Gaussian 09 GINC-KIMIK2065 CBGUSER 000265025 EM64L-G09RevD.01 5-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 216.1099999999999 0 1 AuxInfo=1/0/N:11,15,13,9,10,16,12,14,8,6,7,5,3,2,4,1/CRV:2.3,6.3,8.3,10.2,11.2,15.1/rA:28OOOO1NN2N2NCCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;s5;;;s2;s1s9;s9;s1s5s11;s3s10;s4s5s7;s6;s7s8s15;s9;s10;s11;s11;s12;s13;s13;s2;s3;s15;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31638.inp" -scrdir="/scratch/" chk=000265025.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 000265025 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 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 (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 2 2 3 3 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 15 15 10 12 9 24 13 25 14 6 12 14 15 14 16 16 27 28 10 11 17 13 18 12 19 20 21 22 23 16 26 1.4569 1.43 1.4289 0.991 1.4337 0.9784 1.2049 1.3332 1.512 1.4987 1.3236 1.3943 1.35 1.3728 1.0123 1.0032 1.5572 1.5379 1.1099 1.5345 1.1091 1.5305 1.1037 1.1124 1.1201 1.1104 1.1031 1.4653 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 13 6 6 12 5 14 16 16 27 2 2 2 10 10 11 1 1 1 9 9 13 9 9 9 12 12 19 1 1 1 5 5 11 3 3 3 10 10 22 4 4 5 6 6 16 7 7 8 1 2 3 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 12 24 25 12 14 14 15 16 27 28 28 10 11 17 11 17 17 9 13 18 13 18 18 12 19 20 19 20 20 5 11 21 11 21 21 10 22 23 22 23 23 5 7 7 16 26 26 8 15 15 110.6239 110.6384 110.7711 117.2022 123.2091 119.3926 119.0931 120.0245 119.9919 121.6754 117.921 113.3475 105.531 108.0798 105.2985 111.4705 113.0411 106.992 104.4893 105.9824 114.5334 111.6018 112.4471 105.3441 112.0934 109.3336 113.4258 111.0151 105.6736 107.5727 107.6441 104.9963 112.6956 107.0497 116.3111 109.1763 103.5335 111.0906 111.8013 111.5532 109.4192 117.0078 127.1709 115.813 121.0094 117.6032 121.3872 118.0475 120.8386 121.1079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 12 12 12 10 10 10 24 24 24 25 25 25 12 14 6 6 6 14 14 14 6 6 12 12 5 5 16 16 14 14 27 27 28 28 2 2 2 11 11 11 17 17 17 2 2 2 10 10 10 17 17 17 1 1 1 9 9 9 18 18 18 9 9 9 19 19 19 20 20 20 6 6 26 26 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 10 10 10 12 12 12 9 9 9 13 13 13 6 6 12 12 12 12 12 12 14 14 14 14 15 15 14 14 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 9 13 18 5 11 21 10 11 17 10 22 23 15 15 1 11 21 1 11 21 4 7 4 7 16 26 4 5 8 15 7 15 7 15 1 13 18 1 13 18 1 13 18 12 19 20 12 19 20 12 19 20 3 22 23 3 22 23 3 22 23 1 5 21 1 5 21 1 5 21 7 8 7 8 -12.5194 -134.3499 106.6871 -101.2568 20.4404 144.9627 -52.6215 -167.3443 71.4542 75.2396 -165.5417 -48.1962 -175.6789 -0.8072 67.0262 -51.4682 179.4233 -108.0497 133.4559 4.3474 178.8456 -0.1797 -6.3896 174.5851 1.2526 -178.8974 -178.2153 0.6949 178.8352 -0.2838 2.8337 -178.0498 175.315 -5.5684 -115.1959 0.0851 129.2947 -0.3343 114.9467 -115.8437 122.5957 -122.1233 7.0864 132.0207 -104.1783 12.6559 11.858 135.659 -107.5067 -110.0601 13.7409 130.5752 -173.9455 72.1034 -50.7848 69.3272 -44.6238 -167.512 -59.4601 -173.4111 63.7007 -19.7553 98.6973 -137.1544 -142.7078 -24.2552 99.8931 98.4857 -143.0617 -18.9134 -0.7432 -179.8351 179.4125 0.3206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6548 LenP2D= 21926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.20D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00306 0.00503 0.00709 0.00886 0.00948 0.01256 0.01594 0.01753 0.01860 0.01984 0.02050 0.02085 0.02335 0.03120 0.03549 0.04383 0.04579 0.04900 0.05114 0.05695 0.05850 0.06208 0.06421 0.06623 0.06992 0.07200 0.08259 0.08527 0.08959 0.11531 0.12789 0.14221 0.15371 0.16000 0.16014 0.16030 0.16413 0.16665 0.18492 0.19706 0.21431 0.22746 0.23122 0.24356 0.24782 0.25049 0.25227 0.26280 0.27727 0.28390 0.28655 0.29744 0.31296 0.31931 0.32444 0.32560 0.32630 0.32751 0.33343 0.33373 0.34595 0.35427 0.35597 0.37366 0.38744 0.40738 0.42150 0.44564 0.45672 0.47307 0.49414 0.50563 0.51896 0.52480 0.56293 0.58746 0.91160 RFO step: Lambda=-1.34195064D-07. 