Gaussian 09 GINC-KIMIK2073 CBGUSER 000271725 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 175.05756099999996 0 1 AuxInfo=1/0/N:12,7,8,9,10,11,5,6,4,2,3,1/E:(2,3,4,5)(7,8)(10,11)/rA:29POOOCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s5;s5;s6;s6;s4;s11;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31933.inp" -scrdir="/scratch/" chk=000271725.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 000271725 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 31 16 16 16 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 30.9737634 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 4 5 6 11 6 7 8 9 10 13 14 15 16 17 18 19 20 21 22 23 24 12 25 26 27 28 29 1.6818 1.6789 1.7144 1.465 1.4665 1.4407 1.5872 1.5273 1.5271 1.5271 1.5267 1.0992 1.0974 1.0932 1.0982 1.0927 1.1013 1.0932 1.0974 1.0994 1.0926 1.0985 1.1015 1.5223 1.1112 1.1047 1.0957 1.096 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 2 2 2 6 6 7 3 3 3 5 5 9 5 5 5 13 13 14 5 5 5 16 16 17 6 6 6 19 19 20 6 6 6 22 22 23 4 4 4 12 12 25 11 11 11 27 27 28 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 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 3 4 4 5 6 11 6 7 8 7 8 8 5 9 10 9 10 10 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 94.6988 99.3725 97.7211 111.5421 111.5312 115.9589 107.5675 102.9632 106.1144 114.2083 114.0814 110.891 107.5601 102.8619 106.0563 114.2499 114.1479 110.9201 110.1003 111.598 112.0917 105.9751 108.0683 108.7627 110.2056 112.2204 111.6651 108.15 105.8584 108.4799 112.0807 111.6256 110.0918 108.7709 108.0547 105.9717 112.2694 110.1977 111.7145 108.1734 108.5144 105.6978 111.9671 100.9701 111.168 111.1534 112.4207 108.5527 111.2548 113.0588 110.7662 107.1353 107.3503 106.9904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 2 4 2 3 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 8 8 8 2 2 2 6 6 6 8 8 8 2 2 2 6 6 6 7 7 7 3 3 3 5 5 5 10 10 10 3 3 3 5 5 5 9 9 9 4 4 4 25 25 25 26 26 26 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 2 2 3 3 4 4 5 5 5 6 6 6 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 5 5 6 6 11 11 6 7 8 5 9 10 12 25 26 3 9 10 3 9 10 3 9 10 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 27 28 29 27 28 29 27 28 29 24.8186 -73.8197 -24.9256 75.2137 -122.2394 141.6664 -17.2301 -138.1769 105.2471 17.5526 138.4922 -104.9667 75.4059 -166.2642 -51.2647 -0.1791 -113.6716 117.1947 113.4193 -0.0731 -129.2068 -117.591 128.9166 -0.2171 -56.6612 60.7309 -176.9906 -172.9616 -55.5695 66.709 56.4624 173.8544 -63.8671 54.3336 174.9248 -63.0222 172.5787 -66.8301 55.2229 -56.7788 63.8123 -174.1347 176.9555 -60.7431 56.6563 -66.7953 55.506 172.9055 63.9385 -173.7602 -56.3607 -174.7898 -54.1415 63.0404 66.9749 -172.3768 -55.1949 -63.8121 56.8362 174.0181 156.1944 -83.1973 36.8732 44.1024 164.7107 -75.2188 -77.8161 42.7922 162.8626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 174 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 29 29 29 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= 6105 NPrTT= 29705 LenC2= 5836 LenP2D= 19391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.54D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00251 0.00299 0.00388 0.00399 0.00416 0.00421 0.00760 0.02361 0.03470 0.04009 0.05387 0.05457 0.05508 0.05512 0.05542 0.05627 0.05712 0.05744 0.05759 0.05800 0.05868 0.05920 0.06107 0.07113 0.07511 0.10265 0.11472 0.11719 0.12519 0.13516 0.13876 0.15006 0.15633 0.15742 0.15907 0.15994 0.15998 0.16011 0.16017 0.16032 0.16064 0.16128 0.16146 0.16271 0.16327 0.16689 0.16821 0.19139 0.20120 0.21644 0.22300 0.24886 0.28074 0.28515 0.29375 0.29859 0.30103 0.30787 0.31160 0.32415 0.32712 0.33401 0.33616 0.33746 0.33767 0.33817 0.33873 0.33921 0.33981 0.34039 0.34234 0.34239 0.34437 0.34472 0.34539 0.34564 0.34709 0.35298 0.37158 0.40432 RFO step: Lambda=-2.77906918D-09. 1 2 0.00036140 0.00000015 0.00000010 0.00000002 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 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 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 3.35242 3.36042 3.35782 2.85403 2.86213 2.80484 2.98599 2.91551 2.90008 2.89960 2.91498 2.08497 2.08696 2.08778 2.08496 2.08993 2.08034 2.09015 2.08103 2.08477 2.08878 2.08545 2.08313 2.89171 2.09013 2.09951 2.09111 2.08543 2.08541 1.59893 1.64973 1.83698 1.95268 1.94233 2.06451 1.82854 1.87149 1.84106 1.97361 1.99278 1.94309 1.80823 1.84106 1.88946 1.99260 1.97676 1.94236 1.89626 1.94481 1.94545 1.89171 1.89017 1.89397 1.91331 1.92878 1.93904 1.89044 1.88766 1.90349 1.92892 1.94508 1.91095 1.90223 1.88810 1.88722 1.93556 1.89530 1.94792 1.88933 1.90903 1.88503 1.89341 1.87363 1.92896 1.94080 1.93718 1.88907 1.92652 1.93548 1.92315 1.89752 1.89133 1.88876 -0.17698 -2.01722 -0.28950 1.37086 -2.64077 2.02078 0.56106 -1.54049 2.67001 0.63775 2.73692 -1.46554 2.28011 -1.90415 0.15255 -0.73087 -2.72376 1.31217 1.30141 -0.69148 -2.93874 -2.73621 1.55409 -0.69318 -0.89375 1.18923 -2.97522 -2.90045 -0.81747 1.30127 1.11178 -3.08843 -0.96969 1.14559 -3.05519 -0.93977 -3.13961 -1.05721 1.05822 -0.87872 1.20369 -2.96407 -3.04017 -0.92218 1.16490 -1.06675 1.05124 3.13831 1.19776 -2.96743 -0.88036 -2.99144 -0.91754 1.15847 1.29696 -2.91232 -0.83631 -0.97584 1.09806 -3.10912 3.06894 -1.11023 0.98062 1.01232 