Gaussian 09 GINC-KIMIK2020 CBGUSER 000250347 EM64L-G09RevD.01 10-Feb-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 228.16199999999986 0 1 AuxInfo=1/0/N:13,16,17,18,14,15,9,7,8,5,10,12,6,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32O1O1NNCC3C3C3CC3C3C3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s6;s5;s3s8;s1s4s5;s2s4s9;s7;s8;s10;s3;s14;s15s17;s5;s9;s9;s4;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22793.inp" -scrdir="/scratch/" chk=000250347.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 000250347 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 16 16 14 14 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 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 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 8 8 9 9 9 10 13 13 13 14 14 15 15 16 16 16 17 17 18 11 12 7 10 16 11 12 22 6 9 11 19 7 8 13 10 14 12 20 21 15 23 24 25 17 26 18 27 28 29 30 18 31 32 1.202 1.2051 1.4091 1.4101 1.4666 1.4314 1.4264 1.017 1.4816 1.5478 1.5423 1.1209 1.397 1.4428 1.4786 1.4364 1.4081 1.5161 1.111 1.1052 1.4087 1.1017 1.1026 1.0997 1.3844 1.0873 1.3839 1.0846 1.1054 1.1051 1.1047 1.4186 1.0888 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 11 11 12 6 6 6 9 9 11 5 5 7 3 3 6 6 6 10 5 5 5 12 12 20 3 3 8 1 1 4 2 2 4 7 7 7 23 23 24 8 8 17 10 10 18 3 3 3 28 28 29 14 14 18 15 15 17 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 10 16 16 12 22 22 9 11 19 11 19 19 7 8 8 6 13 13 10 14 14 12 20 21 20 21 21 8 15 15 4 5 5 4 9 9 23 24 25 24 25 25 17 26 26 18 27 27 28 29 30 29 30 30 18 31 31 17 32 32 108.8704 125.5223 125.6071 113.2955 123.3577 123.3442 113.5922 110.6247 109.9487 105.1313 109.7585 107.5284 125.6314 126.6795 107.6864 108.9126 121.7916 129.2935 107.2366 133.9238 118.838 106.7176 111.6931 112.1679 110.4243 110.7407 105.1678 107.2907 130.7261 121.9831 122.6956 130.0042 107.2568 123.0845 129.3411 107.5738 111.4656 111.3474 112.4219 106.5265 107.0216 107.7535 118.9501 120.1139 120.9338 117.3706 121.0258 121.6035 110.927 110.9037 110.7987 108.5094 108.003 107.5758 121.4292 119.9917 118.5788 121.4243 119.9362 118.6393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 16 16 7 7 16 16 7 7 7 10 10 10 12 12 22 22 11 11 22 22 9 9 11 11 19 19 6 6 6 11 11 11 19 19 19 6 6 9 9 19 19 5 5 8 8 5 5 7 7 3 3 3 6 6 6 6 6 14 14 6 6 10 10 5 5 20 20 21 21 3 3 8 8 8 8 26 26 10 10 27 27 14 14 31 31 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 7 7 7 7 10 10 10 10 16 16 16 16 16 16 11 11 11 11 12 12 12 12 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 8 8 8 8 13 13 13 13 13 13 10 10 10 10 14 14 14 14 12 12 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 6 13 6 13 8 15 8 15 28 29 30 28 29 30 1 5 1 5 2 9 2 9 7 8 7 8 7 8 12 20 21 12 20 21 12 20 21 1 4 1 4 1 4 3 13 3 13 10 14 10 14 23 24 25 23 24 25 3 15 3 15 17 26 17 26 2 4 2 4 2 4 18 27 18 27 18 31 18 31 17 32 17 32 15 32 15 32 -0.1102 179.3786 -179.987 -0.4981 -0.2569 179.8639 179.6198 -0.2595 -73.3036 47.3522 166.7486 106.8398 -132.5044 -13.108 177.1697 -0.652 -3.3979 178.7805 179.8728 -0.3867 0.4402 -179.8192 128.533 -52.1259 -113.516 65.8251 5.1009 -175.558 119.4922 -1.2799 -119.0645 -1.5903 -122.3623 119.8531 -116.9719 122.2561 4.4715 60.7635 -121.6299 -176.228 1.3786 -59.3138 118.2928 179.8765 0.4379 0.4312 -179.0074 179.9788 -0.5135 -0.5834 178.9243 171.4284 -69.7646 51.2612 -9.1965 109.6106 -129.3636 0.5138 -179.5941 -179.0814 0.8107 179.8467 -0.6819 -0.6901 178.7813 -179.0287 1.2523 -57.4492 122.8319 58.6266 -121.0924 179.4866 -0.416 -0.3774 179.72 0.1793 179.9914 -179.2877 0.5244 -0.1584 -179.9766 179.7436 -0.0746 0.2631 -179.9164 -179.5516 0.269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8564 LenP2D= 28663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.51D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00097 0.00662 0.00786 0.01006 0.01089 0.01306 0.01438 0.01581 0.01684 0.01720 0.01800 0.01982 0.01993 0.02049 0.02087 0.02146 0.02170 0.02191 0.03094 0.03567 0.04135 0.04505 0.05078 0.05432 0.06642 0.07180 0.07293 0.07418 0.07737 0.08709 0.09944 0.14471 0.15492 0.15958 0.15991 0.15999 0.16002 0.16005 0.16020 0.16030 0.16052 0.16105 0.17423 0.21185 0.21983 0.22394 0.23566 0.23973 0.24609 0.24968 0.25000 0.25034 0.25232 0.25419 0.26080 0.27378 0.28566 0.29993 0.31559 0.32495 0.33098 0.33142 0.33172 0.33439 0.33558 0.33641 0.33870 0.34238 0.34597 0.34931 0.34960 0.35211 0.35476 0.35795 0.36154 0.36934 0.38689 0.40244 0.41571 0.41871 0.42405 0.43427 0.44410 0.45368 0.46144 0.47079 0.50362 0.85552 1.03059 RFO step: Lambda=-1.49590346D-07. 