1 2 3 0.00164251 0.00000121 0.00000000 0.00000088 0.00000016 0.00000016 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.81076 2.77087 2.76661 1.88726 2.80369 1.86987 2.37220 2.58055 2.81622 2.78011 2.51518 2.64004 2.53964 2.59430 1.92710 1.92095 2.96470 2.92738 2.09157 2.90170 2.09635 2.91072 2.07887 2.08393 2.07674 2.07727 2.08922 2.75576 2.06588 1.88650 1.87586 1.91448 2.02093 2.17079 2.08981 2.05129 2.09108 2.05533 2.13392 2.09394 1.98624 1.87856 1.92328 1.82547 1.90453 1.94412 1.86703 1.86486 1.89260 1.98245 1.91861 1.93431 1.85086 1.97211 1.86958 1.96289 1.90505 1.90010 1.92943 1.84717 1.86423 1.97621 1.83143 2.01324 1.91508 1.83471 1.93999 1.92281 1.93622 1.91255 2.08310 2.18225 2.01780 2.10567 2.02986 2.14765 2.06110 2.12959 2.09249 -0.39177 -2.52063 1.67672 -1.62033 0.52582 2.67971 -0.91000 -2.92434 1.23569 1.28051 -2.93543 -0.86763 -3.07228 0.00711 1.26617 -0.80300 -3.01314 -1.81631 2.39771 0.18757 3.11731 -0.01612 -0.08879 3.06097 0.00769 -3.13728 -3.12321 0.00970 -3.13769 0.00400 0.00152 -3.14017 3.14142 -0.00027 -1.94563 0.10758 2.28605 0.09974 2.15295 -1.95176 2.18163 -2.04834 0.13013 2.32704 -1.79821 0.29420 0.20898 2.36691 -1.82386 -1.84602 0.31192 2.40433 3.06668 1.05479 -1.06615 1.01221 -0.99968 -3.12062 -1.15781 3.11349 0.99255 -0.45088 1.66531 -2.50764 -2.61459 -0.49839 1.61184 1.55790 -2.60909 -0.49886 -0.01382 3.12787 3.13138 -0.01011 -0.00008 -0.00007 0.00004 0.00004 0.00008 -0.00003 0.00013 -0.00001 -0.00002 -0.00003 0.00006 -0.00010 0.00007 -0.00001 -0.00002 -0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00004 0.00000 0.00004 0.00001 0.00003 -0.00003 0.00000 0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 0.00001 0.00005 0.00005 -0.00001 0.00001 0.00002 0.00004 -0.00002 0.00005 -0.00007 0.00002 0.00004 -0.00003 -0.00006 -0.00003 0.00005 0.00000 -0.00002 0.00002 0.00009 0.00002 -0.00006 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00008 0.00007 0.00005 -0.00007 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00005 -0.00001 -0.00013 0.00002 0.00005 0.00013 -0.00007 0.00009 -0.00002 0.00004 0.00002 -0.00006 0.00006 0.00005 -0.00005 -0.00006 -0.00005 0.00005 0.00007 -0.00006 -0.00022 0.00015 0.00002 0.00004 0.00008 0.00002 -0.00003 -0.00013 0.00007 -0.00002 -0.00003 -0.00004 0.00007 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00001 -0.00065 -0.00071 -0.00068 0.00001 0.00019 0.00008 -0.00044 -0.00044 -0.00051 -0.00004 -0.00014 -0.00017 0.00037 -0.00010 -0.00018 -0.00024 -0.00040 0.00028 0.00022 0.00006 0.00012 0.00024 -0.00037 -0.00025 -0.00011 -0.00001 -0.00003 -0.00015 0.00009 -0.00004 -0.00011 0.00002 -0.00003 0.00010 0.00083 0.00092 0.00089 0.00081 0.00090 0.00087 0.00100 0.00108 0.00105 -0.00073 -0.00073 -0.00067 -0.00069 -0.00069 -0.00063 -0.00082 -0.00082 -0.00076 -0.00033 -0.00033 -0.00027 -0.00033 -0.00032 -0.00026 -0.00034 -0.00033 -0.00027 0.00035 0.00047 0.00065 0.00028 0.00041 0.00058 0.00029 0.00042 0.00059 0.00019 0.00006 0.00008 -0.00005 -0.00021 -0.00008 0.00013 0.00001 0.00004 -0.00003 0.00013 -0.00006 -0.00017 0.00003 0.00009 -0.00020 0.00008 -0.00002 0.00000 -0.00001 -0.00014 -0.00008 0.00003 -0.00002 0.00007 0.00009 -0.00001 -0.00003 0.00001 0.00003 -0.00003 -0.00009 0.00000 0.00001 -0.00015 0.00006 -0.00017 0.00005 0.00012 -0.00002 0.00008 -0.00008 -0.00003 0.00011 -0.00005 -0.00017 -0.00010 0.00009 0.00015 0.00009 -0.00006 -0.00008 0.00010 -0.00002 0.00000 0.00006 0.00002 -0.00013 0.00009 -0.00017 0.00009 0.00012 -0.00025 0.00004 0.00020 -0.00032 0.00020 0.00013 0.00009 -0.00002 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0.00001 -0.00007 0.00013 -0.00013 -0.00002 0.00012 -0.00001 0.00008 -0.00011 -0.00002 0.00013 -0.00010 -0.00018 -0.00023 0.00011 0.00020 0.00022 -0.00013 0.00001 0.00008 0.00003 0.00002 0.00000 0.00008 -0.00008 0.00003 -0.00023 0.00004 0.00017 -0.00018 -0.00002 -0.00002 -0.00017 0.00022 0.00016 0.00017 0.00000 -0.00010 -0.00017 0.00010 -0.00001 -0.00005 0.00003 0.00002 -0.00002 -0.00015 0.00017 -0.00007 -0.00005 0.00012 -0.00140 -0.00136 -0.00140 0.00048 0.00015 0.00032 -0.00178 -0.00175 -0.00177 -0.00001 -0.00013 -0.00019 0.00036 -0.00018 -0.00135 -0.00109 -0.00134 -0.00084 -0.00058 -0.00083 -0.00014 0.00021 -0.00071 -0.00036 0.00008 0.00017 0.00023 -0.00014 -0.00013 0.00007 0.00008 -0.00011 -0.00014 -0.00034 0.00221 0.00215 0.00218 0.00201 0.00195 0.00198 0.00243 0.00237 0.00240 -0.00205 -0.00234 -0.00215 -0.00191 -0.00219 -0.00200 -0.00232 -0.00260 -0.00241 -0.00079 -0.00080 -0.00074 -0.00065 -0.00066 -0.00060 -0.00070 -0.00070 -0.00064 0.00118 0.00084 0.00113 0.00137 0.00104 0.00132 0.00128 0.00094 0.00123 -0.00003 0.00017 -0.00012 0.00008 2.81055 2.77084 2.76675 1.88733 2.80378 1.86983 2.37234 2.58051 2.81608 2.78012 2.51532 2.63977 2.53974 2.59433 1.92707 1.92088 2.96454 2.92736 2.09161 2.90166 2.09644 2.91090 2.07888 2.08385 2.07675 2.07730 2.08917 2.75565 2.06587 1.88651 1.87579 1.91460 2.02080 2.17078 2.08992 2.05129 2.09115 2.05522 2.13389 2.09407 1.98614 1.87838 1.92306 1.82558 1.90473 1.94435 1.86690 1.86487 1.89268 1.98247 1.91863 1.93430 1.85094 1.97203 1.86961 1.96266 1.90509 1.90028 1.92926 1.84714 1.86421 1.97604 1.83166 2.01340 1.91526 1.83470 1.93989 1.92264 1.93632 1.91254 2.08306 2.18228 2.01782 2.10565 2.02971 2.14782 2.06103 2.12955 2.09261 -0.39317 -2.52199 1.67532 -1.61986 0.52597 2.68003 -0.91178 -2.92608 1.23393 1.28049 -2.93556 -0.86782 -3.07192 0.00693 1.26481 -0.80409 -3.01449 -1.81715 2.39714 0.18674 3.11716 -0.01591 -0.08949 3.06061 0.00777 -3.13711 -3.12298 0.00955 -3.13783 0.00407 0.00160 -3.14029 3.14128 -0.00061 -1.94342 0.10973 2.28824 0.10175 2.15490 -1.94978 2.18406 -2.04597 0.13253 2.32499 -1.80055 0.29206 0.20707 2.36472 -1.82586 -1.84834 0.30932 2.40192 3.06588 1.05399 -1.06689 1.01155 -1.00034 -3.12122 -1.15851 3.11278 0.99191 -0.44970 1.66616 -2.50651 -2.61321 -0.49736 1.61316 1.55918 -2.60815 -0.49763 -0.01385 3.12805 3.13126 -0.01002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000023 0.005631 0.001643 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.196228e-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 2 2 3 3 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 15 15 10 12 9 24 13 25 14 6 12 14 15 14 16 16 27 28 10 11 17 13 18 12 19 20 21 22 23 16 26 1.4874 1.4663 1.464 0.9987 1.4836 0.9895 1.2553 1.3656 1.4903 1.4712 1.331 1.397 1.3439 1.3728 1.0198 1.0165 1.5689 1.5491 1.1068 1.5355 1.1093 1.5403 1.1001 1.1028 1.099 1.0992 1.1056 1.4583 1.0932 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 9 13 6 6 12 5 14 16 16 27 2 2 2 10 10 11 1 1 1 9 9 13 9 9 9 12 12 19 1 1 1 5 5 11 3 3 3 10 10 22 4 4 5 6 6 16 7 7 8 1 2 3 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 12 24 25 12 14 14 15 16 27 28 28 10 11 17 11 17 17 9 13 18 13 18 18 12 19 20 19 20 20 5 11 21 11 21 21 10 22 23 22 23 23 5 7 7 16 26 26 8 15 15 108.0883 107.479 109.6914 115.7908 124.3773 119.7371 117.5304 119.8098 117.7616 122.2645 119.9738 113.8031 107.6337 110.1961 104.5916 109.1216 111.3901 106.9729 106.8486 108.4381 113.5859 109.9281 110.8276 106.0463 112.9936 107.1189 112.4652 109.1514 108.8679 110.5484 105.8348 106.8127 113.2287 104.9335 115.3503 109.7261 105.1209 111.1534 110.1689 110.9375 109.5808 119.353 125.0337 115.6115 120.6461 116.3022 123.0514 118.0922 122.0168 119.8911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 12 12 12 10 10 10 24 24 24 25 25 25 12 14 6 6 6 14 14 14 6 6 12 12 5 5 16 16 14 14 27 27 28 28 2 2 2 11 11 11 17 17 17 2 2 2 10 10 10 17 17 17 1 1 1 9 9 9 18 18 18 9 9 9 19 19 19 20 20 20 6 6 26 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 10 10 10 12 12 12 9 9 9 13 13 13 6 6 12 12 12 12 12 12 14 14 14 14 15 15 14 14 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 9 13 18 5 11 21 10 11 17 10 22 23 15 15 1 11 21 1 11 21 4 7 4 7 16 26 4 5 8 15 7 15 7 15 1 13 18 1 13 18 1 13 18 12 19 20 12 19 20 12 19 20 3 22 23 3 22 23 3 22 23 1 5 21 1 5 21 1 5 21 7 8 7 -22.4468 -144.4212 96.069 -92.8383 30.127 153.536 -52.1392 -167.5523 70.8 73.3677 -168.1877 -49.7116 -176.0289 0.4073 72.546 -46.0083 -172.6404 -104.0668 137.3788 10.7468 178.6085 -0.9238 -5.0871 175.3806 0.4406 -179.7529 -178.9467 0.5555 -179.7766 0.2291 0.0869 -179.9187 179.9903 -0.0153 -111.4767 6.1638 130.9813 5.7146 123.355 -111.8275 124.9982 -117.3613 7.4562 133.3297 -103.0298 16.8566 11.9735 135.614 -104.4996 -105.7691 17.8714 137.7579 175.7076 60.4349 -61.0859 57.9951 -57.2776 -178.7984 -66.3376 178.3897 56.8689 -25.8337 95.4153 -143.6774 -149.8048 -28.5558 92.3514 89.2613 -149.4897 -28.5825 -0.7919 179.2139 179.4151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1099999999999 AuxInfo=1/0/N:11,15,13,9,10,16,12,14,8,6,7,5,3,2,4,1/CRV:2.3,6.3,8.3,10.2,11.2,15.1/rA:28OOOO1NN2N2NCCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;s5;;;s2;s1s9;s9;s1s5s11;s3s10;s4s5s7;s6;s7s8s15;s9;s10;s11;s11;s12;s13;s13;s2;s3;s15;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.423053 0.000000 3.638546 2.910743 0.000000 3.677266 6.244585 7.296437 0.000000 2.374179 4.626303 5.654325 2.310358 0.000000 2.919140 4.676866 5.543115 3.535107 1.333165 0.000000 4.541078 7.067673 7.919196 2.329323 2.451477 2.839398 0.000000 6.128057 8.339534 8.993966 4.660123 4.100661 3.673527 2.334533 0.000000 2.423502 1.428909 3.085326 5.203897 3.335473 3.267528 5.754546 6.939127 0.000000 1.456914 2.496031 2.419813 4.985166 3.234639 3.247681 5.532078 6.758375 1.557170 0.000000 2.390411 2.362965 4.405681 4.037299 2.532639 2.944215 4.895222 6.403080 1.537866 2.460384 0.000000 1.430017 3.493118 4.674039 2.801688 1.512009 2.430316 3.835818 5.609686 2.439883 2.373865 1.530478 0.000000 2.365607 2.761910 1.433674 6.000627 4.595035 4.753539 6.838662 8.167732 2.600755 1.534527 3.557599 3.503642 0.000000 3.441692 5.994900 6.973511 1.204883 1.498671 2.492371 1.394271 3.619809 4.778480 4.574275 3.780132 2.599319 5.796194 0.000000 4.105310 5.940439 6.662453 3.995329 2.290223 1.323573 2.449051 2.471948 4.530886 