Gaussian 09 GINC-KIMIK2069 CBGUSER 000289899 EM64L-G09RevD.01 13-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 276.16349999999983 0 1 AuxInfo=1/0/N:21,20,14,11,9,10,19,16,12,17,18,13,15,6,5,8,7,3,4,1,2/E:(18,19)(20,21)/CRV:2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1,20.1,21.1/rA:37O1O1O1O1NN2NNCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s6s10;s5;s11;s7s13;s13;s15;s8s17;s16s18;s14;s20;s9;s9;s10;s10;s11;s11;s12;s14;s16;s17;s5;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23602.inp" -scrdir="/scratch/" chk=000289899.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289899 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 5 5 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 16 17 17 18 19 20 20 21 21 21 7 7 8 8 6 13 32 12 15 18 10 11 22 23 12 24 25 14 26 27 28 15 16 20 29 17 19 30 18 31 19 33 21 34 35 36 37 1.2158 1.2354 1.2205 1.22 1.3873 1.3795 1.0508 1.3022 1.4538 1.4681 1.534 1.5368 1.1094 1.1072 1.5038 1.112 1.1152 1.5007 1.1108 1.1087 1.101 1.4361 1.4358 1.3367 1.0893 1.4132 1.3686 1.0967 1.3864 1.106 1.4269 1.0987 1.4912 1.0914 1.0998 1.0992 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 13 5 1 1 2 3 3 4 10 10 10 11 11 22 9 9 9 12 12 24 9 9 9 14 14 26 6 6 10 5 5 15 11 11 20 7 7 13 13 13 19 15 15 18 8 8 17 16 16 18 14 14 21 20 20 20 35 35 36 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 13 32 32 12 2 15 15 4 18 18 11 22 23 22 23 23 12 24 25 24 25 25 14 26 27 26 27 27 10 28 28 15 16 16 20 29 29 13 17 17 19 30 30 18 31 31 17 19 19 18 33 33 21 34 34 35 36 37 36 37 37 118.5867 121.6714 119.7414 118.3378 123.322 118.7172 117.9608 124.9625 117.4655 117.5721 112.4702 108.8491 110.5047 109.6083 109.6236 105.5456 111.8094 110.2497 109.4912 108.5508 111.1285 105.4146 111.7483 109.4405 109.8589 109.0109 111.2287 105.3393 117.649 126.7777 115.5728 120.1329 121.648 118.2191 123.2935 114.7486 121.958 123.382 116.9244 119.6936 121.224 118.2635 120.5125 120.3413 119.267 120.3917 120.291 119.1418 120.5672 119.9548 121.5322 118.513 123.5771 121.8454 114.5773 110.904 111.0537 113.171 107.1585 107.0737 107.1856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 32 6 6 32 32 5 5 1 1 2 2 3 3 4 4 11 11 11 22 22 22 23 23 23 10 10 10 22 22 22 23 23 23 9 9 24 24 25 25 9 9 26 26 27 27 5 5 16 16 5 5 15 15 11 11 29 29 7 7 13 13 13 13 30 30 15 15 31 31 8 8 17 17 14 14 14 34 34 34 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 6 6 13 13 13 13 12 12 15 15 15 15 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 21 12 12 15 16 15 16 10 28 13 17 13 17 17 19 17 19 12 24 25 12 24 25 12 24 25 14 26 27 14 26 27 14 26 27 6 28 6 28 6 28 20 29 20 29 20 29 7 17 7 17 19 30 19 30 21 34 21 34 18 31 18 31 18 33 18 33 8 19 8 19 16 33 16 33 35 36 37 35 36 37 179.5615 -0.6862 179.8234 -0.1944 0.0663 -179.9516 -179.1619 0.5596 179.9827 -0.0185 -0.0292 179.9697 -179.9182 0.0789 0.0682 -179.9347 71.299 -167.8457 -52.3076 -167.0371 -46.1817 69.3563 -51.5683 69.287 -175.1749 70.0156 -169.1394 -53.9416 -51.2153 69.6296 -175.1725 -166.6237 -45.7788 69.4191 -139.1765 41.0709 98.9859 -80.7667 -16.4979 163.7494 -114.9881 65.0345 123.9173 -56.0601 8.1955 -171.7819 -0.0334 179.9678 179.9839 -0.0149 -179.9674 0.0242 0.015 -179.9933 -179.4244 0.4181 0.5514 -179.6061 -179.9781 0.0131 0.0207 -179.9881 -0.0202 179.981 179.9883 -0.0105 179.9712 -0.0259 -0.0199 179.983 -179.9714 0.0275 0.0257 -179.9755 119.0301 -121.93 -1.3236 -60.8227 58.2171 178.8235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 10265 LenP2D= 32165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.12D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00181 0.00287 0.00356 0.00786 0.00876 0.01114 0.01458 0.01532 0.01626 0.01652 0.01721 0.01729 0.01770 0.01842 0.01928 0.02034 0.02073 0.02123 0.02132 0.02231 0.02958 0.03525 0.03878 0.04273 0.04303 0.04737 0.04803 0.05351 0.05463 0.07186 0.07301 0.08418 0.09203 0.09379 0.09410 0.09757 0.12261 0.12610 0.12912 0.15040 0.15652 0.15952 0.15998 0.16000 0.16003 0.16024 0.16032 0.16074 0.16100 0.19767 0.21524 0.21924 0.22020 0.22065 0.22172 0.22323 0.22564 0.22708 0.24118 0.24589 0.24983 0.24992 0.25023 0.25052 0.25271 0.27587 0.28519 0.29088 0.30761 0.32076 0.32368 0.32522 0.32632 0.32662 0.32711 0.32880 0.32995 0.33315 0.33637 0.33649 0.33746 0.33827 0.33913 0.34023 0.34514 0.34721 0.34893 0.36597 0.36753 0.38896 0.40093 0.40712 0.42732 0.46795 0.48574 0.49452 0.50168 0.58527 0.63040 0.68248 0.89103 0.94813 0.95246 0.98506 RFO step: Lambda=-1.66790274D-08. 1 2 0.00039218 0.00000016 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.43124 2.48636 2.44646 2.44233 2.64103 2.59972 1.96824 2.48079 2.76399 2.78445 2.94050 2.93882 2.09264 2.09564 2.84225 2.09724 2.08631 2.86530 2.09648 2.09280 2.09748 2.73244 2.71242 2.56832 2.08358 2.66845 2.62914 2.06246 2.64336 2.06535 2.69131 2.06563 2.85795 2.08194 2.09290 2.09324 2.08705 2.08902 2.16966 2.02450 2.02873 2.13077 2.08502 2.06740 2.16687 2.05214 2.06418 1.97635 1.89136 1.91370 1.90753 1.91140 1.85977 1.95975 1.89628 1.92262 1.89412 1.90680 1.88246 1.97208 1.88427 1.91530 1.91043 1.91551 1.86282 2.10949 2.12981 2.04386 2.12805 2.10426 2.05087 2.18512 2.02347 2.07459 2.13252 2.03619 2.11448 2.11638 2.04642 2.12038 2.07855 2.09323 2.11141 2.08055 2.08445 2.11818 2.08791 2.11951 2.07576 2.18578 2.06698 2.03041 1.93937 1.94204 1.94639 1.86085 1.88504 1.88677 3.14032 -0.00156 3.13886 -0.00274 -0.00247 3.13911 -3.14058 0.00845 3.14113 -0.00073 -0.00098 3.14035 -3.13922 0.00258 0.00229 -3.13910 1.20572 -2.98225 -0.92371 -2.95814 -0.86293 1.19561 -0.93468 1.16052 -3.06412 1.16774 -3.00016 -0.97617 -0.94246 1.17282 -3.08637 -2.97376 -0.85847 1.16552 -2.14390 0.99061 2.04283 -1.10585 -0.00549 3.12902 -2.06065 1.07696 2.12213 -1.02344 0.08313 -3.06244 -0.00056 3.14132 3.14105 -0.00027 3.14158 -0.00217 -0.00002 3.13941 -3.13342 0.00141 0.01225 -3.13610 -3.14071 0.00067 0.00062 -3.14119 -0.00005 3.14084 -3.13939 0.00150 3.14110 -0.00070 -0.00027 3.14111 -3.14138 0.00090 0.00042 -3.14049 2.09020 -2.12226 -0.01401 -1.04476 1.02596 3.13422 -0.00006 0.00008 -0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00006 -0.00004 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 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0.00063 0.00067 0.00060 0.00001 0.00004 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00002 -0.00014 -0.00010 -0.00006 -0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00003 -0.00007 -0.00004 -0.00008 0.00003 0.00002 0.00002 0.00002 0.00001 0.00005 0.00001 0.00005 -0.00006 -0.00007 -0.00007 -0.00010 -0.00011 -0.00011 2.43117 2.48646 2.44642 2.44227 2.64108 2.59971 1.96824 2.48078 2.76397 2.78455 2.94048 2.93881 2.09265 2.09565 2.84226 2.09724 2.08630 2.86530 2.09647 2.09280 2.09749 2.73247 2.71242 2.56832 2.08358 2.66847 2.62914 2.06246 2.64332 2.06536 2.69132 2.06563 2.85797 2.08194 2.09290 2.09325 2.08705 2.08903 2.16965 2.02450 2.02872 2.13078 2.08505 2.06735 2.16692 2.05210 2.06416 1.97639 1.89135 1.91370 1.90752 1.91140 1.85975 1.95972 1.89623 1.92265 1.89411 1.90680 1.88251 1.97206 1.88426 1.91528 1.91046 1.91553 1.86283 2.10953 2.12984 2.04379 2.12805 2.10426 2.05088 2.18513 2.02345 2.07460 2.13257 2.03619 2.11442 2.11640 2.04641 2.12037 2.07860 2.09317 2.11141 2.08057 2.08445 2.11817 2.08790 2.11953 2.07575 2.18578 2.06701 2.03037 1.93936 1.94203 1.94640 1.86085 1.88505 1.88678 3.14016 -0.00192 3.13862 -0.00297 -0.00252 3.13907 -3.14066 0.00860 3.14123 -0.00067 -0.00091 3.14038 -3.13938 0.00241 0.00210 -3.13928 1.20564 -2.98239 -0.92379 -2.95822 -0.86307 1.19553 -0.93479 1.16036 -3.06423 1.16779 -3.00010 -0.97611 -0.94241 1.17287 -3.08632 -2.97369 -0.85840 1.16559 -2.14371 0.99058 2.04310 -1.10580 -0.00528 3.12901 -2.05996 1.07757 2.12284 -1.02281 0.08381 -3.06184 -0.00055 3.14135 3.14104 -0.00024 3.14158 -0.00216 -0.00001 3.13943 -3.13357 0.00131 0.01219 -3.13612 -3.14072 0.00066 0.00058 -3.14123 -0.00009 3.14077 -3.13944 0.00142 3.14113 -0.00068 -0.00025 3.14113 -3.14137 0.00095 0.00044 -3.14044 2.09014 -2.12233 -0.01408 -1.04486 1.02585 3.13411 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000009 0.002199 0.000392 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.660893e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 5 5 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 16 17 17 18 19 20 20 21 21 21 7 7 8 8 6 13 32 12 15 18 10 11 22 23 12 24 25 14 26 27 28 15 16 20 29 17 19 30 18 31 19 33 21 34 35 36 37 1.2866 1.3157 1.2946 1.2924 1.3976 1.3757 1.0415 1.3128 1.4626 1.4735 1.556 1.5552 1.1074 1.109 1.5041 1.1098 1.104 1.5162 1.1094 1.1075 1.1099 1.4459 1.4354 1.3591 1.1026 1.4121 1.3913 1.0914 1.3988 1.0929 1.4242 1.0931 1.5124 1.1017 1.1075 1.1077 1.1044 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 13 5 1 1 2 3 3 4 10 10 10 11 11 22 9 9 9 12 12 24 9 9 9 14 14 26 6 6 10 5 5 15 11 11 20 7 7 13 13 13 19 15 15 18 8 8 17 16 16 18 14 14 21 20 20 20 35 35 36 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 13 32 32 12 2 15 15 4 18 18 11 22 23 22 23 23 12 24 25 24 25 25 14 26 27 26 27 27 10 28 28 15 16 16 20 29 29 13 17 17 19 30 30 18 31 31 17 19 19 18 33 33 21 34 34 35 36 37 36 37 37 119.692 124.3125 115.9955 116.2375 122.084 119.4628 118.4531 124.1527 117.5787 118.2686 113.2364 108.367 109.6472 109.2936 109.5152 106.5569 112.2854 108.6487 110.1579 108.5249 109.2518 107.8568 112.9917 107.9609 109.7384 109.4598 109.7508 106.7316 120.8651 122.0291 117.1045 121.9285 120.5651 117.5064 125.1983 115.9362 118.8651 122.1846 116.6648 121.1505 121.2597 117.2513 121.4889 119.092 119.9331 120.9749 119.207 119.4303 121.3627 119.6287 121.4388 118.9325 125.236 118.4293 116.3337 111.1174 111.2709 111.52 106.6189 108.0049 108.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 32 6 6 32 32 5 5 1 1 2 2 3 3 4 4 11 11 11 22 22 22 23 23 23 10 10 10 22 22 22 23 23 23 9 9 24 24 25 25 9 9 26 26 27 27 5 5 16 16 5 5 15 15 11 11 29 29 7 7 13 13 13 13 30 30 15 15 31 31 8 8 17 17 14 14 14 34 34 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 6 6 13 13 13 13 12 12 15 15 15 15 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 12 12 15 16 15 16 10 28 13 17 13 17 17 19 17 19 12 24 25 12 24 25 12 24 25 14 26 27 14 26 27 14 26 27 6 28 6 28 6 28 20 29 20 29 20 29 7 17 7 17 19 30 19 30 21 34 21 34 18 31 18 31 18 33 18 33 8 19 8 19 16 33 16 33 35 36 37 35 36 179.927 -0.0894 179.8434 -0.1572 -0.1415 179.8579 -179.9422 0.4841 179.9734 -0.0419 -0.0561 179.9286 -179.864 0.1477 0.131 -179.8573 69.0829 -170.8706 -52.9248 -169.4889 -49.4424 68.5033 -53.5534 66.4931 -175.5612 66.9068 -171.8965 -55.9302 -53.9989 67.1978 -176.8359 -170.3837 -49.187 66.7794 -122.8362 56.7578 117.0455 -63.3605 -0.3144 179.2796 -118.0668 61.7054 121.589 -58.6388 4.7632 -175.4646 -0.0319 179.9841 179.9687 -0.0153 179.9994 -0.1244 -0.0012 179.8751 -179.532 0.0807 0.702 -179.6854 -179.9491 0.0383 0.0357 -179.9768 -0.0031 179.9569 -179.874 0.0859 179.9717 -0.0402 -0.0156 179.9724 -179.9877 0.0513 0.0242 -179.9367 119.7596 -121.5968 -0.8025 -59.8603 58.7833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.16349999999983 AuxInfo=1/0/N:21,20,14,11,9,10,19,16,12,17,18,13,15,6,5,8,7,3,4,1,2/E:(18,19)(20,21)/CRV:2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1,20.1,21.1/rA:37O1O1O1O1NN2NNCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s6s10;s5;s11;s7s13;s13;s15;s8s17;s16s18;s14;s20;s9;s9;s10;s10;s11;s11;s12;s14;s16;s17;s5;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.157471 0.000000 6.157092 7.028707 0.000000 4.772589 6.206309 2.164426 0.000000 4.141102 2.584244 6.319152 6.340449 0.000000 5.527335 3.894253 6.893828 7.286262 1.387328 0.000000 1.215849 1.235370 5.987468 5.006231 2.928621 4.315760 0.000000 4.984523 6.024633 1.220535 1.220016 5.672829 6.456345 4.917783 0.000000 8.625220 6.630956 10.270694 10.812991 4.741177 3.607878 7.438286 9.947370 0.000000 7.758529 5.874798 9.019122 9.628285 3.685921 2.403011 6.545478 8.726510 1.534012 0.000000 8.640648 6.762893 10.134505 10.681321 4.947040 3.941689 7.493242 9.827505 1.536785 2.552831 0.000000 6.285769 4.371772 8.195595 8.529424 2.309837 1.302171 5.078333 7.737458 2.515682 1.503793 3.142815 0.000000 3.623701 2.825288 4.964986 4.987510 1.379457 2.378866 2.544329 4.293383 5.926828 4.780551 6.004975 3.558389 0.000000 9.373045 7.666364 9.944613 10.765569 5.573997 4.446327 8.221354 9.812208 2.514536 3.127233 1.500703 3.965747 6.400500 0.000000 2.300101 2.307348 4.730050 4.146957 2.440172 3.700522 1.453806 3.775822 7.150201 6.088343 7.174710 4.749800 1.436138 7.663907 0.000000 4.764051 4.253296 4.098444 4.720983 2.458270 2.796670 3.826657 3.751419 6.237546 4.980241 6.267888 4.098808 1.435848 6.331408 