1 2 3 0.00185083 0.00000451 0.00000000 0.00000537 0.00000320 0.00000320 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.36136 2.36658 2.66921 2.64903 2.76545 2.67065 2.66900 1.93402 2.84984 2.94915 2.93874 2.09114 2.64938 2.74627 2.83893 2.71724 2.68453 2.89509 2.08458 2.08422 2.66741 2.08196 2.09174 2.09212 2.66278 2.07113 2.66562 2.06983 2.09038 2.07908 2.09010 2.69274 2.07021 2.07045 1.90177 2.21820 2.16319 2.00491 2.13961 2.13856 2.01689 1.97239 1.89721 1.82172 1.91191 1.83422 2.20932 2.20010 1.87375 1.90136 2.11477 2.26702 1.86631 2.34396 2.07287 1.85703 1.95288 1.97564 1.90262 1.90676 1.86805 1.88154 2.26344 2.13819 2.17906 2.23234 1.87154 2.17770 2.23819 1.86728 1.92682 1.95284 1.95959 1.86538 1.87502 1.87986 2.07800 2.11490 2.09022 2.05062 2.12547 2.10709 1.93620 1.91964 1.93460 1.88985 1.89380 1.88843 2.11401 2.08819 2.08098 2.11262 2.08600 2.08456 -0.00453 3.12775 -3.13862 -0.00634 -0.00192 -3.13783 3.13246 -0.00345 -2.08827 0.00212 2.08972 1.06188 -3.13092 -1.04332 3.13069 0.01117 0.00462 -3.11491 -3.11762 0.03016 0.00846 -3.12694 2.19800 -0.95221 -1.98834 1.14463 0.04076 -3.10945 2.23973 0.16345 -1.94906 0.06258 -2.01370 2.15698 -1.89395 2.31295 0.20044 0.91303 -2.25151 3.11828 -0.04626 -1.15313 1.96552 -3.13985 0.01212 0.00904 -3.12217 3.13877 -0.01321 -0.01007 3.12113 3.13933 -1.06870 1.04758 -0.01374 2.06142 -2.10549 0.00736 -3.13942 -3.12575 0.01065 -3.14005 -0.01047 -0.00980 3.11979 3.09013 -0.05794 -1.08417 2.05095 0.95167 -2.19640 3.13164 -0.00613 -0.00353 -3.14130 0.00239 3.13995 -3.12737 0.01019 -0.00425 -3.14088 3.13356 -0.00307 0.00489 3.14153 -3.13268 0.00395 0.00000 0.00004 0.00006 -0.00008 0.00002 0.00003 0.00005 0.00003 0.00004 -0.00003 0.00004 -0.00003 0.00007 -0.00003 0.00005 -0.00002 0.00005 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00003 0.00000 -0.00005 0.00001 0.00006 0.00001 0.00001 -0.00001 0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00003 0.00008 -0.00005 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00006 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00005 0.00013 0.00005 0.00002 0.00001 0.00010 -0.00004 0.00001 0.00007 0.00003 0.00000 0.00002 -0.00002 0.00004 0.00000 0.00000 0.00004 0.00004 0.00001 0.00008 0.00003 0.00007 0.00003 -0.00005 0.00002 0.00006 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00005 0.00001 0.00008 -0.00002 -0.00018 0.00006 0.00005 -0.00004 -0.00001 0.00002 -0.00004 0.00002 -0.00003 0.00004 0.00000 0.00004 -0.00007 -0.00004 0.00002 0.00006 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00003 0.00007 -0.00004 -0.00003 0.00007 -0.00002 -0.00004 0.00006 -0.00004 0.00001 0.00004 -0.00005 0.00003 -0.00005 0.00002 -0.00025 0.00002 0.00017 0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00004 -0.00002 -0.00003 0.00005 -0.00048 -0.00022 -0.00037 -0.00011 0.00037 0.00036 0.00029 0.00028 -0.00485 -0.00497 -0.00483 -0.00474 -0.00486 -0.00472 0.00005 -0.00043 0.00027 -0.00021 0.00003 0.00044 -0.00019 0.00022 0.00108 0.00058 0.00109 0.00060 0.00122 0.00072 0.00004 0.00003 0.00012 0.00002 0.00001 0.00009 0.00004 0.00003 0.00011 -0.00032 0.00019 -0.00027 0.00024 -0.00045 0.00005 -0.00003 -0.00031 0.00039 0.00010 0.00026 0.00009 -0.00016 -0.00032 0.00052 0.00050 0.00049 0.00084 0.00082 0.00080 -0.00013 -0.00012 0.00000 0.00001 0.00007 0.00021 -0.00011 0.00003 0.00017 -0.00026 0.00012 -0.00031 0.00016 -0.00026 0.00014 -0.00010 0.00013 -0.00011 0.00007 0.00010 -0.00007 -0.00005 -0.00018 -0.00014 0.00006 0.00010 0.00008 0.00005 0.00005 0.00002 -0.00001 0.00003 0.00016 -0.00017 0.00004 0.00003 0.00005 0.00001 0.00008 -0.00014 0.00008 -0.00004 0.00012 -0.00012 0.00010 -0.00006 0.00008 -0.00008 0.00000 0.00001 0.00000 -0.00005 0.00000 0.00005 -0.00005 0.00002 -0.00004 0.00005 -0.00002 -0.00015 0.00002 0.00010 0.00001 0.00000 -0.00005 0.00007 -0.00002 0.00000 0.00001 -0.00002 0.00013 -0.00023 -0.00015 0.00000 0.00022 0.00003 -0.00020 0.00021 -0.00001 -0.00006 0.00030 -0.00024 0.00002 0.00001 -0.00003 0.00007 0.00013 -0.00004 -0.00002 -0.00003 -0.00011 0.00009 -0.00015 0.00005 0.00005 0.00000 -0.00005 -0.00005 0.00009 -0.00003 -0.00003 0.00004 0.00012 0.00003 -0.00022 0.00004 -0.00001 -0.00009 0.00009 -0.00001 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0.00010 -0.00010 0.00004 0.00002 -0.00001 -0.00002 0.00004 0.00006 0.00003 0.00005 0.00003 0.00008 -0.00006 -0.00012 0.00008 0.00011 0.00003 0.00002 -0.00004 0.00007 -0.00003 0.00000 0.00003 -0.00003 0.00017 -0.00022 -0.00007 -0.00001 0.00004 0.00009 -0.00016 0.00017 -0.00002 -0.00005 0.00026 -0.00021 -0.00002 0.00005 -0.00003 0.00013 0.00005 -0.00008 -0.00001 0.00003 -0.00011 0.00011 -0.00017 0.00005 0.00006 0.00001 -0.00006 -0.00009 0.00015 -0.00007 -0.00006 0.00011 0.00009 0.00000 -0.00016 0.00000 0.00001 -0.00004 0.00004 0.00002 -0.00008 0.00006 -0.00021 -0.00006 0.00032 -0.00009 -0.00005 0.00008 0.00000 0.00003 -0.00003 -0.00004 0.00005 0.00000 -0.00031 -0.00016 -0.00020 -0.00005 0.00000 0.00044 -0.00011 0.00033 -0.00615 -0.00644 -0.00617 -0.00602 -0.00631 -0.00604 0.00001 -0.00041 0.00027 -0.00015 0.00009 0.00046 -0.00017 0.00020 0.00214 0.00101 0.00208 0.00095 0.00202 0.00089 -0.00009 -0.00019 -0.00003 0.00009 -0.00001 0.00015 -0.00002 -0.00012 0.00005 -0.00033 0.00011 -0.00026 0.00018 -0.00018 0.00025 -0.00047 -0.00064 0.00049 0.00032 0.00047 0.00049 -0.00049 -0.00047 -0.00009 -0.00006 0.00010 0.00010 0.00013 0.00028 0.00030 -0.00010 0.00029 -0.00012 -0.00013 0.00006 -0.00010 0.00009 0.00007 -0.00031 0.00020 -0.00018 0.00008 -0.00030 -0.00023 -0.00014 0.00027 0.00036 0.00017 0.00018 -0.00002 -0.00001 -0.00021 -0.00018 -0.00030 -0.00027 -0.00001 -0.00003 -0.00002 -0.00005 2.36134 2.36658 2.66934 2.64886 2.76550 2.67074 2.66917 1.93408 2.84995 2.94902 2.93892 2.09107 2.64951 2.74623 2.83906 2.71719 2.68463 2.89499 2.08462 2.08423 2.66740 2.08194 2.09178 2.09219 2.66281 2.07118 2.66565 2.06991 2.09032 2.07895 2.09018 2.69284 2.07024 2.07047 1.90173 2.21827 2.16316 2.00491 2.13964 2.13853 2.01706 1.97217 1.89715 1.82171 1.91195 1.83431 2.20916 2.20026 1.87373 1.90131 2.11503 2.26680 1.86629 2.34400 2.07284 1.85716 1.95293 1.97556 1.90261 1.90678 1.86794 1.88165 2.26328 