.06339 0.06801 0.07415 0.10975 0.11054 0.11216 0.11568 0.12034 0.12771 0.13403 0.13532 0.13714 0.13877 0.15012 0.15658 0.15975 0.15998 0.16001 0.16005 0.16023 0.16036 0.16086 0.16256 0.16890 0.20352 0.21488 0.22030 0.22112 0.22487 0.22792 0.23283 0.24117 0.24384 0.24781 0.25103 0.25160 0.25619 0.25737 0.26866 0.27361 0.28430 0.30715 0.31105 0.31219 0.31830 0.32167 0.32614 0.32775 0.32845 0.32920 0.33041 0.33087 0.33114 0.33538 0.33584 0.33656 0.33677 0.33747 0.33803 0.33968 0.34146 0.34451 0.35446 0.36734 0.37281 0.39030 0.43725 0.46298 0.52992 0.55085 0.58573 0.72684 RFO step: Lambda=-9.02090615D-09. 1 2 0.00106857 0.00000060 0.00000046 0.00000001 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 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 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 4.36016 3.64710 3.48072 3.45976 3.88585 3.37949 3.61681 3.27296 3.29187 2.83884 2.82866 2.65797 2.51519 2.52763 2.81406 2.08241 2.07689 2.88117 2.08834 2.09197 2.88240 2.09028 2.08992 2.08508 2.08267 2.09116 2.08467 2.08412 2.08975 2.89536 2.07988 2.07994 2.08667 2.08663 2.08889 1.68859 1.47447 1.73398 2.09877 1.82209 1.64596 1.93486 2.07487 1.84899 2.09410 2.07972 1.99153 1.96910 1.92845 1.87557 1.85816 1.90709 1.97198 1.91985 1.85230 1.87658 1.90404 1.96903 1.95200 1.90681 1.84608 1.90119 1.90089 1.95623 1.95924 1.89836 1.98757 2.12798 2.16752 1.93373 1.92588 1.90842 1.91209 1.89122 1.89166 1.93613 1.93227 1.91215 1.89473 1.89271 1.89490 2.10096 2.00211 2.18011 1.88744 1.86229 1.86178 1.97275 1.97308 1.89988 1.95125 1.95107 1.90359 1.89362 1.88086 1.88087 1.16622 -1.01753 -2.89686 2.22638 0.14709 -1.90942 0.00175 -3.12457 -3.14017 -0.00065 3.12795 -0.01135 -3.13434 1.02166 -1.00705 -1.00127 2.99770 0.72409 -2.52407 -0.28642 1.90366 2.82700 -1.34484 0.72111 3.00757 -1.16977 0.89832 0.00194 -0.00247 3.12345 -0.00052 3.13890 1.41017 -1.71453 -2.81293 0.34555 -0.66951 2.48897 0.97914 -1.14163 3.06249 -1.07149 3.09092 1.01185 3.05373 0.93295 -1.14612 1.04728 -1.05748 3.13634 -1.02234 -3.12711 1.06671 3.11819 1.01342 -1.07594 -1.06301 1.06383 -3.14124 0.99469 3.12153 -1.08353 -3.12028 -0.99344 1.08468 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00007 -0.00006 0.00003 -0.00002 -0.00004 0.00006 -0.00005 -0.00001 0.00001 -0.00007 0.00001 -0.00006 -0.00001 0.00001 -0.00004 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00007 -0.00001 -0.00002 -0.00010 0.00008 -0.00012 0.00007 0.00008 -0.00002 -0.00004 -0.00003 0.00001 0.00001 0.00008 -0.00002 -0.00003 -0.00004 0.00003 -0.00002 0.00003 0.00000 0.00005 0.00001 -0.00004 -0.00005 -0.00002 0.00002 -0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00004 -0.00003 -0.00001 0.00002 0.00000 -0.00003 0.00005 0.00000 -0.00005 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00002 0.00002 -0.00027 -0.00037 -0.00032 0.00000 0.00002 0.00007 0.00003 0.00004 -0.00002 -0.00006 -0.00019 -0.00015 0.00010 0.00011 0.00008 0.00006 0.00008 -0.00006 0.00005 -0.00013 0.00000 -0.00042 -0.00039 -0.00042 0.00065 0.00069 0.00068 -0.00006 0.00001 0.00000 0.00008 0.00004 0.00010 0.00011 0.00009 0.00010 0.00006 0.00007 0.00007 0.00009 0.00006 0.00004 0.00006 0.00003 0.00013 0.00015 0.00013 0.00045 0.00042 0.00047 0.00041 0.00038 0.00044 0.00041 0.00037 0.00043 0.00002 0.00003 0.00003 0.00004 0.00004 0.00005 0.00002 0.00003 0.00003 0.00000 0.00000 0.00003 -0.00002 0.00003 0.00001 0.00003 0.00001 0.00005 -0.00002 0.00001 0.00000 0.00000 -0.00001 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 0.00001 0.00000 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0.00024 0.00026 0.00028 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 -0.00006 -0.00005 0.00006 -0.00003 -0.00001 0.00007 -0.00002 0.00000 0.00006 -0.00009 0.00001 -0.00007 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00012 0.00011 -0.00011 0.00004 0.00012 -0.00005 -0.00001 -0.00009 0.00006 -0.00001 0.00007 -0.00002 -0.00001 -0.00003 0.00003 -0.00004 0.00003 0.00000 0.00008 -0.00001 -0.00004 -0.00005 -0.00002 0.00008 0.00000 0.00000 -0.00004 -0.00002 -0.00006 0.00005 0.00002 -0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00006 0.00005 -0.00006 0.00000 0.00002 0.00002 -0.00003 0.00005 0.00000 -0.00005 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00060 -0.00066 -0.00060 0.00014 0.00015 0.00021 0.00003 0.00006 0.00007 0.00000 -0.00014 -0.00007 0.00001 0.00002 0.00000 0.00030 0.00035 0.00021 0.00010 -0.00007 0.00003 -0.00092 -0.00092 -0.00094 0.00138 0.00142 0.00144 0.00007 -0.00006 -0.00009 -0.00004 -0.00011 0.00006 0.00008 0.00006 0.00009 0.00000 0.00003 0.00001 0.00006 -0.00002 0.00000 0.00005 -0.00004 0.00011 0.00016 0.00007 0.00069 0.00067 0.00074 0.00060 0.00057 0.00065 0.00065 0.00063 0.00071 0.00004 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00006 0.00006 4.36010 3.64705 3.48079 3.45973 3.88583 3.37956 3.61679 3.27297 3.29194 2.83875 2.82867 2.65790 2.51518 2.52762 2.81403 2.08242 2.07689 2.88120 2.08834 2.09199 2.88239 2.09028 2.08992 2.08508 2.08268 2.09115 2.08466 2.08412 2.08975 2.89539 2.07988 2.07994 2.08667 2.08662 2.08889 1.68862 1.47448 1.73398 2.09866 1.82220 1.64585 1.93489 2.07499 1.84894 2.09409 2.07964 