4.456254 4.218955 3.655916 5.938573 2.799286 0.000000 4.808759 7.060353 7.804747 3.515499 2.728352 2.428458 1.350000 1.372832 5.669918 5.497757 5.074956 4.237467 6.911625 2.377005 1.465335 0.000000 3.204235 2.063533 3.513581 5.735180 3.619337 3.139422 5.871902 6.698696 1.109944 2.218558 2.221075 3.147572 3.363384 5.109278 4.237586 5.539249 0.000000 2.059775 3.302750 2.715443 5.316899 3.358914 2.992298 5.409861 6.292194 2.219614 1.109147 3.196942 2.980356 2.210146 4.693727 4.001102 5.145435 2.375199 0.000000 3.294199 3.014307 5.270724 4.185252 2.628987 2.825108 4.722623 6.033911 2.204559 3.329687 1.103728 2.214435 4.558750 3.789590 3.930150 4.785117 2.399909 3.844358 0.000000 2.989332 2.327143 4.673054 4.430358 3.413778 4.014474 5.673602 7.352433 2.176065 3.110448 1.112419 2.191106 3.817839 4.448002 5.271680 6.015021 3.003020 4.033932 1.766095 0.000000 2.031879 4.163456 5.348341 2.280791 2.129308 3.330752 3.970631 6.041394 3.363779 3.229888 2.262016 1.120108 4.047583 2.588202 4.417582 4.689728 4.184414 3.936005 2.909159 2.449226 0.000000 2.738895 2.496481 2.008346 6.087995 4.932072 5.293963 7.244472 8.777005 2.777927 2.203036 3.479844 3.604638 1.110388 6.067007 6.558448 7.463059 3.725036 3.135664 4.537664 3.403392 3.933768 0.000000 2.553852 3.846646 2.100120 6.048558 4.878555 5.115439 6.900073 8.252626 3.547763 2.194399 4.324275 3.902617 1.103124 5.901906 6.201948 7.039046 4.283508 2.599352 5.344674 4.611332 4.298445 1.806749 0.000000 3.834057 0.991006 2.214269 6.997699 5.295727 5.221146 7.729682 8.885809 2.005519 2.651751 3.245477 4.204043 2.534967 6.702297 6.444827 7.639317 2.420053 3.306767 3.909888 3.284760 4.909128 2.394022 3.627062 0.000000 3.957152 3.682445 0.978446 7.610707 5.872702 5.602626 7.994849 8.867526 3.598476 2.735315 4.968963 5.096044 2.001929 7.179503 6.594797 7.763216 3.823451 2.631884 5.769562 5.395480 5.844009 2.842321 2.320126 2.991845 0.000000 4.811144 6.275554 6.866997 5.086494 3.268952 2.069552 3.435697 2.754026 4.894766 4.878529 4.843886 4.499231 6.349677 3.891020 1.091809 2.237350 4.370004 4.244801 4.487058 5.933917 5.367472 7.059193 6.655632 6.677494 6.691839 0.000000 6.749552 9.130371 9.793242 4.795334 4.705607 4.495487 2.533752 1.012282 7.743111 7.518336 7.092571 6.196111 8.885107 3.924352 3.389606 2.073339 7.582738 7.107938 6.741115 7.977873 6.475496 9.454409 8.904784 9.710961 9.685695 3.761653 0.000000 6.601156 8.617054 9.165662 5.552487 4.690321 4.001481 3.255628 1.003178 7.210961 7.050037 6.847059 6.176703 8.473122 4.450325 2.688630 2.082638 6.829721 6.458311 6.439473 7.855307 6.735597 9.159479 8.584647 9.094462 8.958529 2.554421 1.726878 0.000000 1.1735435 0.2721209 0.2560326 -14.07225 -14.04665 -14.00350 -10.02628 -10.01792 -9.99382 -9.96014 -9.95815 -9.95432 -9.94937 -9.90687 -1.00891 -0.97764 -0.96225 -0.95424 -0.93401 -0.90186 -0.82841 -0.78569 -0.71062 -0.70229 -0.64690 -0.61756 -0.61221 -0.56121 -0.54605 -0.54387 -0.49855 -0.49539 -0.48373 -0.46982 -0.45802 -0.44620 -0.43666 -0.42378 -0.41436 -0.40044 -0.37870 -0.36779 -0.35666 -0.35251 -0.34807 -0.34280 -0.32386 -0.30324 -0.29215 -0.28733 -0.27125 -0.24618 -0.23993 -0.23351 -0.23018 -0.21736 -0.21630 -0.20331 -0.10044 -0.03950 0.01088 0.03876 0.05504 0.06372 0.07108 0.08504 0.09092 0.09624 0.10505 0.10990 0.11902 0.12989 0.13218 0.14065 0.14509 0.15246 0.15717 0.17988 0.18525 0.18876 0.19879 0.21482 0.21903 0.22460 0.23380 0.24047 0.25379 0.26087 0.27376 0.28682 0.29739 0.30138 0.30982 0.31987 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13235 0.85936 0.94423 0.90419 1.14534 1.13581 1.15323 0.31745 0.29046 0.35966 1.13229 0.85951 0.94144 0.90685 0.97207 1.14745 1.34459 0.21104 0.41034 0.52165 1.13227 0.85960 0.94006 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0.18786 0.20349 1.17448 0.81430 0.78483 0.27174 0.87201 0.82766 0.83138 0.05534 0.06992 0.11416 0.51761 0.24632 0.51711 0.24769 0.51002 0.23880 0.50215 0.22584 0.50143 0.21122 0.50886 0.23867 0.51579 0.24941 0.47696 0.14936 0.49203 0.15851 0.51332 0.24629 0.48715 0.16829 0.49915 0.18191 1.9377 -6.3480 -3.7436 7.6201 -84.7895 -86.0996 -98.7351 -9.2454 -14.5974 -0.0617 5.0852 3.7751 -8.8603 -9.2454 -14.5974 -0.0617 181.4628 -41.4508 -1.3932 3.0495 -102.6426 -21.4946 5.1967 -20.8633 -11.4329 -3.8881 -3858.6197 -625.1941 -572.2008 -224.1088 -179.6288 26.7866 -58.0498 -76.2487 -61.5798 -677.8508 -807.4110 -211.7386 34.3076 -94.4173 -12.9295 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 0 216.1099999999999 AuxInfo=1/0/N:11,15,13,9,10,16,12,14,8,6,7,5,3,2,4,1/CRV:2.3,6.3,8.3,10.2,11.2,15.1/rA:28OOOO1NN2N2NCCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;s5;;;s2;s1s9;s9;s1s5s11;s3s10;s4s5s7;s6;s7s8s15;s9;s10;s11;s11;s12;s13;s13;s2;s3;s15;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.455696 