2.13824 2.17912 2.23236 1.87148 2.17761 2.23834 1.86721 1.92675 1.95296 1.95969 1.86538 1.87486 1.87987 2.07800 2.11486 2.09026 2.05064 2.12539 2.10715 1.93600 1.91958 1.93492 1.88976 1.89376 1.88851 2.11401 2.08822 2.08095 2.11258 2.08605 2.08455 -0.00484 3.12759 -3.13882 -0.00639 -0.00193 -3.13739 3.13235 -0.00312 -2.09442 -0.00432 2.08355 1.05585 -3.13723 -1.04937 3.13070 0.01076 0.00489 -3.11505 -3.11753 0.03062 0.00829 -3.12674 2.20014 -0.95121 -1.98626 1.14558 0.04278 -3.10856 2.23964 0.16326 -1.94908 0.06267 -2.01372 2.15713 -1.89397 2.31283 0.20049 0.91270 -2.25141 3.11803 -0.04608 -1.15331 1.96577 -3.14032 0.01148 0.00953 -3.12185 3.13924 -0.01273 -0.01056 3.12066 3.13924 -1.06876 1.04767 -0.01364 2.06155 -2.10521 0.00766 -3.13953 -3.12546 0.01053 -3.14018 -0.01040 -0.00991 3.11987 3.09021 -0.05825 -1.08396 2.05077 0.95175 -2.19671 3.13141 -0.00627 -0.00326 -3.14094 0.00256 3.14013 -3.12739 0.01018 -0.00446 -3.14106 3.13327 -0.00334 0.00488 3.14149 -3.13270 0.00391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000020 0.009618 0.001851 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.350660e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 8 8 9 9 9 10 13 13 13 14 14 15 15 16 16 16 17 17 18 11 12 7 10 16 11 12 22 6 9 11 19 7 8 13 10 14 12 20 21 15 23 24 25 17 26 18 27 28 29 30 18 31 32 1.2496 1.2523 1.4125 1.4018 1.4634 1.4132 1.4124 1.0234 1.5081 1.5606 1.5551 1.1066 1.402 1.4533 1.5023 1.4379 1.4206 1.532 1.1031 1.1029 1.4115 1.1017 1.1069 1.1071 1.4091 1.096 1.4106 1.0953 1.1062 1.1002 1.106 1.4249 1.0955 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 7 10 11 11 12 6 6 6 9 9 11 5 5 7 3 3 6 6 6 10 5 5 5 12 12 20 3 3 8 1 1 4 2 2 4 7 7 7 23 23 24 8 8 17 10 10 18 3 3 3 28 28 29 14 14 18 15 15 17 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 10 16 16 12 22 22 9 11 19 11 19 19 7 8 8 6 13 13 10 14 14 12 20 21 20 21 21 8 15 15 4 5 5 4 9 9 23 24 25 24 25 25 17 26 26 18 27 27 28 29 30 29 30 30 18 31 31 17 32 32 108.9635 127.0935 123.9416 114.8728 122.5905 122.5305 115.5591 113.0094 108.7024 104.3771 109.5445 105.0933 126.5844 126.0562 107.3579 108.9396 121.1674 129.8904 106.9318 134.2988 118.767 106.4 111.8915 113.1959 109.0118 109.2491 107.0312 107.8041 129.6858 122.5093 124.8509 127.9039 107.2313 124.7729 128.239 106.987 110.3984 111.8897 112.2764 106.8784 107.4309 107.7082 119.0606 121.1749 119.761 117.4918 121.7806 120.7272 110.9362 109.9875 110.8442 108.2807 108.507 108.1992 121.124 119.6443 119.2313 121.0441 119.519 119.4362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 16 16 7 7 16 16 7 7 7 10 10 10 12 12 22 22 11 11 22 22 9 9 11 11 19 19 6 6 6 11 11 11 19 19 19 6 6 9 9 19 19 5 5 8 8 5 5 7 7 3 3 3 6 6 6 6 6 14 14 6 6 10 10 5 5 20 20 21 21 3 3 8 8 8 8 26 26 10 10 27 27 14 14 31 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 7 7 7 7 10 10 10 10 16 16 16 16 16 16 11 11 11 11 12 12 12 12 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 8 8 8 8 13 13 13 13 13 13 10 10 10 10 14 14 14 14 12 12 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 6 13 6 13 8 15 8 15 28 29 30 28 29 30 1 5 1 5 2 9 2 9 7 8 7 8 7 8 12 20 21 12 20 21 12 20 21 1 4 1 4 1 4 3 13 3 13 10 14 10 14 23 24 25 23 24 25 3 15 3 15 17 26 17 26 2 4 2 4 2 4 18 27 18 27 18 31 18 31 17 32 17 32 15 32 15 -0.2597 179.2069 -179.8298 -0.3631 -0.1101 -179.7842 179.4765 -0.1976 -119.6491 0.1214 119.7319 60.8411 -179.3885 -59.778 179.3756 0.6398 0.2648 -178.471 -178.6266 1.7282 0.4847 -179.1604 125.9359 -54.5579 -113.9236 65.5826 2.3355 -178.1583 128.3273 9.3651 -111.6727 3.5856 -115.3766 123.5856 -108.5154 132.5224 11.4845 52.3125 -129.0023 178.6644 -2.6504 -66.0694 112.6158 -179.9002 0.6946 0.5181 -178.8872 179.8383 -0.7571 -0.5772 178.8275 179.8703 -61.2321 60.0219 -0.7872 118.1105 -120.6356 0.4217 -179.8757 -179.0922 0.6104 -179.9118 -0.5997 -0.5616 178.7506 177.0515 -3.3196 -62.1182 117.5107 54.5265 -125.8447 179.4297 -0.3513 -0.2024 -179.9834 0.1368 179.9056 -179.1852 0.5836 -0.2435 -179.9592 179.5399 -0.1758 0.2803 179.9963 -179.4895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.16199999999986 AuxInfo=1/0/N:13,16,17,18,14,15,9,7,8,5,10,12,6,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32O1O1NNCC3C3C3CC3C3C3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s6;s5;s3s8;s1s4s5;s2s4s9;s7;s8;s10;s3;s14;s15s17;s5;s9;s9;s4;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.589868 0.000000 4.813282 6.817498 0.000000 2.313532 2.315954 5.654809 0.000000 2.491414 3.640865 3.717417 2.395312 0.000000 3.093773 4.652558 2.283315 3.460301 1.481578 0.000000 3.874381 5.989719 1.409131 4.734962 2.560943 1.397041 0.000000 3.792079 4.829363 2.292516 3.872633 2.613547 1.442825 2.293083 0.000000 3.635791 2.463149 4.693353 2.374654 1.547809 2.535029 3.715481 3.180317 0.000000 4.792296 6.245232 1.410069 5.256941 3.759764 2.318041 2.293302 1.436427 4.464234 0.000000 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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 1.13244 0.85922 0.97660 0.81862 1.18844 1.11341 1.11151 0.38515 0.34931 0.21398 1.13244 0.85923 0.97549 0.82168 1.08080 1.04317 1.28918 0.27976 0.28340 0.39854 1.15914 0.83107 0.81905 0.72321 0.96204 0.97087 1.15887 0.06999 0.11005 0.41738 1.15925 0.83100 0.83664 0.70802 1.04229 1.06890 0.98897 0.28837 0.33036 0.14713 1.17421 0.81399 0.71734 0.68245 0.89900 0.92416 0.84666 