Gaussian 09 GINC-KIMIK2063 CBGUSER 000182003 EM64L-G09RevD.01 18-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 178.0565641999999 0 1 AuxInfo=1/0/N:11,8,9,10,12,6,7,5,2,4,3,1/E:(2,3,4)/CRV:10.1,12.4/rA:30P4FOO1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s3s6;s5;s5;s5;s7;s1;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22882.inp" -scrdir="/scratch/" chk=000182003.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000182003 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 19 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 1 30.9737634 18.9984033 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 1.0078250 1 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 3 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 4 12 7 6 8 9 10 7 13 14 11 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.5539 1.6313 1.469 1.8576 1.4656 1.5516 1.5388 1.5419 1.5406 1.5319 1.1162 1.1048 1.5226 1.1122 1.0924 1.0947 1.0982 1.0941 1.095 1.0955 1.0934 1.0955 1.0946 1.0966 1.0951 1.1013 1.1018 1.0946 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 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 2 2 2 3 3 4 1 6 6 6 8 8 9 5 5 5 7 7 13 3 3 3 6 6 11 5 5 5 16 16 17 5 5 5 19 19 20 5 5 5 22 22 23 7 7 7 25 25 26 1 1 1 28 28 29 1 1 1 1 1 1 3 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 12 4 12 12 7 8 9 10 9 10 10 7 13 14 13 14 14 6 11 15 11 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 100.0524 111.5802 102.8233 113.3122 109.1363 117.9757 123.4484 110.4754 107.9837 110.0746 109.226 109.9122 109.1286 114.5949 109.0146 109.6041 107.5184 110.705 104.9218 101.084 109.0353 109.5253 113.2987 111.9165 111.4292 112.2256 111.5381 111.0972 107.1856 107.1403 107.3911 111.8891 111.335 111.4466 107.2447 107.5552 107.1197 112.0062 111.0696 111.5205 107.2418 107.5453 107.2109 111.5517 113.2682 110.9172 106.853 107.0662 106.8443 110.0936 113.3753 111.2291 107.0089 106.3452 108.4634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 4 12 2 2 2 3 3 3 4 4 4 1 1 1 8 8 8 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 5 5 5 13 13 13 14 14 14 3 3 3 6 6 6 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 3 3 12 12 12 12 12 12 12 12 12 7 7 7 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 7 7 7 28 29 30 28 29 30 28 29 30 6 11 15 7 13 14 7 13 14 7 13 14 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 3 11 15 3 11 15 3 11 15 25 26 27 25 26 27 25 26 27 -77.5975 163.5123 29.8662 -78.0838 41.7475 164.2975 176.3431 -63.8256 58.7244 45.1481 164.9793 -72.4707 -160.4219 79.9778 -42.191 -54.7604 65.7632 -179.9151 -174.1511 -53.6275 60.6941 66.8082 -172.6682 -58.3465 73.9959 -165.7116 -45.9305 -167.3674 -47.0749 72.7062 -47.6686 72.6238 -167.595 -57.5839 -177.5787 62.8852 -177.7627 62.2425 -57.2937 62.0561 -57.9387 -177.4748 -60.0579 -179.9459 60.5315 61.8456 -58.0423 -177.565 -178.3963 61.7157 -57.8069 101.3222 -142.1763 -15.1604 -20.0254 96.4761 -136.508 -134.103 -17.6015 109.4144 160.0491 -79.3443 40.7904 48.3333 168.9399 -70.9254 -78.9383 41.6683 161.803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 180 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 30 30 30 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= 6328 NPrTT= 30686 LenC2= 5967 LenP2D= 19633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.49D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00211 0.00238 0.00253 0.00285 0.00325 0.00413 0.00609 0.01256 0.03258 0.04277 0.04560 0.04777 0.05051 0.05215 0.05292 0.05321 0.05395 0.05463 0.05478 0.05511 0.05568 0.05730 0.05816 0.05904 0.05991 0.06494 0.08562 0.09259 0.09451 0.12442 0.12990 0.14454 0.14601 0.14987 0.15502 0.15656 0.15913 0.15975 0.15997 0.16010 0.16012 0.16023 0.16037 0.16064 0.16156 0.16169 0.16260 0.16509 0.16905 0.18776 0.20635 0.21428 0.22833 0.23706 0.24851 0.28263 0.28541 0.28692 0.29135 0.29767 0.30883 0.32054 0.32148 0.33179 0.33396 0.33611 0.33694 0.33963 0.34099 0.34114 0.34193 0.34233 0.34279 0.34286 0.34341 0.34368 0.34425 0.34664 0.34881 0.35254 0.39250 0.46249 0.61990 RFO step: Lambda=-8.54167036D-08. 1 2 0.00119200 0.00000099 0.00000070 0.00000024 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 A55 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 3.32169 3.23635 2.99528 3.48446 2.87030 2.95119 2.93162 2.93529 2.93547 2.90871 2.09428 2.09651 2.90039 2.09348 2.08650 2.09168 2.08929 2.09201 2.09030 2.09125 2.09031 2.08996 2.09205 2.08945 2.08525 2.08762 2.07933 2.07758 2.07893 1.77114 1.93530 1.76620 2.07295 1.77361 2.09510 2.10778 1.95169 1.87505 1.92277 1.90378 1.91149 1.89797 2.05197 1.91236 1.88532 1.86744 1.87871 1.85907 1.83299 1.90104 1.87116 1.98438 1.94470 1.92359 1.95698 1.91947 1.93773 1.88216 1.87709 1.88804 1.94328 1.93174 1.93797 1.88197 1.88418 1.88236 1.95505 1.92691 1.94039 1.87066 1.88559 1.88224 1.91313 1.93855 1.92806 1.89143 1.88891 1.90270 1.89853 1.90000 1.90679 1.91954 1.91716 1.92152 1.38652 -0.73876 -3.07935 -1.11884 0.97275 3.07164 -2.94006 -0.84848 1.25041 1.01558 3.10717 -1.07713 -2.77086 1.38071 -0.70052 -0.97909 1.15689 -3.10775 -3.06748 -0.93150 1.08704 1.15090 -2.99631 -0.97776 1.12296 -3.06619 -0.97720 -3.08882 -0.99478 1.09420 -1.01350 1.08054 -3.11366 -1.00819 -3.10126 1.09186 -3.12688 1.06324 -1.02683 1.07258 -1.02050 -3.11057 -1.09718 3.10270 1.01440 1.05643 -1.02688 -3.11518 