Gaussian 09 GINC-KIMIK2032 CBGUSER 000287799 EM64L-G09RevD.01 9-Apr-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 206.1398999999999 0 1 AuxInfo=1/0/N:16,14,8,11,12,10,9,7,15,13,6,5,4,3,2,1/CRV:9.3,10.3,11.2,16.1/rA:35O1NNNNN2CCCCCCC3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s3s7;s2;s4s8;s3s10;s1s2s4;s4;s3s5s6;s14;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s16;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16611.inp" -scrdir="/scratch/" chk=000287799.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 000287799 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R36 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 14 14 14 16 16 16 13 7 10 13 9 12 15 11 13 14 15 33 34 15 35 8 9 17 11 18 19 20 21 12 22 23 24 25 26 27 16 28 29 30 31 32 1.2266 1.4933 1.4925 1.4158 1.5012 1.501 1.4515 1.4876 1.4207 1.4896 1.4373 1.012 1.0135 1.2989 1.0136 1.5384 1.5459 1.1252 1.533 1.1056 1.1107 1.1128 1.1161 1.5365 1.117 1.1134 1.1127 1.1128 1.1119 1.1162 1.5273 1.1196 1.1117 1.094 1.0988 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 7 7 10 9 9 12 11 11 13 15 15 33 15 2 2 2 8 8 9 7 7 7 11 11 18 3 3 3 7 7 20 2 2 2 12 12 22 4 4 4 8 8 24 3 3 3 10 10 26 1 1 2 4 4 4 16 16 28 3 3 5 14 14 14 30 30 31 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 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 16 16 16 16 16 16 10 13 13 12 15 15 13 14 14 33 34 34 35 8 9 17 9 17 17 11 18 19 18 19 19 7 20 21 20 21 21 12 22 23 22 23 23 8 24 25 24 25 25 10 26 27 26 27 27 2 4 4 16 28 29 28 29 29 5 6 6 30 31 32 31 32 32 115.3893 123.5135 116.209 112.8065 113.1771 114.5086 118.9656 116.405 116.5706 115.4607 116.5594 111.0613 120.0605 111.3543 110.7574 105.9163 109.8834 109.5078 109.329 110.0374 110.2771 110.6191 110.2885 109.6104 105.9353 110.2422 106.9506 112.3184 110.4053 110.5502 106.2379 109.2561 108.0888 111.0418 110.7692 111.0551 106.569 108.5055 108.3473 111.649 110.4301 110.7041 107.1812 113.168 111.7935 105.6949 109.0287 110.0104 106.9169 120.18 121.1896 118.6283 113.7907 107.3106 107.6154 109.8484 110.8642 107.1327 112.6165 121.6906 125.6869 112.5676 111.1625 110.7988 107.618 107.5325 106.9066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 10 10 10 13 13 13 7 7 7 13 13 13 7 7 10 10 12 12 12 15 15 15 9 9 9 15 15 15 9 9 12 12 13 13 13 14 14 14 11 11 14 14 11 11 11 13 13 13 33 33 34 34 35 35 2 2 2 9 9 9 17 17 17 2 2 2 8 8 8 17 17 17 7 7 7 18 18 18 19 19 19 2 2 2 22 22 22 23 23 23 4 4 4 28 28 28 29 29 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 8 9 17 8 9 17 12 22 23 12 22 23 1 4 1 4 7 20 21 7 20 21 10 26 27 10 26 27 5 6 5 6 8 24 25 8 24 25 1 2 1 2 16 28 29 16 28 29 3 6 3 6 3 5 11 18 19 11 18 19 11 18 19 3 20 21 3 20 21 3 20 21 4 24 25 4 24 25 4 24 25 3 26 27 3 26 27 3 26 27 30 31 32 30 31 32 30 31 32 -143.5362 -20.9401 97.4948 10.7053 133.3013 -108.2638 -36.8459 -157.46 85.9831 166.9734 46.3594 -70.1976 -170.9428 8.5309 -16.8934 162.5804 -39.1499 -159.2083 84.6167 -171.182 68.7597 -47.4153 -19.8664 -143.4428 100.589 111.5052 -12.0712 -128.0394 -170.7396 8.4177 58.0679 -122.7748 -44.3441 -164.2654 77.9295 167.9157 47.9945 -69.8106 -170.9947 9.5371 -23.3067 157.2251 66.4661 -171.7936 -56.7883 -82.0581 39.6822 154.6875 152.9696 -26.1476 19.892 -159.2252 -172.7782 6.264 -45.4564 -167.3415 75.8036 -168.5537 69.5612 -47.2937 71.3445 -50.5406 -167.3956 61.7687 179.7202 -63.0165 -174.7838 -56.8323 60.431 -54.5734 63.378 -179.3587 61.8314 -179.5554 -61.0155 -176.2903 -57.6771 60.8628 -60.03 58.5832 177.1231 59.9911 -174.9258 -57.9779 178.9533 -55.9635 60.9843 -62.83 62.2531 179.201 -62.5664 58.2545 176.9808 177.1114 -62.0677 56.6586 58.8981 179.719 -61.5547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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= 9045 NPrTT= 45543 LenC2= 8257 LenP2D= 27209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.02D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00063 0.00188 0.00274 0.00376 0.00509 0.00551 0.00642 0.00752 0.00763 0.00831 0.01022 0.01302 0.02581 0.02636 0.03015 0.03401 0.03666 0.04093 0.04203 0.04410 0.04617 0.04782 0.05054 0.05298 0.05371 0.05470 0.05545 0.05634 0.05653 0.05958 0.06141 0.06234 0.07418 0.07638 0.08567 0.08979 0.09078 0.09223 0.09310 0.09600 0.09974 0.11379 0.11579 0.12751 0.14936 0.15138 0.15500 0.15829 0.15969 0.16042 0.16045 0.17690 0.20046 0.20490 0.21921 0.22221 0.23688 0.23948 0.24444 0.25744 0.26083 0.27411 0.27712 0.28088 0.29100 0.29704 0.30067 0.30973 0.31194 0.31350 0.31640 0.31934 0.31958 0.32175 0.32237 0.32260 0.32328 0.32393 0.32499 0.32600 0.32662 0.33091 0.33399 0.33645 0.33821 0.34185 0.34356 0.34656 0.38038 0.38078 0.40518 0.44742 0.45539 0.46434 0.47825 0.51209 0.62421 0.68000 RFO step: Lambda=-2.37589889D-08. 