0.06069 0.21119 0.03794 1.17420 0.81389 0.73845 0.38523 0.88655 0.89522 0.86880 -0.18419 -0.14872 0.25415 1.17434 0.81393 0.75534 0.34593 0.83198 0.91197 0.83049 0.01668 -0.04656 0.21143 1.17426 0.81375 0.74746 0.45671 0.90016 0.92807 0.81591 -0.11667 -0.06080 0.22133 1.17421 0.81415 0.72421 0.66307 0.89186 0.90275 0.90671 0.14830 0.16910 0.16737 1.17431 0.81387 0.75886 0.31269 0.93691 0.82835 0.83393 -0.04666 -0.03856 0.20631 1.17457 0.81392 0.79475 0.25638 0.79747 0.77026 0.91442 0.13321 0.12498 0.09715 1.17455 0.81405 0.79747 0.22882 0.84278 0.80146 0.84741 0.12184 0.11920 0.11378 1.17412 0.81431 0.72229 0.70799 0.94153 0.88692 0.93292 0.23308 0.16028 0.21495 1.17431 0.81395 0.74983 0.53660 0.94656 0.91954 0.77799 0.17729 0.02696 0.24558 1.17429 0.81409 0.74708 0.51203 0.93744 0.91658 0.79851 0.16597 0.04734 0.25768 1.17422 0.81439 0.73254 0.71658 0.80424 0.93569 0.95829 0.10562 0.18802 0.21371 1.17435 0.81411 0.75047 0.53088 0.91311 0.93904 0.77661 -0.00666 0.14907 0.25250 1.17437 0.81413 0.75262 0.52520 0.92124 0.92884 0.77331 0.02493 0.06333 0.24933 0.50690 0.25634 0.50244 0.21438 0.50726 0.22737 0.48598 0.17364 0.51058 0.25397 0.50803 0.24192 0.51077 0.25602 0.52198 0.23700 0.52078 0.24919 0.51116 0.25120 0.51062 0.24977 0.51008 0.24996 0.51941 0.25437 0.51911 0.25554 3.9764 -3.1269 1.5001 5.2763 -98.6593 -97.1102 -113.6036 -0.3418 3.8462 -9.7061 4.4651 6.0141 -10.4792 -0.3418 3.8462 -9.7061 94.8288 6.1097 11.6518 22.9265 -36.9215 -35.2334 -3.2122 5.4365 -0.3226 21.5253 -3413.9294 -1710.6824 -533.6656 107.3877 163.1502 28.9444 -25.9304 -23.7315 -29.4891 -864.3500 -675.6042 -421.6703 -85.6776 -6.4127 -23.5039 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 0 228.16199999999986 AuxInfo=1/0/N:13,16,17,18,14,15,9,7,8,5,10,12,6,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32O1O1NNCC3C3C3CC3C3C3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s6;s5;s3s8;s1s4s5;s2s4s9;s7;s8;s10;s3;s14;s15s17;s5;s9;s9;s4;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.690626 0.000000 4.840786 7.047574 0.000000 2.361567 2.362350 5.784800 0.000000 2.523377 3.701419 3.755075 2.391179 0.000000 3.115565 4.842961 2.290459 3.560530 1.508071 0.000000 3.917152 6.152154 1.412487 4.824292 2.600028 1.401994 0.000000 3.790321 5.137394 2.294615 4.042307 2.639347 1.453266 2.300714 0.000000 3.685569 2.508073 4.759450 2.367736 1.560622 2.596275 3.769899 3.265885 0.000000 4.794017 6.550501 1.401806 5.424812 3.787931 2.323080 2.290647 1.437903 4.542909 0.000000 1.249575 3.569777 4.671256 1.413247 1.555115 2.554617 3.651674 3.296583 2.461536 4.524263 0.000000 3.567500 1.252340 5.924310 1.412372 2.476429 3.671601 4.973530 4.114470 1.532013 5.525447 2.381416 0.000000 4.433253 6.892940 2.539375 5.533081 3.264821 2.631350 1.502297 3.779450 4.481465 3.717085 4.297164 5.709764 0.000000 4.190177 4.719901 3.627547 3.919967 3.339204 2.648351 3.707496 1.420593 3.503402 2.460024 3.615241 3.925881 5.163245 0.000000 5.896774 7.442011 2.546483 6.448926 5.080592 3.677320 3.673707 2.498319 5.670399 1.411531 5.679008 6.530014 5.040089 2.880723 0.000000 6.068207 8.489058 1.463413 7.207418 5.122370 3.712176 2.574888 3.706774 6.148315 2.529318 6.032014 7.364005 3.074876 4.956667 3.122889 0.000000 5.391675 5.867422 4.179994 5.217413 4.727421 3.859461 4.666202 2.438897 4.848423 2.797195 4.956822 5.216935 6.167116 1.409083 2.468459 5.267136 0.000000 6.132511 7.127490 3.765363 6.340639 5.441452 4.257026 4.653941 2.835738 5.774161 2.412556 5.837215 6.378707 6.117548 2.468126 1.410585 4.519085 1.424936 0.000000 2.841822 4.294489 4.059817 3.031317 1.106583 2.137526 2.699977 3.511344 2.194433 4.437185 2.130518 3.131509 2.807384 4.390899 5.811490 5.262969 5.753652 6.346990 0.000000 4.365856 2.864605 4.537103 3.085792 2.221747 2.651128 3.826697 2.877608 1.103114 4.101651 3.193594 2.159860 4.777343 2.926124 5.064923 5.917119 4.137053 5.056142 3.010572 0.000000 4.446838 2.827699 5.312353 3.143886 2.237831 3.301058 4.222926 4.148539 1.102919 5.292103 3.264441 2.162774 4.639279 4.512606 6.464491 6.600690 5.819340 6.667897 2.374341 1.773693 0.000000 2.683535 2.682109 6.632498 1.023441 3.375179 4.476388 5.721427 4.840158 3.350986 6.207531 2.145420 2.144023 6.416886 4.549952 7.142734 8.042421 5.733095 6.919470 3.950821 4.011797 4.071824 0.000000 4.061718 6.347898 3.445800 5.017074 2.862986 2.785800 2.150459 4.159585 4.044792 4.436466 3.851418 5.188508 1.101727 5.433794 5.824109 4.155845 6.598358 6.762071 2.089559 4.567536 4.059733 5.886371 0.000000 4.590846 7.695654 2.884802 6.091359 4.007756 3.342514 2.173026 4.364940 5.376507 4.132913 4.748995 6.474034 1.106899 5.743330 5.357445 3.090415 6.663693 6.504207 3.545387 5.719175 5.608084 6.883485 1.774027 0.000000 5.491915 7.487437 2.882927 6.383686 4.028959 3.359831 2.177965 4.386505 5.007341 4.143111 5.239862 6.371591 1.107105 5.775336 5.367574 3.075382 6.693336 6.523929 3.541226 5.186343 4.995671 7.315818 1.780515 1.787846 0.000000 3.929571 3.762803 4.492396 3.135888 3.176505 3.004662 4.285794 2.198004 3.039610 3.466033 3.198860 3.087936 5.633709 1.095996 3.976427 5.891171 2.172533 3.456640 4.282596 2.562144 4.099170 3.684607 5.699305 6.261356 6.303219 0.000000 6.759260 8.506423 2.887341 7.478961 5.982128 4.515404 4.219384 3.495632 6.641944 2.195594 6.627531 7.575145 5.417289 3.976004 1.095306 2.917903 3.463120 2.183645 6.610476 6.045645 