2.464596 0.000000 2.684918 3.559871 3.557188 2.734559 3.723044 4.842545 2.443626 2.476043 8.365772 7.243210 8.321752 5.999776 2.463805 8.645928 1.413197 2.815365 0.000000 4.071256 4.730940 2.301729 2.302585 4.204816 5.025842 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59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|36 H 1S|2S|37 H 1S|2S 1.13260 0.85892 0.98288 0.90948 1.03540 1.26044 1.05544 0.22710 0.37035 0.33192 1.13255 0.85901 0.97248 0.91923 1.00417 1.23569 1.12616 0.21260 0.38411 0.39859 1.13259 0.85894 0.98153 0.90451 1.36794 0.93929 1.04489 0.43103 0.19067 0.33623 1.13259 0.85893 0.98184 0.90597 1.08556 1.22034 1.04524 0.26420 0.35524 0.33420 1.15917 0.83100 0.82988 0.76673 0.93533 1.02596 1.12848 0.11574 0.23803 0.40146 1.15988 0.83013 0.90353 0.75018 0.88400 1.10856 0.88838 -0.05940 0.24772 0.25194 1.15947 0.83055 0.89829 0.55780 0.96700 1.02443 0.99986 0.04405 0.20165 0.27047 1.15948 0.83053 0.90029 0.55418 1.01906 0.98520 0.98588 0.16666 0.11216 0.25707 1.17430 0.81426 0.72561 0.62025 0.88059 0.90863 0.86821 0.15578 0.18012 0.08612 1.17425 0.81419 0.72650 0.63698 0.86132 0.92357 0.89750 0.06868 0.17520 0.14490 1.17426 0.81421 0.72604 0.64467 0.92601 0.87633 0.87586 0.20059 0.09870 0.11672 1.17444 0.81417 0.77651 0.47298 0.88640 0.91138 0.77585 0.01191 0.20927 0.21458 1.17439 0.81397 0.77225 0.31154 0.85325 0.91549 0.80392 -0.03993 -0.06047 0.13051 1.17443 0.81411 0.75661 0.44886 0.91111 0.89857 0.79079 0.11921 0.03322 0.22648 1.17423 0.81397 0.75352 0.36620 0.93762 0.79528 0.88684 -0.12715 0.00068 0.19526 1.17430 0.81409 0.75035 0.54687 0.96025 0.87712 0.80817 0.07930 0.05780 0.21467 1.17435 0.81397 0.75303 0.61669 0.94761 0.91194 0.76481 0.17439 0.17719 0.18481 1.17430 0.81398 0.76277 0.35646 0.81836 0.90736 0.88186 -0.08111 -0.19523 0.14632 1.17439 0.81398 0.75700 0.57116 0.91228 0.94316 0.75943 0.08041 0.16006 0.19470 1.17444 0.81415 0.75888 0.46172 0.91496 0.90366 0.77642 0.11679 0.02013 0.23050 1.17419 0.81435 0.72805 0.69847 0.93027 0.88580 0.92336 0.23452 0.13626 0.21988 0.51339 0.27121 0.51507 0.28240 0.50725 0.26951 0.50308 0.25009 0.51123 0.28098 0.51360 0.27708 0.51354 0.25403 0.52050 0.23705 0.50472 0.20046 0.49261 0.18032 0.46058 0.18250 0.50380 0.20697 0.51932 0.24829 0.50996 0.26360 0.51089 0.26703 0.51337 0.26116 -8.1577 -0.1962 1.3699 8.2743 -143.8534 -133.1954 -123.7489 0.2022 -1.2830 5.6575 -10.2541 0.4038 9.8504 0.2022 -1.2830 5.6575 -251.4695 -59.7765 -0.5877 -63.5149 45.2081 20.5680 12.3963 -7.0576 15.8070 18.2143 -10268.2040 -2850.0093 -568.8251 -114.1473 -226.3060 -409.9966 108.3957 -165.4849 6.5044 -2159.3669 -1673.7183 -547.7529 60.3210 -21.7470 -154.5836 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.16349999999983 AuxInfo=1/0/N:21,20,14,11,9,10,19,16,12,17,18,13,15,6,5,8,7,3,4,1,2/E:(18,19)(20,21)/CRV:2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1,20.1,21.1/rA:37O1O1O1O1NN2NNCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s6s10;s5;s11;s7s13;s13;s15;s8s17;s16s18;s14;s20;s9;s9;s10;s10;s11;s11;s12;s14;s16;s17;s5;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276976 0.000000 6.275556 7.175146 0.000000 4.799824 6.316999 2.285830 0.000000 4.237697 2.608720 6.384900 6.410886 0.000000 5.634556 3.916133 6.962802 7.377613 1.397575 0.000000 1.286557 1.315725 6.064176 5.033697 2.953419 4.350881 0.000000 5.024859 6.105940 1.294609 1.292423 5.689308 6.487340 4.923281 0.000000 8.631560 6.544870 10.244877 10.804742 4.690300 3.572412 7.385038 9.885102 0.000000 7.847977 5.832837 9.196433 9.800400 3.711771 2.451828 6.569094 8.852136 1.556045 0.000000 8.596986 6.691586 9.830542 10.453667 4.814880 3.801312 7.387328 9.523722 1.555155 2.597922 0.000000 6.354303 4.331432 8.273466 8.611852 2.301917 1.312778 5.080301 7.768428 2.541356 1.504054 3.172738 0.000000 3.702139 2.860473 5.040503 5.060249 1.375711 2.398025 2.546191 4.313657 5.867559 4.849040 5.799543 3.563926 0.000000 9.319370 7.594136 9.550884 10.489116 5.406991 4.254374 8.098667 9.444159 2.561169 3.170466 1.516249 3.955304 6.155425 0.000000 2.376065 2.388349 4.792092 4.180983 2.467259 3.739500 1.462642 3.770322 7.100937 6.156483 7.001291 4.769161 1.445947 7.457586 0.000000 4.839032 4.290550 4.165043 4.808879 2.441531 2.797969 3.826907 3.775773 6.172653 5.085971 5.980609 4.109513 1.435351 5.975135 2.463345 0.000000 2.732826 3.642248 3.633439 2.769373 3.752150 4.887073 2.446848 2.477752 8.314859 7.338419 8.105253 6.028928 2.489406 8.390186 1.412085 2.840050 0.000000 4.131588 4.808411 2.369263 2.375982 4.215893 5.050450 3.735332 1.473470 8.482249 7.448176 8.189169 6.317050 2.840214 8.218359 2.423098 2.433743 1.398803 0.000000 5.015946 5.080455 2.774178 3.662831 3.714432 4.189242 4.288155 2.502327 7.517387 6.446270 7.222912 5.500715 2.463419 7.088084 2.826655 1.391283 2.461418 1.424179 0.000000 8.966092 7.498282 8.480461 9.570111 5.211303 4.163716 7.785647 8.481935 3.637341 3.811954 2.553781 4.290213 5.669895 1.359096 6.954929 5.242099 7.705988 7.363838 6.189191 0.000000 10.014788 8.722457 8.574290 9.966450 6.340011 5.289584 8.865732 8.800123 4.933514 4.982860 3.970761 5.565230 6.587351 2.550715 7.870939 5.866748 8.430370 7.855393 6.586858 1.512364 0.000000 9.695959 7.599818 11.057708 11.743810 5.686338 4.482571 8.440597 10.775747 1.107377 2.175657 2.186965 3.470581 6.836142 2.764459 8.115332 7.028531 9.303827 9.395708 8.353019 3.988834 5.074059 0.000000 8.475266 6.290896 10.774212 11.120394 4.834156 3.945616 7.277595 10.295000 1.108964 2.193505 2.191015 2.747188 6.119345 3.501052 7.215812 6.655822 8.515204 8.855090 8.025423 4.573742 5.944165 1.776510 0.000000 8.314288 6.252177 9.832456 10.406974 4.300582 3.139605 7.055014 9.477478 2.181139 1.109810 3.533839 2.134135 5.464634 4.092618 6.724296 5.746576 7.927105 8.074105 7.096428 4.806733 5.863246 2.424891 2.556583 0.000000 8.170989 6.332706 8.713195 9.559805 3.934679 2.542967 6.885214 8.516044 2.196400 1.104029 2.798793 2.139175 4.838788 2.803136 6.243435 4.755536 7.283216 7.184047 6.037252 3.194036 4.151096 2.569749 3.107479 1.789410 0.000000 9.258982 7.332962 10.759537 11.309339 5.706994 4.806454 8.097151 10.424086 2.171027 3.528722 1.109411 4.090053 6.715049 2.156525 7.830086 6.974351 8.950854 9.099450 8.194048 3.266427 4.584290 2.544219 2.430413 4.337553 3.838937 0.000000 7.607787 5.782546 9.061988 9.542353 