0.000000 3.745659 2.779583 0.000000 3.693160 6.389420 7.403361 0.000000 2.430000 4.666421 5.640109 2.355995 0.000000 3.023147 4.627954 5.419980 3.619217 1.365568 0.000000 4.562222 7.079744 7.852568 2.353945 2.427544 2.849283 0.000000 6.167451 8.287107 8.815742 4.682233 4.078297 3.662078 2.329897 0.000000 2.456829 1.464029 2.997703 5.268750 3.318292 3.178941 5.699882 6.840465 0.000000 1.487388 2.541392 2.469187 4.984565 3.185911 3.168838 5.429276 6.622027 1.568853 0.000000 2.398958 2.432519 4.387208 4.128046 2.530629 2.888614 4.882654 6.361145 1.549103 2.466890 0.000000 1.466283 3.580616 4.755948 2.834752 1.490279 2.420036 3.798884 5.565706 2.468053 2.390939 1.540288 0.000000 2.427771 2.778874 1.483649 6.118982 4.614406 4.689142 6.802522 8.039314 2.597477 1.535513 3.629126 3.624291 0.000000 3.442090 6.035412 6.959331 1.255315 1.471173 2.509549 1.397049 3.616767 4.746850 4.492025 3.780352 2.561307 5.807099 0.000000 4.203222 5.890369 6.508590 4.062536 2.305748 1.330976 2.451693 2.450860 4.446046 4.365434 4.177472 3.642237 5.844622 2.811671 0.000000 4.853266 7.023216 7.667072 3.545923 2.705874 2.424217 1.343922 1.372847 5.582307 5.377663 5.033122 4.193978 6.817944 2.371622 1.458287 0.000000 3.228007 2.118314 3.365484 5.732944 3.533150 2.958813 5.728063 6.503457 1.106813 2.196350 2.208033 3.120877 3.302690 5.000382 4.055942 5.358360 0.000000 2.118182 3.339887 2.787748 5.222365 3.225347 2.828481 5.195157 6.043610 2.208694 1.109341 3.156000 2.936085 2.190834 4.511189 3.813289 4.916782 2.313516 0.000000 3.327993 3.078478 5.215433 4.280222 2.637747 2.778152 4.722042 6.011570 2.222905 3.341313 1.100093 2.208545 4.611908 3.799564 3.900633 4.758666 2.403613 3.802655 0.000000 2.887420 2.369033 4.619643 4.538089 3.408542 3.959822 5.687685 7.336537 2.149772 3.060259 1.102771 2.168659 3.853440 4.467844 5.238984 5.993947 2.994568 3.957611 1.791910 0.000000 2.071200 4.278920 5.535249 2.278467 2.067061 3.291590 3.906946 5.968657 3.396163 3.288330 2.242695 1.098962 4.282329 2.521930 4.371027 4.615805 4.147846 3.924021 2.830777 2.425637 0.000000 2.672755 2.602330 2.064074 6.192611 4.948555 5.244987 7.215403 8.673629 2.826844 2.174872 3.591738 3.707118 1.099242 6.075041 6.488461 7.386555 3.748613 3.099982 4.645152 3.490893 4.150962 0.000000 2.692376 3.880304 2.146472 6.247968 4.950370 5.079580 6.908353 8.128266 3.556270 2.189376 4.449074 4.100101 1.105570 5.978092 6.116985 6.965364 4.195211 2.525207 5.441886 4.717734 4.659841 1.801442 0.000000 3.831780 0.998695 2.001322 7.089387 5.279690 5.107812 7.667941 8.743380 2.004767 2.652518 3.289513 4.257100 2.476952 6.680495 6.317718 7.522050 2.437492 3.306512 3.953199 3.319160 5.013148 2.452490 3.556120 0.000000 4.097625 3.511467 0.989491 7.688950 5.813724 5.412870 7.871378 8.604337 3.452070 2.764065 4.898820 5.151495 2.041971 7.123176 6.358787 7.552744 3.568186 2.678413 5.643931 5.304290 6.014908 2.890575 2.366332 2.741943 0.000000 4.914946 6.178204 6.647012 5.154994 3.284220 2.063032 3.447128 2.752364 4.782431 4.778244 4.781453 4.482290 6.207251 3.904836 1.093218 2.249596 4.160159 4.063445 4.437977 5.875372 5.317963 6.949966 6.503361 6.498208 6.373736 0.000000 6.759918 9.078775 9.630765 4.768880 4.657180 4.474720 2.496806 1.019776 7.638674 7.371104 7.037869 6.128498 8.761585 3.890711 3.364977 2.056421 7.384896 6.850194 6.703650 7.951902 6.376609 9.347969 8.794587 9.572439 9.447929 3.765173 0.000000 6.680259 8.543860 8.972361 5.595581 4.685573 3.995417 3.267524 1.016525 7.106499 6.933678 6.796161 6.148312 8.343136 4.462826 2.673056 2.099519 6.623485 6.241449 6.397882 7.824928 6.678100 9.056659 8.451666 8.931441 8.673281 2.549649 1.763256 0.000000 1.1235323 0.2776068 0.2575861 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= 177 177 178 178 178 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6564 LenP2D= 21973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.32D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -830.561642180540 -829.910676137282 0.650966043259 -830.440109353409 -0.529433216127 -830.696716466440 -0.256607113031 -830.849684537680 -0.152968071240 -830.884470971660 -0.034786433980 -830.891859867555 -0.007388895895 -830.892772947903 -0.000913080348 -830.892846113836 -0.000073165933 -830.892864955044 -0.000018841208 -830.892868039513 -0.000003084469 -830.892726569936 0.000141469577 -830.892726870759 -0.000000300822 -830.892726821309 0.000000049449 -830.892726966796 -0.000000145486 -830.892726979362 -0.000000012566 -830.892726980007 -0.000000000644 -830.892726980154 -0.000000000148 -830.892726980207 -0.000000000053 -830.892726980189 0.000000000018 -830.892726980 20 8.278052829370e+02 -4.251925750492e+03 1.440118898971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.62339473e-01 -2.49748895e+00 -1.47283314e+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 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001352049 0.000628393 0.015675405 -0.024612258 0.011745240 -0.003661981 -0.023207130 -0.007396489 -0.016196245 -0.003343998 0.055954701 0.049744636 0.009029465 0.015369262 0.012550179 -0.012086467 -0.008041589 -0.012694601 0.002659279 -0.003545283 -0.001901833 -0.005996270 0.001916098 0.002365469 0.002088201 -0.005220028 -0.005779872 0.002605125 -0.005871776 0.005896629 0.005859482 0.009874636 -0.006112790 0.017514933 0.008835192 0.008828546 0.001915039 0.010950542 0.003584791 -0.001872732 -0.048172919 -0.045744725 0.016830597 -0.005682879 0.000188730 -0.006614507 0.007574685 0.003144366 0.005660093 -0.001530303 0.004776750 -0.005887253 -0.001872910 -0.002797564 0.001989789 -0.002454697 0.002874275 -0.000181782 -0.007994229 0.002028481 0.005638545 -0.006266479 -0.014046637 0.008741734 -0.002975027 0.001524574 0.004796305 0.001074196 0.002111531 -0.001074340 -0.003401876 -0.000359999 0.001244690 -0.008674927 -0.000931987 -0.002501514 -0.000700292 -0.000850601 0.002558249 0.005430432 0.005044522 -0.000401226 -0.009551672 -0.009260050 0.055954701 0.013388176 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -830.906739609215 -830.906764344351 -0.000024735136 -830.906763864869 0.000000479481 -830.906764637885 -0.000000773016 -830.906764681883 -0.000000043997 -830.906764701563 -0.000000019681 -830.906764702085 -0.000000000522 -830.906764702239 -0.000000000154 -830.906764702263 -0.000000000024 -830.906764702243 0.000000000020 -830.906764702 10 8.273128018352e+02 -4.244401932702e+03 1.436608495415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.786978 -18.776932 -18.747650 -18.740848 -14.087859 -14.081104 -14.052389 -14.010595 -10.031795 -10.023005 -9.993484 -9.969803 -9.956997 -9.956066 -9.955408 -9.906500 -1.001411 -0.959405 -0.947994 -0.941708 -0.916424 -0.906103 -0.831922 -0.796333 -0.708360 -0.702234 -0.653663 -0.625916 -0.611968 -0.565493 -0.550698 -0.533034 -0.502635 -0.492267 -0.481646 -0.470818 -0.455434 -0.441401 -0.436860 -0.428564 -0.416590 -0.395260 -0.376753 -0.364491 -0.355274 -0.347374 -0.346374 -0.337084 -0.327468 -0.309180 -0.293706 -0.291097 -0.274985 -0.247127 -0.245073 -0.235511 -0.231227 -0.221813 -0.213926 -0.207950 -0.111094 -0.049535 0.000732 0.030668 0.045574 0.063764 0.068013 0.079441 0.085355 0.093716 0.098950 0.105950 0.116315 0.122293 0.124983 0.136634 0.143300 0.151433 0.154073 0.168199 0.181088 0.186817 0.193846 0.208185 0.211793 0.223852 0.229974 0.232311 0.244014 0.251619 0.273001 0.281261 0.295586 0.299137 0.301659 0.314457 0.333485 0.336760 0.338112 0.341810 0.350253 0.362701 0.372933 0.378768 0.386887 0.391103 0.393673 0.404034 0.426046 0.430263 0.445512 0.455020 0.483264 0.486664 0.493846 0.505408 0.510176 0.535103 0.585430 0.597062 0.603263 0.610766 0.638074 0.644579 0.669511 0.681804 0.693402 0.729353 0.739192 0.767306 0.775934 0.788478 0.814624 0.825692 0.828017 0.847624 0.866759 0.888197 0.893156 0.903019 0.927091 0.943637 0.958516 0.981449 0.989358 1.007908 1.023283 1.025989 1.050499 1.060252 1.071899 1.081280 1.110965 1.122619 1.137041 1.176074 1.192933 1.260541 1.308558 1.327639 1.394609 1.410054 1.498654 1.513501 1.599476 1.673644 1.765986 1.796048 22.313156 22.400206 22.431863 22.519978 22.554704 22.569481 22.623611 22.665995 31.399490 31.432970 31.476646 31.530004 41.444695 41.538628 41.545741 41.549908 29.119458 29.117157 29.117858 29.117290 22.045159 22.046551 22.045831 22.045148 15.958407 15.957932 15.959273 15.953992 15.958009 15.960016 15.958520 15.955370 2.014548 2.365234 2.550909 2.482052 2.565693 2.003616 2.092914 2.079964 1.730122 1.729561 1.762795 1.854231 1.740257 1.558301 1.515006 1.690611 1.621244 1.522670 1.536614 1.629739 1.201694 1.274104 1.497797 1.578743 1.391615 1.552973 1.391380 2.406295 1.555455 1.623283 1.605620 1.570793 1.446898 1.862668 2.052511 2.053085 2.155586 2.232371 1.891877 2.008307 2.203970 2.159267 2.249081 2.328975 1.999990 2.058717 1.740452 1.438726 2.206916 1.767001 1.898351 1.833952 1.926810 1.880390 1.595437 1.782991 1.668955 1.522596 1.957248 1.582039 1.546237 1.942519 1.906889 1.543059 1.832076 2.074375 1.715658 1.492999 1.630125 1.461204 1.665412 1.809554 1.437802 1.515855 1.746984 1.522878 2.515020 1.916222 1.511761 1.648418 1.873599 1.785560 1.755776 1.628575 1.736290 1.894112 2.363767 1.943030 2.018881 