7.372800 8.179864 6.326157 5.611669 5.614271 5.071631 0.000000 6.951079 8.891715 2.126524 7.851234 5.737601 4.312728 3.291760 4.133451 6.554260 2.868083 6.778932 7.842555 3.829053 5.266261 3.145811 1.106182 5.406580 4.517738 5.927091 6.167535 6.948219 8.723639 4.885969 4.012740 3.575487 6.247339 2.741055 0.000000 6.226458 8.816305 2.110141 7.483369 5.281270 4.038262 2.692973 4.388270 6.390085 3.420810 6.237085 7.657949 2.602465 5.737539 4.190236 1.100201 6.212983 5.568976 5.188820 6.306140 6.706227 8.336699 3.697969 2.449663 2.425046 6.581682 4.015912 1.788176 0.000000 6.273942 9.087204 2.125266 7.631836 5.735537 4.309846 3.291032 4.123341 6.856627 2.859819 6.420412 7.943920 3.825416 5.247179 3.133341 1.106032 5.384880 4.499635 5.939666 6.639003 7.416191 8.381098 4.884405 3.581920 3.991422 6.222862 2.731707 1.795454 1.787134 0.000000 5.989164 5.970025 5.274521 5.552994 5.469443 4.793944 5.708194 3.433333 5.394631 3.892528 5.533139 5.515334 7.202865 2.170874 3.450657 6.350638 1.095510 2.180643 6.543378 4.655170 6.377097 5.927974 7.569314 7.710066 7.744990 2.494990 4.355128 6.455105 7.306486 6.429498 0.000000 7.130761 8.021089 4.694290 7.321028 6.529539 5.350788 5.689631 3.931186 6.806342 3.410999 6.875892 7.350389 7.127221 3.451511 2.170974 5.242707 2.182976 1.095635 7.442407 6.038737 7.695453 7.839970 7.817371 7.466747 7.485636 4.347396 2.510095 5.117360 6.329934 5.098578 2.498372 0.000000 0.6378404 0.3204403 0.2485051 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= 204 204 204 204 204 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8535 LenP2D= 28443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.22D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 204 204 204 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -800.460962493146 -800.354184544774 0.106777948372 -800.738006511557 -0.383821966783 -800.782080357412 -0.044073845855 -800.829469285996 -0.047388928584 -800.840542020514 -0.011072734518 -800.841430351966 -0.000888331452 -800.841466812258 -0.000036460291 -800.841471602289 -0.000004790031 -800.841512484391 -0.000040882102 -800.841512445275 0.000000039116 -800.841512843769 -0.000000398494 -800.841512949160 -0.000000105391 -800.841512964199 -0.000000015039 -800.841512965848 -0.000000001648 -800.841512965894 -0.000000000046 -800.841512965911 -0.000000000017 -800.841512965912 -0.000000000001 -800.841512966 18 7.976681709371e+02 -4.449104997486e+03 1.559268992949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.56443450e+00 -1.23020258e+00 5.90169650e-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 8 8 7 7 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 0.020701092 -0.030076966 -0.065014284 -0.048447103 0.046514157 0.031494852 0.004623260 0.005319082 -0.003238076 0.016130523 -0.008086343 0.015992591 -0.007844600 -0.009279231 0.004162798 0.013015559 -0.004232921 0.000565379 0.000396328 0.011954287 0.000368825 0.006204416 -0.006294473 0.000396617 0.006360726 -0.001500574 0.010877496 -0.001873294 -0.008847136 0.001181760 -0.033721493 0.029489957 0.052962698 0.033390887 -0.036979077 -0.036211764 -0.000533645 -0.011007822 -0.000634418 -0.010724912 -0.007005398 0.000855392 0.004424423 -0.018804666 0.001539429 -0.000161303 -0.000867937 0.001044349 0.005311367 0.014618082 -0.001589419 -0.003615844 0.017247503 -0.001651959 0.000909899 0.009140803 -0.004489968 -0.003910522 -0.001098812 -0.003914204 -0.003130515 0.001122335 -0.001927195 -0.002963371 0.001669495 -0.003229522 -0.000334894 0.000805067 -0.000117631 0.001536868 -0.002867299 -0.002248029 0.003189372 -0.001825648 0.002773725 -0.004784631 0.003047403 -0.000381252 0.007544451 0.000750569 -0.000021191 0.001324472 -0.000728296 0.000651619 -0.000524994 0.000306415 0.000299567 -0.003558220 0.000044119 0.000243303 -0.002065341 0.004188186 -0.000381892 0.003131040 0.003285141 -0.000359593 0.065014284 0.015380218 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -800.853062063248 -800.853362238341 -0.000300175093 -800.853360397562 0.000001840779 -800.853362969417 -0.000002571855 -800.853391887020 -0.000028917603 -800.853392121132 -0.000000234112 -800.853392140529 -0.000000019397 -800.853392324882 -0.000000184353 -800.853392358161 -0.000000033279 -800.853392359609 -0.000000001448 -800.853392359684 -0.000000000074 -800.853392359659 0.000000000025 -800.853392359679 -0.000000000020 -800.853392360 13 7.970003806074e+02 -4.416041095525e+03 1.543110742160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.763397 -18.762940 -14.057142 -14.049746 -10.027817 -10.025225 -9.947339 -9.946669 -9.940009 -9.934462 -9.924347 -9.914242 -9.906103 -9.905843 -9.905087 -9.902161 -9.900654 -9.897003 -0.983906 -0.966713 -0.908256 -0.877332 -0.771936 -0.756127 -0.723314 -0.697758 -0.674619 -0.651842 -0.633553 -0.613115 -0.569299 -0.565486 -0.547178 -0.523456 -0.509029 -0.467485 -0.457548 -0.438076 -0.436159 -0.425169 -0.413338 -0.402698 -0.396332 -0.393003 -0.388856 -0.384802 -0.376506 -0.372489 -0.370618 -0.362399 -0.360737 -0.352163 -0.343328 -0.341382 -0.315350 -0.310961 -0.292190 -0.285394 -0.257641 -0.249109 -0.235246 -0.215120 -0.197945 -0.178614 -0.072318 -0.045813 -0.025448 -0.012739 0.019666 0.056691 0.062250 0.075071 0.077423 0.090913 0.097196 0.105150 0.111111 0.114808 0.120986 0.126913 0.132450 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57.400082 57.392511 57.385482 80.076256 80.071797 105.844476 105.843887 7.970003806074D+02 PT3982.400S 2018-02-10T15:49:09.