4.032707 3.241544 6.429133 8.673302 2.192783 2.815725 1.107463 2.825972 4.962649 2.158792 6.074673 5.255242 7.174108 7.333855 6.475894 2.676255 4.187552 3.101929 2.570657 3.856313 3.070336 1.778956 0.000000 6.072353 3.877327 8.865631 8.939209 2.538627 2.121530 4.857191 8.223467 2.872073 2.239498 3.604995 1.109937 3.912556 4.682056 4.875555 4.762245 6.237844 6.750775 6.128521 5.149698 6.513222 3.833275 2.623472 2.594603 3.123605 4.312974 3.189225 0.000000 10.360386 8.581701 10.433374 11.475495 6.359382 5.124440 9.123921 10.394455 2.911670 3.641828 2.230938 4.707645 7.138900 1.102583 8.476890 6.901031 9.408596 9.188731 8.001446 2.123593 2.777075 2.670995 3.870799 4.361898 3.227834 2.570131 3.124084 5.423040 0.000000 5.804520 4.945706 4.841656 5.787701 2.643373 2.409822 4.702737 4.670273 5.496109 4.380361 5.324252 3.672781 2.164724 5.150409 3.442391 1.091406 3.931162 3.436222 2.170970 4.410364 4.963953 6.256233 6.118222 5.060297 3.880311 6.370859 4.748414 4.523682 6.004715 0.000000 2.374316 3.949333 3.986633 2.451936 4.637784 5.862450 2.638504 2.702934 9.240892 8.302565 9.029084 6.938805 3.477325 9.383724 2.174555 3.932985 1.092936 2.173659 3.455391 8.715702 9.459183 10.255550 9.363839 8.867063 8.310410 9.825772 8.059629 7.033533 10.419638 5.024082 0.000000 3.786671 1.785944 7.059005 6.776969 1.041548 2.163134 2.533227 6.223683 4.911897 4.087818 5.132788 2.584614 2.057537 5.961959 2.613184 3.358931 4.018089 4.769865 4.518861 5.923729 7.160004 5.946550 4.817007 4.574566 4.547137 5.899821 4.316335 2.348683 6.910492 3.675254 4.725010 0.000000 6.073488 6.160124 2.425768 3.980513 4.610170 4.847571 5.380031 2.696859 7.981199 6.908718 7.627856 6.149809 3.462315 7.277766 3.919227 2.171855 3.437286 2.174711 1.093085 6.255775 6.398199 8.729384 8.603373 7.559900 6.342141 8.616272 6.971106 6.895347 8.116480 2.531501 4.340255 5.490532 0.000000 7.982561 6.636944 7.628421 8.591463 4.446417 3.605116 6.839279 7.548761 3.888107 3.888755 2.770777 3.961225 4.786438 2.118162 5.997112 4.406184 6.716442 6.419393 5.329060 1.101717 2.231428 4.496660 4.688651 4.960978 3.385134 3.542220 2.429228 4.776972 3.094912 3.711951 7.700841 5.165836 5.487581 0.000000 10.302424 9.159984 8.615641 10.020447 6.910715 6.004216 9.221088 8.887088 5.759224 5.913854 4.599517 6.359686 7.035688 3.271686 8.214017 6.287608 8.665674 8.050324 6.857701 2.172727 1.107513 5.957794 6.701165 6.852943 5.148588 5.065846 4.689158 7.254197 3.544585 5.496348 9.647659 7.712474 6.619750 2.603531 0.000000 9.783153 8.617722 7.824111 9.365302 6.147430 5.120900 8.647029 8.148781 5.370810 5.094610 4.612554 5.587917 6.237304 3.283221 7.530842 5.330188 7.980401 7.273728 5.938470 2.174790 1.107695 5.550235 6.411255 5.908558 4.132969 5.383356 4.731374 6.619018 3.556757 4.382009 9.031016 7.061262 5.626208 2.599625 1.776318 0.000000 10.959056 9.550711 9.565603 11.004832 7.128325 5.965759 9.777239 9.820579 5.046003 5.228314 4.218697 6.063202 7.487068 2.702923 8.817645 6.793663 9.430729 8.863146 7.560626 2.175407 1.104420 4.943064 6.089997 5.987658 4.389406 4.715168 4.690925 7.000823 2.466468 5.831516 10.473982 7.920152 7.349410 3.138359 1.789549 1.790822 0.000000 0.4097339 0.1382545 0.1092868 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= 230 230 230 230 230 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 10349 LenP2D= 32356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.30D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 233 233 233 233 233 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1022.77247230527 -1022.90269965699 -0.130227351720 -1019.09626546613 3.806434190862 -1023.06310551422 -3.966840048086 -1023.30068532021 -0.237579805996 -1023.22451833215 0.076166988066 -1023.28218848655 -0.057670154406 -1023.34982866820 -0.067640181644 -1023.36665754934 -0.016828881142 -1023.36936929589 -0.002711746550 -1023.36949417070 -0.000124874811 -1023.36950686131 -0.000012690611 -1023.36951680936 -0.000009948054 -1023.36968818760 -0.000171378242 -1023.36969022853 -0.000002040925 -1023.36968896039 0.000001268143 -1023.36969162879 -0.000002668402 -1023.36969178980 -0.000000161010 -1023.36969180118 -0.000000011377 -1023.36969180392 -0.000000002740 -1023.36969180403 -0.000000000114 -1023.36969180406 -0.000000000025 -1023.36969180406 -0.000000000005 -1023.36969180 23 1.020027069088e+03 -5.541237490324e+03 1.921948033795e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.20950214e+00 -7.71971927e-02 5.38947379e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.085127134 0.039365858 -0.031892471 -0.083307779 0.046062269 -0.001298029 0.000569986 -0.092191218 0.035098326 0.077204076 0.050550541 -0.034556408 -0.007763918 0.005927083 -0.000430756 0.006648314 -0.004054616 -0.000556387 -0.001503142 -0.065584764 0.025449975 -0.061351029 0.035416183 -0.001385436 -0.010178048 0.005734540 0.004688931 -0.001274358 -0.005441287 0.008006502 -0.003795684 0.007035537 -0.008656567 -0.008602618 -0.011121886 0.005177444 -0.004054886 0.010663907 -0.003380226 -0.003377002 0.019091663 -0.002639888 0.007576635 -0.022865035 0.007300360 -0.022623877 0.006877964 0.001837340 0.010417149 0.013905072 -0.007369222 -0.018469453 -0.002492858 0.004593436 0.021307201 -0.011885935 0.000290665 0.006250958 -0.016930345 -0.001037030 0.000581912 -0.010819722 0.000429751 0.000499273 -0.000296889 -0.001115630 0.000855278 0.002058285 0.000568794 -0.001388262 0.001875264 -0.000963038 0.002458913 0.007195965 -0.001649960 -0.000560513 0.000999567 0.001834767 0.000658188 -0.002065291 0.001007824 0.005262458 0.005447942 -0.002394120 -0.004942680 -0.006362763 0.002591200 0.001396030 0.004030405 -0.001771754 -0.006400584 -0.003801126 0.002722576 0.008142105 -0.011111580 0.002929170 -0.000574683 0.003246896 -0.001127756 0.003068948 0.006869737 -0.001960674 0.002054517 -0.003166341 -0.004212687 0.004742430 -0.003064219 0.002138596 -0.004652991 0.000901193 0.001732384 0.092191218 0.021895821 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1023.40160784658 -1023.40161658254 -0.000008735965 -1023.40161646234 0.000000120202 -1023.40161659370 -0.000000131365 -1023.40161660894 -0.000000015238 -1023.40161662197 -0.000000013024 -1023.40161662227 -0.000000000306 -1023.40161662232 -0.000000000046 -1023.40161662236 -0.000000000047 -1023.40161662239 -0.000000000021 -1023.40161662 10 