3.11635 -1.07599 -1.09172 1.01230 3.10315 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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2.90008 2.89960 2.91496 2.08497 2.08696 2.08778 2.08496 2.08993 2.08034 2.09015 2.08103 2.08477 2.08878 2.08545 2.08313 2.89172 2.09014 2.09951 2.09110 2.08543 2.08541 1.59894 1.64957 1.83713 1.95267 1.94233 2.06443 1.82853 1.87149 1.84102 1.97362 1.99279 1.94310 1.80819 1.84104 1.88944 1.99262 1.97679 1.94237 1.89627 1.94482 1.94545 1.89170 1.89016 1.89396 1.91329 1.92877 1.93906 1.89045 1.88765 1.90350 1.92893 1.94510 1.91095 1.90222 1.88809 1.88721 1.93557 1.89529 1.94792 1.88933 1.90903 1.88504 1.89337 1.87366 1.92897 1.94079 1.93719 1.88906 1.92654 1.93550 1.92312 1.89752 1.89132 1.88876 -0.17700 -2.01740 -0.28951 1.37069 -2.64149 2.02009 0.56113 -1.54044 2.67006 0.63780 2.73697 -1.46549 2.28013 -1.90415 0.15257 -0.73092 -2.72378 1.31208 1.30135 -0.69150 -2.93883 -2.73622 1.55411 -0.69322 -0.89379 1.18919 -2.97526 -2.90048 -0.81750 1.30123 1.11171 -3.08850 -0.96976 1.14532 -3.05546 -0.94002 -3.13991 -1.05751 1.05793 -0.87897 1.20343 -2.96431 -3.04020 -0.92220 1.16487 -1.06683 1.05117 3.13824 1.19775 -2.96743 -0.88036 -2.99140 -0.91751 1.15851 1.29705 -2.91225 -0.83623 -0.97583 1.09806 -3.10911 3.06870 -1.11043 0.98040 1.01207 3.11613 -1.07623 -1.09195 1.01210 3.10293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001669 0.000361 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.283510e-09 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 1 1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 4 5 6 11 6 7 8 9 10 13 14 15 16 17 18 19 20 21 22 23 24 12 25 26 27 28 29 1.774 1.7783 1.7769 1.5103 1.5146 1.4843 1.5801 1.5428 1.5347 1.5344 1.5425 1.1033 1.1044 1.1048 1.1033 1.1059 1.1009 1.1061 1.1012 1.1032 1.1053 1.1036 1.1023 1.5302 1.106 1.111 1.1066 1.1036 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 2 2 2 6 6 7 3 3 3 5 5 9 5 5 5 13 13 14 5 5 5 16 16 17 6 6 6 19 19 20 6 6 6 22 22 23 4 4 4 12 12 25 11 11 11 27 27 28 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 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 3 4 4 5 6 11 6 7 8 7 8 8 5 9 10 9 10 10 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 91.6121 94.5226 105.251 111.8805 111.287 118.2875 104.7677 107.2283 105.4847 113.0794 114.1778 111.3306 103.6038 105.4848 108.2582 114.1676 113.2601 111.2888 108.6475 111.4296 111.4661 108.3867 108.2987 108.5166 109.6244 110.5109 111.099 108.3144 108.1547 109.0621 110.5188 111.4447 109.4893 108.9899 108.1801 108.1297 110.8996 108.5926 111.6074 108.2509 109.3796 108.0043 108.4842 107.3509 110.5212 111.1996 110.992 108.236 110.3815 110.895 110.1885 108.7199 108.3652 108.2181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 2 4 2 3 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 8 8 8 2 2 2 6 6 6 8 8 8 2 2 2 6 6 6 7 7 7 3 3 3 5 5 5 10 10 10 3 3 3 5 5 5 9 9 9 4 4 4 25 25 25 26 26 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 2 2 3 3 4 4 5 5 5 6 6 6 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 5 5 6 6 11 11 6 7 8 5 9 10 12 25 26 3 9 10 3 9 10 3 9 10 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 27 28 29 27 28 29 27 28 -10.1401 -115.5784 -16.5869 78.5443 -151.3051 115.782 32.1465 -88.2635 152.98 36.5404 156.8142 -83.9691 130.6409 -109.1 8.7405 -41.8756 -156.0598 75.1816 74.5652 -39.619 -168.3776 -156.7733 89.0425 -39.7161 -51.2083 68.1376 -170.4676 -166.1836 -46.8377 74.5571 63.7003 -176.9539 -55.5591 65.6373 -175.0497 -53.8447 -179.8867 -60.5737 60.6314 -50.3467 68.9663 -169.8287 -174.1888 -52.8369 66.7436 -61.1203 60.2316 179.8121 68.6266 -170.0215 -50.441 -171.397 -52.5712 66.3754 74.3105 -166.8638 -47.9172 -55.9118 62.914 -178.1394 175.837 -63.6113 56.1853 58.0019 178.5535 -61.6499 -62.5508 58.0008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 175.05756099999996 AuxInfo=1/0/N:12,7,8,9,10,11,5,6,4,2,3,1/E:(2,3,4,5)(7,8)(10,11)/rA:29POOOCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s5;s5;s6;s6;s4;s11;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.681817 0.000000 1.678880 2.471791 0.000000 1.714405 2.589750 2.555626 0.000000 2.604605 1.464964 2.464610 3.110956 0.000000 2.603193 2.463485 1.466537 3.090984 1.587154 0.000000 3.743507 2.341504 3.535177 4.567543 1.527314 2.615294 0.000000 3.476823 2.391628 3.569480 3.229983 1.527065 2.613212 2.515547 0.000000 3.742602 3.536667 2.340917 4.543333 2.615745 1.527119 2.840652 3.791099 0.000000 3.471262 3.565489 2.391645 3.191344 2.613870 1.526676 3.793239 2.834806 2.515506 0.000000 2.679041 3.685603 3.799304 1.440733 4.458646 4.517985 5.856322 4.432979 5.937321 4.534485 0.000000 3.300518 3.822072 4.762477 2.456387 4.835587 5.343538 6.046594 4.665325 6.768922 5.563682 1.522269 0.000000 4.168998 2.544263 4.344286 4.934190 2.166767 3.558049 1.099215 2.733913 3.932753 4.659321 6.080158 5.993678 0.000000 3.758507 2.600383 3.461937 4.929862 2.184249 2.851935 1.097421 3.478637 2.688684 4.256121 6.185370 6.419483 1.754024 0.000000 4.633659 3.330485 4.139658 5.290143 2.187167 2.943868 1.093211 2.820231 2.853810 3.861422 6.642120 6.919281 1.774481 1.780792 0.000000 3.930807 2.588698 4.370328 3.739423 2.167115 3.556168 2.737555 1.098188 4.660383 3.925295 4.734489 4.606816 2.495326 3.726852 3.141594 