1 2 3 0.00151012 0.00000174 0.00000000 0.00000160 0.00000104 0.00000104 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.41512 2.81258 2.78583 2.64657 2.78928 2.79555 2.65070 2.79198 2.64987 2.78981 2.65634 1.91818 1.92030 2.50055 1.95458 2.90508 2.91015 2.10297 2.90728 2.08821 2.09065 2.08462 2.09598 2.90711 2.08318 2.09776 2.09409 2.10015 2.09986 2.10152 2.91954 2.08303 2.09684 2.08956 2.08655 2.08956 2.05946 2.15569 2.06631 2.04933 2.06886 2.13427 2.16468 2.05246 2.06581 2.07044 2.15056 2.06121 1.98189 1.89661 1.90021 1.91261 1.98094 1.89394 1.87887 1.89871 1.92281 1.91390 1.91143 1.92653 1.89055 1.92711 1.85708 1.93869 1.93441 1.91382 1.89196 1.93872 1.87839 1.93383 1.92966 1.90945 1.87259 1.94289 1.88620 1.93226 1.92498 1.91014 1.86578 1.92411 1.93784 1.93840 1.87096 1.90580 1.88494 2.11744 2.12985 2.03584 1.97861 1.86063 1.89327 1.92114 1.91893 1.88840 2.00351 2.08841 2.19127 1.95379 1.92784 1.92057 1.89231 1.87988 1.88754 -2.46958 -0.30403 1.74675 0.60788 2.77343 -1.45898 -0.66460 -2.77920 1.46162 2.53777 0.42317 -1.61920 3.08345 -0.06811 -0.12251 3.00911 -0.73288 -2.83324 1.39425 2.15114 0.05078 -2.00492 -0.24402 -2.31480 1.87073 -3.11771 1.09469 -1.00296 -3.07567 0.06821 -0.20484 2.93903 -0.38290 -2.49933 1.74597 2.78277 0.66635 -1.37155 3.07478 -0.05677 -0.09106 3.06057 1.24316 -2.92354 -0.89353 -1.87575 0.24073 2.27074 3.13534 -0.00869 -0.05459 3.08457 3.10285 -0.03620 -0.99485 -3.09028 1.11367 -3.11160 1.07615 -1.00308 1.08376 -1.01167 -3.09090 1.01315 3.06649 -1.12858 3.12789 -1.10196 0.98615 -1.05890 0.99444 3.08254 0.90170 2.99532 -1.23993 3.00418 -1.18539 0.86254 -1.19903 0.89459 2.94252 0.95374 3.06499 -1.18034 3.03795 -1.13399 0.90387 -1.18663 0.92462 2.96247 -1.05055 1.05999 -3.14039 -3.13267 -1.02214 1.06068 1.07184 -3.10081 -1.01800 0.00008 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 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 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -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 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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-0.00080 -0.00070 0.00020 0.00023 0.00017 0.00012 0.00015 0.00010 0.00032 0.00035 0.00030 0.00040 0.00038 0.00043 0.00053 0.00051 0.00056 0.00039 0.00038 0.00043 0.00069 0.00065 0.00069 0.00063 0.00059 0.00063 0.00067 0.00063 0.00067 -0.00020 -0.00012 -0.00023 -0.00014 -0.00005 -0.00017 -0.00027 -0.00018 -0.00030 0.00031 0.00025 0.00025 0.00025 0.00020 0.00020 0.00030 0.00025 0.00025 2.41524 2.81260 2.78588 2.64659 2.78931 2.79569 2.65070 2.79197 2.64986 2.78981 2.65635 1.91822 1.92033 2.50053 1.95459 2.90504 2.91017 2.10297 2.90726 2.08822 2.09064 2.08461 2.09594 2.90711 2.08318 2.09775 2.09406 2.10015 2.09984 2.10145 2.91952 2.08303 2.09681 2.08957 2.08656 2.08958 2.05941 2.15578 2.06627 2.04923 2.06884 2.13410 2.16455 2.05262 2.06574 2.07049 2.15054 2.06125 1.98185 1.89668 1.90016 1.91272 1.98106 1.89387 1.87869 1.89864 1.92279 1.91396 1.91146 1.92652 1.89057 1.92701 1.85719 1.93868 1.93427 1.91388 1.89203 1.93880 1.87846 1.93381 1.92955 1.90951 1.87251 1.94279 1.88619 1.93233 1.92502 1.91011 1.86580 1.92417 1.93787 1.93835 1.87098 1.90587 1.88481 2.11747 2.12979 2.03588 1.97868 1.86070 1.89318 1.92104 1.91901 1.88838 2.00338 2.08849 2.19132 1.95382 1.92778 1.92065 1.89229 1.87987 1.88753 -2.47010 -0.30439 1.74621 0.60733 2.77305 -1.45954 -0.66432 -2.77888 1.46201 2.53807 0.42351 -1.61879 3.08352 -0.06811 -0.12247 3.00909 -0.73322 -2.83342 1.39391 2.14963 0.04944 -2.00641 -0.24374 -2.31461 1.87111 -3.11625 1.09607 -1.00140 -3.07672 0.06724 -0.20711 2.93686 -0.38425 -2.50067 1.74457 2.78291 0.66650 -1.37145 3.07574 -0.05574 -0.09160 3.06011 1.24499 -2.92175 -0.89178 -1.87251 0.24392 2.27390 3.13332 -0.01080 -0.05484 3.08423 3.10205 -0.03690 -0.99465 -3.09006 1.11384 -3.11147 1.07631 -1.00298 1.08408 -1.01132 -3.09061 1.01355 3.06687 -1.12815 3.12842 -1.10144 0.98671 -1.05851 0.99481 3.08297 0.90239 2.99597 -1.23925 3.00481 -1.18480 0.86316 -1.19836 