1.99159 1.96909 1.92853 1.87555 1.85815 1.90705 1.97201 1.91981 1.85233 1.87658 1.90411 1.96902 1.95196 1.90676 1.84606 1.90127 1.90089 1.95624 1.95920 1.89834 1.98750 2.12803 2.16754 1.93371 1.92588 1.90843 1.91206 1.89120 1.89172 1.93618 1.93221 1.91216 1.89476 1.89273 1.89487 2.10102 2.00211 2.18005 1.88745 1.86230 1.86177 1.97273 1.97307 1.89990 1.95125 1.95107 1.90356 1.89363 1.88087 1.88088 1.16562 -1.01820 -2.89746 2.22652 0.14723 -1.90921 0.00178 -3.12451 -3.14010 -0.00064 3.12781 -0.01142 -3.13433 1.02168 -1.00705 -1.00096 2.99805 0.72429 -2.52396 -0.28648 1.90368 2.82609 -1.34575 0.72017 3.00895 -1.16836 0.89975 0.00201 -0.00253 3.12336 -0.00055 3.13879 1.41023 -1.71445 -2.81287 0.34564 -0.66951 2.48900 0.97916 -1.14156 3.06246 -1.07150 3.09097 1.01181 3.05383 0.93311 -1.14604 1.04797 -1.05682 3.13708 -1.02174 -3.12653 1.06737 3.11884 1.01405 -1.07523 -1.06297 1.06388 -3.14119 0.99474 3.12159 -1.08348 -3.12023 -0.99338 1.08474 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.004301 0.001069 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.807501e-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 1 1 2 2 3 4 4 5 5 6 7 8 8 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 17 17 17 18 18 18 5 10 13 16 5 16 17 6 7 11 12 9 13 16 13 19 20 14 21 22 15 23 24 25 26 27 28 29 30 18 31 32 33 34 35 2.3073 1.93 1.8419 1.8308 2.0563 1.7884 1.9139 1.732 1.742 1.5022 1.4969 1.4065 1.331 1.3376 1.4891 1.102 1.099 1.5247 1.1051 1.107 1.5253 1.1061 1.1059 1.1034 1.1021 1.1066 1.1032 1.1029 1.1058 1.5322 1.1006 1.1007 1.1042 1.1042 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 13 16 1 1 1 3 3 6 5 5 9 8 1 1 1 13 13 19 6 6 6 14 14 21 7 7 7 15 15 23 2 2 8 11 11 11 25 25 26 12 12 12 28 28 29 2 2 4 4 4 4 18 18 31 17 17 17 33 33 34 1 2 4 5 5 5 5 5 5 6 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 10 16 17 3 6 7 6 7 7 11 12 13 16 13 19 20 19 20 20 14 21 22 21 22 22 15 23 24 23 24 24 8 10 10 25 26 27 26 27 27 28 29 30 29 30 30 4 9 9 18 31 32 31 32 32 33 34 35 34 35 35 96.7494 84.4809 99.3496 120.2508 104.398 94.3064 110.8591 118.8815 105.9392 119.9833 119.1594 114.1062 112.8209 110.4923 107.4622 106.4649 109.2681 112.9861 109.9993 106.1288 107.5199 109.0932 112.8172 111.8412 109.2521 105.7725 108.9301 108.9131 112.0839 112.2564 108.7677 113.8793 121.9245 124.19 110.7944 110.3448 109.3445 109.5549 108.3592 108.384 110.9319 110.711 109.5583 108.5603 108.4444 108.57 120.3764 114.7125 124.911 108.1424 106.7013 106.672 113.0302 113.0489 108.8554 111.7986 111.7883 109.0674 108.4962 107.7653 107.7656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 5 5 5 16 16 13 13 17 17 16 16 16 1 3 7 1 3 6 5 5 5 5 5 5 13 9 9 8 8 1 1 19 19 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 4 4 4 31 31 31 32 32 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 5 5 5 10 10 10 13 13 16 16 16 16 17 17 17 6 6 6 7 7 7 11 11 11 12 12 12 9 13 13 16 16 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 3 6 7 13 19 20 8 10 4 9 2 9 18 31 32 11 11 11 12 12 12 14 21 22 15 23 24 16 2 10 2 4 2 8 2 8 2 8 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 33 34 35 33 34 35 33 34 66.8193 -58.3004 -165.9778 127.5622 8.4274 -109.4016 0.1002 -179.0244 -179.9186 -0.0371 179.2182 -0.6505 -179.5843 58.5367 -57.6997 -57.3683 171.7556 41.4872 -144.6183 -16.4105 109.0716 161.9753 -77.0535 41.3166 172.3209 -67.0232 51.4698 0.1111 -0.1413 178.9604 -0.0295 179.8458 80.7967 -98.2356 -161.1689 19.7988 -38.3603 142.6074 56.1008 -65.4105 175.4675 -61.3921 177.0966 57.9746 174.9657 53.4544 -65.6676 60.0049 -60.5894 179.699 -58.5758 -179.1701 61.1183 178.659 58.0647 -61.6469 -60.9063 60.9528 -179.9797 56.9917 178.8508 -62.0818 -178.779 -56.92 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 327.3422609999999 AuxInfo=1/0/N:14,15,18,11,12,17,10,13,16,8,9,6,7,5,3,4,1,2/E:(1,2)(4,5)(12,13)/CRV:8.3,9.3,10.2,11.2,14.4,15.1/rA:35SSS1SP4OON2N2CCCC3CCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s5;s5;;s8;s1;s6;s7;s2s8s10;s11;s12;s2s4s9;s4;s17;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.741886 0.000000 3.488407 6.828870 0.000000 6.327771 3.053847 9.574793 0.000000 2.104536 5.622476 1.900538 8.099726 0.000000 2.974231 5.715591 2.893722 7.878479 1.639228 0.000000 2.747196 6.316770 3.064328 8.478368 1.646760 2.643534 0.000000 3.435238 2.578110 6.128459 3.907661 4.603871 4.044401 5.234432 0.000000 4.507227 2.575061 7.434966 2.723455 5.866686 5.345560 6.331473 1.347994 0.000000 1.843078 2.846206 4.110965 5.579348 3.061510 3.146617 4.217682 2.498320 3.664746 0.000000 3.438896 5.670328 4.270928 7.325964 2.684120 1.470114 2.977844 3.562279 4.695680 3.638868 0.000000 4.100652 7.753734 3.316323 9.931142 2.663710 3.608707 1.467919 6.676063 7.779654 5.566040 4.034779 0.000000 2.643022 1.781801 5.478634 4.159431 4.154749 3.993734 4.981592 1.328596 2.255564 1.465498 3.961051 6.427117 0.000000 4.486665 5.913498 5.187060 7.283041 3.878196 2.333749 4.460090 3.520235 4.559876 4.067652 1.515265 5.455298 4.188539 0.000000 4.895491 8.321012 4.805141 10.179403 3.895291 4.692951 2.326547 7.225130 8.162479 6.499148 4.700663 1.516397 7.117452 6.158882 0.000000 4.742906 1.762684 7.892984 1.722475 