0.000000 4.406887 3.368729 4.172601 4.104611 2.188168 2.943942 2.821388 1.092732 3.859418 2.852537 5.336070 5.662564 3.137340 3.849666 2.688236 1.774179 0.000000 3.290772 2.682947 3.522991 2.519195 2.187817 2.849255 3.482967 1.101303 4.253103 2.675860 3.611455 3.968370 3.729133 4.335993 3.851420 1.754956 1.780404 0.000000 4.633386 4.141538 3.330348 5.271654 2.944991 2.186871 2.856288 3.857923 1.093228 2.820774 6.703258 7.473240 3.930319 2.894289 2.448798 4.704003 3.632924 4.467753 0.000000 3.759850 3.465903 2.599581 4.914831 2.852517 2.184407 2.687171 4.254804 1.097403 3.478589 6.244663 6.938528 3.702925 2.119459 2.888960 4.950156 4.470895 4.821896 1.780881 0.000000 4.166152 4.345007 2.542790 4.893760 3.558354 2.166606 3.932688 4.657503 1.099372 2.733197 6.216477 7.229594 5.019217 3.703757 3.928383 5.600400 4.701662 4.943354 1.774469 1.754096 0.000000 4.403257 4.170655 3.369278 4.077002 2.946608 2.188321 3.865286 2.851888 2.822113 1.092594 5.407438 6.323105 4.707003 4.476447 3.640784 3.925876 2.448568 2.880473 2.689756 3.850763 3.136703 0.000000 3.922258 4.365798 2.586549 3.680978 3.556632 2.166938 4.662277 3.925668 2.738117 1.098541 4.902180 6.121384 5.601946 4.950990 4.707517 5.010221 3.926851 3.687181 3.143375 3.726813 2.494982 1.774616 0.000000 3.284326 3.517944 2.683384 2.480389 2.850847 2.188246 4.256123 2.679623 3.483318 1.101509 3.701246 4.747485 4.946297 4.823099 4.472897 3.690114 2.887075 2.101455 3.852560 4.336399 3.728404 1.780846 1.753541 0.000000 3.550401 4.452733 4.368685 1.979814 4.964028 4.913795 6.439854 4.675454 6.370392 4.575380 1.111155 2.184666 6.703615 6.883843 7.105520 5.045880 5.434914 3.688579 7.050427 6.837197 6.584685 5.358344 4.882003 3.592361 0.000000 2.856320 4.211094 3.904807 2.108433 5.076314 4.915499 6.426754 5.300352 6.199370 5.017443 1.104689 2.195543 6.723729 6.590449 7.251438 5.663155 6.202913 4.548720 7.078366 6.428074 6.334012 5.994720 5.188372 4.301427 1.798921 0.000000 4.355103 4.907828 5.770512 3.371759 5.878560 6.360443 7.100418 5.571545 7.808563 6.443766 2.174238 1.095740 7.006343 7.504618 7.949195 5.462852 6.518021 4.792859 8.501779 8.014226 8.229752 7.176953 6.955199 5.542150 2.445703 2.669262 0.000000 3.207564 3.728955 4.833504 2.947091 4.976740 5.552795 6.017419 5.069263 6.860928 6.039955 2.196658 1.095953 5.898840 6.235841 6.988582 4.933613 6.132308 4.562208 7.629054 6.857059 7.346593 6.848744 6.588269 5.364766 3.104996 2.485724 1.763346 0.000000 3.450676 3.480771 4.844275 2.579283 4.362079 5.128523 5.502857 3.946174 6.580349 5.341152 2.171249 1.099883 5.334658 6.021101 6.322406 3.721856 4.924567 3.308032 7.154587 6.781566 7.173122 5.951695 6.062751 4.531268 2.634145 3.090827 1.768952 1.765029 0.000000 1.3721758 0.6018178 0.5547621 -9.96576 -9.94816 -9.88495 -9.88124 -9.88083 -9.87672 -9.87504 -6.40191 -4.61961 -4.61888 -4.61172 -0.99528 -0.93072 -0.91888 -0.74393 -0.68249 -0.67854 -0.63933 -0.60807 -0.59348 -0.55880 -0.52614 -0.50659 -0.45799 -0.43013 -0.41769 -0.40330 -0.39888 -0.38755 -0.36919 -0.36348 -0.35664 -0.35419 -0.34474 -0.34043 -0.33172 -0.32837 -0.32475 -0.31811 -0.29688 -0.29398 -0.27925 -0.27487 -0.26380 -0.24973 -0.21829 -0.21408 -0.00714 0.01146 0.05414 0.06604 0.09247 0.10213 0.10388 0.11140 0.11421 0.12631 0.13204 0.14103 0.14564 0.14855 0.15213 0.16116 0.16437 0.17219 0.18171 0.18354 0.18867 0.19280 0.20309 0.21418 0.21678 0.22513 0.24374 0.25421 0.26174 0.26549 0.26955 0.27756 0.28487 0.29064 0.30013 0.30717 0.31621 0.33563 0.35176 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-0.45387 0.13748 -0.52181 -0.61605 -0.45791 -0.83317 -0.32074 1.73744 0.17409 -0.00386 0.12022 0.50954 -0.21771 -0.21206 0.02136 0.16032 0.01322 0.48348 0.15983 0.08612 0.14325 -0.04915 0.02816 0.04219 -0.01342 -0.08132 0.05652 0.05697 -0.10643 -0.01300 -0.04709 -0.13343 -0.01046 0.00259 -0.02161 -0.01771 0.00054 -0.00409 0.01069 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 0.74268 1.22662 0.96206 1.01990 1.11442 0.66071 1.82838 1.82321 1.82999 0.16658 0.16897 0.16623 0.52652 0.44969 0.55072 0.22696 0.15034 0.29782 1.13240 0.85929 0.93833 0.96350 1.06613 1.14810 1.21448 0.33029 0.44311 0.45664 1.13240 0.85929 0.93909 0.96233 1.06960 1.18561 1.17366 0.33533 0.44904 0.44391 1.13234 0.85944 0.93267 0.93818 1.00759 1.25801 1.17267 0.26917 0.52307 0.45015 1.17453 0.81383 0.75290 0.45407 0.78889 0.83043 0.87743 0.00327 0.05174 -0.00154 1.17453 0.81383 0.75310 0.45419 0.78444 0.89744 0.81439 0.00582 0.02632 0.02295 1.17421 0.81421 0.72782 0.68828 0.88627 0.91076 0.93133 0.14430 0.20488 0.22390 1.17420 0.81424 0.72673 0.69003 0.93586 0.93680 0.85988 0.22516 0.22300 0.12214 1.17421 0.81421 0.72771 0.68893 0.88848 0.93382 0.90622 0.14606 0.22998 0.19704 1.17420 0.81424 0.72672 0.69067 0.93561 0.88921 0.90840 0.21972 0.17680 0.17062 1.17441 0.81431 0.74884 0.57196 0.69927 0.92249 0.96572 0.05603 0.11176 0.20035 1.17422 0.81438 0.72951 0.66575 0.93132 0.87414 0.92541 0.22393 0.11911 0.21828 0.51076 0.25200 0.51341 0.26138 0.51460 0.28305 0.51161 0.25724 0.51485 0.28472 0.50893 0.23834 0.51460 0.28331 0.51347 0.26168 0.51058 0.25109 0.51495 0.28724 0.51128 0.25582 0.50854 0.23374 0.51370 0.26458 0.51671 0.27729 0.51189 0.27009 0.51336 0.25854 0.50808 0.25038 0.0523 0.1234 1.3794 1.3859 -69.9156 -84.1015 -83.2562 