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N N 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 -0.148659 -0.163698 -0.221680 -0.400945 -0.367639 0.316408 0.154455 0.119812 -0.561727 0.219996 0.122896 0.138624 -0.788384 -0.368612 -0.371014 -0.643295 -0.293485 -0.227303 0.236764 0.283179 0.265373 0.340390 0.235444 0.250046 0.233211 0.241013 0.230035 0.237640 0.239613 0.239965 0.226223 0.225351 0.00000 -10.02523 -9.94734 -9.94667 -9.94001 -9.93446 -9.92435 -9.91424 -9.90610 -9.90584 -9.90509 -9.90216 -9.90065 -9.89700 -0.98391 -0.96671 -0.90826 -0.87733 -0.77194 -0.75613 -0.72331 -0.69776 -0.67462 -0.65184 -0.63355 -0.61311 -0.56930 -0.56549 -0.54718 -0.52346 -0.50903 -0.46749 -0.45755 -0.43808 -0.43616 -0.42517 -0.41334 -0.40270 -0.39633 -0.39300 -0.38886 -0.38480 -0.37651 -0.37249 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5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13254 0.85914 0.98012 0.84349 1.20800 1.08126 1.08376 0.40122 0.36370 0.23011 1.13254 0.85915 0.97921 0.84612 1.07880 1.02245 1.27148 0.28504 0.31904 0.40607 1.15914 0.83107 0.81956 0.71886 0.96306 0.97372 1.15899 0.06464 0.10892 0.41702 1.15924 0.83101 0.83848 0.69852 1.03201 1.08235 0.99293 0.24062 0.36150 0.12977 1.17424 0.81399 0.71729 0.69199 0.88844 0.92715 0.83894 0.06673 0.20218 0.04184 1.17423 0.81393 0.73690 0.40927 0.87665 0.88836 0.86869 -0.18445 -0.15780 0.25281 1.17438 0.81395 0.75448 0.37072 0.82669 0.90513 0.82640 0.00396 -0.04023 0.21699 1.17428 0.81377 0.74690 0.47410 0.89729 0.92283 0.81068 -0.10864 -0.07420 0.22067 1.17423 0.81416 0.72486 0.66547 0.87524 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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 O O N N 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 -0.183339 -0.199889 -0.214979 -0.366425 -0.362784 0.321412 0.147531 0.122301 -0.556681 0.216145 0.126906 0.147241 -0.801065 -0.376068 -0.360087 -0.662553 -0.277362 -0.227679 0.241368 0.286642 0.266382 0.348043 0.238365 0.248170 0.237184 0.228970 0.234712 0.239419 0.250613 0.243234 0.222569 0.221704 0.00000 1.57790645e+00 -1.20870464e+00 5.59735206e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0106 -3.0722 1.4227 5.2486 -100.3608 -95.4215 -115.5213 -0.8336 5.5983 -8.7744 3.4071 8.3464 -11.7534 -0.8336 5.5983 -8.7744 113.4730 7.1950 11.8984 20.4397 -36.7131 -46.0398 1.6511 5.5372 -0.1598 19.5433 -3745.5354 -1672.9795 -562.6747 83.7566 237.8632 -6.9986 -26.4342 -19.6615 -32.0845 -881.5563 -727.3778 -422.8869 -81.6097 -3.3126 -27.7345 0 -800.8533924 3.19E-9 3.46E-5 2.5330653,6.2053288,-8.7383941,-0.6197742,4.1621626,-6.5235229 C01 [X(C14H14N2O2)] 1.5779065 -1.2087046 0.5597352 @ 0.000007589 0.000009162 0.000004366 -0.000032043 0.000027636 -0.000001897 0.000030259 0.000104214 -0.000030721 0.000006546 0.000024277 -0.000018466 -0.000046349 -0.000034739 0.000108127 -0.000009325 0.000102906 0.000032077 0.000038505 -0.000045034 -0.000029598 0.000038309 -0.000081912 -0.000015226 -0.000006691 -0.000008238 -0.000095928 -0.000057517 -0.000077224 0.000036234 0.000001494 -0.000051461 -0.000061807 0.000021995 -0.000041299 0.000089202 -0.000036720 -0.000009917 -0.000022934 0.000004984 0.000052816 -0.000018458 -0.000011414 -0.000007186 -0.000014971 0.000009159 -0.000020439 0.000036666 -0.000058008 -0.000004396 -0.000005588 0.000053435 -0.000002381 -0.000007847 0.000015954 0.000023051 -0.000000612 0.000006594 0.000008966 0.000012237 0.000007075 0.000000482 0.000011704 -0.000018648 0.000005178 -0.000014046 0.000008928 -0.000000211 0.000025076 -0.000002468 -0.000019635 -0.000013761 0.000002371 -0.000015894 0.000017006 -0.000026587 -0.000010315 0.000001920 0.000027454 -0.000016410 -0.000004944 0.000020723 -0.000002261 -0.000009815 -0.000001458 0.000053023 0.000002963 0.000006225 0.000009268 -0.000008448 0.000002188 0.000013369 -0.000001229 -0.000002559 0.000014606 -0.000001279 228.16199999999986 AuxInfo=1/0/N:13,16,17,18,14,15,9,7,8,5,10,12,6,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32O1O1NNCC3C3C3CC3C3C3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s6;s5;s3s8;s1s4s5;s2s4s9;s7;s8;s10;s3;s14;s15s17;s5;s9;s9;s4;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000250347 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:13,16,17,18,14,15,9,7,8,5,10,12,6,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32O1O1NNCC3C3C3CC3C3C3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s6;s5;s3s8;s1s4s5;s2s4s9;s7;s8;s10;s3;s14;s15s17;s5;s9;s9;s4;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11452.inp" -scrdir="/scratch/" chk=000250347-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 000250347 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 16 16 14 14 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 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 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 0 0 2 2 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 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| 0.000120 0.000035 0.028552 0.007282 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.840295e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1275.0765242761 208 488 208 64 64 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 32 32 32 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 