1.018769742787e+03 -5.520792279307e+03 1.912601385076e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816862 -18.816146 -18.802212 -18.801932 -14.228455 -14.214258 -14.094214 -14.071875 -10.014660 -10.001811 -9.987530 -9.973815 -9.962980 -9.958061 -9.948287 -9.924997 -9.920005 -9.910661 -9.908630 -9.905640 -9.897126 -1.123446 -1.111152 -0.977762 -0.964545 -0.955846 -0.858500 -0.818244 -0.776992 -0.751639 -0.737833 -0.714887 -0.675734 -0.673861 -0.646524 -0.623077 -0.599788 -0.568030 -0.561440 -0.534940 -0.524160 -0.510893 -0.499857 -0.498388 -0.486274 -0.482959 -0.476678 -0.471831 -0.449036 -0.433465 -0.429776 -0.427515 -0.422170 -0.412934 -0.407913 -0.399803 -0.388502 -0.369689 -0.366024 -0.363413 -0.358746 -0.342106 -0.333058 -0.320634 -0.309337 -0.299591 -0.294355 -0.286772 -0.285922 -0.280907 -0.268818 -0.267585 -0.259799 -0.250718 -0.241018 -0.225967 -0.219066 -0.154680 -0.140680 -0.085904 -0.065057 -0.042217 -0.023696 0.029113 0.051512 0.059001 0.069362 0.071534 0.081057 0.085591 0.099576 0.099954 0.112383 0.115404 0.117216 0.122578 0.129287 0.133492 0.134848 0.137527 0.146243 0.152751 0.155859 0.157757 0.160004 0.167198 0.172267 0.181122 0.190124 0.192290 0.197593 0.202706 0.222155 0.230614 0.235317 0.247819 0.250240 0.254213 0.257403 0.263108 0.274928 0.279989 0.283716 0.286893 0.294985 0.299386 0.303912 0.310178 0.314131 0.321346 0.334683 0.340171 0.347689 0.350588 0.355851 0.358320 0.362363 0.366089 0.368512 0.371187 0.376417 0.394668 0.402949 0.412446 0.414411 0.427427 0.437725 0.445617 0.454083 0.460007 0.468197 0.480136 0.487550 0.492912 0.501473 0.521164 0.536101 0.545676 0.548255 0.554934 0.566405 0.574016 0.582548 0.591451 0.593075 0.608644 0.615975 0.624393 0.649055 0.655705 0.662138 0.670468 0.675379 0.683109 0.702500 0.720600 0.737654 0.773724 0.797641 0.812685 0.822105 0.835543 0.851758 0.863865 0.883494 0.891518 0.915764 0.928765 0.939721 0.948217 0.965280 0.974775 0.985683 1.028392 1.042176 1.053895 1.056367 1.062041 1.073488 1.084339 1.091551 1.116149 1.138296 1.142401 1.176196 1.204512 1.226565 1.268801 1.284344 1.304616 1.330835 1.338446 1.349145 1.376646 1.420684 1.435905 1.492563 1.549987 1.581115 1.721681 1.766429 22.208306 22.387932 22.434581 22.521943 22.543271 22.548144 22.603165 22.608628 22.634073 22.645321 22.667361 22.710588 22.727251 31.321161 31.349642 31.436138 31.496344 41.439985 41.446774 41.533485 41.561974 29.116944 29.116642 29.116839 29.116863 22.047058 22.046815 22.043945 22.046784 15.955538 15.954092 15.953990 15.955076 15.952908 15.954151 15.953964 15.956729 15.958830 15.957808 15.957278 15.956963 15.957059 2.476768 2.490069 2.141504 2.668758 2.813604 1.743447 1.843506 1.943662 1.479775 1.745815 1.531993 2.043173 1.573333 1.860680 1.549447 1.534032 1.644467 1.948313 1.680284 1.751614 1.361007 1.994948 1.553510 1.643493 1.813956 2.147358 1.706450 2.415177 1.115887 1.282043 2.174371 1.114717 1.237947 1.495124 1.270180 1.207223 0.987306 1.265521 1.419201 1.270830 1.168457 1.230933 1.152756 1.208034 1.279977 1.480084 2.190359 1.938077 1.804438 2.391419 2.284892 2.382446 2.380782 2.584880 1.675468 1.215099 2.462513 2.410184 1.696864 1.908562 2.005650 1.349801 2.913876 1.639821 2.649669 2.014491 3.043106 1.077755 1.170523 1.216355 1.345941 1.441549 1.108668 1.399594 1.191546 1.615130 1.425888 2.192742 1.780568 1.746782 1.863932 1.346153 1.967558 1.519117 1.304402 1.083506 1.542263 1.482977 2.298995 1.936993 1.410658 2.446522 1.310838 1.513752 1.376499 1.339492 1.998309 1.395858 1.316785 1.433401 1.426943 1.448104 1.517305 1.493940 1.517833 1.532068 1.625990 1.779046 1.845585 1.667492 1.868120 1.730979 1.731226 2.417038 1.857069 2.111400 1.880755 2.044778 1.641941 1.728217 2.220868 1.955695 2.177891 1.919306 2.276423 2.375995 1.991462 2.214235 1.797504 1.876147 2.312941 2.026747 1.841624 2.391705 2.511959 2.646903 2.215405 2.401710 2.057250 2.340353 3.251573 2.270178 2.647017 2.619868 2.444353 2.004507 2.068630 2.481492 2.407169 2.544319 2.383811 2.405635 2.531620 2.374603 2.335201 2.297419 2.432060 2.456511 2.280633 2.488761 2.612373 2.731346 2.927745 2.565835 2.787501 2.864466 2.850432 2.828477 2.757401 2.973818 2.824830 2.927311 2.822767 2.666361 2.863275 2.638698 2.584576 2.946561 2.923021 2.798711 2.709547 2.808459 2.701030 2.733458 2.685424 2.649299 2.641370 2.733668 2.835641 3.142870 3.094542 3.121402 3.692194 3.304720 3.701460 4.025541 4.832408 4.874351 5.352340 5.359409 57.414196 57.404431 57.409183 57.413157 57.404418 57.411048 57.395492 57.397187 57.387680 57.375714 57.400442 57.392786 57.384410 80.066285 80.067320 80.089204 80.048752 105.850895 105.851546 105.838863 105.837529 1.018769742787D+03 PT7359.800S 2018-04-13T01:28:43.000+02:00 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 33 34 35 36 37 O O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.164534 -0.244602 -0.187627 -0.184128 -0.431781 0.035071 0.046442 0.029494 -0.413867 -0.423096 -0.453380 -0.247478 0.325078 -0.173385 0.203541 -0.282916 -0.518792 0.414941 -0.366580 -0.171651 -0.745136 0.215400 0.202526 0.223242 0.246833 0.207789 0.209316 0.232430 0.242452 0.294817 0.327071 0.356924 0.289231 0.232385 0.226432 0.222076 0.225464 0.00000 -14.21426 -14.09421 -14.07188 -10.01466 -10.00181 -9.98753 -9.97381 -9.96298 -9.95806 -9.94829 -9.92500 -9.92000 -9.91066 -9.90863 -9.90564 -9.89713 -1.12345 -1.11115 -0.97776 -0.96455 -0.95585 -0.85850 -0.81824 -0.77699 -0.75164 -0.73783 -0.71489 -0.67573 -0.67386 -0.64652 -0.62308 -0.59979 -0.56803 -0.56144 -0.53494 -0.52416 -0.51089 -0.49986 -0.49839 -0.48627 -0.48296 -0.47668 -0.47183 -0.44904 -0.43347 -0.42978 -0.42752 -0.42217 -0.41293 -0.40791 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0.19059 0.50507 0.20204 0.51518 0.26782 0.50679 0.26661 0.50735 0.27140 0.51024 0.26751 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.186336 -0.265759 -0.211323 -0.205569 -0.421664 0.023376 0.025526 0.016098 -0.399016 -0.424084 -0.451100 -0.210844 0.308000 -0.160612 0.264273 -0.295338 -0.497866 0.446421 -0.368686 -0.162668 -0.733307 0.215984 0.203824 0.216569 0.246031 0.209066 0.209601 0.223032 0.224472 0.299502 0.336049 0.346352 0.292890 0.217006 0.226597 0.221250 0.222252 0.00000 -3.48729793e+00 -8.15205926e-02 6.36139933e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.8638 -0.2072 1.6169 9.0125 -143.1448 -136.3451 -123.5747 -0.2262 -0.4509 4.0752 -8.7900 -1.9902 10.7802 -0.2262 -0.4509 4.0752 -252.1274 -67.0788 0.3529 -73.0105 56.8981 31.6976 16.3935 -0.8393 15.9906 9.1157 -9779.9505 -3125.9356 -489.0235 -40.7517 -55.8296 -336.5957 15.2823 -64.3508 -65.2282 -2164.2365 -1580.4124 -556.5820 2.1045 7.0193 -134.6564 0 -1023.4016166 2.845E-9 1.842E-5 -6.5351238,-1.4796688,8.0147926,-0.1681419,-0.3352401,3.0298438 C01 [X(C13H16N4O4)] -3.4872979 -0.0815206 0.6361399 @ -0.000050005 -0.000020005 0.000020356 -0.000069847 0.000041645 0.000010616 -0.000004792 0.000023035 -0.000005126 -0.000033118 -0.000011316 0.000009914 0.000017137 0.000004286 0.000006469 -0.000020570 -0.000007274 -0.000007137 0.000124917 -0.000019421 -0.000015870 0.000064026 -0.000015102 -0.000005025 0.000008176 -0.000006279 -0.000003924 -0.000006224 -0.000006944 0.000004274 -0.000005830 0.000000366 -0.000000757 0.000013826 -0.000005699 0.000013775 -0.000004104 -0.000005858 0.000003597 0.000004615 -0.000004234 -0.000001025 -0.000010594 0.000021976 -0.000000464 0.000005614 0.000004323 0.000001191 0.000000307 -0.000022828 0.000009596 -0.000023341 0.000031817 -0.000002189 -0.000004245 -0.000005281 -0.000002158 -0.000001250 0.000009526 -0.000003032 0.000001517 -0.000006240 -0.000005283 -0.000003177 -0.000003707 0.000000721 -0.000001853 -0.000001049 0.000002989 -0.000003491 -0.000000720 -0.000001920 0.000000275 -0.000001670 -0.000003685 0.000001758 0.000000499 0.000001824 0.000001260 0.000001296 -0.000001238 -0.000008725 -0.000001356 -0.000001789 -0.000001163 -0.000000998 -0.000005766 -0.000001013 -0.000001593 -0.000002410 0.000000570 0.000007774 0.000001045 -0.000003571 0.000000863 0.000001230 0.000002719 0.000001268 0.000000441 0.000002093 -0.000003112 -0.000003427 0.000002397 0.000002594 -0.000004351 0.000002293 0.000000565 -0.000005171 0.000003414 -0.000001146 -0.000006290 276.16349999999983 AuxInfo=1/0/N:21,20,14,11,9,10,19,16,12,17,18,13,15,6,5,8,7,3,4,1,2/E:(18,19)(20,21)/CRV:2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1,20.1,21.1/rA:37O1O1O1O1NN2NNCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s6s10;s5;s11;s7s13;s13;s15;s8s17;s16s18;s14;s20;s9;s9;s10;s10;s11;s11;s12;s14;s16;s17;s5;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000289899 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H16N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.16349999999983 0 1 AuxInfo=1/0/N:21,20,14,11,9,10,19,16,12,17,18,13,15,6,5,8,7,3,4,1,2/E:(18,19)(20,21)/CRV:2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1,20.1,21.1/rA:37O1O1O1O1NN2NNCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s6s10;s5;s11;s7s13;s13;s15;s8s17;s16s18;s14;s20;s9;s9;s10;s10;s11;s11;s12;s14;s16;s17;s5;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7136.inp" -scrdir="/scratch/" chk=000289899-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 000289899 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000052 0.087558 0.028044 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.443373e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1566.0195168822 242 568 242 77 77 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.16349999999983 AuxInfo=1/0/N:21,20,14,11,9,10,19,16,12,17,18,13,15,6,5,8,7,3,4,1,2/E:(18,19)(20,21)/CRV:2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1,20.1,21.1/rA:37O1O1O1O1NN2NNCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s6s10;s5;s11;s7s13;s13;s15;s8s17;s16s18;s14;s20;s9;s9;s10;s10;s11;s11;s12;s14;s16;s17;s5;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276975 0.000000 6.275557 7.175146 0.000000 4.799825 6.316999 2.285830 0.000000 4.237698 2.608720 6.384900 6.410886 0.000000 5.634556 3.916133 6.962801 7.377613 1.397575 0.000000 1.286557 1.315725 6.064176 5.033697 2.953419 4.350881 0.000000 5.024860 6.105940 1.294609 1.292423 5.689309 6.487340 4.923281 0.000000 8.631560 6.544871 10.244877 10.804742 4.690299 3.572412 7.385038 9.885102 0.000000 7.847977 5.832837 9.196432 9.800400 3.711771 2.451828 6.569095 8.852136 1.556045 0.000000 8.596985 6.691586 9.830542 10.453667 4.814879 3.801312 7.387328 9.523722 1.555155 2.597922 0.000000 6.354303 4.331432 8.273465 8.611852 2.301917 1.312778 5.080301 7.768428 2.541356 1.504054 3.172737 0.000000 3.702139 2.860472 5.040503 5.060249 1.375712 2.398025 2.546190 4.313658 5.867560 4.849040 5.799543 3.563927 0.000000 9.319370 7.594135 9.550883 10.489116 5.406991 4.254374 8.098667 9.444160 2.561168 3.170465 1.516249 3.955303 6.155425 0.000000 2.376065 2.388348 4.792092 4.180984 2.467259 3.739500 1.462642 3.770322 7.100937 6.156483 7.001291 4.769161 1.445946 7.457585 0.000000 4.839032 4.290550 4.165042 4.808879 2.441532 2.797968 3.826907 3.775773 6.172653 5.085971 5.980609 4.109513 1.435351 5.975135 2.463345 0.000000 2.732827 3.642248 3.633440 2.769373 3.752151 4.887072 2.446848 2.477752 8.314859 7.338419 8.105253 6.028928 2.489405 8.390185 1.412085 2.840050 0.000000 4.131588 4.808410 2.369263 2.375982 4.215893 5.050449 3.735332 1.473470 8.482248 7.448175 8.189168 6.317050 2.840213 8.218358 2.423098 2.433743 1.398803 0.000000 5.015947 5.080455 2.774178 3.662832 3.714432 4.189242 4.288156 2.502327 7.517387 6.446270 7.222912 5.500715 2.463420 7.088084 2.826656 1.391283 2.461418 1.424179 0.000000 8.966092 7.498282 8.480461 9.570112 5.211303 4.163716 7.785648 8.481935 3.637342 3.811955 2.553781 4.290213 5.669896 1.359097 6.954929 5.242099 7.705988 7.363837 6.189191 0.000000 10.014789 8.722457 8.574290 9.966450 6.340011 5.289585 8.865733 8.800124 4.933514 4.982860 3.970761 5.565230 6.587352 2.550716 7.870940 5.866749 8.430370 7.855393 6.586859 1.512364 0.000000 9.695959 7.599818 11.057708 11.743810 5.686338 4.482571 8.440597 10.775748 1.107377 2.175657 2.186965 3.470581 6.836142 2.764459 8.115332 7.028531 9.303827 9.395707 8.353019 3.988834 5.074059 0.000000 8.475266 6.290896 10.774212 11.120395 4.834155 3.945616 7.277595 10.295000 1.108963 2.193505 2.191015 2.747188 6.119346 3.501051 7.215811 6.655822 8.515204 8.855090 8.025423 4.573742 5.944165 1.776509 0.000000 8.314288 6.252177 9.832455 10.406974 4.300581 3.139605 7.055013 9.477478 2.181139 1.109810 3.533838 2.134134 5.464635 4.092618 6.724296 5.746576 7.927104 8.074104 7.096428 4.806734 5.863246 2.424891 2.556582 0.000000 8.170989 6.332706 8.713195 9.559805 3.934679 2.542967 6.885214 