1.7325 -0.3629 0.8568 9.1755 -5.0104 -4.1651 1.7325 -0.3629 0.8568 -7.0947 -42.3620 39.6620 7.9473 -14.2573 13.8883 6.9432 -18.8747 15.5606 0.5307 -1847.0522 -717.8507 -583.8644 -123.9766 55.1175 -125.3233 51.3628 58.8500 66.6852 -442.5976 -411.1097 -217.3958 19.9581 20.4588 -44.5557 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 0 175.05756099999996 AuxInfo=1/0/N:12,7,8,9,10,11,5,6,4,2,3,1/E:(2,3,4,5)(7,8)(10,11)/rA:29POOOCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s5;s5;s6;s6;s4;s11;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.774022 0.000000 1.778259 2.546932 0.000000 1.776881 2.607984 2.825216 0.000000 2.724905 1.510287 2.432387 3.657991 0.000000 2.722443 2.448337 1.514573 3.432833 1.580120 0.000000 3.412164 2.457953 3.086562 4.797449 1.542823 2.605453 0.000000 3.987169 2.423580 3.807062 4.463431 1.534656 2.615017 2.541253 0.000000 4.005047 3.815072 2.426776 4.875293 2.614655 1.534403 2.970989 3.449950 0.000000 3.371794 3.115966 2.477352 3.245260 2.607929 1.542539 3.971161 2.975939 2.540177 0.000000 2.803568 3.969408 3.910650 1.484259 5.100031 4.781352 6.124532 5.940356 6.128883 4.530477 0.000000 3.926428 4.655716 5.216838 2.446384 5.929688 5.858932 7.030911 6.487809 7.307925 5.433352 1.530228 0.000000 3.783435 2.602594 3.915869 5.140066 2.164756 3.533077 1.103318 2.798828 4.058590 4.765440 6.421814 7.156418 0.000000 3.138314 2.786170 2.731973 4.758950 2.201129 2.776398 1.104371 3.508296 3.012700 4.280030 5.937219 6.999267 1.790428 0.000000 4.403266 3.434636 3.751055 5.714749 2.201916 2.993563 1.104804 2.777585 2.842436 4.312082 7.079591 8.010484 1.789786 1.793096 0.000000 4.436976 2.698019 4.568708 4.997950 2.170208 3.559308 2.705989 1.103313 4.371804 4.027554 6.426350 6.825314 2.512797 3.751557 2.977216 0.000000 4.819940 3.406277 4.276774 5.340274 2.183497 2.878398 2.869983 1.105943 3.226946 3.215525 6.823566 7.448715 3.289361 3.851543 2.666665 1.790882 0.000000 4.074742 2.618724 4.033362 4.088557 2.187104 2.885711 3.498099 1.100869 3.936609 2.669098 5.526234 5.913926 3.746599 4.357275 3.831141 1.784969 1.797297 0.000000 4.832654 4.285303 3.409442 5.591805 2.882469 2.183460 3.218612 3.230245 1.106058 2.866119 6.929849 7.990412 4.227452 3.560029 2.778289 4.141059 2.667833 3.760081 0.000000 4.122481 4.038356 2.618318 5.322745 2.887610 2.191496 2.664028 3.935938 1.101234 3.500510 6.517728 7.762037 3.753628 2.419573 2.463246 4.678334 3.756226 4.617438 1.796879 0.000000 4.445558 4.580230 2.708278 5.112702 3.557782 2.168178 4.021036 4.372589 1.103214 2.703221 6.215689 7.474599 5.111958 3.916672 3.924199 5.361730 4.138402 4.680312 1.789378 1.784901 0.000000 4.361184 3.768992 3.447717 4.217638 2.986783 2.194918 4.302682 2.837702 2.770415 1.105336 5.521166 6.282110 5.072607 4.806558 4.414606 3.920304 2.764070 2.464665 2.654103 3.824541 2.974033 0.000000 3.753940 3.952778 2.635499 3.490849 3.535704 2.163982 4.763022 4.062349 2.790359 1.103573 4.526557 5.563077 5.640081 4.875762 5.076848 5.118112 4.219851 3.759817 3.274412 3.743387 2.500326 1.789884 0.000000 3.070406 2.774457 2.794377 2.485229 2.789467 2.201575 4.290303 3.036068 3.507319 1.102346 3.781157 4.485043 4.890215 4.637594 4.825948 3.943725 3.574439 2.443427 3.853412 4.360525 3.743296 1.801545 1.784675 0.000000 3.420387 4.670284 4.082884 2.098936 5.586546 4.961788 6.671693 6.430865 6.177211 4.519908 1.106049 2.188384 7.113160 6.445665 7.543257 7.056412 7.204206 5.968350 7.001538 6.643173 6.068199 5.506463 4.255492 3.882205 0.000000 2.772738 4.205974 4.021746 2.143252 5.388784 5.139110 6.172157 6.415666 6.401330 5.187025 1.111015 2.189528 6.419280 5.816358 7.175791 6.827678 7.314775 6.164341 7.292660 6.611518 6.513472 6.235121 5.176624 4.563199 1.796324 0.000000 4.817631 5.706517 6.073981 3.415273 6.982649 6.831685 8.040663 7.586933 8.235334 6.388179 2.178425 1.106566 8.169929 7.931914 9.032420 7.927385 8.538365 7.009985 8.965802 8.666599 8.321391 7.256383 6.398010 5.474783 2.523420 2.552017 0.000000 3.906626 4.403139 5.435788 2.736339 5.811373 6.029794 6.798486 6.317619 7.524034 5.782892 2.182662 1.103560 6.756336 6.813603 7.823701 6.479875 7.353124 5.813331 8.167311 7.897172 7.840004 6.596169 6.093171 4.812496 3.106752 2.529104 1.796156 0.000000 4.355532 4.798690 5.448080 2.665298 5.944998 5.836664 7.207591 6.276814 7.294651 5.150242 2.173702 1.103550 7.369548 7.316621 8.113670 6.662638 7.188119 5.547344 7.864687 7.885471 7.440425 5.866632 5.299659 4.125706 2.542184 3.102855 1.792152 1.788055 0.000000 1.4259547 0.4930320 0.4732861 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6105 NPrTT= 29705 LenC2= 5754 LenP2D= 18858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.23D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 161 161 161 161 161 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -880.770848195266 -880.834092615040 -0.063244419774 -881.160093194786 -0.326000579746 -881.182771229730 -0.022678034944 -881.191878333239 -0.009107103509 -881.194025836630 -0.002147503391 -881.194087809761 -0.000061973131 -881.194094469272 -0.000006659511 -881.194025461059 0.000069008213 -881.194025474995 -0.000000013936 -881.194025880845 -0.000000405850 -881.194026048640 -0.000000167795 -881.194026053371 -0.000000004731 -881.194026053554 -0.000000000183 -881.194026053572 -0.000000000018 -881.194026053579 -0.000000000007 -881.194026054 16 8.783597540848e+02 -3.979109489456e+03 1.266778148653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.05893841e-02 4.85439028e-02 5.42697693e-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 15 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.043568470 -0.019976450 -0.045019188 0.004805463 -0.022494893 -0.000008037 0.004417593 0.014136002 -0.016427317 0.004341376 0.010788975 0.013163765 0.017977606 -0.007091245 0.013056897 0.017283039 0.015509764 0.002574043 0.005388551 -0.004370294 -0.001548250 -0.006731840 0.001335445 0.009066021 0.005391451 0.001877337 -0.004384913 -0.007390228 0.005930593 0.007024753 -0.015270863 0.011317963 0.018310960 -0.002872070 -0.006603346 0.002585932 -0.002347893 -0.001403736 0.003603730 0.000283437 0.001146959 -0.002983297 0.006168020 0.003270813 0.002987130 0.002607957 -0.004713151 -0.001371445 0.006653825 0.003401006 0.003676471 0.000409049 0.000837914 -0.001204738 0.006250358 0.000422105 0.004296923 0.000536182 -0.003037383 -0.001277179 -0.002514443 0.003473452 0.001399577 0.006924578 0.000870686 0.005006434 0.002493697 0.001789419 -0.004409345 0.000605325 -0.001537979 -0.000514740 -0.006768379 -0.004312223 -0.003957321 -0.002095833 -0.000385393 -0.002146827 -0.006748383 0.000487961 0.001901878 0.001527210 -0.002397128 -0.006300755 0.002243686 0.001726827 0.002898835 0.045019188 0.009858331 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -881.217957887038 -881.217963978923 -0.000006091885 -881.217963204485 0.000000774438 -881.217964081719 -0.000000877233 -881.217964103864 -0.000000022146 -881.217964105955 -0.000000002091 -881.217964106130 -0.000000000175 -881.217964106135 -0.000000000005 -881.217964106152 -0.000000000017 -881.217964106 9 8.774422822525e+02 -3.908014892556e+03 1.231989283582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 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 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 -76.432286 -18.766589 -18.765800 -18.764909 -9.967102 -9.965240 -9.947971 -9.888752 -9.888204 -9.885746 -9.885590 -9.877129 -6.402319 -4.620256 -4.619513 -4.613487 -0.951807 -0.905764 -0.884581 -0.735519 -0.679050 -0.675879 -0.634185 -0.611355 -0.578647 -0.549274 -0.520414 -0.488633 -0.444067 -0.417032 -0.413352 -0.409517 -0.394705 -0.383853 -0.364503 -0.358509 -0.353518 -0.347629 -0.338454 -0.333276 -0.331150 -0.326348 -0.322934 -0.313779 -0.305831 -0.295801 -0.273714 -0.270501 -0.261859 -0.234402 -0.220079 -0.212680 -0.035182 -0.008568 0.023618 0.063001 0.084038 0.095850 0.103812 0.112110 0.114941 0.117736 0.121879 0.126760 0.135991 0.140770 0.155319 0.156548 0.165887 0.170808 0.172260 0.174852 0.182517 0.187533 0.189896 0.193941 0.198696 0.223681 0.229005 0.236511 0.257902 0.260091 0.264161 0.271755 0.275633 0.281722 0.291014 0.299394 0.320736 0.329210 0.339909 0.347396 0.356382 0.375443 0.397029 0.401237 0.410320 0.416729 0.433779 0.434694 0.450766 0.460320 0.477206 0.501013 0.519186 0.556398 0.558507 0.564008 0.643311 0.661233 0.728815 0.779317 0.811584 0.828145 0.840112 0.864429 0.879483 0.894062 0.923110 0.940726 0.956923 0.978334 0.983555 1.030366 1.039023 1.052725 1.059980 1.075997 1.085247 1.094332 1.100129 1.120468 1.131828 1.152824 1.154640 1.170787 1.178887 1.189043 1.231365 1.242762 1.293152 1.356031 1.382593 1.565837 1.636067 1.767789 4.648233 4.657525 4.769901 6.262534 22.449017 22.479435 22.586297 22.616771 22.621323 22.640018 22.653016 22.673680 41.465608 41.516135 41.581846 166.614537 106.131706 29.117748 29.117680 29.118380 15.961341 15.961164 15.961137 15.955464 15.955541 15.955518 15.957001 15.955294 15.607674 14.673456 14.672474 14.681585 2.324578 2.565479 2.735946 1.591075 1.544866 1.550896 1.308189 1.421657 1.781108 1.526248 1.823742 1.737963 1.462401 1.203522 1.059077 1.249779 1.326334 1.349188 1.202217 1.408275 1.062333 1.169593 1.265508 1.250715 1.319111 1.270730 1.200614 1.231935 1.354499 1.613382 1.871572 2.127256 2.260797 2.139576 2.312683 2.315137 2.182024 2.169466 2.852034 2.350812 1.296156 1.653877 1.188185 1.179193 1.327623 1.185073 1.207226 1.385818 1.106408 1.493033 1.518592 0.993504 1.219480 0.993839 1.115028 1.018207 1.211416 1.138740 1.191550 1.215957 1.270036 1.376296 1.139425 1.446875 1.466239 1.557223 1.469338 1.443203 1.284769 1.843076 1.392575 1.274183 1.282419 1.620629 1.878865 1.958279 1.810697 2.222037 1.830446 2.108359 2.364015 2.843894 2.455662 2.404002 2.211495 1.923121 1.975961 2.157612 2.272435 2.161134 1.931155 2.189913 2.000982 2.646159 2.405534 2.471501 2.758376 2.806802 2.842277 2.915820 3.029520 3.053272 2.898413 3.126546 3.050598 3.121298 3.082552 2.787267 2.690052 2.760249 2.677932 2.572740 2.641888 2.674047 2.949131 2.619306 2.760156 2.741386 2.760019 2.971010 2.695678 2.709267 2.781934 2.758139 3.068552 2.863954 2.857788 4.929032 5.190834 5.426472 11.463623 11.446865 11.476605 25.395139 57.419599 57.406632 57.410371 57.383091 57.397122 57.383134 57.370452 57.398779 105.852164 105.845861 105.844094 431.378151 8.774422822525D+02 PT4781.100S 2018-03-15T13:40:33.