0 228.16199999999986 AuxInfo=1/0/N:13,16,17,18,14,15,9,7,8,5,10,12,6,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32O1O1NNCC3C3C3CC3C3C3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s6;s5;s3s8;s1s4s5;s2s4s9;s7;s8;s10;s3;s14;s15s17;s5;s9;s9;s4;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.690626 0.000000 4.840786 7.047574 0.000000 2.361567 2.362349 5.784800 0.000000 2.523376 3.701419 3.755076 2.391178 0.000000 3.115565 4.842961 2.290459 3.560530 1.508071 0.000000 3.917152 6.152155 1.412487 4.824292 2.600028 1.401994 0.000000 3.790321 5.137394 2.294615 4.042306 2.639347 1.453266 2.300714 0.000000 3.685569 2.508074 4.759450 2.367736 1.560623 2.596275 3.769899 3.265885 0.000000 4.794018 6.550502 1.401807 5.424812 3.787932 2.323080 2.290647 1.437904 4.542909 0.000000 1.249575 3.569777 4.671256 1.413247 1.555115 2.554618 3.651675 3.296583 2.461537 4.524264 0.000000 3.567500 1.252340 5.924310 1.412372 2.476429 3.671601 4.973529 4.114469 1.532013 5.525447 2.381416 0.000000 4.433254 6.892940 2.539375 5.533081 3.264821 2.631350 1.502297 3.779450 4.481466 3.717086 4.297164 5.709764 0.000000 4.190177 4.719901 3.627548 3.919967 3.339204 2.648350 3.707496 1.420592 3.503402 2.460024 3.615241 3.925880 5.163245 0.000000 5.896774 7.442012 2.546484 6.448926 5.080593 3.677320 3.673707 2.498319 5.670399 1.411530 5.679008 6.530014 5.040089 2.880723 0.000000 6.068207 8.489059 1.463412 7.207418 5.122370 3.712177 2.574888 3.706774 6.148315 2.529318 6.032014 7.364004 3.074876 4.956667 3.122889 0.000000 5.391676 5.867422 4.179994 5.217413 4.727422 3.859461 4.666202 2.438897 4.848423 2.797195 4.956822 5.216934 6.167116 1.409083 2.468459 5.267136 0.000000 6.132512 7.127491 3.765363 6.340640 5.441453 4.257026 4.653941 2.835739 5.774161 2.412556 5.837216 6.378707 6.117549 2.468127 1.410585 4.519085 1.424936 0.000000 2.841822 4.294489 4.059817 3.031317 1.106583 2.137526 2.699977 3.511344 2.194433 4.437186 2.130518 3.131509 2.807384 4.390898 5.811490 5.262969 5.753652 6.346991 0.000000 4.365856 2.864605 4.537104 3.085792 2.221748 2.651127 3.826696 2.877607 1.103115 4.101651 3.193595 2.159860 4.777344 2.926123 5.064923 5.917119 4.137053 5.056142 3.010573 0.000000 4.446838 2.827699 5.312353 3.143885 2.237832 3.301059 4.222927 4.148539 1.102920 5.292104 3.264442 2.162774 4.639279 4.512606 6.464492 6.600691 5.819340 6.667898 2.374342 1.773694 0.000000 2.683535 2.682109 6.632498 1.023442 3.375179 4.476388 5.721427 4.840158 3.350987 6.207531 2.145420 2.144024 6.416886 4.549952 7.142734 8.042421 5.733095 6.919470 3.950821 4.011797 4.071825 0.000000 4.061718 6.347898 3.445800 5.017074 2.862986 2.785800 2.150459 4.159586 4.044792 4.436467 3.851418 5.188508 1.101728 5.433793 5.824109 4.155846 6.598358 6.762072 2.089559 4.567536 4.059733 5.886371 0.000000 4.590845 7.695654 2.884801 6.091358 4.007755 3.342514 2.173026 4.364940 5.376507 4.132913 4.748994 6.474033 1.106899 5.743329 5.357445 3.090415 6.663693 6.504207 3.545386 5.719174 5.608085 6.883484 1.774027 0.000000 5.491914 7.487437 2.882927 6.383685 4.028959 3.359831 2.177964 4.386505 5.007341 4.143112 5.239862 6.371590 1.107104 5.775335 5.367574 3.075382 6.693335 6.523929 3.541225 5.186343 4.995671 7.315818 1.780516 1.787847 0.000000 3.929571 3.762804 4.492396 3.135888 3.176505 3.004662 4.285795 2.198004 3.039610 3.466033 3.198861 3.087936 5.633709 1.095996 3.976428 5.891171 2.172533 3.456640 4.282596 2.562143 4.099171 3.684607 5.699305 6.261356 6.303219 0.000000 6.759261 8.506423 2.887341 7.478961 5.982128 4.515404 4.219385 3.495633 6.641944 2.195594 6.627532 7.575145 5.417289 3.976004 1.095306 2.917903 3.463121 2.183644 6.610476 6.045646 7.372801 8.179864 6.326158 5.611669 5.614271 5.071631 0.000000 6.951080 8.891716 2.126524 7.851234 5.737602 4.312728 3.291760 4.133451 6.554260 2.868083 6.778933 7.842554 3.829053 5.266261 3.145811 1.106183 5.406580 4.517738 5.927091 6.167535 6.948220 8.723640 4.885970 4.012740 3.575487 6.247339 2.741055 0.000000 6.226458 8.816305 2.110141 7.483368 5.281270 4.038262 2.692972 4.388270 6.390085 3.420810 6.237085 7.657948 2.602465 5.737538 4.190236 1.100201 6.212983 5.568977 5.188820 6.306140 6.706227 8.336699 3.697970 2.449663 2.425046 6.581682 4.015912 1.788176 0.000000 6.273942 9.087204 2.125265 7.631835 5.735537 4.309846 3.291031 4.123341 6.856627 2.859818 6.420412 7.943920 3.825416 5.247179 3.133341 1.106031 5.384880 4.499636 5.939665 6.639003 7.416191 8.381097 4.884405 3.581919 3.991421 6.222862 2.731707 1.795454 1.787134 0.000000 5.989164 5.970025 5.274521 5.552993 5.469443 4.793944 5.708195 3.433333 5.394631 3.892528 5.533140 5.515334 7.202866 2.170874 3.450657 6.350638 1.095511 2.180643 6.543378 4.655169 6.377098 5.927973 7.569315 7.710066 7.744990 2.494990 4.355129 6.455105 7.306486 6.429499 0.000000 7.130762 8.021089 4.694290 7.321028 6.529540 5.350788 5.689631 3.931186 6.806342 3.410998 6.875892 7.350389 7.127221 3.451512 2.170974 5.242707 2.182976 1.095635 7.442407 6.038736 7.695454 7.839969 7.817371 7.466747 7.485635 4.347396 2.510095 5.117360 6.329934 5.098578 2.498372 0.000000 C14H14N2O2 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 0 228.16199999999986 AuxInfo=1/0/N:13,16,17,18,14,15,9,7,8,5,10,12,6,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32O1O1NNCC3C3C3CC3C3C3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s6;s5;s3s8;s1s4s5;s2s4s9;s7;s8;s10;s3;s14;s15s17;s5;s9;s9;s4;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6378403 