6.431688 6.183089 6.926336 2.252125 1.331454 3.901385 5.725483 8.392163 2.456148 5.734243 8.775805 0.000000 7.258518 4.495033 10.394167 1.827798 8.775463 8.284837 9.021959 4.349818 3.002456 6.544010 7.453165 10.442298 5.080223 7.210321 10.566403 2.785060 0.000000 8.635699 5.674633 11.846085 2.665823 10.230828 9.787394 10.426102 5.842171 4.494597 7.953805 8.943338 11.836575 6.489291 8.700283 11.884663 4.089560 1.511260 0.000000 2.498244 3.727965 3.814939 6.224191 2.900210 2.503949 4.255916 2.719876 4.013522 1.120574 3.140408 5.513244 2.134374 3.311508 6.566445 4.517235 6.979484 8.438213 0.000000 2.433618 2.961671 4.249562 5.923093 3.647437 3.955089 4.920614 3.379200 4.391758 1.111194 4.660652 6.170571 2.167073 5.040988 7.194111 4.357549 7.099766 8.433855 1.784494 0.000000 4.131171 6.644217 4.545014 8.187292 3.052115 2.077890 2.855106 4.555075 5.596203 4.639560 1.105531 3.594146 4.985333 2.194278 4.076707 6.645825 8.207723 9.667654 4.179769 5.638678 0.000000 2.893660 4.873381 4.652343 6.424645 2.837654 2.138371 2.925716 2.859053 3.899521 3.243506 1.106149 4.207965 3.289327 2.187518 4.680594 4.864944 6.606780 8.077740 3.074770 4.332585 1.818032 0.000000 4.690935 8.288969 3.302631 10.447153 2.892349 3.427901 2.114109 6.958268 8.121359 5.905368 3.901261 1.105511 6.812649 5.166531 2.190469 8.855906 10.854768 12.288934 5.640667 6.538186 3.320861 4.353296 0.000000 4.264489 7.993622 3.039152 10.373501 2.926964 4.184113 2.108989 7.221963 8.349635 5.778690 4.864330 1.107489 6.781534 6.257139 2.189730 8.833169 11.046119 12.426440 5.804334 6.202019 4.567779 5.002476 1.820099 0.000000 4.930174 6.521435 4.926664 8.096578 3.993255 2.357345 4.808877 4.283665 5.396527 4.386872 2.164705 5.642785 4.766621 1.101121 6.533432 6.509512 8.097931 9.588674 3.433524 5.216204 2.702240 3.056443 5.191725 6.360732 0.000000 4.364972 5.097085 5.568044 6.365168 4.234829 2.840371 4.974946 2.668179 3.663258 3.573276 2.176514 6.138969 3.443424 1.100478 6.852926 4.832558 6.328931 7.821604 2.872418 4.522702 3.086223 2.403846 5.984891 6.864446 1.771924 0.000000 5.383350 6.635718 6.130279 7.620386 4.774985 3.270089 5.092752 4.113195 4.932049 5.059025 2.173235 5.985071 4.992253 1.095460 6.491150 6.202138 7.286079 8.727955 4.367730 6.066636 2.433598 2.741345 5.637176 6.891784 1.775533 1.771915 0.000000 5.133067 8.326625 5.333099 9.931522 4.168003 4.605229 2.611664 6.960378 7.830965 6.601119 4.293299 2.174980 7.056049 5.679154 1.097947 8.563802 10.134012 11.446621 6.598136 7.422934 3.518525 4.284329 2.515654 3.107645 6.142560 6.424150 5.846994 0.000000 4.642317 7.906348 5.151573 9.709180 4.116842 5.097361 2.519455 7.081596 7.918440 6.378703 5.061616 2.168362 6.896902 6.564570 1.100345 8.396996 10.184746 11.441151 6.632347 7.033760 4.599002 4.802946 3.100348 2.560038 7.051718 7.120526 6.938738 1.760550 0.000000 5.903303 9.384407 5.405641 11.259073 4.785876 5.596167 3.315674 8.314634 9.257239 7.516680 5.668782 2.171134 8.191047 7.084548 1.096113 9.867132 11.638336 12.942195 7.554870 8.162733 4.960663 5.733189 2.598955 2.535770 7.381772 7.840099 7.372769 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9.712509 0.000000 2.307300 5.802349 2.056303 8.299642 0.000000 3.211033 5.878115 3.124805 7.881041 1.731978 0.000000 2.993619 6.691382 3.274622 9.021461 1.741985 2.773328 0.000000 3.678921 2.673763 6.014945 4.010247 4.706530 4.038589 5.786284 0.000000 4.777662 2.681146 7.409785 2.779426 6.019099 5.307693 6.936922 1.406538 0.000000 1.929964 2.917371 4.110191 5.685155 3.177276 3.449431 4.500291 2.493306 3.721286 0.000000 3.590725 5.803450 4.546429 7.326205 2.803043 1.502250 3.162521 3.824359 4.830905 4.001907 0.000000 4.347428 8.127530 3.526757 10.516854 2.795723 3.819596 1.496860 7.224080 8.407498 5.814463 4.336843 0.000000 2.820379 1.841919 5.496045 4.235836 4.301684 4.146704 5.419993 1.330980 2.297624 1.489136 4.222815 6.849162 0.000000 4.702871 6.059791 5.500317 7.080969 4.045511 2.419474 4.658237 3.622713 4.442228 4.554049 1.524652 5.759977 4.446007 0.000000 5.126820 8.798029 5.005827 11.032125 4.063679 4.992738 2.410051 8.087081 9.136862 6.826122 5.143995 1.525302 7.713572 6.603377 0.000000 4.918204 1.830825 7.939937 1.788352 6.572428 6.168409 7.420194 2.286214 1.337562 3.942439 5.760081 8.909270 2.468991 5.608717 9.551239 0.000000 7.495668 4.601922 10.374609 1.913936 8.896484 8.116028 9.610256 4.377048 2.972192 6.592988 7.367865 11.092780 5.109575 6.769480 11.625975 2.823734 0.000000 8.920080 5.857462 11.894168 2.799442 10.392896 9.621891 11.039667 5.903817 4.497529 8.065463 8.813748 12.522241 6.576688 8.191473 12.979206 4.190792 1.532159 0.000000 2.493082 3.820354 3.551425 6.311551 2.828422 2.777289 4.391652 2.627305 4.004919 1.101964 3.578996 5.615159 2.124819 3.982746 6.786778 4.529144 6.964249 8.477592 0.000000 2.476897 3.058215 4.272226 6.048535 3.778720 4.333387 5.126169 3.333872 4.423518 1.099041 5.043026 6.322885 2.168789 5.612499 7.356818 4.408729 7.154327 8.572553 1.802951 0.000000 4.221939 6.748330 4.866314 8.215862 3.153622 2.116018 2.958839 4.888726 5.820997 4.954397 1.105102 3.889529 5.247244 2.202860 4.515279 6.718000 8.212051 9.608170 4.560998 5.958404 0.000000 2.932711 4.970957 4.856775 