0.89521 2.94318 0.95354 3.06488 -1.18058 3.03781 -1.13404 0.90370 -1.18690 0.92444 2.96218 -1.05024 1.06024 -3.14013 -3.13242 -1.02194 1.06087 1.07214 -3.10056 -1.01775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000008 0.007133 0.001510 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.258166e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 14 14 14 16 16 16 13 7 10 13 9 12 15 11 13 14 15 33 34 15 35 8 9 17 11 18 19 20 21 12 22 23 24 25 26 27 16 28 29 30 31 32 1.278 1.4884 1.4742 1.4005 1.476 1.4793 1.4027 1.4775 1.4022 1.4763 1.4057 1.0151 1.0162 1.3232 1.0343 1.5373 1.54 1.1128 1.5385 1.105 1.1063 1.1031 1.1091 1.5384 1.1024 1.1101 1.1081 1.1113 1.1112 1.1121 1.545 1.1023 1.1096 1.1057 1.1042 1.1057 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 7 7 10 9 9 12 11 11 13 15 15 33 15 2 2 2 8 8 9 7 7 7 11 11 18 3 3 3 7 7 20 2 2 2 12 12 22 4 4 4 8 8 24 3 3 3 10 10 26 1 1 2 4 4 4 16 16 28 3 3 5 14 14 14 30 30 31 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 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 16 16 16 16 16 16 10 13 13 12 15 15 13 14 14 33 34 34 35 8 9 17 9 17 17 11 18 19 18 19 19 7 20 21 20 21 21 12 22 23 22 23 23 8 24 25 24 25 25 10 26 27 26 27 27 2 4 4 16 28 29 28 29 29 5 6 6 30 31 32 31 32 32 117.9983 123.5121 118.391 117.418 118.5367 122.2844 124.0268 117.5972 118.3621 118.6277 123.2178 118.0988 113.5537 108.668 108.8738 109.5847 113.4997 108.5145 107.6514 108.7879 110.169 109.6587 109.5171 110.3823 108.3204 110.4155 106.4031 111.0788 110.8333 109.6536 108.4011 111.0807 107.6237 110.8001 110.5611 109.4036 107.2915 111.3192 108.071 110.7101 110.293 109.4429 106.9012 110.2431 111.0299 111.062 107.1982 109.1942 107.9993 121.3206 122.0316 116.6452 113.3662 106.6062 108.4762 110.0733 109.9464 108.1975 114.7925 119.6571 125.5503 111.9442 110.457 110.0408 108.4214 107.7093 108.148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 10 10 10 13 13 13 7 7 7 13 13 13 7 7 10 10 12 12 12 15 15 15 9 9 9 15 15 15 9 9 12 12 13 13 13 14 14 14 11 11 14 14 11 11 11 13 13 13 33 33 34 34 35 35 2 2 2 9 9 9 17 17 17 2 2 2 8 8 8 17 17 17 7 7 7 18 18 18 19 19 19 2 2 2 22 22 22 23 23 23 4 4 4 28 28 28 29 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 8 9 17 8 9 17 12 22 23 12 22 23 1 4 1 4 7 20 21 7 20 21 10 26 27 10 26 27 5 6 5 6 8 24 25 8 24 25 1 2 1 2 16 28 29 16 28 29 3 6 3 6 3 5 11 18 19 11 18 19 11 18 19 3 20 21 3 20 21 3 20 21 4 24 25 4 24 25 4 24 25 3 26 27 3 26 27 3 26 27 30 31 32 30 31 32 30 31 -141.4966 -17.4197 100.0812 34.8291 158.9059 -83.5932 -38.0788 -159.2362 83.7447 145.4033 24.246 -92.7732 176.6687 -3.9026 -7.0192 172.4095 -41.9909 -162.3326 79.8845 123.2512 2.9096 -114.8733 -13.9811 -132.6283 107.1851 -178.6314 62.7213 -57.4652 -176.2226 3.9079 -11.7363 168.3942 -21.9387 -143.2009 100.0365 159.4411 38.1788 -78.5838 176.1719 -3.2524 -5.2176 175.358 71.2278 -167.5068 -51.1957 -107.4728 13.7927 130.1038 179.6415 -0.4979 -3.1278 176.7328 177.7805 -2.0739 -57.0007 -177.0603 63.8087 -178.2814 61.659 -57.472 62.0949 -57.9647 -177.0957 58.0495 175.6972 -64.6631 179.2148 -63.1375 56.5023 -60.6707 56.9769 176.6167 51.6637 171.6193 -71.043 172.1266 -67.9179 49.4198 -68.6996 51.256 168.5937 54.6452 175.6111 -67.6286 174.0615 -64.9727 51.7877 -67.989 52.9769 169.7372 -60.1919 60.7327 -179.9309 -179.4887 -58.5641 60.7722 61.4122 -177.6633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1398999999999 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5.933787 3.184268 6.957276 3.080860 3.168780 2.573527 1.794316 0.000000 2.312756 2.091059 3.432562 3.918789 4.930843 5.772481 3.419969 4.525068 3.798529 1.102371 4.816801 2.184726 2.526132 4.882107 4.673702 5.739634 3.869500 5.481808 4.599930 4.870282 3.900814 0.000000 3.262028 2.137240 2.790185 4.209929 4.700026 5.046364 3.016072 3.962396 2.844386 1.110084 4.739727 2.175680 3.023466 5.397607 4.126255 6.511516 3.844491 4.830316 3.719306 3.927199 2.505973 1.781845 0.000000 4.384850 3.819651 5.932304 2.103943 8.100602 7.054793 3.469549 2.185728 4.737602 5.246247 1.108144 6.150557 3.348382 2.632518 6.970377 3.344561 3.781536 2.569879 2.476680 5.015460 4.878696 5.722266 5.523797 0.000000 4.282472 3.370699 5.196071 2.139930 7.080785 6.185746 2.828838 2.177206 4.256196 4.824573 1.111349 5.396162 3.146760 2.962905 6.065762 3.078407 2.606233 2.439328 3.092816 4.467143 4.791147 5.289687 5.417220 