2.749958 1.691098 1.827081 2.418797 2.657012 2.303923 2.006149 1.912496 2.707115 2.017837 3.597737 2.472182 1.891855 2.137329 2.259834 2.227062 2.453383 2.403008 2.324600 2.196252 2.188497 2.241541 2.509929 2.632148 2.703051 2.788807 2.625043 2.815123 2.804215 2.770017 2.885645 2.860515 3.070701 2.708757 2.664984 2.704110 2.960308 2.935626 3.050254 2.827826 2.854573 2.742483 2.790740 2.748127 2.819187 2.834923 2.637067 2.726043 2.995327 2.701036 2.963004 2.908624 2.982837 3.226011 3.660224 3.740585 3.654739 3.933755 3.539779 4.504977 5.125530 5.222697 4.880426 57.410148 57.401386 57.412409 57.410142 57.391904 57.396394 57.386274 57.377125 80.098223 80.071075 80.047956 80.069830 105.852563 105.844665 105.845580 105.846392 8.273128018352D+02 PT2196.800S Mon Mar 5 16:59:37 2018 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 O O O O N N N N C C C C C C C C H H H H H H H H H H H H -0.242076 -0.447219 -0.444395 -0.198175 -0.241310 0.097602 -0.066583 -0.596814 -0.122638 -0.056919 -0.504092 -0.031310 -0.451589 0.115161 -0.389956 0.184189 0.236068 0.235200 0.251181 0.272013 0.287349 0.252472 0.234794 0.373684 0.349465 0.240390 0.344566 0.318941 0.00000 -14.08110 -14.05239 -14.01060 -10.03179 -10.02300 -9.99348 -9.96980 -9.95700 -9.95607 -9.95541 -9.90650 -1.00141 -0.95940 -0.94799 -0.94171 -0.91642 -0.90610 -0.83192 -0.79633 -0.70836 -0.70223 -0.65366 -0.62592 -0.61197 -0.56549 -0.55070 -0.53303 -0.50263 -0.49227 -0.48165 -0.47082 -0.45543 -0.44140 -0.43686 -0.42856 -0.41659 -0.39526 -0.37675 -0.36449 -0.35527 -0.34737 -0.34637 -0.33708 -0.32747 -0.30918 -0.29371 -0.29110 -0.27499 -0.24713 -0.24507 -0.23551 -0.23123 -0.22181 -0.21393 -0.20795 -0.11109 -0.04954 0.00073 0.03067 0.04557 0.06376 0.06801 0.07944 0.08535 0.09372 0.09895 0.10595 0.11632 0.12229 0.12498 0.13663 0.14330 0.15143 0.15407 0.16820 0.18109 0.18682 0.19385 0.20818 0.21179 0.22385 0.22997 0.23231 0.24401 0.25162 0.27300 0.28126 0.29559 0.29914 0.30166 0.31446 0.33348 0.33676 0.33811 0.34181 0.35025 0.36270 0.37293 0.37877 0.38689 0.39110 0.39367 0.40403 0.42605 0.43026 0.44551 0.45502 0.48326 0.48666 0.49385 0.50541 0.51018 0.53510 0.58543 0.59706 0.60326 0.61077 0.63807 0.64458 0.66951 0.68180 0.69340 0.72935 0.73919 0.76731 0.77593 0.78848 0.81462 0.82569 0.82802 0.84762 0.86676 0.88820 0.89316 0.90302 0.92709 0.94364 0.95852 0.98145 0.98936 1.00791 1.02328 1.02599 1.05050 1.06025 1.07190 1.08128 1.11096 1.12262 1.13704 1.17607 1.19293 1.26054 1.30856 1.32764 1.39461 1.41005 1.49865 1.51350 1.59948 1.67364 1.76599 1.79605 22.31316 22.40021 22.43186 22.51998 22.55470 22.56948 22.62361 22.66599 31.39949 31.43297 31.47665 31.53000 41.44470 41.53863 41.54574 41.54991 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 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5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13244 0.85928 0.94943 0.92187 1.14020 1.13327 1.12413 0.32734 0.30684 0.35573 1.13234 0.85946 0.94391 0.91795 0.96527 1.14249 1.33454 0.23156 0.40414 0.52372 1.13235 0.85954 0.94347 0.90859 1.19799 1.02684 1.21148 0.46913 0.25563 0.46031 1.13253 0.85917 0.97628 0.85185 1.29024 1.03803 1.04967 0.43774 0.28566 0.31573 1.15937 0.83084 0.84034 0.73958 0.99489 1.00647 1.01972 0.18886 0.22225 0.23642 1.15994 0.83010 0.90736 0.77502 1.13786 0.84473 0.87667 0.17093 0.06123 0.14703 1.15968 0.83039 0.88179 0.73289 1.06916 0.91828 0.96204 0.26300 0.05485 0.18359 1.15908 0.83132 0.82222 0.73909 0.98227 1.06966 1.09760 0.22002 0.31759 0.36482 1.17447 0.81409 0.74444 0.54347 0.75055 0.87373 0.91299 0.01242 0.11610 0.16570 1.17450 0.81394 0.74928 0.55145 0.84413 0.88106 0.81261 0.05702 0.11631 0.05271 1.17426 0.81417 0.73061 0.62815 0.90425 0.89842 0.88039 0.17166 0.15862 0.13417 1.17450 0.81397 0.75637 0.54952 0.75908 0.86068 0.89864 -0.00307 0.10383 0.11892 1.17443 0.81414 0.74468 0.64593 0.81850 0.91827 0.84420 0.09583 0.24954 0.12850 1.17449 0.81433 0.79529 0.19071 0.83665 0.84272 0.81609 0.19586 0.08352 0.11850 1.17426 0.81434 0.76388 0.47197 0.85492 0.89175 0.88856 0.13859 0.18068 0.20012 1.17446 0.81429 0.78535 0.26357 0.87380 0.83248 0.83409 0.05995 0.05341 0.11472 0.51826 0.25413 0.51719 0.25975 0.51175 0.24079 0.50606 0.22587 0.50900 0.20237 0.51140 0.22687 0.51437 0.25374 0.47076 0.15423 0.48690 0.16200 0.51175 0.24170 0.48311 0.16919 0.49164 0.18458 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 O O O O N N N N C C C C C C C C H H H H H H H H H H H H -0.250537 -0.455366 -0.465318 -0.236897 -0.238748 0.089131 -0.055678 -0.603677 -0.107965 -0.053013 -0.494690 -0.032444 -0.434007 0.131830 -0.379078 0.193861 0.227607 0.223058 0.247457 0.268070 0.288630 0.261739 