3.13534 1.05204 -1.03626 1.53927 -2.66738 -0.48087 -0.61954 1.45700 -2.63968 -2.61187 -0.53533 1.65118 -3.11511 -1.02550 1.08811 1.13086 -3.06272 -0.94911 -1.06687 1.02275 3.13635 0.00000 0.00004 -0.00009 -0.00004 0.00007 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00003 -0.00003 0.00003 0.00000 -0.00005 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00010 0.00006 -0.00009 -0.00008 0.00013 0.00001 -0.00001 -0.00009 0.00000 0.00010 0.00004 -0.00003 0.00002 -0.00006 0.00004 0.00000 0.00005 -0.00001 0.00002 0.00001 -0.00003 0.00003 0.00002 0.00003 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00030 -0.00024 -0.00012 0.00012 -0.00008 -0.00007 -0.00007 0.00005 0.00008 0.00000 0.00000 -0.00007 0.00009 0.00005 -0.00003 -0.00015 0.00004 -0.00001 -0.00014 -0.00006 -0.00001 0.00019 0.00005 -0.00004 0.00000 0.00009 -0.00001 0.00004 -0.00010 -0.00002 -0.00005 -0.00001 -0.00002 0.00004 0.00004 0.00000 0.00017 -0.00005 -0.00005 0.00000 -0.00003 -0.00004 0.00000 -0.00011 0.00008 0.00012 -0.00004 -0.00004 -0.00037 0.00006 0.00029 -0.00002 0.00011 -0.00008 0.00019 -0.00013 -0.00003 -0.00207 -0.00227 -0.00215 -0.00204 -0.00225 -0.00213 -0.00192 -0.00212 -0.00200 0.00037 0.00026 0.00034 0.00012 0.00003 0.00003 0.00013 0.00004 0.00004 0.00014 0.00004 0.00004 0.00052 0.00063 0.00065 0.00054 0.00065 0.00067 0.00046 0.00057 0.00059 0.00005 0.00004 0.00005 0.00010 0.00009 0.00011 0.00014 0.00013 0.00014 -0.00015 -0.00022 -0.00011 -0.00018 -0.00025 -0.00014 -0.00022 -0.00029 -0.00018 0.00015 0.00008 0.00022 0.00014 0.00007 0.00021 0.00020 0.00014 0.00027 0.00055 0.00063 0.00055 0.00066 0.00073 0.00066 0.00048 0.00055 0.00048 -0.00004 0.00006 -0.00005 -0.00004 0.00012 -0.00006 0.00003 0.00005 -0.00003 -0.00007 -0.00002 0.00006 -0.00008 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00003 0.00005 0.00004 -0.00003 0.00028 -0.00003 -0.00024 0.00002 0.00008 -0.00010 0.00001 -0.00006 0.00001 0.00000 0.00002 0.00004 -0.00001 -0.00009 -0.00002 0.00015 -0.00007 0.00005 -0.00002 0.00009 -0.00010 0.00002 -0.00010 0.00004 0.00006 -0.00005 0.00000 -0.00002 0.00005 0.00003 -0.00001 0.00004 -0.00004 0.00008 -0.00003 -0.00004 -0.00004 -0.00007 0.00001 0.00002 -0.00001 0.00006 -0.00001 0.00000 -0.00006 0.00000 -0.00011 0.00004 0.00012 0.00009 -0.00003 -0.00002 -0.00007 -0.00002 0.00004 0.00108 0.00089 0.00093 -0.00021 -0.00026 -0.00024 -0.00046 -0.00051 -0.00049 -0.00050 -0.00054 -0.00052 0.00063 0.00075 0.00073 0.00072 0.00055 0.00059 0.00073 0.00055 0.00060 0.00073 0.00056 0.00061 -0.00038 -0.00035 -0.00037 -0.00039 -0.00036 -0.00038 -0.00037 -0.00034 -0.00036 0.00010 0.00012 0.00014 0.00015 0.00018 0.00019 0.00010 0.00012 0.00014 0.00026 0.00031 0.00030 0.00021 0.00026 0.00025 0.00025 0.00030 0.00029 -0.00057 -0.00069 -0.00067 -0.00043 -0.00054 -0.00052 -0.00039 -0.00051 -0.00048 0.00014 -0.00003 0.00009 0.00016 -0.00001 0.00010 0.00014 -0.00003 0.00009 -0.00014 0.00013 -0.00014 -0.00012 0.00025 -0.00006 0.00002 -0.00005 -0.00003 0.00003 0.00002 0.00003 -0.00006 -0.00009 0.00004 0.00000 0.00006 0.00000 0.00001 0.00002 -0.00003 0.00003 0.00003 0.00000 0.00003 0.00001 0.00004 0.00002 -0.00003 0.00029 0.00027 -0.00048 -0.00010 0.00020 -0.00018 -0.00006 -0.00013 0.00006 0.00008 0.00002 0.00005 -0.00008 0.00000 0.00003 0.00012 -0.00022 0.00009 -0.00003 -0.00006 -0.00016 0.00001 0.00008 0.00009 0.00002 -0.00005 0.00009 -0.00002 0.00009 -0.00007 -0.00003 -0.00001 -0.00004 0.00007 0.00001 0.00001 -0.00003 0.00010 -0.00004 -0.00003 -0.00001 0.00002 -0.00005 0.00000 -0.00017 0.00008 0.00001 0.00000 0.00008 -0.00028 0.00003 0.00027 -0.00008 0.00010 -0.00003 0.00128 0.00077 0.00090 -0.00228 -0.00253 -0.00239 -0.00250 -0.00276 -0.00262 -0.00241 -0.00267 -0.00253 0.00100 0.00102 0.00107 0.00085 0.00058 0.00062 0.00086 0.00059 0.00064 0.00087 0.00060 0.00065 0.00014 0.00027 0.00028 0.00015 0.00028 0.00029 0.00009 0.00023 0.00023 0.00015 0.00016 0.00019 0.00025 0.00027 0.00030 0.00023 0.00025 0.00028 0.00011 0.00009 0.00019 0.00003 0.00001 0.00011 0.00003 0.00001 0.00011 -0.00043 -0.00061 -0.00045 -0.00029 -0.00047 -0.00031 -0.00019 -0.00037 -0.00021 0.00069 0.00060 0.00064 0.00081 0.00072 0.00076 0.00062 0.00052 0.00057 3.32155 3.23647 2.99514 3.48434 2.87054 2.95114 2.93164 2.93525 2.93543 2.90875 2.09430 2.09654 2.90034 2.09339 2.08654 2.09168 2.08934 2.09201 2.09032 2.09127 2.09028 2.08999 2.09208 2.08945 2.08528 2.08763 2.07937 2.07761 2.07890 1.77143 1.93558 1.76572 2.07285 1.77381 2.09492 2.10772 1.95156 1.87511 1.92285 1.90380 1.91153 1.89789 2.05197 1.91239 1.88544 1.86722 1.87880 1.85904 1.83294 1.90089 1.87117 1.98446 1.94478 1.92361 1.95693 1.91956 1.93771 1.88225 1.87702 1.88801 1.94327 1.93170 1.93803 1.88199 1.88418 1.88233 1.95515 1.92686 1.94036 1.87065 1.88561 1.88219 1.91313 1.93838 1.92815 1.89144 1.88891 1.90278 1.89824 1.90003 1.90706 1.91946 1.91726 1.92149 1.38780 -0.73799 -3.07845 -1.12112 0.97022 3.06925 -2.94257 -0.85123 1.24780 1.01317 3.10450 -1.07965 -2.76986 1.38173 -0.69944 -0.97825 1.15746 -3.10713 -3.06662 -0.93091 1.08768 1.15177 -2.99570 -0.97711 1.12309 -3.06592 -0.97692 -3.08867 -0.99450 1.09450 -1.01341 1.08077 -3.11342 -1.00804 -3.10109 1.09205 -3.12662 1.06351 -1.02654 1.07281 -1.02024 -3.11029 -1.09707 3.10279 1.01458 1.05646 -1.02687 -3.11507 3.13538 1.05205 -1.03615 1.53884 -2.66799 -0.48132 -0.61983 1.45653 -2.63998 -2.61206 -0.53570 1.65097 -3.11442 -1.02490 1.08875 1.13167 -3.06200 -0.94834 -1.06625 1.02327 3.13692 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000016 0.006387 0.001192 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.804699e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 4 12 7 6 8 9 10 7 13 14 11 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.7578 1.7126 1.585 1.8439 1.5189 1.5617 1.5513 1.5533 1.5534 1.5392 1.1082 1.1094 1.5348 1.1078 1.1041 1.1069 1.1056 1.107 1.1061 1.1066 1.1061 1.106 1.1071 1.1057 1.1035 1.1047 1.1003 1.0994 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 6 6 6 8 8 9 5 5 5 7 7 13 3 3 3 6 6 11 5 5 5 16 16 17 5 5 5 19 19 20 5 5 5 22 22 23 7 7 7 25 25 26 1 1 1 28 28 29 1 1 1 1 1 1 3 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 12 4 12 12 7 8 9 10 9 10 10 7 13 14 13 14 14 6 11 15 11 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 101.479 110.8846 101.1958 118.7714 101.6206 120.0403 120.7671 111.8234 107.4323 110.1664 109.0787 109.52 108.7456 117.5689 109.5701 108.0206 106.9962 107.6421 106.5168 105.0228 108.9218 107.2096 113.6964 111.4229 110.2135 112.1268 109.9774 111.0236 107.8396 107.5493 108.1768 111.3417 110.6808 111.0373 107.8291 107.9553 107.8515 112.0163 110.4036 111.1763 107.181 108.0362 107.8442 109.6142 111.0705 110.47 108.3708 108.2268 109.0168 108.7776 108.8618 109.2508 109.9817 109.8454 110.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 4 12 2 2 2 3 3 3 4 4 4 1 1 1 8 8 8 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 5 5 5 13 13 13 14 14 14 3 3 3 6 6 6 15 15 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 3 3 12 12 12 12 12 12 12 12 12 7 7 7 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 7 7 7 28 29 30 28 29 30 28 29 30 6 11 15 7 13 14 7 13 14 7 13 14 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 3 11 15 3 11 15 3 11 15 25 26 27 25 26 27 25 26 79.4418 -42.3277 -176.4336 -64.1046 55.7344 175.9919 -168.4531 -48.6141 71.6434 58.1886 178.0276 -61.7149 -158.7584 79.1089 -40.1367 -56.0979 66.2847 -178.0611 -175.7538 -53.3713 62.283 65.9418 -171.6756 -56.0214 64.3406 -175.6798 -55.9896 -176.9764 -56.9968 62.6933 -58.0691 61.9105 -178.3993 -57.7647 -177.6889 62.5588 -179.1568 60.919 -58.8332 61.4541 -58.4701 -178.2223 -62.8638 177.7717 58.1206 60.5288 -58.8356 -178.4868 179.642 60.2775 -59.3736 88.1934 -152.8297 -27.5519 -35.497 83.4799 -151.2423 -149.649 -30.6722 94.6056 -178.4827 -58.7568 62.3441 64.7933 -175.4809 -54.3799 -61.1269 58.599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.0565641999999 AuxInfo=1/0/N:11,8,9,10,12,6,7,5,2,4,3,1/E:(2,3,4)/CRV:10.1,12.4/rA:30P4FOO1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s3s6;s5;s5;s5;s7;s1;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.553877 0.000000 1.631309 2.441437 0.000000 1.469037 2.500355 2.591523 0.000000 4.639537 5.611702 3.302150 5.422156 0.000000 3.878134 4.534320 2.314693 4.794883 1.551561 0.000000 2.728514 3.221604 1.465607 3.950037 2.594674 1.531853 0.000000 4.128213 5.418482 3.187899 4.641040 1.538812 2.538827 3.023217 0.000000 5.886854 6.851333 4.446309 6.471746 1.541941 2.502443 3.906224 2.511613 0.000000 5.403351 6.240180 4.242005 6.404700 1.540621 2.534128 3.135861 2.521171 2.511569 0.000000 3.380790 3.130462 2.433480 4.709308 3.845787 2.551431 1.522570 4.519069 5.002393 4.103333 0.000000 1.857628 2.673315 2.845832 2.858166 4.845218 4.485986 3.184974 4.204009 6.303972 5.134354 3.873469 0.000000 3.827580 4.516172 2.223885 4.459114 2.186723 1.116202 2.149850 2.821799 2.673429 3.494274 3.086347 4.836939 0.000000 4.738799 5.131091 3.172418 5.731267 2.185927 1.104826 2.182648 3.495200 2.737120 2.757555 2.577313 5.334025 1.761150 0.000000 2.885427 3.555014 2.115362 4.164060 2.639573 2.203538 1.112250 2.811375 4.145788 2.770035 2.189234 2.647170 3.000580 2.882053 0.000000 3.628865 4.938617 3.034291 4.276826 2.198377 2.923799 2.846672 1.092368 3.473609 2.698528 4.315232 3.306135 3.381048 3.903672 2.291061 0.000000 5.095831 6.451498 4.260203 5.466978 2.191585 3.490769 4.093782 1.094664 2.670607 2.886552 5.571335 5.022546 3.737136 4.337253 3.788240 1.760166 0.000000 3.731573 5.084988 2.827190 3.960459 2.188724 2.688057 3.150224 1.098184 2.871463 3.477445 4.638607 4.221128 2.530605 3.727734 3.217475 1.762488 1.767179 0.000000 6.484243 7.259764 4.941983 7.179719 2.198293 2.738914 4.216945 3.482013 1.094088 2.791023 5.031127 6.948705 2.976957 2.513712 4.568430 4.347768 3.716776 3.849196 0.000000 6.625898 7.701701 5.301706 7.153675 2.192055 3.475499 4.760104 2.785510 1.094977 2.749841 5.925812 6.848470 3.708271 3.738280 4.803688 3.729128 2.498682 3.299507 1.762472 0.000000 5.809659 6.810692 4.380708 6.175385 2.193873 2.776650 4.182824 2.747462 1.095536 3.480437 5.308283 6.496500 2.482812 3.133121 4.592133 3.803859 2.926367 2.675632 1.766434 1.762220 0.000000 4.934580 5.691676 4.007794 6.067246 2.198087 2.800266 2.822138 2.803509 3.483202 1.093445 3.696024 4.382182 3.846038 3.118041 2.139285 2.538931 3.315120 3.748904 3.794979 3.774337 4.350564 0.000000 6.157126 7.125259 5.103471 7.052052 2.187919 3.497727 4.125432 2.759885 2.776356 1.095455 5.171204 5.728274 4.342692 3.769530 3.637428 2.962195 2.696094 3.814282 3.167259 2.563019 3.775041 1.762306 0.000000 6.074809 6.715966 4.792337 7.153613 2.192895 