1.783017 0.000000 4.750174 3.417180 2.145465 5.769153 2.741355 4.148223 3.914415 5.341987 3.342951 2.147619 6.168053 1.111201 4.548238 7.005921 2.873556 7.758267 4.199685 5.967198 5.478967 4.176008 3.567500 2.519141 2.425511 7.152498 6.485354 0.000000 4.204107 2.796597 2.146539 4.893455 2.839570 4.024476 3.183279 4.700956 3.184961 2.174454 5.247424 1.112079 3.833730 6.094130 2.840242 6.550316 3.036277 5.289800 5.177176 3.928256 3.863218 2.465090 3.086912 6.328067 5.304935 1.798664 0.000000 2.259919 3.873521 6.743080 2.079588 8.716570 8.659882 4.785372 4.514327 6.140787 4.824136 3.414726 6.122845 2.479079 1.102294 8.020681 2.184248 5.108584 5.468582 4.605940 6.931667 6.217416 4.547827 5.232329 3.601005 3.928927 6.887893 6.115619 0.000000 3.620661 4.411340 7.140769 2.109256 9.280440 8.745100 4.830938 4.007775 6.209734 5.646543 2.721580 6.876733 3.244010 1.109599 8.360627 2.188084 5.179531 4.748494 4.055859 6.792216 6.246028 5.687767 5.941661 2.360901 3.299791 7.758916 6.966298 1.791702 0.000000 4.553068 4.914968 7.289635 2.824362 9.066009 8.555858 5.010694 4.460193 6.541196 6.266653 2.951507 7.083160 3.987226 2.210514 8.250728 1.105747 4.785492 4.903416 5.091321 6.926089 6.991804 6.313483 6.931033 2.991795 2.552103 8.100499 6.806193 3.115568 2.564420 0.000000 3.559913 4.451216 6.923475 2.805026 8.517918 8.498913 4.987688 4.934202 6.495106 5.546875 3.613785 6.373768 3.397147 2.190538 7.934563 1.104156 4.740805 5.622097 5.543410 7.086089 6.977597 5.315729 6.336444 4.046380 3.354192 7.287141 5.959442 2.521367 3.106081 1.792614 0.000000 4.465576 5.621371 8.289375 3.468202 10.083251 9.857313 6.122166 5.666262 7.644672 6.789226 4.175853 7.814508 4.388034 2.186416 9.380009 1.105749 6.053628 6.312563 6.079149 8.207770 7.962827 6.573431 7.397543 4.132726 4.102768 8.716632 7.545692 2.530000 2.516006 1.785834 1.789527 0.000000 7.840968 5.946202 3.291787 8.090558 1.015060 2.667832 5.516476 6.889981 4.552937 5.321955 7.914669 3.805079 7.254242 9.457107 2.091293 9.863438 5.245550 6.948127 7.339865 4.500862 5.209545 5.928510 5.701166 8.918316 7.831302 3.702330 3.760127 9.665969 10.190886 9.849054 9.337474 10.931232 0.000000 6.463481 4.846515 2.586060 7.110508 1.016181 3.342380 4.832934 6.328864 4.056764 3.956294 7.227654 2.442209 6.077101 8.408224 2.138592 8.904585 4.713237 6.661029 6.698173 4.431794 4.617211 4.390181 4.384687 8.269849 7.273282 2.116940 2.412888 8.455663 9.204246 9.066840 8.333446 9.925748 1.742015 0.000000 8.142061 5.896482 3.256135 7.749497 2.561586 1.034318 4.933852 5.938430 3.800922 5.725961 7.159823 4.498202 7.244609 9.192738 1.978534 9.643508 4.701626 5.651487 6.385098 3.189361 4.460208 6.629086 5.970249 8.007863 7.061153 4.797458 4.696904 9.629074 9.728251 9.411200 9.341313 10.748420 2.385973 3.571468 0.000000 1.1866637 0.2730250 0.2435338 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= 193 193 193 193 193 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 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 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= 9045 NPrTT= 45543 LenC2= 8259 LenP2D= 27238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.65D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 196 196 196 196 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -740.112593854229 -740.035245092197 0.077348762032 -740.363133847077 -0.327888754879 -740.380501809260 -0.017367962183 -740.461614525030 -0.081112715770 -740.471081589726 -0.009467064697 -740.472252649233 -0.001171059507 -740.472364848220 -0.000112198987 -740.472368600590 -0.000003752369 -740.472345089986 0.000023510603 -740.472345294499 -0.000000204513 -740.472345382548 -0.000000088049 -740.472345481458 -0.000000098910 -740.472345485315 -0.000000003857 -740.472345485453 -0.000000000137 -740.472345485497 -0.000000000044 -740.472345485528 -0.000000000031 -740.472345486 17 7.369292904398e+02 -4.086297649099e+03 1.428860340379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.65659847e-01 -9.52875059e-01 1.33085789e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018699298 0.058183124 -0.022810326 -0.001009692 -0.006640836 -0.013626578 0.013991814 0.000738192 -0.027377270 0.002599121 -0.002870808 0.014413079 -0.011414793 -0.009472407 -0.003123714 -0.022395120 -0.011706590 -0.003295191 0.004101324 -0.001960398 0.010792047 -0.000185767 -0.003233650 -0.001175576 0.004582639 -0.001724906 