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 P O O O 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 1.088204 -0.552266 -0.550247 -0.543298 0.254470 0.252968 -0.705962 -0.708039 -0.706675 -0.706187 -0.265142 -0.676050 0.237241 0.225209 0.202356 0.231150 0.200433 0.252734 0.202097 0.224857 0.238330 0.197807 0.232898 0.257727 0.221721 0.205999 0.218021 0.228105 0.241539 0.00000 -9.96524 -9.94797 -9.88875 -9.88820 -9.88575 -9.88559 -9.87713 -6.40232 -4.62026 -4.61951 -4.61349 -0.95181 -0.90576 -0.88458 -0.73552 -0.67905 -0.67588 -0.63418 -0.61135 -0.57865 -0.54927 -0.52041 -0.48863 -0.44407 -0.41703 -0.41335 -0.40952 -0.39470 -0.38385 -0.36450 -0.35851 -0.35352 -0.34763 -0.33845 -0.33328 -0.33115 -0.32635 -0.32293 -0.31378 -0.30583 -0.29580 -0.27371 -0.27050 -0.26186 -0.23440 -0.22008 -0.21268 -0.03518 -0.00857 0.02362 0.06300 0.08404 0.09585 0.10381 0.11211 0.11494 0.11774 0.12188 0.12676 0.13599 0.14077 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2S 16 H 1S 2S 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 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 0.74277 1.22646 0.96427 1.01826 1.12535 0.73112 1.82454 1.82502 1.82682 0.16765 0.16789 0.16717 0.47496 0.47665 0.50442 0.19346 0.27311 0.28077 1.13252 0.85924 0.94580 0.97030 1.00246 1.20920 1.16013 0.31402 0.49759 0.45106 1.13254 0.85921 0.94715 0.97052 1.08217 1.15748 1.12546 0.38067 0.45105 0.42933 1.13248 0.85935 0.94233 0.95608 0.97048 1.25408 1.15625 0.25621 0.51494 0.48177 1.17460 0.81388 0.75069 0.48115 0.72407 0.83166 0.90949 -0.03479 0.01480 0.04993 1.17460 0.81386 0.74922 0.48871 0.79676 0.88354 0.78488 0.04112 -0.00915 0.01588 1.17423 0.81427 0.72527 0.69777 0.90030 0.90920 0.90738 0.17810 0.21627 0.20054 1.17422 0.81428 0.72558 0.70481 0.92146 0.93366 0.86521 0.21825 0.22613 0.14022 1.17422 0.81426 0.72548 0.70563 0.88469 0.91981 0.91529 0.16168 0.21541 0.21032 1.17422 0.81427 0.72396 0.70579 0.92188 0.90213 0.89779 0.19739 0.20665 0.17959 1.17446 0.81432 0.74885 0.59253 0.69174 0.95898 0.91576 0.03280 0.18233 0.12254 1.17425 0.81439 0.72941 0.66325 0.89857 0.92073 0.89213 0.16880 0.21711 0.16118 0.50829 0.25489 0.50962 0.25994 0.51040 0.27550 0.50903 0.26158 0.50869 0.28914 0.51038 0.23540 0.50861 0.28692 0.51119 0.24311 0.50898 0.25977 0.51051 0.28542 0.50857 0.26420 0.50640 0.22340 0.51580 0.26656 0.51440 0.29473 0.50750 0.29080 0.50923 0.26522 0.50840 0.25822 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 P O O O 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 1.009305 -0.542329 -0.535601 -0.523962 0.284531 0.260581 -0.723337 -0.723796 -0.726798 -0.723673 -0.234299 -0.639808 0.236813 0.230436 0.214101 0.229390 0.202178 0.254220 0.204469 0.245695 0.231251 0.204065 0.227231 0.270195 0.217637 0.190863 0.201706 0.225554 0.233381 0.00000 1.74583568e-01 2.01472827e-01 2.96988122e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4437 0.5121 0.0755 0.6818 -67.4563 -82.0467 -83.9190 0.9726 2.9156 2.5797 10.3510 -4.2394 -6.1117 0.9726 2.9156 2.5797 -17.1260 -13.1837 22.1479 5.5831 -5.0216 1.2920 4.4794 -8.1870 5.2603 0.1789 -2321.7935 -638.5703 -546.8324 -86.2091 53.0733 -89.9071 6.5756 32.9529 23.7542 -518.4194 -502.0680 -203.5767 3.7459 13.9183 -32.2666 0 -881.2179641 2.879E-9 7.952E-6 7.695752,-3.151875,-4.543877,0.7231412,2.1676753,1.9179356 C01 [X(C8H17O3P1)] 0.1745836 0.2014728 0.0296988 @ 0.000011627 -0.000009810 -0.000015423 -0.000013746 -0.000001367 0.000008756 -0.000005913 -0.000015937 -0.000012745 -0.000009104 0.000005348 0.000022357 0.000018337 0.000008580 -0.000003726 0.000004009 -0.000003855 0.000017789 -0.000004415 -0.000001897 0.000014424 -0.000004113 0.000008972 0.000007047 -0.000000339 -0.000007697 -0.000007429 0.000000941 0.000002711 -0.000010680 0.000003024 -0.000003759 -0.000014318 -0.000002545 0.000003558 0.000001629 0.000000908 -0.000003644 0.000014476 0.000001688 -0.000010930 0.000008880 -0.000000410 -0.000004708 0.000008210 -0.000003282 0.000009739 0.000010894 -0.000001064 0.000008212 0.000002548 -0.000000344 0.000011845 0.000002468 0.000002226 -0.000001350 -0.000006700 0.000003062 -0.000008877 -0.000003168 0.000001398 -0.000007684 -0.000012468 -0.000001273 0.000007275 -0.000011255 0.000000803 0.000000168 -0.000013425 -0.000001258 0.000005922 -0.000007046 -0.000002282 -0.000001107 -0.000008461 0.000002757 -0.000004637 0.000003777 0.000001771 0.000002524 -0.000000155 -0.000002451 0.000002934 0.000006754 -0.000000014 0.000009473 -0.000003011 175.05756099999996 AuxInfo=1/0/N:12,7,8,9,10,11,5,6,4,2,3,1/E:(2,3,4,5)(7,8)(10,11)/rA:29POOOCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s5;s5;s6;s6;s4;s11;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000271725 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H17O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 175.05756099999996 0 1 AuxInfo=1/0/N:12,7,8,9,10,11,5,6,4,2,3,1/E:(2,3,4,5)(7,8)(10,11)/rA:29POOOCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s5;s5;s6;s6;s4;s11;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27149.inp" -scrdir="/scratch/" chk=000271725-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000271725 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 31 16 16 16 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 30.9737634 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000322 0.000062 0.124490 0.032027 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.038991e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 