6.519794 2.905157 2.137808 3.141127 3.319398 4.230791 3.530065 1.107023 4.518155 3.582126 2.192242 5.159562 4.993449 6.730514 8.158502 3.416079 4.588596 1.803747 0.000000 4.999033 8.684410 3.598783 10.959990 3.079023 3.688615 2.130351 7.464638 8.674199 6.239603 4.242360 1.106130 7.249526 5.515879 2.195156 9.319348 11.375119 12.823338 5.855943 6.816509 3.676861 4.683717 0.000000 4.457637 8.282120 3.092804 10.888712 2.956015 4.289376 2.129991 7.578251 8.822587 5.853880 5.069470 1.105940 7.050188 6.465565 2.197152 9.246251 11.595039 13.043627 5.673285 6.179991 4.785802 5.216547 1.798273 0.000000 5.437542 6.981940 5.500355 8.041721 4.358976 2.632912 5.026054 4.474175 5.343583 5.223867 2.176341 5.915997 5.280863 1.103375 6.859132 6.556462 7.642658 9.050532 4.473473 6.219091 2.567886 3.106792 5.475005 6.597465 0.000000 4.525452 5.297187 5.561908 6.282297 4.220875 2.704742 5.132879 2.712221 3.552915 3.956845 2.169698 6.347700 3.670173 1.102104 7.276993 4.773364 5.998585 7.462644 3.386072 4.984969 3.109103 2.498001 6.203198 6.930770 1.801696 0.000000 5.354849 6.406815 6.512950 6.993538 4.917522 3.392085 5.262518 4.037758 4.548590 5.323594 2.160290 6.362009 4.985452 1.106593 7.002849 5.715039 6.479135 7.806034 4.895227 6.410907 2.526074 2.562425 6.133530 7.172619 1.791965 1.791216 0.000000 5.354896 8.830982 5.601320 10.805174 4.363291 4.952555 2.657872 7.957717 8.912905 7.026673 4.794571 2.178482 7.738495 6.191224 1.103158 9.390765 11.258627 12.571979 6.975120 7.688783 4.013153 4.818789 2.542540 3.112160 6.472281 6.963582 6.436558 0.000000 4.860055 8.443187 5.290510 10.739867 4.279201 5.414993 2.659405 8.068953 9.062492 6.691855 5.540410 2.175479 7.557825 7.050544 1.102869 9.324687 11.486423 12.802524 6.826157 7.136443 5.047887 5.340873 3.108663 2.538375 7.444429 7.619971 7.433530 1.791032 0.000000 6.141144 9.861182 5.549247 12.134964 4.925904 5.854416 3.385839 9.134654 10.212308 7.804432 6.086519 2.163048 8.756455 7.499929 1.105846 10.642677 12.720464 14.076527 7.713845 8.283716 5.393392 6.196820 2.539111 2.544956 7.648997 8.215927 7.907380 1.792144 1.793325 0.000000 7.118385 4.715770 10.008774 2.466836 8.402796 7.547293 8.981310 4.130817 2.800412 6.422291 6.648086 10.445121 4.981241 6.051583 10.908685 2.938961 1.100624 2.208693 6.749225 7.120942 7.412007 6.014686 10.696531 11.027217 6.956268 5.402980 5.639738 10.467089 10.810039 11.995734 0.000000 7.545485 4.700363 10.112412 2.466439 8.779659 7.901399 9.659930 4.120237 2.795449 6.411889 7.274865 11.126049 4.966745 6.529695 11.789640 2.930651 1.100658 2.208949 6.649431 6.952120 8.185498 6.763284 11.336778 11.592669 7.302096 5.657822 6.337985 11.460942 11.719170 12.869972 1.790483 0.000000 9.060596 6.065150 12.248895 2.998003 10.646657 9.969968 11.143331 6.365637 4.979348 8.410183 9.082690 12.620145 6.934991 8.592250 12.954394 4.523131 2.196206 1.104218 8.916249 8.922593 9.808137 8.340124 12.982401 13.165456 9.515673 7.950052 8.144649 12.518404 12.714562 14.052425 2.564332 3.128090 0.000000 9.400557 6.053757 12.334023 2.998282 10.947022 10.240923 11.697911 6.358892 4.976651 8.402579 9.551405 13.189987 6.924905 8.935549 13.705392 4.518122 2.196059 1.104195 8.841099 8.788763 10.405489 8.895686 13.515400 13.643277 9.771302 8.125373 8.643016 13.361467 13.497035 14.806633 3.127796 2.564036 1.792248 0.000000 9.590080 6.736096 12.406813 3.794218 10.893304 9.973475 11.529910 6.420164 5.040651 8.724844 9.095198 12.991154 7.249638 8.323785 13.453503 4.982686 2.162398 1.105395 9.029813 9.303371 9.848211 8.533902 13.213420 13.568242 9.110856 7.637701 7.847782 12.984015 13.350187 14.537978 2.554762 2.555472 1.784951 1.784935 0.000000 0.5282223 0.0987178 0.0946733 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= 228 228 229 229 229 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13203 NPrTT= 61849 LenC2= 10190 LenP2D= 28859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.33D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 232 232 233 233 233 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2544.84105603493 -2544.63438397252 0.206672062405 -2545.06861943138 -0.434235458857 -2544.89243747119 0.176181960190 -2545.27976529335 -0.387327822160 -2545.31398859546 -0.034223302104 -2545.32081262342 -0.006824027962 -2545.32180992570 -0.000997302279 -2545.32185541435 -0.000045488653 -2545.32186468942 -0.000009275070 -2545.32177175712 0.000092932294 -2545.32177044367 0.000001313460 -2545.32177257679 -0.000002133129 -2545.32177302177 -0.000000444972 -2545.32177318137 -0.000000159604 -2545.32177318627 -0.000000004903 -2545.32177318644 -0.000000000166 -2545.32177318654 -0.000000000098 -2545.32177318661 -0.000000000071 -2545.32177319 19 2.538869549769e+03 -1.018020745798e+04 3.017344312425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215216 IEndB= 215216 NGot= 402653184 MDV= 402519379 LenX= 402519379 LenY= 402454422 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. 