0.3204403 0.2485051 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= 9316 NPrTT= 48006 LenC2= 8535 LenP2D= 28443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.22D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -800.473722653669 -800.278801813206 0.194920840463 -800.740126618221 -0.461324805015 -800.810175459723 -0.070048841502 -800.839457716820 -0.029282257098 -800.852669650162 -0.013211933342 -800.853348988116 -0.000679337954 -800.853377949906 -0.000028961789 -800.853383729829 -0.000005779924 -800.853401391139 -0.000017661310 -800.853400594990 0.000000796149 -800.853401883998 -0.000001289008 -800.853401939932 -0.000000055935 -800.853401962478 -0.000000022545 -800.853401965341 -0.000000002863 -800.853401965466 -0.000000000126 -800.853401965470 -0.000000000004 -800.853401965471 0.000000000000 -800.853401965 18 7.970003305251e+02 -4.416040942190e+03 1.543110685424e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 402653184 MDV= 166264223 LenX= 166264223 LenY= 166220518 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811782. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.31D-15 1.01D-09 XBig12= 4.27D+02 1.21D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.31D-15 1.01D-09 XBig12= 1.11D+02 2.17D+00. 96 vectors produced by pass 2 Test12= 9.31D-15 1.01D-09 XBig12= 5.88D-01 7.87D-02. 96 vectors produced by pass 3 Test12= 9.31D-15 1.01D-09 XBig12= 2.06D-04 9.57D-04. 69 vectors produced by pass 4 Test12= 9.31D-15 1.01D-09 XBig12= 4.23D-08 2.11D-05. 13 vectors produced by pass 5 Test12= 9.31D-15 1.01D-09 XBig12= 6.32D-12 1.90D-07. 3 vectors produced by pass 6 Test12= 9.31D-15 1.01D-09 XBig12= 1.46D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 469 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.199 9.130 194.233 -6.637 1.996 111.857 356.858 38.386 388.462 -27.244 -5.572 210.115 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2218.100S 2018-02-10T15:58:38.000+01:00 -18.76340 -18.76294 -14.05714 -14.04975 -10.02782 -10.02523 -9.94734 -9.94667 -9.94001 -9.93446 -9.92435 -9.91424 -9.90610 -9.90584 -9.90509 -9.90216 -9.90065 -9.89700 -0.98391 -0.96671 -0.90826 -0.87733 -0.77194 -0.75613 -0.72331 -0.69776 -0.67462 -0.65184 -0.63355 -0.61311 -0.56930 -0.56549 -0.54718 -0.52346 -0.50903 -0.46749 -0.45755 -0.43808 -0.43616 -0.42517 -0.41334 -0.40270 -0.39633 -0.39300 -0.38886 -0.38480 -0.37651 -0.37249 -0.37062 -0.36240 -0.36074 -0.35216 -0.34333 -0.34138 -0.31535 -0.31096 -0.29219 -0.28539 -0.25764 -0.24911 -0.23525 -0.21512 -0.19794 -0.17861 -0.07232 -0.04581 -0.02545 -0.01274 0.01967 0.05669 0.06225 0.07507 0.07741 0.09091 0.09720 0.10515 0.11111 0.11481 0.12099 0.12691 0.13245 0.13933 0.14229 0.14858 0.15014 0.15661 0.16020 0.17395 0.18906 0.19672 0.19917 0.20242 0.21683 0.22228 0.22429 0.23349 0.23697 0.24808 0.25191 0.26022 0.26691 0.27313 0.27998 0.28985 0.29824 0.30659 0.31082 0.32206 0.33014 0.33737 0.34647 0.35120 0.35791 0.36047 0.36550 0.37400 0.37937 0.38810 0.39418 0.40235 0.40733 0.41373 0.41720 0.43219 0.43784 0.44408 0.45423 0.45432 0.46490 0.48207 0.49246 0.49729 0.50511 0.51962 0.52894 0.54418 0.55266 0.56801 0.58116 0.60040 0.61256 0.62268 0.63183 0.64714 0.67100 0.68637 0.70277 0.70998 0.72720 0.75463 0.78047 0.79700 0.80528 0.82740 0.83475 0.84300 0.86057 0.86909 0.87678 0.90152 0.93720 0.94066 0.96427 0.97751 0.99093 1.00538 1.01508 1.02618 1.04058 1.05295 1.08450 1.08609 1.10737 1.11881 1.13040 1.15628 1.17055 1.19025 1.21270 1.24208 1.25755 1.28019 1.31561 1.34005 1.40182 1.42628 1.48072 1.52276 1.65838 1.69868 22.30103 22.39858 22.46414 22.50308 22.53601 22.58415 22.59857 22.60365 22.62562 22.66435 22.69157 22.70609 22.77729 22.81111 31.44649 31.53435 41.52701 41.53935 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 O O N N 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 -0.183338 -0.199882 -0.214962 -0.366398 -0.362863 0.321394 0.147569 0.122317 -0.556651 0.216108 0.126924 0.147208 -0.801094 -0.376121 -0.360063 -0.662563 -0.277359 -0.227676 0.241395 0.286655 0.266385 0.348042 0.238365 0.248172 0.237189 0.228985 0.234715 0.239424 0.250612 0.243236 0.222570 0.221705 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C C C C C C C C C -0.183338 -0.199882 -0.214962 -0.018356 -0.121468 0.321394 0.147569 0.122317 -0.003610 0.216108 0.126924 0.147208 -0.077369 -0.147136 -0.125348 0.070710 -0.054789 -0.005971 0.00000 -1.59671408e+00 -1.17995465e+00 -5.67624963e-01 1.97198965e+02 9.13014506e+00 1.94233465e+02 -6.63721099e+00 1.99643745e+00 1.11857375e+02 -6.9039 -2.7037 -0.0007 -0.0004 0.0005 6.8304 23.4650 41.5104 62.7611 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4410 41.3775 62.7394 69.3761 117.5595 133.1874 142.5555 151.3770 165.7790 188.9340 225.7873 265.1062 307.6145 308.2758 369.6717 379.9464 438.6792 456.7768 493.0848 528.9582 554.1328 557.3424 577.9955 590.8639 605.0888 627.6471 661.2617 672.8793 725.6820 749.9028 757.2647 762.4418 777.0949 844.4960 850.3110 877.0940 902.1419 929.5464 936.4378 970.9175 1004.3441 1022.7112 1026.7803 1041.2923 1062.3236 1118.5498 1127.7976 1134.8369 1153.3903 1162.9695 1166.3207 1193.4427 1212.1091 1257.7255 1262.3410 1283.5322 1298.9883 1325.5853 1334.4281 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