2.797276 3.532715 3.486583 2.751068 1.094568 4.158068 5.907367 3.779093 2.567058 3.360741 3.742712 3.861075 4.340283 2.581411 3.066741 3.779039 1.765023 1.762860 0.000000 4.434779 4.203175 3.375297 5.767766 3.912148 2.742110 2.178850 4.881651 4.940604 3.878057 1.096592 4.734647 3.462423 2.357195 2.672841 4.762011 5.855272 5.170101 4.762606 5.832745 5.402745 3.540348 4.956567 3.657686 0.000000 3.302888 2.749540 2.887301 4.718381 4.656446 3.511241 2.198812 5.132919 5.940513 4.744293 1.095091 3.494661 4.059405 3.628999 2.470775 4.712578 6.175708 5.278981 6.031032 6.801888 6.277322 4.115454 5.757386 4.867516 1.760126 0.000000 3.531209 3.041487 2.559249 4.671653 4.395030 2.906966 2.174491 5.066075 5.347879 4.910038 1.101309 4.466586 3.070060 2.845645 3.089687 5.000419 6.139470 4.974336 5.317062 6.361592 5.464587 4.654013 5.988557 4.913437 1.767555 1.763819 0.000000 2.463938 3.062760 3.782413 3.068790 5.900355 5.569544 4.262445 5.133713 7.340182 6.173337 4.835045 1.101776 5.856063 6.424114 3.739969 4.204096 5.864970 5.085982 8.022566 7.843482 7.490191 5.389236 6.698892 6.969917 5.717962 4.320263 5.354739 0.000000 2.502484 2.825989 3.163667 3.754644 4.924469 4.480305 3.054670 4.577804 6.443970 4.944537 3.419670 1.094606 5.022455 5.157251 2.403431 3.671263 5.430501 4.780106 6.955756 7.015095 6.779400 4.055670 5.607495 5.585173 4.151773 2.842168 4.164367 1.765683 0.000000 2.476407 3.617674 3.093266 3.255622 4.349801 4.347178 3.303422 3.492938 5.787007 4.591569 4.313292 1.097741 4.754305 5.277353 2.567351 2.491961 4.166978 3.641812 6.532900 6.187142 6.027665 3.888976 5.018922 5.491965 5.059115 4.127458 5.003752 1.760594 1.778843 0.000000 1.3902975 0.4436002 0.4081415 -9.93048 -9.91707 -9.89622 -9.89518 -9.88511 -9.88053 -9.88028 -6.48885 -4.70631 -4.70428 -4.70162 -1.15553 -0.98500 -0.92757 -0.76122 -0.71624 -0.69797 -0.63205 -0.62424 -0.62243 -0.58202 -0.53484 -0.49749 -0.48516 -0.45991 -0.43010 -0.42619 -0.41157 -0.40716 -0.40012 -0.39754 -0.38076 -0.37660 -0.37381 -0.35754 -0.35026 -0.34374 -0.33475 -0.32333 -0.31992 -0.31564 -0.30211 -0.29180 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0 0 0 0 0 0 178.0565641999999 AuxInfo=1/0/N:11,8,9,10,12,6,7,5,2,4,3,1/E:(2,3,4)/CRV:10.1,12.4/rA:30P4FOO1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s3s6;s5;s5;s5;s7;s1;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.757762 0.000000 1.712601 2.687172 0.000000 1.585034 2.754720 2.838736 0.000000 4.699969 4.512471 3.315614 5.721530 0.000000 4.032333 4.432823 2.426572 4.876189 1.561705 0.000000 2.810942 3.450941 1.518895 3.395766 2.652014 1.539225 0.000000 4.184207 3.620894 3.145365 5.463972 1.551345 2.578156 3.141769 0.000000 6.040235 5.925643 4.523262 7.135196 1.553291 2.510987 3.949089 2.528770 0.000000 5.338937 4.900661 4.223182 6.076987 1.553384 2.554327 3.203072 2.535764 2.525180 0.000000 3.440016 4.508298 2.484886 3.414360 3.954906 2.573669 1.534822 4.655315 5.054424 4.323141 0.000000 1.843894 2.783573 2.757739 2.972957 5.704513 5.104094 4.225624 4.910754 6.799312 6.651391 4.850732 0.000000 4.125963 4.743898 2.416026 5.126134 2.196951 1.108246 2.143522 2.872812 2.681727 3.510420 2.985065 4.822052 0.000000 4.896484 5.387028 3.331022 5.506289 2.177552 1.109425 2.152932 3.518889 2.733667 2.734130 2.597782 6.057880 1.777112 0.000000 2.884028 3.034269 2.128381 3.315149 2.749446 2.200482 1.107822 3.092316 4.237594 2.814001 2.181268 4.532213 3.040745 2.748677 0.000000 3.415378 2.597745 2.758650 4.633471 2.217230 2.890501 2.878689 1.104128 3.510719 2.790556 4.400901 4.328624 3.327303 3.874290 2.562603 0.000000 5.124275 4.284188 4.227424 6.402621 2.192067 3.534434 4.185503 1.106872 2.741096 2.790499 5.692974 5.766179 3.846672 4.349499 3.997595 1.786916 0.000000 4.094661 3.783209 2.997981 5.534700 2.204467 2.808321 3.406992 1.105604 2.803652 3.509358 4.851267 4.424287 2.660673 3.826986 3.647211 1.782589 1.791935 0.000000 6.645175 6.687389 5.053808 7.582617 2.211302 2.742300 4.231488 3.507654 1.107044 2.793977 5.062388 7.520004 2.980670 2.498529 4.575731 4.386923 3.773064 3.818060 0.000000 6.734326 6.359200 5.344598 7.876908 2.202233 3.491281 4.819885 2.784436 1.106140 2.758906 6.017303 7.461632 3.726458 3.738277 4.928016 3.792995 2.535023 3.177498 1.788561 0.000000 6.042825 6.082447 4.480536 7.257843 2.207144 2.777970 4.214760 2.772887 1.106643 3.502739 5.289231 6.518535 2.483671 3.139316 4.707449 3.811352 3.072876 2.591353 1.790403 1.788493 0.000000 4.778922 4.238433 3.953449 5.342755 2.219192 2.848079 2.922035 2.810053 3.509847 1.106145 4.005310 6.267815 3.886345 3.131584 2.188077 2.611135 3.176320 3.823255 3.819429 3.786454 4.383946 0.000000 6.090355 5.387279 5.077121 6.910870 2.198643 3.521031 4.219294 2.771673 2.769589 1.105961 5.411500 7.304814 4.360563 3.745791 3.757433 3.111059 2.567953 3.799938 3.149012 2.541688 3.783155 1.780294 0.000000 6.017908 5.788118 4.799382 6.592907 2.209306 2.797278 3.547499 3.511483 2.774301 1.107063 4.337852 7.401365 3.774218 2.514133 3.281856 3.823655 3.800328 4.377375 2.584535 3.101195 3.805738 1.790934 1.788604 0.000000 4.404835 5.262076 3.448784 4.248930 4.114040 2.862599 2.171997 5.080239 5.125076 4.159375 1.105691 5.914073 3.489221 2.487477 2.521565 4.893678 6.027915 5.442653 4.933782 6.050888 5.530475 3.865077 5.256482 3.917386 0.000000 3.100983 4.306130 2.732426 2.613015 