1.16559465e+00 9.23294916e-01 7.05950385e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 16 15 8 8 7 7 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 0.020772757 -0.019551209 0.038547778 0.002246770 -0.044755455 0.010465350 -0.057900390 -0.049096123 -0.037737006 0.018051739 -0.026261373 0.012898214 0.016517566 -0.003307251 0.002187867 0.010566852 0.022756896 -0.023671820 -0.008183264 0.018330090 0.028424710 -0.030738860 0.007346822 -0.015301056 0.025691470 0.026360316 0.005386061 -0.002684588 -0.010485851 -0.029870610 0.002948592 0.012447941 -0.006952320 -0.005552441 0.006244595 0.012700920 0.013488582 0.005738080 -0.007380105 0.010116271 0.005594728 -0.006733801 -0.003313541 0.003605035 0.007158612 -0.016106234 0.009099271 -0.007924288 -0.005761396 0.026200157 -0.007799908 0.014967687 0.005913530 0.004889241 -0.000063784 -0.000771181 0.012599397 0.003304530 0.005931693 0.003357441 0.002357815 0.000840618 0.001770587 -0.001421627 -0.000097851 0.000596055 -0.002450918 -0.001940206 -0.000216640 -0.000701874 0.002039514 -0.002358986 -0.004262519 0.001342218 0.000486478 0.001238660 -0.001734470 0.002422024 0.001564720 0.006519981 0.001196523 0.000928372 0.003487045 -0.002799302 0.000013226 -0.003723557 0.000432574 -0.006105635 0.000983741 0.001196720 0.001503729 -0.004316122 -0.000667263 0.000046911 -0.003540892 0.002925804 -0.001609065 -0.001562913 0.003294361 0.000868734 -0.002845773 -0.002711814 -0.000338848 0.003207956 -0.000811799 0.057900390 0.014482378 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2545.37316605560 -2545.37317771269 -0.000011657085 -2545.37317755844 0.000000154245 -2545.37317778293 -0.000000224489 -2545.37317779695 -0.000000014017 -2545.37317780187 -0.000000004922 -2545.37317780235 -0.000000000478 -2545.37317780239 -0.000000000040 -2545.37317780239 0.000000000002 -2545.37317780 9 2.537097351882e+03 -1.002371763443e+04 2.940409017453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215216 IEndB= 215216 NGot= 402653184 MDV= 402519379 LenX= 402519379 LenY= 402454422 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.145380 -88.122857 -88.107364 -88.067297 -76.495307 -18.802968 -18.799542 -14.054798 -14.049138 -10.003804 -9.992534 -9.963754 -9.962466 -9.954483 -9.947569 -9.911351 -9.898966 -9.882910 -7.746407 -7.723946 -7.707115 -7.667875 -6.465783 -5.767725 -5.764323 -5.757964 -5.747475 -5.741550 -5.733462 -5.730363 -5.726721 -5.715862 -5.694450 -5.680857 -5.679801 -4.682670 -4.681838 -4.681019 -0.966758 -0.961102 -0.931097 -0.803530 -0.770745 -0.737794 -0.728572 -0.706167 -0.689505 -0.673731 -0.665520 -0.625412 -0.576671 -0.573769 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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 34 H 1S 2S 35 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 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|34 H 1S|2S|35 H 1S|2S 0.74115 1.22718 0.97974 1.00717 1.08908 0.89842 1.79270 1.80655 1.79286 0.21247 0.20997 0.21277 0.61370 0.79807 0.61183 0.53861 0.84158 0.57647 0.74111 1.22724 0.97914 1.00635 1.09823 0.87041 1.79290 1.79892 1.80219 0.21130 0.21014 0.20984 0.63264 0.71255 0.75150 0.38027 0.59243 0.69457 0.74115 1.22721 0.97899 1.00897 1.08511 0.92660 1.79750 1.79878 1.79658 0.21203 0.21164 0.21214 0.67320 0.69257 0.66262 0.72128 0.75138 0.71159 0.74108 1.22729 0.97850 1.00694 1.09191 0.84602 1.79122 1.79884 1.80457 0.21176 0.21067 0.20993 0.61091 0.70666 0.77814 0.36223 0.58604 0.75483 0.74240 1.22706 0.95700 1.02421 1.02276 0.60920 1.82932 1.82881 1.82755 0.16550 0.16538 0.16515 0.54382 0.54595 0.53689 0.48662 0.36490 0.37983 1.13254 0.85926 0.94700 0.96153 1.19566 1.04292 1.12872 0.43380 0.31339 0.43508 1.13251 0.85932 0.94233 0.96590 1.00832 1.24396 1.12296 0.27585 0.48867 0.44456 1.16003 0.82998 0.90874 0.80130 0.88480 0.97583 0.97459 0.08676 0.17045 0.26671 1.16001 0.83006 0.90394 0.79179 0.87637 1.04748 0.91914 0.04512 0.24964 0.19434 1.17428 0.81420 0.70968 0.88144 0.82464 0.96024 0.87403 0.06861 0.28531 0.16593 1.17448 0.81420 0.75330 0.60358 0.88542 0.78792 0.88726 0.11705 0.07024 0.11273 1.17448 0.81426 0.75239 0.59835 0.65066 0.97152 0.93916 0.02532 0.17964 0.11279 1.17461 0.81395 0.78172 0.46197 0.89067 0.82688 0.80277 -0.08582 0.10198 0.21431 1.17421 0.81435 0.72622 0.68892 0.90766 0.91941 0.89480 0.17577 0.20185 0.16460 1.17423 0.81437 0.72775 0.67519 0.92023 0.92791 0.86953 0.19954 0.21658 0.12512 1.17463 0.81400 0.78775 0.61955 0.87892 0.81726 0.83412 0.11691 0.20556 0.20732 1.17438 0.81421 0.72814 0.75608 0.89602 0.80119 0.92363 0.09836 0.15888 0.21702 1.17421 0.81439 0.72199 0.69529 0.85921 0.92910 0.92796 0.11598 0.21916 0.20517 0.49845 0.17992 0.50596 0.19347 0.51507 0.26082 0.51087 0.25799 0.51463 0.26167 0.51170 0.25177 0.50842 0.26479 0.50539 0.21948 0.50628 0.29073 0.50857 0.26084 0.50805 0.25561 0.50611 0.28202 0.50825 0.20581 0.50805 0.20470 0.50827 0.25930 0.50824 0.25887 0.50674 0.25982 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 S S S S P O O N N 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 0.049702 0.288279 -0.209332 0.282465 0.577648 -0.449885 -0.484384 -0.059174 -0.017881 -0.758366 -0.206179 -0.218571 0.016957 -0.667784 -0.650457 -0.456009 -0.567913 -0.662458 0.321633 0.300565 0.224111 0.231146 0.223704 0.236530 0.226784 0.275131 0.202984 0.230591 0.236342 0.211871 0.285947 0.287242 0.232437 0.232886 0.233434 0.00000 9.07211606e-01 9.43600895e-01 