917.3653527137 162 368 162 52 52 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 29 29 29 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 0 175.05756099999996 AuxInfo=1/0/N:12,7,8,9,10,11,5,6,4,2,3,1/E:(2,3,4,5)(7,8)(10,11)/rA:29POOOCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s5;s5;s6;s6;s4;s11;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.774022 0.000000 1.778260 2.546932 0.000000 1.776882 2.607984 2.825216 0.000000 2.724905 1.510286 2.432387 3.657990 0.000000 2.722442 2.448336 1.514573 3.432833 1.580120 0.000000 3.412163 2.457952 3.086562 4.797449 1.542823 2.605452 0.000000 3.987169 2.423580 3.807062 4.463431 1.534656 2.615017 2.541253 0.000000 4.005047 3.815071 2.426776 4.875293 2.614655 1.534403 2.970989 3.449950 0.000000 3.371795 3.115966 2.477352 3.245260 2.607928 1.542540 3.971161 2.975939 2.540177 0.000000 2.803568 3.969408 3.910650 1.484259 5.100031 4.781352 6.124531 5.940355 6.128883 4.530477 0.000000 3.926428 4.655716 5.216838 2.446384 5.929687 5.858932 7.030911 6.487809 7.307926 5.433352 1.530228 0.000000 3.783435 2.602594 3.915870 5.140066 2.164757 3.533077 1.103319 2.798828 4.058591 4.765440 6.421814 7.156418 0.000000 3.138313 2.786170 2.731973 4.758950 2.201130 2.776398 1.104372 3.508296 3.012701 4.280031 5.937219 6.999267 1.790428 0.000000 4.403266 3.434636 3.751056 5.714750 2.201917 2.993563 1.104805 2.777586 2.842436 4.312083 7.079591 8.010484 1.789786 1.793097 0.000000 4.436975 2.698019 4.568707 4.997950 2.170208 3.559307 2.705988 1.103312 4.371804 4.027554 6.426350 6.825314 2.512797 3.751557 2.977216 0.000000 4.819940 3.406277 4.276774 5.340274 2.183497 2.878399 2.869984 1.105944 3.226946 3.215526 6.823567 7.448715 3.289362 3.851544 2.666665 1.790882 0.000000 4.074743 2.618724 4.033363 4.088557 2.187104 2.885711 3.498099 1.100869 3.936609 2.669099 5.526234 5.913927 3.746599 4.357275 3.831142 1.784969 1.797297 0.000000 4.832654 4.285303 3.409442 5.591804 2.882469 2.183460 3.218612 3.230245 1.106057 2.866119 6.929849 7.990412 4.227452 3.560030 2.778289 4.141059 2.667834 3.760081 0.000000 4.122481 4.038356 2.618318 5.322745 2.887610 2.191496 2.664027 3.935938 1.101235 3.500510 6.517728 7.762037 3.753628 2.419573 2.463246 4.678334 3.756227 4.617439 1.796880 0.000000 4.445557 4.580229 2.708277 5.112701 3.557781 2.168177 4.021035 4.372588 1.103214 2.703220 6.215689 7.474598 5.111958 3.916672 3.924199 5.361729 4.138402 4.680312 1.789377 1.784902 0.000000 4.361184 3.768992 3.447717 4.217638 2.986783 2.194919 4.302682 2.837701 2.770415 1.105336 5.521167 6.282111 5.072607 4.806559 4.414606 3.920304 2.764070 2.464666 2.654102 3.824542 2.974033 0.000000 3.753941 3.952778 2.635499 3.490849 3.535704 2.163983 4.763022 4.062349 2.790359 1.103573 4.526557 5.563077 5.640081 4.875763 5.076849 5.118112 4.219851 3.759817 3.274412 3.743388 2.500325 1.789884 0.000000 3.070406 2.774457 2.794377 2.485229 2.789466 2.201575 4.290303 3.036068 3.507319 1.102346 3.781157 4.485043 4.890216 4.637595 4.825949 3.943725 3.574439 2.443427 3.853412 4.360525 3.743295 1.801545 1.784675 0.000000 3.420388 4.670284 4.082884 2.098936 5.586546 4.961788 6.671693 6.430865 6.177211 4.519908 1.106049 2.188384 7.113160 6.445665 7.543258 7.056412 7.204206 5.968350 7.001539 6.643173 6.068199 5.506463 4.255493 3.882205 0.000000 2.772738 4.205975 4.021746 2.143252 5.388784 5.139110 6.172157 6.415666 6.401330 5.187026 1.111015 2.189528 6.419280 5.816358 7.175792 6.827679 7.314776 6.164342 7.292660 6.611518 6.513471 6.235122 5.176625 4.563199 1.796324 0.000000 4.817631 5.706517 6.073981 3.415273 6.982649 6.831685 8.040663 7.586933 8.235335 6.388180 2.178425 1.106566 8.169929 7.931914 9.032421 7.927386 8.538365 7.009986 8.965802 8.666599 8.321391 7.256383 6.398011 5.474783 2.523420 2.552017 0.000000 3.906627 4.403140 5.435788 2.736340 5.811373 6.029795 6.798486 6.317619 7.524035 5.782893 2.182663 1.103560 6.756337 6.813603 7.823702 6.479876 7.353125 5.813332 8.167312 7.897173 7.840003 6.596170 6.093171 4.812497 3.106753 2.529104 1.796156 0.000000 4.355532 4.798690 5.448080 2.665298 5.944997 5.836665 7.207591 6.276814 7.294651 5.150243 2.173702 1.103549 7.369549 7.316621 8.113671 6.662639 7.188119 5.547345 7.864687 7.885472 7.440425 5.866633 5.299660 4.125706 2.542184 3.102854 1.792152 1.788055 0.000000 C8H17O3P 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 0 175.05756099999996 AuxInfo=1/0/N:12,7,8,9,10,11,5,6,4,2,3,1/E:(2,3,4,5)(7,8)(10,11)/rA:29POOOCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s5;s5;s6;s6;s4;s11;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4259547 0.4930320 0.4732862 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= 6105 NPrTT= 29705 LenC2= 5754 LenP2D= 18858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.23D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 161 161 161 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -880.781762509030 -880.751135135058 0.030627373973 -881.136966719794 -0.385831584736 -881.179091737710 -0.042125017917 -881.209574903539 -0.030483165829 -881.217712919207 -0.008138015668 -881.217963238906 -0.000250319699 -881.217989316450 -0.000026077544 -881.217993576099 -0.000004259648 -881.218007574732 -0.000013998634 -881.218007828894 -0.000000254162 -881.218007821812 0.000000007082 -881.218008032592 -0.000000210780 -881.218008054208 -0.000000021616 -881.218008055289 -0.000000001081 -881.218008055388 -0.000000000099 -881.218008055395 -0.000000000007 -881.218008055405 -0.000000000010 -881.218008055 18 8.774422006308e+02 -3.908014991997e+03 1.231989430597e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 402653184 MDV= 315387423 LenX= 315387423 LenY= 315360738 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340011. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.36D-15 1.11D-09 XBig12= 1.66D+02 4.55D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.36D-15 1.11D-09 XBig12= 4.09D+01 1.60D+00. 87 vectors produced by pass 2 Test12= 6.36D-15 1.11D-09 XBig12= 9.11D-02 5.46D-02. 87 vectors produced by pass 3 Test12= 6.36D-15 1.11D-09 XBig12= 2.14D-05 3.99D-04. 42 vectors produced by pass 4 Test12= 6.36D-15 1.11D-09 XBig12= 1.27D-09 3.29D-06. 3 vectors produced by pass 5 Test12= 6.36D-15 1.11D-09 XBig12= 9.16D-14 3.95D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 393 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.552 -1.833 106.000 1.198 1.101 103.389 231.728 -0.756 184.260 0.536 -6.800 179.706 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1169.400S 2018-03-15T13:45:40.000+01:00 -76.43228 -18.76658 -18.76580 -18.76491 -9.96710 -9.96525 -9.94797 -9.88876 -9.88820 -9.88575 -9.88559 -9.87712 -6.40231 -4.62025 -4.61950 -4.61348 -0.95180 -0.90576 -0.88458 -0.73552 -0.67905 -0.67588 -0.63419 -0.61135 -0.57865 -0.54927 -0.52041 -0.48863 -0.44407 -0.41703 -0.41335 -0.40952 -0.39470 -0.38385 -0.36451 -0.35851 -0.35352 -0.34763 -0.33845 -0.33327 -0.33115 -0.32635 -0.32293 -0.31378 -0.30583 -0.29580 -0.27371 -0.27050 -0.26186 -0.23440 -0.22008 -0.21268 -0.03520 -0.00855 0.02362 0.06300 0.08404 0.09583 0.10381 0.11210 0.11493 0.11773 0.12188 0.12676 0.13599 0.14077 0.15532 0.15655 0.16589 0.17079 0.17226 0.17485 0.18251 0.18753 0.18990 0.19394 0.19869 0.22368 0.22899 0.23650 0.25790 0.26009 0.26414 0.27177 0.27563 0.28172 0.29101 0.29941 0.32074 0.32920 0.33992 0.34739 0.35637 0.37544 0.39703 0.40123 0.41030 0.41673 0.43377 0.43467 0.45075 0.46029 0.47717 0.50099 0.51918 0.55636 0.55849 0.56402 0.64331 0.66123 0.72881 0.77932 0.81159 0.82813 0.84011 0.86443 0.87949 0.89406 0.92311 0.94073 0.95692 0.97835 0.98356 1.03036 1.03903 1.05274 1.05998 1.07601 1.08525 1.09433 1.10013 1.12046 1.13182 1.15283 1.15464 1.17077 1.17889 1.18903 1.23136 1.24275 1.29317 1.35602 1.38259 1.56583 1.63605 1.76780 4.64822 4.65751 4.76991 6.26256 22.44902 22.47944 22.58630 22.61677 22.62132 22.64002 22.65301 22.67368 41.46561 41.51614 41.58185 166.61455 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 P O O O 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 1.009356 -0.542351 -0.535552 -0.523944 0.284592 0.260368 -0.723295 -0.723852 -0.726845 -0.723714 -0.234241 -0.639878 0.236813 0.230438 0.214110 0.229402 0.202182 0.254252 0.204495 0.245728 0.231273 0.204058 0.227224 0.270228 0.217648 0.190835 0.201717 0.225559 0.233393 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 P O O O C C C C C C C C 1.009356 -0.542351 -0.535552 -0.523944 0.284592 0.260368 -0.041933 -0.038016 -0.045349 -0.022204 0.174242 0.020791 0.00000 1.91201743e-01 1.66208594e-01 8.82141014e-02 1.55551785e+02 -1.83315919e+00 1.06000040e+02 1.19763689e+00 1.10128302e+00 1.03388938e+02 -11.5309 -6.4044 -0.0007 -0.0004 0.0006 14.0617 26.0522 44.7504 68.6477 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2474 44.5480 68.6271 116.1983 159.4645 193.3939 195.2168 195.8054 232.7699 245.9217 272.1021 276.6519 279.4997 299.3910 329.8386 347.2780 362.2858 372.9729 388.7691 460.1968 494.9967 531.7165 543.0903 613.7373 617.2138 630.2650 708.1282 764.8776 805.4539 820.5427 877.4210 915.3169 931.1662 941.6208 950.3409 994.7087 1002.5369 1021.7913 1096.6285 1125.2480 1136.5686 1138.5078 1170.8078 1213.2163 1244.1353 1262.8784 1266.9930 1352.3707 1376.0907 1381.9148 1390.3284 1390.7836 1400.7908 1447.0745 1454.2005 1458.4611 1461.0987 1464.9707 1472.4914 1478.7980 1480.3014 1485.2675 1486.2628 1496.8269 2955.9417 2988.2782 2989.1469 2989.7800 2992.8679 2995.2358 3032.9372 3083.5402 3084.8678 3086.0509 3087.1085 3091.0820 3097.2537 3103.8960 3107.6034 3114.7915 3116.2179 3.0494 2.7965 2.9596 4.2820 3.3296 1.6065 1.2015 1.5092 2.1434 1.9797 1.4830 2.1295 1.3912 1.1068 2.5295 2.5986 3.1336 3.3833 3.5274 3.1770 3.6854 6.7405 4.2285 5.3069 5.9312 6.3084 4.3096 5.2420 1.1343 4.1656 3.2037 2.1251 1.4349 1.6230 1.7504 1.2674 1.3234 2.9263 2.1440 2.0089 1.9575 1.5377 2.4358 3.4412 4.1773 1.1373 3.1120 1.2444 1.2418 1.2246 1.2174 1.2344 1.1953 1.0508 1.0485 1.0416 1.0484 1.0493 1.0595 1.0504 1.0613 1.0683 1.0517 1.0533 1.0621 1.0358 1.0366 1.0366 1.0375 1.0372 1.1011 1.0984 1.0982 1.0980 1.0991 1.0979 1.0997 1.1017 1.1005 1.0992 1.0994 0.0008 0.0033 0.0082 0.0341 0.0499 0.0354 0.0270 0.0341 0.0684 0.0705 0.0647 0.0960 0.0640 0.0585 0.1621 0.1846 0.2423 0.2773 0.3141 0.3964 0.5320 1.1228 0.7348 1.1778 1.3313 1.4764 1.2732 1.8069 0.4336 1.6524 1.4532 1.0490 0.7330 0.8478 0.9314 0.7389 0.7837 1.8001 1.5191 1.4986 1.4899 1.1744 1.9673 2.9842 3.8096 1.0687 2.9433 1.3409 1.3854 1.3779 1.3865 1.4068 1.3818 1.2964 1.3063 1.3053 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