0.003764002 -0.008026803 0.005552815 0.003326677 -0.004104610 0.000347082 -0.007200000 -0.002758535 0.006347207 0.018211244 0.015109971 -0.047607273 0.017764779 0.003358079 0.003933011 -0.017844423 0.004387759 0.007990562 0.018496650 -0.000941947 0.004182471 0.004604077 0.002290629 -0.005069178 -0.007980352 0.000715917 0.001561654 0.003068074 -0.001079867 0.003207193 0.001798738 -0.003912087 0.003852248 -0.001392212 0.000370059 0.002207325 0.004549833 0.004103965 -0.007847289 -0.000131151 0.000352269 -0.000307220 0.002119740 0.001877808 0.003304655 0.000764251 0.001178176 -0.000261564 0.000081335 -0.000469238 -0.007039760 -0.001049564 -0.003549836 0.005283539 -0.006003450 0.002783134 -0.007778423 0.006466669 0.001715913 0.001563786 0.001557762 0.000126258 -0.006524913 0.004110390 0.002795972 0.003417129 0.000232063 -0.005929353 0.000554222 -0.001657395 0.009310816 0.001511953 -0.008669751 -0.006955411 0.003024828 0.007942816 0.015680736 0.003282219 -0.000727274 0.058183124 0.010725863 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -740.492494047772 -740.492531900578 -0.000037852805 -740.492531590381 0.000000310197 -740.492532028143 -0.000000437762 -740.492532051146 -0.000000023002 -740.492532057064 -0.000000005918 -740.492532057494 -0.000000000430 -740.492532057489 0.000000000005 -740.492532057522 -0.000000000033 -740.492532058 9 7.369099209776e+02 -4.085560443199e+03 1.428357189649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 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0.00134 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 H 1S 2S 18 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|18 H 1S|2S|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 1.13249 0.85925 0.96579 0.86329 1.25677 1.03648 1.09541 0.44051 0.27205 0.42237 1.15913 0.83115 0.81088 0.70468 0.93919 0.96049 1.19469 0.10180 0.11539 0.40319 1.15910 0.83124 0.81237 0.67538 0.99149 0.94041 1.16736 0.16978 0.04858 0.33718 1.15914 0.83118 0.81298 0.69167 0.94718 0.93689 1.20734 0.09637 0.05695 0.43250 1.15906 0.83141 0.81438 0.73139 1.03456 0.96131 1.15882 0.30165 0.19900 0.48427 1.15971 0.83055 0.87230 0.77681 0.97333 0.97925 0.99667 0.19695 0.28881 0.36924 1.17436 0.81413 0.73350 0.54190 0.88162 0.78143 0.92813 -0.01205 0.00808 0.15876 1.17424 0.81418 0.72144 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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 O N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.344404 -0.220574 -0.132888 -0.172209 -0.675860 -0.443621 -0.009859 -0.443070 -0.439028 -0.399893 -0.389349 -0.394978 0.283149 -0.332677 0.248130 -0.674404 0.236520 0.217454 0.223413 0.295246 0.211848 0.275716 0.219325 0.222637 0.215558 0.205576 0.231834 0.267452 0.198742 0.214302 0.233473 0.217371 0.318451 0.322358 0.214256 0.00000 6.57139158e-01 -2.64837878e-01 5.99952018e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6703 -0.6732 1.5249 2.3597 -85.8328 -100.1814 -95.8142 23.0721 4.7133 3.5559 8.1100 -6.2386 -1.8714 23.0721 4.7133 3.5559 66.1480 2.1966 -24.1453 18.6638 23.4295 47.4210 14.2830 1.6636 -2.1025 -1.1362 -3956.8749 -980.9408 -405.1131 145.6222 252.5657 95.3345 39.3386 -19.3932 26.5450 -971.5690 -805.1728 -226.9750 40.6104 -7.6391 0.8789 0 -740.4925321 6.876E-9 1.346E-5 6.029583,-4.638253,-1.39133,17.153519,3.504252,2.6437188 C01 [X(C10H19N5O1)] 0.6571392 -0.2648379 0.599952 @ -0.000028755 0.000070496 -0.000005091 -0.000001620 -0.000009842 0.000002853 0.000019104 -0.000010027 0.000026832 -0.000009796 -0.000002506 -0.000007111 -0.000005880 0.000012141 -0.000029963 -0.000005894 -0.000010431 -0.000002673 -0.000014345 0.000004522 0.000003378 -0.000000454 0.000005157 0.000000678 0.000018769 0.000005317 -0.000017604 0.000000634 -0.000000222 0.000003555 0.000011543 -0.000001414 0.000002769 -0.000009360 0.000027328 0.000015206 0.000024192 -0.000060440 0.000004838 0.000007992 -0.000001359 0.000016878 -0.000012631 -0.000013578 -0.000008042 -0.000000409 -0.000002154 -0.000018434 0.000007625 -0.000013358 -0.000006118 0.000000742 -0.000004046 -0.000005924 0.000003637 0.000005305 -0.000001807 -0.000010282 -0.000004510 -0.000010923 0.000003518 -0.000003623 0.000008234 0.000008044 0.000005533 0.000004000 -0.000003506 0.000009814 0.000003776 0.000000477 0.000001213 -0.000002769 0.000002218 -0.000000201 -0.000010298 -0.000001747 -0.000004237 0.000021887 0.000008068 0.000005004 -0.000016964 -0.000001863 -0.000003226 -0.000002471 -0.000006482 0.000002443 -0.000004476 0.000000357 -0.000004771 0.000001356 0.000001819 -0.000005040 0.000004095 -0.000003659 -0.000006734 0.000001963 0.000009039 -0.000006944 0.000017961 -0.000011662 0.000012503 0.000008496 0.000000567 0.000001887 0.000001911 206.1398999999999 AuxInfo=1/0/N:16,14,8,11,12,10,9,7,15,13,6,5,4,3,2,1/CRV:9.3,10.3,11.2,16.1/rA:35O1NNNNN2CCCCCCC3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s3s7;s2;s4s8;s3s10;s1s2s4;s4;s3s5s6;s14;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s16;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000287799 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C10H19N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1398999999999 0 1 AuxInfo=1/0/N:16,14,8,11,12,10,9,7,15,13,6,5,4,3,2,1/CRV:9.3,10.3,11.2,16.1/rA:35O1NNNNN2CCCCCCC3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s3s7;s2;s4s8;s3s10;s1s2s4;s4;s3s5s6;s14;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s16;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4294.inp" -scrdir="/scratch/" chk=000287799-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000287799 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000245 0.000059 0.091724 0.029211 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.002472e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1179.8007877700 198 460 198 61 61 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 0 206.1398999999999 AuxInfo=1/0/N:16,14,8,11,12,10,9,7,15,13,6,5,4,3,2,1/CRV:9.3,10.3,11.2,16.1/rA:35O1NNNNN2CCCCCCC3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s3s7;s2;s4s8;s3s10;s1s2s4;s4;s3s5s6;s14;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s16;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335730 0.000000 5.017199 2.875406 0.000000 2.345352 2.385197 5.093793 0.000000 6.855623 4.979088 2.365811 7.180121 0.000000 7.196655 4.919555 2.356967 6.774481 2.426883 0.000000 3.710724 1.488352 2.477093 2.852396 4.655456 3.938028 0.000000 4.128164 2.458299 3.862452 2.490485 6.078011 4.951067 1.537305 0.000000 4.772490 2.463660 1.476022 4.296119 3.726581 2.767715 1.539985 2.573491 0.000000 2.777238 1.474195 2.475869 3.732263 4.308403 4.817165 2.539386 3.731588 2.715306 0.000000 3.710853 2.858077 4.975655 1.477455 7.087494 6.205739 2.500723 1.538466 3.903041 4.322364 0.000000 4.127415 2.484208 1.479341 4.826801 2.794365 3.716519 2.872277 4.350663 2.525477 1.538379 5.135136 0.000000 1.278028 1.400507 4.269306 1.402248 6.290385 6.272122 2.545252 2.876682 3.778651 2.469427 2.543188 3.707377 0.000000 2.791842 3.736054 6.524742 1.476306 8.545679 8.230391 4.323425 3.831354 5.770726 4.941333 2.526503 6.119678 2.472367 0.000000 6.334888 4.194864 1.402690 6.301930 1.405671 1.323232 3.570986 4.872708 2.474738 3.812340 6.018846 2.524412 5.569651 7.734976 0.000000 3.781514 4.628638 7.227129 2.524983 9.022863 8.755123 5.052402 4.664807 6.583642 5.858796 3.197318 6.815192 3.489394 1.544953 8.294325 0.000000 4.153619 2.136353 2.706311 3.188004 4.476066 3.808130 1.112845 2.165232 2.156221 3.129118 2.736806 3.096555 3.021716 4.559203 3.494587 4.949693 0.000000 5.207138 3.423470 4.198090 3.434556 6.248194 4.734735 2.180789 1.105032 2.844728 4.612472 2.173455 4.972232 3.940970 4.671814 4.949857 5.318470 2.487734 0.000000 4.193029 2.733009 4.161035 2.826480 6.491041 5.371352 2.175218 1.106322 2.804618 3.796816 2.185499 4.619922 3.082330 4.062569 5.269275 5.169375 3.084722 1.792649 0.000000 5.754785 3.430523 2.077296 4.963995 3.858924 2.193319 2.190165 2.866280 1.103134 3.799683 4.269299 3.403991 4.671942 6.428408 2.464472 7.130195 2.479445 2.694848 3.203376 0.000000 4.840517 2.747537 2.141596 4.505682 4.370226 3.457124 2.179614 2.798912 1.109146 2.816668 4.202093 2.975217 3.947246 5.933787 3.184268 6.957276 3.080860 3.168779 2.573527 1.794316 0.000000 2.312757 2.091058 3.432561 3.918789 4.930843 5.772481 3.419969 4.525068 3.798529 1.102370 4.816802 2.184725 2.526133 4.882108 4.673701 5.739634 3.869500 5.481808 4.599931 4.870281 3.900814 0.000000 3.262028 2.137240 2.790184 4.209929 4.700026 5.046364 3.016072 3.962396 2.844385 1.110085 4.739727 2.175680 3.023466 5.397608 4.126255 6.511516 3.844491 4.830316 3.719306 3.927199 2.505973 1.781845 0.000000 4.384850 3.819651 5.932304 2.103944 8.100601 7.054793 3.469549 2.185728 4.737602 5.246247 1.108143 