8.84098249e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3059 2.3984 2.2472 4.0149 -117.8401 -140.5747 -154.5543 -3.7397 -9.2582 1.7536 19.8163 -2.9184 -16.8979 -3.7397 -9.2582 1.7536 112.4294 146.6586 -0.1422 23.6375 138.3048 63.0203 24.9357 48.5327 -6.1415 10.2249 -10662.7749 -1768.7818 -1220.0013 140.5509 -649.5407 19.8058 36.0098 -428.2459 34.0756 -2388.8371 -2332.1701 -501.0475 26.2274 -128.8543 5.7339 0 -2545.3731778 6.375E-9 7.684E-6 14.7329251,-2.1697493,-12.5631758,-2.7803558,-6.883242,1.3037599 C01 [X(C9H17N2O2P1S4)] 0.9072116 0.9436009 0.8840982 @ -0.000005276 0.000000725 -0.000003640 0.000014451 0.000004808 -0.000000064 0.000002239 -0.000011693 -0.000009195 0.000007248 -0.000000221 0.000000468 0.000022031 -0.000005848 -0.000007722 -0.000011813 0.000030068 0.000005524 -0.000006134 0.000000942 0.000030735 0.000018751 -0.000006655 0.000006320 -0.000004178 -0.000003658 0.000002098 -0.000002353 0.000002602 0.000008413 -0.000005475 -0.000026076 -0.000010797 0.000012345 -0.000001729 -0.000009639 -0.000019143 0.000004826 -0.000010846 0.000010423 0.000001048 0.000005154 0.000000415 0.000006952 -0.000000713 -0.000017211 0.000001013 -0.000004015 -0.000003560 0.000006285 -0.000006611 0.000003931 0.000000783 0.000000590 0.000000707 -0.000001042 -0.000001492 -0.000000923 0.000000468 -0.000005118 0.000001391 0.000002148 0.000002463 0.000000533 0.000001202 0.000003091 -0.000002522 -0.000001740 0.000001629 -0.000004561 0.000000022 0.000003773 -0.000001321 0.000000306 0.000000027 -0.000004242 -0.000001217 -0.000002451 -0.000005153 0.000002751 -0.000000470 -0.000002360 -0.000002495 0.000000521 0.000002198 -0.000003835 -0.000000261 -0.000000856 -0.000006110 0.000003480 0.000000834 -0.000000226 0.000000803 0.000000339 -0.000000048 0.000000946 0.000000021 0.000001283 -0.000000934 -0.000000756 0.000002301 -0.000001725 -0.000000022 0.000002058 -0.000000341 327.3422609999999 AuxInfo=1/0/N:18,17,10,13,16,8,9,1,4,2;14,15,11,12,6,7,5,3/E:;(1,2)(3,4)(5,6)/CRV:4.3,5.3,6.2,7.2,8.1;8.1/rA:35S1SS1SPOON2N2CCCC3CCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;;s8;s1;s6;s7;s2s8s10;s11;s12;s2s4s9;s4;s17;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000217082 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C9H17N2O2PS4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 327.3422609999999 0 1 AuxInfo=1/0/N:18,17,10,13,16,8,9,1,4,2;14,15,11,12,6,7,5,3/E:;(1,2)(3,4)(5,6)/CRV:4.3,5.3,6.2,7.2,8.1;8.1/rA:35S1SS1SPOON2N2CCCC3CCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;;s8;s1;s6;s7;s2s8s10;s11;s12;s2s4s9;s4;s17;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27019.inp" -scrdir="/scratch/" chk=000217082-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000217082 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 32 32 32 32 31 16 16 14 14 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 31.9720718 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 2 2 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 (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| 0.000266 0.000048 0.084696 0.026880 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.736790e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2000.8380368558 254 560 254 90 90 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 35 35 35 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 0 327.3422609999999 AuxInfo=1/0/N:18,17,10,13,16,8,9,1,4,2;14,15,11,12,6,7,5,3/E:;(1,2)(3,4)(5,6)/CRV:4.3,5.3,6.2,7.2,8.1;8.1/rA:35S1SS1SPOON2N2CCCC3CCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;;s8;s1;s6;s7;s2s8s10;s11;s12;s2s4s9;s4;s17;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.828861 0.000000 3.785822 6.988241 0.000000 6.538973 3.140297 9.712509 0.000000 2.307300 5.802349 2.056302 8.299643 0.000000 3.211033 5.878114 3.124806 7.881041 1.731978 0.000000 2.993619 6.691381 3.274622 9.021461 1.741985 2.773328 0.000000 3.678921 2.673763 6.014944 4.010247 4.706530 4.038589 5.786284 0.000000 4.777662 2.681147 7.409784 2.779426 6.019099 5.307692 6.936922 1.406538 0.000000 1.929964 2.917371 4.110191 5.685156 3.177276 3.449431 4.500291 2.493305 3.721286 0.000000 3.590726 5.803450 4.546429 7.326205 2.803044 1.502249 3.162521 3.824359 4.830905 4.001908 0.000000 4.347428 8.127530 3.526757 10.516854 2.795723 3.819596 1.496861 7.224080 8.407498 5.814463 4.336843 0.000000 2.820379 1.841919 5.496045 4.235837 4.301684 4.146704 5.419993 1.330980 2.297624 1.489137 4.222816 6.849162 0.000000 4.702871 6.059792 5.500317 7.080969 4.045512 2.419474 4.658237 3.622714 4.442229 4.554049 1.524652 5.759977 4.446008 0.000000 5.126820 8.798029 5.005827 11.032125 4.063679 4.992738 2.410051 8.087082 9.136862 6.826122 5.143995 1.525301 7.713572 6.603377 0.000000 4.918204 1.830826 7.939937 1.788352 6.572429 6.168409 7.420194 2.286214 1.337562 3.942439 5.760082 8.909270 2.468992 5.608717 9.551239 0.000000 7.495668 4.601923 10.374609 1.913936 8.896485 8.116028 9.610256 4.377049 2.972193 6.592989 7.367866 11.092781 5.109576 6.769482 11.625976 2.823734 0.000000 8.920080 5.857463 11.894169 2.799442 10.392897 9.621891 11.039667 5.903818 4.497530 8.065464 8.813749 12.522242 6.576688 8.191474 12.979207 4.190792 1.532159 