8.516044 2.196401 1.104029 2.798793 2.139175 4.838789 2.803136 6.243434 4.755536 7.283216 7.184047 6.037252 3.194036 4.151097 2.569749 3.107479 1.789410 0.000000 9.258982 7.332962 10.759537 11.309340 5.706994 4.806455 8.097151 10.424087 2.171027 3.528723 1.109411 4.090053 6.715050 2.156525 7.830086 6.974352 8.950855 9.099450 8.194049 3.266427 4.584291 2.544219 2.430412 4.337553 3.838938 0.000000 7.607787 5.782546 9.061987 9.542353 4.032707 3.241544 6.429133 8.673302 2.192783 2.815726 1.107463 2.825972 4.962649 2.158792 6.074672 5.255242 7.174107 7.333854 6.475894 2.676255 4.187552 3.101930 2.570657 3.856313 3.070337 1.778957 0.000000 6.072353 3.877327 8.865631 8.939210 2.538627 2.121531 4.857192 8.223467 2.872073 2.239498 3.604995 1.109938 3.912557 4.682055 4.875555 4.762245 6.237844 6.750775 6.128522 5.149699 6.513223 3.833275 2.623472 2.594602 3.123605 4.312974 3.189225 0.000000 10.360386 8.581701 10.433373 11.475495 6.359382 5.124440 9.123921 10.394455 2.911670 3.641828 2.230938 4.707645 7.138900 1.102583 8.476890 6.901031 9.408596 9.188731 8.001446 2.123593 2.777075 2.670995 3.870799 4.361898 3.227835 2.570131 3.124085 5.423040 0.000000 5.804521 4.945707 4.841656 5.787701 2.643374 2.409822 4.702737 4.670274 5.496109 4.380360 5.324251 3.672781 2.164724 5.150409 3.442392 1.091406 3.931162 3.436222 2.170971 4.410364 4.963953 6.256232 6.118222 5.060297 3.880310 6.370859 4.748414 4.523683 6.004714 0.000000 2.374316 3.949332 3.986633 2.451936 4.637784 5.862450 2.638504 2.702934 9.240892 8.302565 9.029083 6.938805 3.477324 9.383724 2.174555 3.932984 1.092936 2.173659 3.455391 8.715702 9.459183 10.255550 9.363838 8.867063 8.310410 9.825772 8.059628 7.033534 10.419637 5.024082 0.000000 3.786671 1.785944 7.059005 6.776969 1.041548 2.163134 2.533227 6.223684 4.911898 4.087818 5.132787 2.584615 2.057538 5.961959 2.613184 3.358932 4.018089 4.769865 4.518862 5.923730 7.160004 5.946550 4.817007 4.574566 4.547137 5.899821 4.316335 2.348684 6.910492 3.675254 4.725010 0.000000 6.073489 6.160124 2.425767 3.980513 4.610171 4.847571 5.380031 2.696859 7.981200 6.908718 7.627856 6.149809 3.462315 7.277766 3.919227 2.171855 3.437286 2.174711 1.093085 6.255775 6.398200 8.729384 8.603373 7.559900 6.342141 8.616272 6.971106 6.895348 8.116479 2.531501 4.340255 5.490533 0.000000 7.982561 6.636943 7.628421 8.591464 4.446417 3.605116 6.839279 7.548761 3.888107 3.888755 2.770777 3.961225 4.786439 2.118162 5.997112 4.406184 6.716442 6.419392 5.329060 1.101717 2.231428 4.496660 4.688651 4.960977 3.385133 3.542220 2.429227 4.776972 3.094912 3.711950 7.700840 5.165836 5.487581 0.000000 10.302425 9.159985 8.615641 10.020448 6.910716 6.004216 9.221088 8.887088 5.759224 5.913854 4.599518 6.359686 7.035689 3.271687 8.214017 6.287608 8.665674 8.050324 6.857701 2.172727 1.107513 5.957794 6.701165 6.852943 5.148588 5.065847 4.689158 7.254198 3.544585 5.496348 9.647659 7.712475 6.619750 2.603531 0.000000 9.783153 8.617722 7.824110 9.365302 6.147430 5.120899 8.647028 8.148780 5.370809 5.094609 4.612554 5.587917 6.237304 3.283221 7.530842 5.330188 7.980400 7.273727 5.938470 2.174790 1.107696 5.550234 6.411254 5.908558 4.132969 5.383356 4.731373 6.619018 3.556757 4.382008 9.031015 7.061262 5.626208 2.599625 1.776318 0.000000 10.959055 9.550710 9.565602 11.004831 7.128325 5.965759 9.777238 9.820578 5.046003 5.228313 4.218697 6.063202 7.487068 2.702923 8.817645 6.793663 9.430728 8.863145 7.560626 2.175406 1.104419 4.943063 6.089996 5.987657 4.389406 4.715168 4.690925 7.000823 2.466468 5.831515 10.473981 7.920152 7.349409 3.138359 1.789548 1.790822 0.000000 C13H16N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.16349999999983 AuxInfo=1/0/N:21,20,14,11,9,10,19,16,12,17,18,13,15,6,5,8,7,3,4,1,2/E:(18,19)(20,21)/CRV:2.3,3.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1,20.1,21.1/rA:37O1O1O1O1NN2NNCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s6s10;s5;s11;s7s13;s13;s15;s8s17;s16s18;s14;s20;s9;s9;s10;s10;s11;s11;s12;s14;s16;s17;s5;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4097339 0.1382545 0.1092868 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= 12561 NPrTT= 64750 LenC2= 10349 LenP2D= 32356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.30D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 231 232 233 233 233 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1022.77424029302 -1022.91656094478 -0.142320651755 -1017.38754700489 5.529013939892 -1022.97980970496 -5.592262700074 -1023.26191691709 -0.282107212129 -1022.75703045866 0.504886458426 -1023.31441741141 -0.557386952747 -1023.23720852846 0.077208882948 -1023.39759384216 -0.160385313700 -1023.39804586076 -0.000452018599 -1023.40119204735 -0.003146186586 -1023.40150332843 -0.000311281081 -1023.40153742104 -0.000034092616 -1023.40154491146 -0.000007490416 -1023.40155001195 -0.000005100494 -1023.40159317507 -0.000043163113 -1023.40159229055 0.000000884523 -1023.40159332844 -0.000001037889 -1023.40159343083 -0.000000102390 -1023.40159359578 -0.000000164950 -1023.40159361281 -0.000000017034 -1023.40159361583 -0.000000003024 -1023.40159361636 -0.000000000532 -1023.40159361645 -0.000000000090 -1023.40159361645 0.000000000001 -1023.40159362 25 1.018769940433e+03 -5.520792661954e+03 1.912601611022e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 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= 29403 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468295. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 1.41D+03 2.61D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.15D+03 8.16D+00. 111 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 3.75D+00 1.42D-01. 111 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 2.29D-03 4.70D-03. 78 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 4.68D-07 6.15D-05. 