6.150557 3.348381 2.632518 6.970377 3.344561 3.781535 2.569879 2.476681 5.015460 4.878696 5.722266 5.523796 0.000000 4.282472 3.370698 5.196070 2.139930 7.080784 6.185746 2.828837 2.177206 4.256196 4.824572 1.111349 5.396161 3.146759 2.962906 6.065761 3.078407 2.606232 2.439329 3.092816 4.467143 4.791147 5.289686 5.417220 1.783017 0.000000 4.750174 3.417180 2.145465 5.769153 2.741355 4.148223 3.914415 5.341988 3.342951 2.147620 6.168054 1.111201 4.548239 7.005922 2.873556 7.758267 4.199686 5.967198 5.478967 4.176008 3.567500 2.519141 2.425510 7.152498 6.485354 0.000000 4.204107 2.796597 2.146539 4.893455 2.839571 4.024477 3.183279 4.700956 3.184961 2.174454 5.247424 1.112079 3.833730 6.094130 2.840242 6.550316 3.036277 5.289800 5.177176 3.928256 3.863219 2.465090 3.086912 6.328066 5.304934 1.798665 0.000000 2.259919 3.873521 6.743080 2.079588 8.716570 8.659883 4.785373 4.514327 6.140788 4.824136 3.414727 6.122845 2.479079 1.102294 8.020681 2.184248 5.108584 5.468583 4.605941 6.931667 6.217417 4.547827 5.232330 3.601006 3.928928 6.887893 6.115619 0.000000 3.620661 4.411340 7.140770 2.109256 9.280440 8.745101 4.830938 4.007775 6.209735 5.646544 2.721581 6.876734 3.244010 1.109599 8.360628 2.188084 5.179531 4.748495 4.055860 6.792217 6.246028 5.687767 5.941661 2.360901 3.299792 7.758916 6.966298 1.791702 0.000000 4.553067 4.914967 7.289635 2.824361 9.066008 8.555858 5.010694 4.460193 6.541196 6.266653 2.951507 7.083159 3.987225 2.210514 8.250728 1.105747 4.785492 4.903416 5.091321 6.926088 6.991804 6.313483 6.931033 2.991795 2.552103 8.100498 6.806192 3.115568 2.564421 0.000000 3.559914 4.451216 6.923476 2.805026 8.517918 8.498914 4.987688 4.934202 6.495107 5.546875 3.613785 6.373768 3.397148 2.190539 7.934564 1.104156 4.740805 5.622098 5.543411 7.086090 6.977598 5.315730 6.336445 4.046380 3.354193 7.287142 5.959442 2.521367 3.106081 1.792613 0.000000 4.465576 5.621371 8.289374 3.468202 10.083251 9.857314 6.122166 5.666262 7.644672 6.789225 4.175853 7.814508 4.388034 2.186416 9.380009 1.105749 6.053628 6.312564 6.079150 8.207771 7.962827 6.573432 7.397543 4.132726 4.102769 8.716632 7.545691 2.530000 2.516006 1.785835 1.789526 0.000000 7.840968 5.946202 3.291786 8.090557 1.015060 2.667831 5.516476 6.889981 4.552937 5.321956 7.914669 3.805079 7.254242 9.457108 2.091292 9.863437 5.245550 6.948126 7.339865 4.500861 5.209545 5.928510 5.701165 8.918315 7.831301 3.702330 3.760127 9.665969 10.190886 9.849054 9.337474 10.931232 0.000000 6.463482 4.846515 2.586060 7.110508 1.016182 3.342381 4.832934 6.328865 4.056764 3.956294 7.227655 2.442210 6.077101 8.408224 2.138592 8.904585 4.713238 6.661029 6.698173 4.431794 4.617212 4.390181 4.384687 8.269849 7.273282 2.116940 2.412889 8.455663 9.204247 9.066840 8.333447 9.925748 1.742015 0.000000 8.142061 5.896483 3.256136 7.749498 2.561585 1.034318 4.933852 5.938430 3.800922 5.725961 7.159824 4.498201 7.244609 9.192738 1.978534 9.643508 4.701626 5.651487 6.385098 3.189360 4.460208 6.629085 5.970248 8.007863 7.061153 4.797457 4.696904 9.629075 9.728252 9.411200 9.341313 10.748420 2.385972 3.571468 0.000000 C10H19N5O 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 0 206.1398999999999 AuxInfo=1/0/N:16,14,8,11,12,10,9,7,15,13,6,5,4,3,2,1/CRV:9.3,10.3,11.2,16.1/rA:35O1NNNNN2CCCCCCC3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s3s7;s2;s4s8;s3s10;s1s2s4;s4;s3s5s6;s14;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s16;s5;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1866638 0.2730250 0.2435338 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= 9045 NPrTT= 45543 LenC2= 8259 LenP2D= 27238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.65D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 195 195 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -740.127006992021 -739.993636020665 0.133370971356 -740.370615317218 -0.376979296553 -740.406024597703 -0.035409280486 -740.475842290648 -0.069817692944 -740.490517522611 -0.014675231964 -740.492371105276 -0.001853582665 -740.492477717260 -0.000106611984 -740.492482407500 -0.000004690240 -740.492595673574 -0.000113266074 -740.492595849566 -0.000000175992 -740.492595982743 -0.000000133176 -740.492596076572 -0.000000093829 -740.492596101226 -0.000000024654 -740.492596102260 -0.000000001034 -740.492596102289 -0.000000000028 -740.492596102297 -0.000000000008 -740.492596102 17 7.369096740098e+02 -4.085560066616e+03 1.428357008734e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 939524096 MDV= 745310606 LenX= 745310606 LenY= 745270961 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= 19701 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= 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025012. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.36D-15 1.00D-09 XBig12= 2.02D+02 5.93D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.36D-15 1.00D-09 XBig12= 7.01D+01 1.78D+00. 105 vectors produced by pass 2 Test12= 8.36D-15 1.00D-09 XBig12= 2.29D-01 3.62D-02. 105 vectors produced by pass 3 Test12= 8.36D-15 1.00D-09 XBig12= 7.51D-05 6.14D-04. 57 vectors produced by pass 4 Test12= 8.36D-15 1.00D-09 XBig12= 3.81D-09 4.14D-06. 6 vectors produced by pass 5 Test12= 8.36D-15 1.00D-09 XBig12= 2.24D-13 3.21D-08. 1 vectors produced by pass 6 Test12= 8.36D-15 1.00D-09 XBig12= 1.87D-16 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 484 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.867 -2.645 146.186 4.705 -0.011 103.594 249.749 -14.931 281.113 12.701 -2.542 171.666 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2283.600S Mon Apr 9 11:48:59 2018 -18.70545 -14.01382 -14.01336 -14.01293 -14.01080 -13.94197 -10.00276 -9.99310 -9.94351 -9.94284 -9.93874 -9.93201 -9.92223 -9.91959 -9.90853 -9.88244 -0.93871 -0.89703 -0.85472 -0.83867 -0.80842 -0.76445 -0.73018 -0.68705 -0.68278 -0.64437 -0.61410 -0.57797 -0.56822 -0.54246 -0.51004 -0.49793 -0.48327 -0.46473 -0.46101 -0.45834 -0.42919 -0.41541 -0.40957 -0.40323 -0.38545 -0.38159 -0.36920 -0.36433 -0.35299 -0.34989 -0.34570 -0.33543 -0.33143 -0.32251 -0.31667 -0.30798 -0.30576 -0.30360 -0.29202 -0.20749 -0.19773 -0.19125 -0.18871 -0.18172 -0.16749 0.01970 0.02921 0.04543 0.06305 0.07684 0.08573 0.08751 0.09839 0.10438 0.11067 0.11499 0.11635 0.12159 0.13271 0.13749 0.13850 0.14624 0.15126 0.15555 0.15965 0.16318 0.17164 0.17939 0.18082 0.18473 0.19444 0.19735 0.20051 0.21506 0.22720 0.22782 0.23472 0.24137 0.25314 0.26119 0.26419 0.26946 0.27573 0.28128 0.29016 0.30560 0.30873 0.31374 0.31691 0.33089 0.33846 0.34417 0.36408 0.36967 0.37413 0.39080 0.40271 0.40596 0.41200 0.42259 0.42705 0.43904 0.44855 0.45148 0.46966 0.47454 0.47975 0.49137 0.49781 0.51887 0.52049 0.54176 0.55024 0.57002 0.59128 0.60619 0.63405 0.66706 0.67547 0.71789 0.72787 0.76111 0.77790 0.79173 0.80110 0.81465 0.82602 0.85501 0.87293 0.88165 0.88583 0.90234 0.91186 0.93257 0.93793 0.94336 0.96365 0.98907 1.00025 1.01357 1.02310 1.03922 1.04635 1.07114 1.08620 1.08976 1.09700 1.11320 1.12695 1.13616 1.16896 1.18949 1.19212 1.20071 1.22712 1.26951 1.28138 1.29155 1.35362 1.37590 1.43194 1.45147 1.50967 1.53341 1.62747 1.71505 22.38282 22.40983 22.48972 22.53179 22.54994 22.58901 22.61775 22.63890 22.65418 22.66713 31.45041 31.51501 31.52430 31.54986 31.56496 41.58840 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 O N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.344394 -0.220449 -0.132897 -0.172070 -0.675795 -0.443672 -0.009809 -0.443249 -0.439120 -0.399816 -0.389377 -0.395028 0.282981 -0.332821 0.248102 -0.674305 0.236525 0.217481 0.223473 0.295247 0.211915 0.275691 0.219310 0.222664 0.215580 0.205568 0.231816 0.267490 0.198778 0.214307 0.233458 0.217355 0.318448 0.322339 0.214274 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 O N N N N N C C C C C C C C C C -0.344394 -0.220449 -0.132897 -0.172070 -0.035008 -0.229398 0.226716 -0.002295 0.068042 0.095184 0.048867 0.042356 0.282981 0.133447 0.248102 -0.009185 0.00000 6.65391928e-01 -3.21588153e-01 5.62392615e-01 1.83866562e+02 -2.64512896e+00 1.46185787e+02 4.70521894e+00 -1.07915646e-02 1.03593635e+02 -5.6156 -3.0951 -0.0001 0.0009 0.0009 15.8112 18.9088 41.7042 54.5118 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 18.2553 41.3145 54.3227 74.3588 91.3635 144.9428 152.2188 181.5552 203.7529 215.8247 249.1514 277.0839 285.4007 318.4410 324.1220 346.4938 363.0583 384.6703 443.5480 449.9577 476.5252 507.2201 541.6962 562.8553 568.8199 621.6977 662.1913 669.5905 684.0509 699.5773 753.9803 783.1675 840.7587 888.1128 910.3282 925.2421 958.6926 983.3791 1007.4650 1026.3496 1043.8589 1050.9601 1066.2580 1081.0563 1088.9282 1100.4203 1117.9736 1135.6842 1164.0544 1190.5320 1194.3662 1212.0989 1227.8092 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