4.799116 3.527544 2.188857 5.276841 6.022824 5.070313 1.103468 4.591977 3.909436 3.672149 2.526180 4.816320 6.313066 5.467000 6.107602 6.941228 6.250615 4.551892 6.122605 5.171138 1.791439 0.000000 3.875952 5.160994 2.753380 3.972789 4.334147 2.794446 2.182203 5.064073 5.184541 4.969334 1.104721 4.945039 2.814872 2.736862 3.100303 4.973470 6.133654 5.050608 5.127814 6.233557 5.222968 4.841441 6.053173 4.929376 1.790829 1.797909 0.000000 2.432462 2.989640 3.713599 3.226533 6.580576 6.079825 5.109613 5.667832 7.733288 7.414822 5.706636 1.100334 5.874796 7.041154 5.254095 4.967700 6.427017 5.245241 8.493769 8.325175 7.492050 6.932283 8.005089 8.215382 6.743104 5.303672 5.887629 0.000000 2.432977 2.913802 2.839392 3.843864 5.296692 4.908207 4.332652 4.332448 6.247912 6.378847 5.211995 1.099410 4.526469 5.940609 4.670525 3.899681 5.099072 3.689562 7.063209 6.829580 5.875036 6.136241 6.927791 7.197140 6.245349 5.166839 5.267571 1.801724 0.000000 2.438818 3.757226 3.050555 3.257512 6.162876 5.332983 4.484360 5.560341 7.153482 7.199663 4.827170 1.100122 4.901981 6.187040 4.993281 5.103834 6.490180 4.985784 7.777447 7.920118 6.779407 6.879689 7.942929 7.841294 5.929398 4.553711 4.699622 1.800804 1.802797 0.000000 1.2591977 0.4415370 0.3946532 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= 162 162 162 162 162 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6328 NPrTT= 30686 LenC2= 5933 LenP2D= 19308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.73D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 30 MxSgA2= 30. 1 Closed 1 0 1 -905.812058724475 -905.705128058850 0.106930665625 -906.141410408755 -0.436282349905 -906.280934531210 -0.139524122454 -906.369052134418 -0.088117603209 -906.373085442517 -0.004033308099 -906.374729972294 -0.001644529777 -906.374825476677 -0.000095504383 -906.374827958079 -0.000002481402 -906.374730398205 0.000097559874 -906.374730558388 -0.000000160183 -906.374731069895 -0.000000511507 -906.374731293193 -0.000000223298 -906.374731309122 -0.000000015929 -906.374731309818 -0.000000000696 -906.374731309972 -0.000000000154 -906.374731309948 0.000000000024 -906.374731310 17 9.037212697032e+02 -4.013242832795e+03 1.263266163631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 402653184 MDV= 311014704 LenX= 311014704 LenY= 310987367 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.17781941e+00 -3.33855084e-01 -1.96330744e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 15 9 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 1 -0.060118268 0.045060682 -0.079375816 0.076096470 -0.101074346 -0.016119169 -0.025528759 -0.003118319 0.009472901 0.036864372 0.077462845 0.092964764 -0.002889570 -0.002917089 0.001469883 -0.009658236 -0.001865410 0.004677959 -0.012413678 -0.010511904 0.004450517 0.000323704 0.001331049 0.006484775 0.000373913 0.001572084 0.000465277 -0.002358843 0.000701584 0.000880971 0.002902401 -0.008870638 -0.003496871 0.002897235 0.006091148 -0.006882177 0.001155477 0.000624389 -0.006763611 -0.001950723 -0.001205757 -0.004091892 -0.000875850 -0.002427908 0.002132943 0.006403829 0.001428689 -0.006857856 -0.005876365 0.004504762 -0.002234309 0.001558389 0.000108581 0.004321110 -0.002487866 -0.007909594 -0.001183588 -0.004360264 0.005497167 -0.003074941 0.002586846 0.000954246 0.006694693 0.006827859 0.000424979 -0.005289391 -0.003883410 0.005720732 -0.001704596 -0.003507194 -0.007208734 -0.000213068 -0.005018571 -0.000860832 -0.003446040 0.006389632 0.001603593 -0.003105584 -0.001219269 0.001106870 0.002965368 0.002304669 -0.001491583 0.004380951 -0.001062080 -0.005745694 -0.000755075 -0.003475849 0.001014410 0.003231872 0.101074346 0.022716313 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -906.428072475483 -906.428085779868 -0.000013304385 -906.428083636248 0.000002143620 -906.428086066004 -0.000002429756 -906.428086112253 -0.000000046249 -906.428086129389 -0.000000017136 -906.428086129876 -0.000000000487 -906.428086129898 -0.000000000022 -906.428086129895 0.000000000003 -906.428086130 9 9.024918204773e+02 -3.961233714913e+03 1.238491637829e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 402653184 MDV= 311014704 LenX= 311014704 LenY= 310987367 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 -76.509257 -24.260371 -18.801498 -18.756771 -9.971012 -9.936427 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431.356850 9.024918204773D+02 PT5265.500S 2017-09-18T20:37:21.000+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 P F 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 H 1.416431 -0.379562 -0.548675 -0.608621 0.317025 -0.457344 0.054050 -0.732175 -0.742633 -0.732192 -0.731591 -0.992599 0.249192 0.198252 0.205558 0.189343 0.219485 0.248831 0.213530 0.215339 0.223288 0.203484 0.220924 0.217787 0.225937 0.219975 0.250680 0.295464 0.265163 0.275656 0.00000 -9.93643 -9.91450 -9.89852 -9.89072 -9.88169 -9.88127 -9.87296 -6.48004 -4.69752 -4.69660 -4.69407 -1.06673 -0.95436 -0.89264 -0.75096 -0.71505 -0.69211 -0.62157 -0.61432 -0.60942 -0.56947 -0.52219 -0.48085 -0.46340 -0.43323 -0.41772 -0.41103 -0.40652 -0.39963 -0.39210 -0.37892 -0.36817 -0.36399 -0.35791 -0.34537 -0.34115 -0.33213 -0.32731 -0.31796 -0.31556 -0.31288 -0.30089 -0.28198 -0.27764 -0.27365 -0.26893 -0.25107 -0.24408 -0.05515 -0.01305 0.02567 0.04822 0.07378 