20 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 5.03D-11 9.18D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 1.78D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 544 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.661 -46.308 240.795 33.881 17.185 108.185 738.614 -113.330 565.005 118.274 71.776 192.729 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2888.900S 2018-04-13T01:40:55.000+02:00 -18.81686 -18.81614 -18.80221 -18.80193 -14.22845 -14.21426 -14.09421 -14.07187 -10.01466 -10.00181 -9.98753 -9.97381 -9.96298 -9.95806 -9.94828 -9.92500 -9.92001 -9.91066 -9.90862 -9.90563 -9.89713 -1.12345 -1.11115 -0.97776 -0.96454 -0.95584 -0.85850 -0.81824 -0.77699 -0.75164 -0.73783 -0.71488 -0.67573 -0.67386 -0.64652 -0.62308 -0.59979 -0.56803 -0.56144 -0.53494 -0.52416 -0.51089 -0.49986 -0.49839 -0.48627 -0.48296 -0.47668 -0.47183 -0.44904 -0.43346 -0.42978 -0.42751 -0.42217 -0.41293 -0.40791 -0.39980 -0.38850 -0.36969 -0.36602 -0.36341 -0.35874 -0.34211 -0.33306 -0.32063 -0.30934 -0.29959 -0.29436 -0.28677 -0.28592 -0.28091 -0.26882 -0.26758 -0.25980 -0.25071 -0.24102 -0.22597 -0.21906 -0.15468 -0.14068 -0.08590 -0.06506 -0.04222 -0.02369 0.02912 0.05151 0.05901 0.06936 0.07153 0.08107 0.08559 0.09957 0.09995 0.11239 0.11541 0.11722 0.12258 0.12929 0.13349 0.13485 0.13753 0.14624 0.15276 0.15586 0.15776 0.16001 0.16720 0.17227 0.18112 0.19012 0.19230 0.19760 0.20270 0.22216 0.23055 0.23531 0.24783 0.25024 0.25421 0.25740 0.26311 0.27491 0.27998 0.28371 0.28690 0.29498 0.29939 0.30392 0.31020 0.31414 0.32135 0.33467 0.34019 0.34771 0.35059 0.35585 0.35833 0.36239 0.36610 0.36855 0.37117 0.37643 0.39469 0.40297 0.41245 0.41441 0.42744 0.43773 0.44563 0.45410 0.46001 0.46820 0.48015 0.48756 0.49292 0.50149 0.52117 0.53611 0.54568 0.54826 0.55494 0.56642 0.57402 0.58255 0.59146 0.59309 0.60865 0.61603 0.62441 0.64907 0.65571 0.66214 0.67047 0.67538 0.68311 0.70252 0.72059 0.73765 0.77371 0.79763 0.81268 0.82211 0.83553 0.85176 0.86386 0.88348 0.89150 0.91575 0.92876 0.93972 0.94818 0.96527 0.97474 0.98567 1.02839 1.04218 1.05382 1.05636 1.06203 1.07343 1.08432 1.09154 1.11615 1.13828 1.14239 1.17618 1.20450 1.22653 1.26880 1.28430 1.30461 1.33083 1.33845 1.34916 1.37665 1.42069 1.43589 1.49258 1.55001 1.58111 1.72169 1.76644 22.20831 22.38795 22.43458 22.52194 22.54327 22.54814 22.60317 22.60863 22.63407 22.64531 22.66736 22.71060 22.72725 31.32116 31.34964 31.43615 31.49635 41.43999 41.44677 41.53349 41.56197 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.186348 -0.265766 -0.211334 -0.205570 -0.421607 0.023365 0.025572 0.016114 -0.398977 -0.424122 -0.451140 -0.210831 0.308034 -0.160548 0.264307 -0.295372 -0.497929 0.446360 -0.368615 -0.162659 -0.733332 0.215980 0.203823 0.216579 0.246028 0.209060 0.209612 0.223010 0.224447 0.299499 0.336058 0.346326 0.292864 0.216989 0.226608 0.221252 0.222260 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N N N N C C C C C C C C C C C C C -0.186348 -0.265766 -0.211334 -0.205570 -0.075280 0.023365 0.025572 0.016114 0.020826 0.038485 -0.032468 0.012179 0.308034 0.063899 0.264307 0.004128 -0.161871 0.446360 -0.075750 0.054331 -0.063212 0.00000 3.47650064e+00 -2.68592411e-01 6.44556464e-01 3.33661489e+02 -4.63078681e+01 2.40795090e+02 3.38808383e+01 1.71854659e+01 1.08184942e+02 -7.0976 -5.7088 -0.0005 0.0002 0.0005 1.8605 7.3273 14.0701 36.3404 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.9199 13.9350 36.2977 44.3198 55.5472 68.0660 73.8365 75.3947 132.9151 143.7968 161.6751 164.1806 183.4597 193.6215 230.7580 241.1248 258.2995 294.6074 306.3141 322.3433 336.9808 371.5304 400.1702 429.1226 442.7796 467.7820 487.1753 507.3704 515.6543 516.5435 615.3803 652.2451 653.0372 675.1080 706.5710 726.5861 749.3892 754.4493 799.4785 813.5633 823.8638 854.7850 863.6253 864.9857 889.3673 926.7900 939.8911 964.1509 975.7879 995.5817 1011.8625 1026.8221 1044.2436 1045.9986 1057.2711 1067.7318 1101.2396 1104.3132 1127.1096 1137.7913 1167.3749 1178.5438 1201.7050 1214.1900 1229.6925 1250.7528 1280.5156 1294.1744 1296.4476 1309.2742 1325.7045 1334.4035 1340.7896 1346.6248 1363.6989 1394.4104 1399.0058 1447.6438 1448.5742 1458.4407 1461.1847 1464.9961 1472.4126 1476.0788 1518.2776 1577.0509 1599.5237 1625.2226 1689.9757 2965.5493 2965.7825 2970.8404 2977.5986 2985.3950 3023.6581 3040.0976 3040.3066 3065.6364 3069.8905 3070.3930 3090.2331 3179.8362 3189.0265 3199.7756 3222.9289 4.8223 4.5031 4.2289 3.6653 9.2693 4.7558 9.1501 2.7654 2.5515 6.2119 6.1032 6.6714 2.0905 1.3938 3.6261 5.2310 3.3559 4.1988 3.0972 5.6791 4.2177 11.7459 3.6114 2.8817 4.1610 2.9206 4.1310 3.2871 5.7270 3.5672 6.0943 6.5402 6.9465 10.7574 7.6296 5.0487 1.4914 10.2884 1.5516 2.8266 1.3999 1.9985 2.1443 1.4177 6.1459 1.7133 1.4838 1.4070 1.0799 2.1650 1.3164 2.9423 1.5443 2.0633 2.0141 3.2094 3.8598 2.4877 1.5537 1.3689 7.8240 1.5144 1.5301 4.0711 1.9123 1.2231 1.2711 1.2831 1.7791 1.3817 1.8192 1.4924 1.4231 3.5353 6.3338 1.2381 3.2014 2.8861 1.3489 1.0949 1.0480 1.0916 1.0613 2.8185 3.8848 5.4083 6.2314 7.1973 6.1411 1.0545 1.0422 1.0656 1.0810 1.0666 1.0999 1.0986 1.0987 1.0936 1.0956 1.0931 1.0940 1.0893 1.0919 1.0964 1.0793 0.0001 0.0005 0.0033 0.0042 0.0169 0.0130 0.0294 0.0093 0.0266 0.0757 0.0940 0.1060 0.0415 0.0308 0.1138 0.1792 0.1319 0.2147 0.1712 0.3477 0.2822 0.9553 0.3407 0.3126 0.4806 0.3765 0.5777 0.4986 0.8972 0.5608 1.3598 1.6393 1.7454 2.8887 2.2442 1.5704 0.4935 3.4503 0.5843 1.1023 0.5598 0.8603 0.9423 0.6249 2.8642 0.8671 0.7723 0.7706 0.6058 1.2643 0.7941 1.8278 0.9922 1.3301 1.3265 2.1558 2.7579 1.7874 1.1629 1.0441 6.2820 1.2393 1.3018 3.5362 1.7038 1.1273 1.2280 1.2662 1.7619 1.3955 1.8838 1.5657 1.5073 3.7772 6.9399 1.4184 3.6917 3.5636 1.6677 1.3722 1.3183 1.3803 1.3557 3.6181 5.2761 7.9251 9.3933 11.2006 10.3337 5.4642 5.4010 5.5412 5.6467 5.6008 5.9245 5.9823 5.9836 6.0555 6.0835 6.0715 6.1555 6.4896 6.5428 6.6138 6.6055 0.1388 0.2111 1.0623 0.2030 0.1112 0.3882 0.0315 0.7942 1.1587 3.3611 6.6569 2.2468 1.9230 1.1849 15.7857 1.3026 0.3479 1.6664 4.7329 3.9128 3.3118 0.5773 3.2519 5.1114 1.3965 1.4994 7.4079 8.9306 1.7516 12.3744 3.8318 8.6454 10.7443 11.4671 7.4290 1.5954 4.9991 8.7320 5.9216 19.7687 85.0429 0.3205 9.8166 22.1808 4.3959 13.0278 20.3063 24.0055 68.2564 1.0755 0.0491 43.6802 0.2549 2.9118 45.2767 50.2385 53.4138 0.3544 3.0879 49.2768 370.9034 15.6380 70.3676 290.7715 162.3059 10.0767 1.2823 1.1352 82.8617 7.1050 48.4656 56.5862 25.3274 137.9037 48.9887 12.3526 24.0952 4.2997 14.3099 15.9109 13.0814 15.1743 8.8872 46.5497 109.0930 86.9096 37.3713 408.1138 1.6538 21.8777 29.1455 37.7971 14.6837 71.2202 18.6933 39.8987 35.6565 16.3588 9.0437 28.1112 79.5199 3.0874 20.0170 0.0703 69.2987 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 -0.04 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