0.000000 2.493082 3.820354 3.551425 6.311551 2.828423 2.777289 4.391652 2.627304 4.004918 1.101964 3.578997 5.615160 2.124819 3.982746 6.786778 4.529144 6.964249 8.477592 0.000000 2.476897 3.058215 4.272226 6.048535 3.778721 4.333386 5.126168 3.333871 4.423518 1.099041 5.043026 6.322885 2.168788 5.612499 7.356817 4.408729 7.154327 8.572553 1.802951 0.000000 4.221939 6.748330 4.866314 8.215861 3.153622 2.116017 2.958839 4.888726 5.820996 4.954396 1.105101 3.889530 5.247244 2.202859 4.515279 6.718000 8.212051 9.608170 4.560997 5.958404 0.000000 2.932711 4.970957 4.856775 6.519794 2.905157 2.137808 3.141127 3.319398 4.230790 3.530065 1.107023 4.518156 3.582126 2.192242 5.159563 4.993449 6.730515 8.158503 3.416079 4.588596 1.803746 0.000000 4.999033 8.684410 3.598783 10.959990 3.079023 3.688616 2.130351 7.464638 8.674199 6.239603 4.242360 1.106130 7.249527 5.515880 2.195156 9.319349 11.375120 12.823339 5.855943 6.816509 3.676862 4.683718 0.000000 4.457637 8.282120 3.092804 10.888712 2.956015 4.289376 2.129992 7.578251 8.822587 5.853880 5.069470 1.105940 7.050188 6.465565 2.197152 9.246252 11.595040 13.043628 5.673285 6.179991 4.785802 5.216548 1.798273 0.000000 5.437542 6.981941 5.500355 8.041721 4.358976 2.632912 5.026054 4.474175 5.343583 5.223867 2.176341 5.915997 5.280863 1.103375 6.859133 6.556462 7.642658 9.050533 4.473473 6.219091 2.567886 3.106793 5.475005 6.597465 0.000000 4.525452 5.297187 5.561909 6.282297 4.220875 2.704742 5.132879 2.712222 3.552915 3.956846 2.169698 6.347701 3.670174 1.102104 7.276993 4.773364 5.998585 7.462644 3.386072 4.984969 3.109102 2.498000 6.203198 6.930770 1.801696 0.000000 5.354848 6.406815 6.512950 6.993538 4.917522 3.392084 5.262517 4.037758 4.548589 5.323594 2.160289 6.362008 4.985452 1.106592 7.002849 5.715038 6.479136 7.806035 4.895226 6.410906 2.526073 2.562424 6.133530 7.172619 1.791965 1.791215 0.000000 5.354897 8.830982 5.601320 10.805174 4.363292 4.952555 2.657872 7.957717 8.912905 7.026673 4.794572 2.178482 7.738495 6.191224 1.103159 9.390766 11.258628 12.571980 6.975121 7.688784 4.013153 4.818790 2.542541 3.112160 6.472282 6.963582 6.436558 0.000000 4.860054 8.443186 5.290509 10.739866 4.279201 5.414992 2.659405 8.068952 9.062491 6.691855 5.540409 2.175478 7.557825 7.050544 1.102869 9.324687 11.486423 12.802524 6.826157 7.136443 5.047886 5.340872 3.108663 2.538375 7.444429 7.619970 7.433529 1.791032 0.000000 6.141145 9.861182 5.549247 12.134964 4.925904 5.854416 3.385839 9.134654 10.212308 7.804432 6.086519 2.163047 8.756456 7.499929 1.105846 10.642678 12.720465 14.076528 7.713845 8.283716 5.393392 6.196820 2.539111 2.544956 7.648997 8.215927 7.907379 1.792144 1.793326 0.000000 7.118385 4.715771 10.008774 2.466836 8.402796 7.547293 8.981310 4.130818 2.800413 6.422291 6.648086 10.445122 4.981241 6.051584 10.908685 2.938961 1.100625 2.208693 6.749224 7.120942 7.412007 6.014686 10.696532 11.027218 6.956269 5.402980 5.639738 10.467089 10.810039 11.995735 0.000000 7.545485 4.700364 10.112412 2.466439 8.779659 7.901398 9.659929 4.120237 2.795449 6.411890 7.274865 11.126049 4.966745 6.529696 11.789640 2.930651 1.100657 2.208949 6.649430 6.952120 8.185498 6.763284 11.336779 11.592670 7.302096 5.657822 6.337985 11.460942 11.719169 12.869972 1.790482 0.000000 9.060596 6.065151 12.248894 2.998002 10.646657 9.969968 11.143331 6.365637 4.979348 8.410183 9.082690 12.620145 6.934991 8.592251 12.954394 4.523130 2.196206 1.104218 8.916249 8.922592 9.808136 8.340124 12.982402 13.165457 9.515673 7.950052 8.144649 12.518404 12.714562 14.052425 2.564331 3.128090 0.000000 9.400557 6.053757 12.334023 2.998282 10.947021 10.240922 11.697910 6.358892 4.976651 8.402579 9.551405 13.189987 6.924905 8.935549 13.705392 4.518121 2.196058 1.104194 8.841098 8.788762 10.405488 8.895686 13.515400 13.643277 9.771302 8.125373 8.643016 13.361467 13.497035 14.806632 3.127795 2.564035 1.792248 0.000000 9.590080 6.736096 12.406813 3.794218 10.893305 9.973474 11.529909 6.420165 5.040651 8.724845 9.095198 12.991154 7.249638 8.323786 13.453504 4.982686 2.162398 1.105395 9.029813 9.303371 9.848211 8.533902 13.213421 13.568242 9.110856 7.637701 7.847782 12.984015 13.350187 14.537979 2.554762 2.555472 1.784952 1.784936 0.000000 C9H17N2O2PS4 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 0 327.3422609999999 AuxInfo=1/0/N:18,17,10,13,16,8,9,1,4,2;14,15,11,12,6,7,5,3/E:;(1,2)(3,4)(5,6)/CRV:4.3,5.3,6.2,7.2,8.1;8.1/rA:35S1SS1SPOON2N2CCCC3CCC3CCHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;;s8;s1;s6;s7;s2s8s10;s11;s12;s2s4s9;s4;s17;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5282222 0.0987178 0.0946733 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= 13203 NPrTT= 61849 LenC2= 10190 LenP2D= 28859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.33D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 233 233 234 234 234 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2544.87452515861 -2544.43241837129 0.442106787322 -2545.03564625358 -0.603227882290 -2545.04960856391 -0.013962310333 -2545.35166374763 -0.302055183716 -2545.36523497201 -0.013571224376 -2545.37122628394 -0.005991311929 -2545.37266550950 -0.001439225561 -2545.37284068700 -0.000175177503 -2545.37284453410 -0.000003847104 -2545.37314856015 -0.000304026041 -2545.37314779851 0.000000761636 -2545.37314874991 -0.000000951406 -2545.37314967739 -0.000000927475 -2545.37314974891 -0.000000071523 -2545.37314975535 -0.000000006437 -2545.37314975619 -0.000000000842 -2545.37314975626 -0.000000000068 -2545.37314975626 -0.000000000003 -2545.37314976 19 2.537097598729e+03 -1.002371794264e+04 2.940409157300e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215632 IEndB= 215632 NGot= 402653184 MDV= 402518963 LenX= 402518963 LenY= 402454006 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652576 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= 650000000 NMat= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 6.69D+02 1.20D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 3.58D+02 3.65D+00. 105 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 2.52D+00 1.43D-01. 105 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 2.64D-03 6.38D-03. 77 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 6.32D-07 6.59D-05. 12 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 7.35D-11 7.22D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 1.32D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 512 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.329 23.062 196.483 21.528 -1.946 168.101 556.679 47.380 418.031 101.418 -34.843 376.923 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2703.900S 2017-11-21T14:25:56.000+01:00 -88.14539 -88.12286 -88.10735 -88.06728 -76.49529 -18.80296 -18.79954 -14.05480 -14.04915 -10.00381 -9.99254 -9.96374 -9.96246 -9.95448 -9.94758 -9.91135 -9.89896 -9.88291 -7.74642 -7.72395 -7.70710 -7.66786 -6.46577 -5.76774 -5.76434 -5.75798 -5.74748 -5.74156 -5.73347 -5.73035 -5.72671 -5.71585 -5.69443 -5.68084 -5.67979 -4.68265 -4.68182 -4.68100 -0.96676 -0.96110 -0.93109 -0.80353 -0.77075 -0.73780 -0.72857 -0.70616 -0.68950 -0.67374 -0.66552 -0.62541 -0.57667 -0.57377 -0.56037 -0.55157 -0.51928 -0.50662 -0.46770 -0.44844 -0.43658 -0.42914 -0.42781 -0.42073 -0.41580 -0.40173 -0.40080 -0.39209 -0.38239 -0.36583 -0.36443 -0.35610 -0.34961 -0.34613 -0.34051 -0.33592 -0.33232 -0.32923 -0.31357 -0.31026 -0.30671 -0.29121 -0.28588 -0.27198 -0.27115 -0.25534 -0.25366 -0.23766 -0.23096 -0.21966 -0.21770 -0.20918 -0.11023 -0.09355 -0.04751 -0.04621 -0.03886 -0.02852 -0.02003 -0.01228 0.00384 0.01570 0.06119 0.07499 0.08538 0.09112 0.09725 0.10137 0.10682 0.11176 0.11948 0.12397 0.13127 0.15116 0.15430 0.15745 0.16126 0.16289 0.17074 0.17322 0.17572 0.17773 0.18121 0.18522 0.18695 0.19435 0.20093 0.20894 0.25174 0.25289 0.25369 0.26040 0.26519 0.26687 0.26948 0.27035 0.27389 0.27639 0.28494 0.29162 0.30266 0.30632 0.30934 0.31314 0.33202 0.34612 0.34908 0.35702 0.37343 0.38354 0.39943 0.40749 0.41690 0.42840 0.45601 0.46102 0.47237 0.47782 0.48869 0.49939 0.50312 0.51672 0.52649 0.53041 0.54770 0.57222 0.57998 0.58798 0.59462 0.59858 0.60623 0.61440 0.62462 0.62646 0.65309 0.65625 0.68149 0.70931 0.73215 0.74599 0.76936 0.77965 0.78927 0.80050 0.82019 0.85090 0.86156 0.87127 0.88439 0.90366 0.91189 0.93300 0.94543 0.96320 0.97431 0.99759 1.01070 1.02659 1.04875 1.05421 1.06449 1.06864 1.07995 1.08181 1.08628 1.09396 1.10836 1.11928 1.13669 1.21600 1.23041 1.24235 1.26089 1.27575 1.29278 1.48950 1.52732 1.62540 4.60658 4.63682 4.74279 5.05541 5.06751 5.09882 5.10977 5.11963 5.12821 5.13205 5.14075 5.15745 5.19473 5.21929 5.23505 6.23614 7.27684 7.31019 7.41061 7.45560 22.37872 22.40169 22.46782 22.49501 22.50363 22.60414 22.61003 22.61072 22.63180 31.42049 31.52371 41.42372 41.48363 166.59753 191.46511 191.54120 191.65644 191.71986 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 S S S S P O O N N 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 0.049628 0.288379 -0.209335 0.282497 0.577715 -0.449969 -0.484410 -0.059117 -0.017866 -0.758128 -0.206023 -0.218496 0.016736 -0.667849 -0.650438 -0.456076 -0.567924 -0.662460 0.321559 0.300551 0.224091 0.231096 0.223684 0.236494 0.226801 0.275131 0.202998 0.230578 0.236336 0.211860 0.285948 0.287247 0.232439 0.232887 0.233436 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 S S S P O O N N C C C C C C C C C 0.049628 0.288379 -0.209335 0.282497 0.577715 -0.449969 -0.484410 -0.059117 -0.017866 -0.136018 0.249163 0.241682 0.016736 0.037081 0.028336 -0.456076 0.005270 0.036302 0.00000 9.47576649e-01 8.60872713e-01 9.25599150e-01 3.50329467e+02 2.30623470e+01 1.96483205e+02 2.15278233e+01 -1.94643023e+00 1.68100661e+02 -12.3843 -3.7280 -2.9081 0.0008 0.0011 0.0024 5.4172 18.3786 25.7688 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.8362 18.2954 25.7628 34.0340 36.8119 47.1326 63.6702 67.7001 72.8882 75.7166 86.6885 98.7380 108.0108 121.5698 145.8050 156.5239 204.6796 224.2695 233.3581 236.5421 247.7019 254.0869 263.9262 270.9731 297.5126 323.0294 329.1316 352.0134 396.4831 431.5833 444.7427 512.1226 554.2260 561.7302 581.0390 584.0285 611.6311 652.5583 665.1672 679.8381 728.6670 778.8955 807.6668 809.7004 857.5713 858.0797 870.2288 951.5719 984.4296 992.6612 1006.8930 1017.4682 1044.4460 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