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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 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 -76.50926 -24.26037 -18.80150 -18.75677 -9.97101 -9.93643 -9.91450 -9.89852 -9.89072 -9.88169 -9.88127 -9.87296 -6.48004 -4.69752 -4.69660 -4.69407 -1.06673 -0.95436 -0.89264 -0.75096 -0.71505 -0.69211 -0.62157 -0.61432 -0.60942 -0.56947 -0.52219 -0.48085 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1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 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|30 H 1S|2S 0.74231 1.22723 0.95462 1.02657 1.07190 0.23809 1.82896 1.83224 1.82729 0.16560 0.16397 0.16594 0.54692 0.59800 0.52465 0.23930 0.21526 0.28994 1.13106 0.86138 1.01617 0.96141 1.34046 1.31841 1.23240 0.53211 0.52092 0.49067 1.13247 0.85933 0.93880 0.97329 1.05703 1.15294 1.17824 0.36585 0.41793 0.48512 1.13274 0.85904 0.96783 1.01261 1.09564 1.05555 1.15553 0.44368 0.40380 0.48384 1.17442 0.81408 0.72769 0.47271 0.84973 0.85335 0.84754 0.00133 -0.01105 -0.02357 1.17432 0.81410 0.72527 0.64895 0.85845 0.90995 0.88983 0.06003 0.17334 0.16569 1.17455 0.81399 0.75142 0.55464 0.81211 0.74980 0.94349 0.02779 0.00251 0.12771 1.17426 0.81427 0.72396 0.70637 0.91776 0.86958 0.91629 0.19386 0.15822 0.23299 1.17428 0.81425 0.72511 0.70583 0.88325 0.91363 0.89933 0.17521 0.22694 0.20120 1.17428 0.81427 0.72465 0.70228 0.91090 0.90211 0.88527 0.22801 0.20660 0.16869 1.17423 0.81430 0.72525 0.70488 0.93031 0.86931 0.92129 0.23072 0.13950 0.20912 1.17413 0.81437 0.71890 0.82107 0.94919 0.89220 0.92920 0.21966 0.19130 0.21046 0.50928 0.26362 0.51130 0.29440 0.51713 0.26002 0.51129 0.24870 0.51093 0.28929 0.51128 0.28139 0.51134 0.28226 0.51075 0.27644 0.51107 0.27759 0.51254 0.27602 0.51051 0.27398 0.51124 0.28187 0.50772 0.27780 0.50600 0.22775 0.50853 0.26860 0.49875 0.22039 0.49860 0.21854 0.49928 0.22156 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 P F 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 H 1.341212 -0.404984 -0.560994 -0.610259 0.293765 -0.419926 0.041970 -0.707566 -0.719029 -0.717058 -0.718897 -0.920473 0.227101 0.194301 0.222847 0.240006 0.199786 0.207329 0.206406 0.212814 0.211336 0.211447 0.215507 0.206885 0.214477 0.266251 0.222871 0.280857 0.282863 0.279153 0.00000 -6.18146096e-01 4.15670697e-01 1.13982212e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5712 1.0565 2.8971 3.4610 -84.5070 -79.0354 -88.3517 10.6321 8.8457 1.0813 -0.5423 4.9293 -4.3870 10.6321 8.8457 1.0813 -17.1217 2.2114 109.5554 1.9486 39.4665 53.5006 -13.0443 -2.7312 38.1862 -1.1363 -2801.7849 -805.5057 -563.1926 35.6230 141.4943 -66.0774 48.4990 78.1626 53.8368 -569.4841 -575.4833 -239.9451 -18.3151 24.7093 -36.8118 0 -906.4280861 2.872E-9 2.243E-5 -0.4031924,3.6648443,-3.2616519,7.9046844,6.5765433,0.8038871 C01 [X(C8H18F1O2P1)] -0.6181461 0.4156707 1.1398221 @ 0.000021321 -0.000050520 -0.000091406 0.000016281 0.000021529 0.000005618 0.000024682 0.000030731 0.000063202 -0.000024843 0.000083366 0.000033742 -0.000013512 -0.000022292 0.000009841 -0.000020126 0.000018816 -0.000029052 -0.000034681 -0.000063856 -0.000046441 -0.000011614 -0.000001444 -0.000012081 0.000015204 -0.000007563 -0.000012682 0.000015567 0.000013256 0.000012976 -0.000008456 -0.000004771 0.000009803 -0.000005123 -0.000052873 -0.000005928 0.000013092 -0.000003869 0.000010260 0.000001382 -0.000006188 0.000006725 -0.000000110 0.000008008 0.000026688 0.000019938 -0.000012396 0.000000247 -0.000003501 0.000010062 0.000011146 0.000010156 0.000010208 0.000017287 0.000005138 0.000001309 0.000004691 -0.000003163 0.000008722 0.000001892 0.000001923 0.000010020 0.000012747 -0.000014752 0.000003877 -0.000000641 -0.000011790 0.000009203 0.000000653 -0.000010811 -0.000003818 0.000009792 0.000001745 0.000000341 -0.000003216 0.000008265 0.000002440 -0.000010113 -0.000003931 -0.000006368 0.000002815 0.000008668 -0.000010680 -0.000023926 0.000004086 0.000008615 -0.000006102 -0.000001037 0.000006136 0.000001466 178.0565641999999 AuxInfo=1/0/N:11,8,9,10,12,6,7,5,2,4,3,1/E:(2,3,4)/CRV:10.1,12.4/rA:30P4FOO1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s3s6;s5;s5;s5;s7;s1;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000182003 EM64L-G09RevD.01 18-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H18FO2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.0565641999999 0 1 AuxInfo=1/0/N:11,8,9,10,12,6,7,5,2,4,3,1/E:(2,3,4)/CRV:10.1,12.4/rA:30P4FOO1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s3s6;s5;s5;s5;s7;s1;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24281.inp" -scrdir="/scratch/" chk=000182003-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 000182003 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 19 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 1 30.9737634 18.9984033 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 1.0078250 1 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000255 0.000069 0.089687 0.031161 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.357995e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 913.8222154581 164 372 164 53 53 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 30 30 30 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 0 178.0565641999999 AuxInfo=1/0/N:11,8,9,10,12,6,7,5,2,4,3,1/E:(2,3,4)/CRV:10.1,12.4/rA:30P4FOO1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s3s6;s5;s5;s5;s7;s1;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.757761 0.000000 1.712600 2.687172 0.000000 1.585034 2.754721 2.838737 0.000000 4.699968 4.512470 3.315613 5.721530 0.000000 4.032332 4.432822 2.426572 4.876189 1.561704 0.000000 2.810942 3.450941 1.518895 3.395767 2.652014 1.539224 0.000000 4.184207 3.620893 3.145365 5.463973 1.551344 2.578156 3.141769 0.000000 6.040235 5.925642 4.523262 7.135197 1.553291 2.510988 3.949089 2.528770 0.000000 5.338937 4.900660 4.223182 6.076987 1.553384 2.554327 3.203072 2.535764 2.525180 0.000000 3.440016 4.508297 2.484885 3.414360 3.954905 2.573668 1.534822 4.655314 5.054424 4.323141 0.000000 1.843894 2.783572 2.757739 2.972957 5.704512 5.104094 4.225624 4.910754 6.799311 6.651391 4.850732 0.000000 4.125963 4.743898 2.416027 5.126134 2.196951 1.108246 2.143522 2.872812 2.681727 3.510421 2.985064 4.822052 0.000000 4.896484 5.387028 3.331022 5.506289 2.177552 1.109425 2.152932 3.518889 2.733667 2.734131 2.597782 6.057880 1.777112 0.000000 2.884027 3.034269 2.128380 3.315149 2.749445 2.200481 1.107822 3.092316 4.237594 2.814001 2.181267 4.532213 3.040745 2.748676 0.000000 3.415378 2.597744 2.758650 4.633471 2.217230 2.890501 2.878689 1.104129 3.510719 2.790557 4.400900 4.328624 3.327303 3.874290 2.562603 0.000000 5.124275 4.284188 4.227424 6.402622 2.192067 3.534434 4.185503 1.106872 2.741096 2.790499 5.692973 5.766179 3.846672 4.349499 3.997595 1.786916 0.000000 4.094660 3.783208 2.997981 5.534700 2.204466 2.808321 3.406992 1.105603 2.803651 3.509357 4.851266 4.424287 2.660674 3.826986 3.647211 1.782588 1.791935 0.000000 6.645174 6.687388 5.053807 7.582616 2.211303 2.742299 4.231487 3.507653 1.107045 2.793977 5.062387 7.520004 2.980669 2.498528 4.575731 4.386923 3.773064 3.818060 0.000000 6.734325 6.359200 5.344597 7.876907 2.202233 3.491281 4.819885 2.784435 1.106139 2.758906 6.017302 7.461631 3.726458 3.738277 4.928016 3.792995 2.535023 3.177498 1.788561 0.000000 6.042824 6.082447 4.480536 7.257843 2.207144 2.777970 4.214759 2.772887 1.106643 3.502739 5.289230 6.518535 2.483670 3.139315 4.707449 3.811352 3.072876 2.591353 1.790402 1.788492 0.000000 4.778922 4.238433 3.953448 5.342755 2.219192 2.848079 2.922035 2.810053 3.509847 1.106145 4.005309 6.267814 3.886345 3.131584 2.188077 2.611135 3.176320 3.823255 3.819429 3.786454 4.383946 0.000000 6.090354 5.387279 5.077120 6.910870 2.198643 3.521030 4.219293 2.771673 2.769588 1.105960 5.411498 7.304813 4.360563 3.745790 3.757432 3.111059 2.567953 3.799938 3.149012 2.541688 3.783155 1.780293 0.000000 6.017908 5.788117 4.799382 6.592907 2.209306 2.797278 3.547499 3.511483 2.774300 1.107064 4.337852 7.401365 3.774218 2.514133 3.281856 3.823655 3.800329 4.377375 2.584535 3.101195 3.805737 1.790934 1.788604 0.000000 4.404834 5.262075 3.448783 4.248929 4.114039 2.862599 2.171996 5.080239 5.125076 4.159375 1.105690 5.914072 3.489221 2.487478 2.521564 4.893678 6.027915 5.442652 4.933781 6.050888 5.530474 3.865077 5.256481 3.917386 0.000000 3.100982 4.306130 2.732425 2.613015 4.799115 3.527543 2.188857 5.276841 6.022824 5.070313 1.103468 4.591977 3.909436 3.672149 2.526179 4.816320 6.313066 5.466999 6.107601 6.941227 6.250615 4.551893 6.122604 5.171138 1.791439 0.000000 3.875953 5.160994 2.753381 3.972790 4.334147 2.794446 2.182204 5.064074 5.184542 4.969335 1.104722 4.945039 2.814872 2.736862 3.100303 4.973471 6.133655 5.050608 5.127813 6.233556 5.222968 4.841442 6.053173 4.929377 1.790829 1.797909 0.000000 2.432462 2.989640 3.713598 3.226532 6.580575 6.079825 5.109613 5.667832 7.733288 7.414822 5.706635 1.100334 5.874796 7.041154 5.254095 4.967700 6.427017 5.245241 8.493768 8.325174 7.492049 6.932282 8.005088 8.215382 6.743103 5.303672 5.887630 0.000000 2.432977 2.913802 2.839391 3.843864 5.296691 4.908206 4.332652 4.332448 6.247912 6.378846 5.211994 1.099410 4.526469 5.940608 4.670524 3.899681 5.099072 3.689561 7.063208 6.829579 5.875036 6.136240 6.927790 7.197139 6.245348 5.166838 5.267571 1.801724 0.000000 2.438818 3.757226 3.050555 3.257513 6.162876 5.332983 4.484360 5.560342 7.153482 7.199664 4.827170 1.100122 4.901981 6.187040 4.993281 5.103834 6.490180 4.985784 7.777446 7.920118 6.779407 6.879689 7.942929 7.841294 5.929398 4.553711 4.699622 1.800804 1.802797 0.000000 C8H18FO2P 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 0 178.0565641999999 AuxInfo=1/0/N:11,8,9,10,12,6,7,5,2,4,3,1/E:(2,3,4)/CRV:10.1,12.4/rA:30P4FOO1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s3s6;s5;s5;s5;s7;s1;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2591978 0.4415371 0.3946533 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= 6328 NPrTT= 30686 LenC2= 5933 LenP2D= 19308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.73D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -905.867617140335 -906.006624820850 -0.139007680515 -905.807988166104 0.198636654746 -905.653375521180 0.154612644924 -906.417830413892 -0.764454892711 -906.422913952436 -0.005083538545 -906.427402302512 -0.004488350076 -906.427955712772 -0.000553410260 -906.428018864191 -0.000063151419 -906.428026364838 -0.000007500647 -906.428083567379 -0.000057202541 -906.428082972537 0.000000594842 -906.428083874150 -0.000000901613 -906.428084021408 -0.000000147258 -906.428084046666 -0.000000025258 -906.428084048093 -0.000000001427 -906.428084048253 -0.000000000161 -906.428084048255 -0.000000000002 -906.428084048265 -0.000000000010 -906.428084048 19 9.024917866884e+02 -3.961233824078e+03 1.238491737884e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884737. IVT= 101542 IEndB= 101542 NGot= 402653184 MDV= 311014428 LenX= 311014428 LenY= 310987091 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= 13530 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93791968. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.33D-15 1.08D-09 XBig12= 1.30D+02 3.52D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.33D-15 1.08D-09 XBig12= 3.30D+01 1.40D+00. 90 vectors produced by pass 2 Test12= 6.33D-15 1.08D-09 XBig12= 9.90D-02 4.93D-02. 90 vectors produced by pass 3 Test12= 6.33D-15 1.08D-09 XBig12= 2.91D-05 4.96D-04. 42 vectors produced by pass 4 Test12= 6.33D-15 1.08D-09 XBig12= 2.08D-09 3.83D-06. 5 vectors produced by pass 5 Test12= 6.33D-15 1.08D-09 XBig12= 7.01D-14 4.93D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 407 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.310 -1.239 114.868 -0.643 4.387 100.956 199.650 9.483 195.371 10.917 10.505 178.459 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1239.200S 2017-09-18T20:42:38.000+02:00 -76.50927 -24.26038 -18.80150 -18.75678 -9.97100 -9.93644 -9.91449 -9.89851 -9.89071 -9.88168 -9.88127 -9.87296 -6.48005 -4.69753 -4.69660 -4.69407 -1.06674 -0.95436 -0.89264 -0.75095 -0.71505 -0.69211 -0.62156 -0.61433 -0.60941 -0.56946 -0.52219 -0.48084 -0.46339 -0.43323 -0.41772 -0.41103 -0.40652 -0.39963 -0.39210 -0.37892 -0.36816 -0.36399 -0.35790 -0.34537 -0.34115 -0.33213 -0.32732 -0.31796 -0.31556 -0.31287 -0.30089 -0.28197 -0.27763 -0.27365 -0.26893 -0.25107 -0.24408 -0.05515 -0.01304 0.02568 0.04821 0.07378 0.08126 0.09548 0.10419 0.10483 0.11577 0.12133 0.12882 0.13506 0.13775 0.14767 0.15281 0.15741 0.16289 0.16794 0.17204 0.17523 0.17997 0.19601 0.20315 0.21402 0.22031 0.22669 0.23065 0.23733 0.24047 0.25585 0.25848 0.26378 0.28296 0.28438 0.29409 0.31086 0.33192 0.33527 0.34937 0.36597 0.38133 0.38799 0.39270 0.40542 0.41841 0.43279 0.46929 0.47690 0.47785 0.49759 0.52611 0.54123 0.54371 0.58021 0.60243 0.64821 0.67821 0.71708 0.73385 0.76037 0.79921 0.81354 0.84701 0.86566 0.88576 0.91062 0.92640 0.94746 0.95970 0.96530 0.99745 1.00858 1.02007 1.03363 1.04898 1.06181 1.06378 1.08266 1.09189 1.11962 1.13211 1.14825 1.16047 1.16688 1.22864 1.25403 1.27611 1.28709 1.30381 1.31539 1.41884 1.47607 1.60086 1.82126 4.60978 4.69386 4.72372 6.16838 22.45935 22.53663 22.55245 22.63302 22.64444 22.65068 22.66086 22.69064 41.45167 41.48912 52.90619 166.51859 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 P F 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 H 1.341122 -0.404950 -0.560975 -0.610242 0.293772 -0.419867 0.042063 -0.707545 -0.719107 -0.716964 -0.719008 -0.920477 0.227092 0.194263 0.222845 0.240004 0.199786 0.207330 0.206420 0.212808 0.211357 0.211444 0.215484 0.206844 0.214469 0.266274 0.222857 0.280849 0.282891 0.279163 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 P F O O C C C C C C C C 1.341122 -0.404950 -0.560975 -0.610242 0.293772 0.001488 0.264908 -0.060425 -0.088523 -0.083193 -0.015407 -0.077575 0.00000 -6.38772116e-01 -1.89030827e-01 -1.18766964e+00 1.34310267e+02 -1.23920331e+00 1.14867997e+02 -6.42780422e-01 4.38717810e+00 1.00956114e+02 -17.1718 -3.9879 -0.0018 -0.0017 -0.0015 7.3622 20.5838 26.2723 61.7332 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2797 25.6413 61.6920 78.9876 122.7892 137.1431 164.1697 191.0652 196.5022 213.7045 233.1061 243.3719 253.3770 260.6744 276.0855 303.6000 324.4624 330.0666 356.3200 379.2054 396.6199 430.8422 467.0384 517.8835 603.4802 661.1086 731.4207 734.2979 854.8925 867.3150 882.7088 923.8831 928.1823 939.4910 945.0026 953.1763 972.9027 1001.7139 1012.2896 1050.4446 1079.7282 1097.0018 1134.4762 1178.9095 1216.1045 1255.9903 1281.9809 1296.3793 1328.8288 1352.8697 1355.4221 1375.2400 1378.4717 1391.7986 1402.9876 1433.3088 1433.8971 1434.8437 1457.8987 1462.4225 1465.5380 1466.6078 1481.5156 1483.2906 1486.6510 1493.7657 2963.1161 2966.2973 2970.5122 2976.3644 2985.7024 3002.4747 3031.0511 3032.3402 3057.4997 3062.0062 3062.9419 3063.7566 3070.9781 3083.4617 3084.1549 3098.2107 3151.7180 3157.8732 3.4683 3.8527 4.6658 3.4777 3.4357 1.0580 3.3267 1.1133 3.5331 2.2615 1.2291 1.8853 1.1087 1.6971 2.9273 3.0230 4.5472 2.4929 3.0012 3.4073 1.8823 3.0157 2.5435 3.1143 7.3287 5.3050 6.1314 3.2721 4.6560 1.8569 2.2981 1.6817 1.5955 1.2145 1.5359 1.9630 1.3634 1.4919 1.4126 1.5886 5.8100 2.1355 1.8002 1.6027 2.4618 2.9136 1.7480 1.3926 1.2414 1.3647 1.3232 1.2119 1.2010 1.2116 1.2062 1.0487 1.0437 1.0750 1.0496 1.0491 1.0475 1.0525 1.0507 1.0564 1.0597 1.0609 1.0351 1.0374 1.0509 1.0425 1.0366 1.0861 1.0318 1.1001 1.1001 1.0997 1.0989 1.0992 1.0981 1.0989 1.0986 1.1014 1.1021 1.1026 0.0006 0.0015 0.0105 0.0128 0.0305 0.0117 0.0528 0.0239 0.0804 0.0609 0.0393 0.0658 0.0419 0.0679 0.1315 0.1642 0.2820 0.1600 0.2245 0.2887 0.1745 0.3298 0.3269 0.4921 1.5725 1.3661 1.9326 1.0395 2.0049 0.8230 1.0550 0.8457 0.8099 0.6316 0.8081 1.0508 0.7603 0.8820 0.8528 1.0328 3.9908 1.5141 1.3651 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