0.231887 0.375013 0.351104 0.246550 0.347696 0.323786 0.00000 9.77297466e-01 -2.78079656e+00 -1.60321847e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4840 -7.0681 -4.0750 8.5284 -88.2416 -85.7676 -100.0516 -8.9105 -16.4365 0.2137 3.1120 5.5860 -8.6980 -8.9105 -16.4365 0.2137 185.1636 -47.8307 -4.5803 3.2158 -105.5345 -20.3679 9.4640 -25.9049 -16.2982 -6.5730 -3868.9418 -664.4214 -587.9707 -220.1809 -225.8862 13.0710 -62.2285 -99.8842 -75.0177 -684.2376 -802.3025 -219.5112 41.9529 -94.1565 -15.4176 0 -830.9067647 5.194E-9 5.078E-5 2.3137181,4.1530323,-6.4667504,-6.6247459,-12.2201698,0.158847 C01[X(C8H12N4O4)] 0.9772975 -2.7807966 -1.6032185 @ -0.000014671 0.000000479 -0.000122473 -0.000005442 0.000039557 0.000002481 -0.000029701 -0.000080298 -0.000007052 0.000003473 0.000127097 0.000045168 0.000016766 0.000045182 -0.000003675 -0.000061342 0.000022697 0.000021573 -0.000101142 0.000108920 0.000040830 0.000037849 -0.000013839 -0.000022665 0.000078909 -0.000041699 0.000067816 0.000024415 0.000109222 0.000051651 -0.000050391 -0.000002347 -0.000050041 0.000009430 -0.000017375 0.000060323 0.000084965 0.000013130 0.000053312 0.000077297 -0.000199536 -0.000110994 0.000088478 -0.000022121 0.000020173 -0.000008133 -0.000083829 -0.000094375 -0.000036542 -0.000003011 -0.000013204 0.000006906 -0.000029289 0.000019790 0.000001281 -0.000017669 -0.000008505 0.000006421 -0.000016236 -0.000001465 -0.000000746 0.000004540 0.000005610 -0.000001034 0.000021400 0.000009977 -0.000002276 0.000017790 -0.000001623 -0.000033771 -0.000030011 0.000014638 -0.000022824 0.000028131 0.000027987 -0.000025666 -0.000001966 -0.000005756 -0.000022246 0.000006921 -0.000018275 -0.000020262 0.000014159 0.000018776 216.1099999999999 AuxInfo=1/0/N:11,15,13,9,10,16,12,14,8,6,7,5,3,2,4,1/CRV:2.3,6.3,8.3,10.2,11.2,15.1/rA:28OOOO1NN2N2NCCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;s5;;;s2;s1s9;s9;s1s5s11;s3s10;s4s5s7;s6;s7s8s15;s9;s10;s11;s11;s12;s13;s13;s2;s3;s15;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000265025 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H12N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1099999999999 0 1 AuxInfo=1/0/N:11,15,13,9,10,16,12,14,8,6,7,5,3,2,4,1/CRV:2.3,6.3,8.3,10.2,11.2,15.1/rA:28OOOO1NN2N2NCCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;s5;;;s2;s1s9;s9;s1s5s11;s3s10;s4s5s7;s6;s7s8s15;s9;s10;s11;s11;s12;s13;s13;s2;s3;s15;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26987.inp" -scrdir="/scratch/" chk=000265025-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 000265025 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000311 0.000090 0.057147 0.026398 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.005199e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1149.5738714873 184 432 184 60 60 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 28 28 28 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 0 216.1099999999999 AuxInfo=1/0/N:11,15,13,9,10,16,12,14,8,6,7,5,3,2,4,1/CRV:2.3,6.3,8.3,10.2,11.2,15.1/rA:28OOOO1NN2N2NCCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;s5;;;s2;s1s9;s9;s1s5s11;s3s10;s4s5s7;s6;s7s8s15;s9;s10;s11;s11;s12;s13;s13;s2;s3;s15;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.455697 0.000000 3.745659 2.779583 0.000000 3.693160 6.389421 7.403360 0.000000 2.430000 4.666422 5.640108 2.355994 0.000000 3.023147 4.627954 5.419979 3.619217 1.365569 0.000000 4.562222 7.079744 7.852567 2.353944 2.427544 2.849283 0.000000 6.167451 8.287107 8.815741 4.682232 4.078297 3.662078 2.329897 0.000000 2.456829 1.464029 2.997703 5.268750 3.318292 3.178941 5.699883 6.840465 0.000000 1.487388 2.541393 2.469187 4.984565 3.185911 3.168839 5.429276 6.622026 1.568854 0.000000 2.398958 2.432520 4.387208 4.128046 2.530629 2.888615 4.882654 6.361144 1.549103 2.466890 0.000000 1.466283 3.580617 4.755947 2.834751 1.490279 2.420036 3.798883 5.565705 2.468053 2.390938 1.540288 0.000000 2.427771 2.778873 1.483649 6.118983 4.614407 4.689142 6.802522 8.039314 2.597477 1.535513 3.629126 3.624291 0.000000 3.442089 6.035412 6.959331 1.255313 1.471173 2.509550 1.397049 3.616768 4.746850 4.492024 3.780351 2.561306 5.807099 0.000000 4.203222 5.890369 6.508590 4.062535 2.305748 1.330976 2.451693 2.450860 4.446047 4.365434 4.177473 3.642237 5.844622 2.811672 0.000000 4.853266 7.023216 7.667071 3.545922 2.705874 2.424216 1.343922 1.372846 5.582307 5.377663 5.033121 4.193977 6.817944 2.371622 1.458287 0.000000 3.228007 2.118314 3.365483 5.732944 3.533151 2.958813 5.728064 6.503457 1.106813 2.196350 2.208034 3.120877 3.302690 5.000382 4.055942 5.358360 0.000000 2.118183 3.339888 2.787748 5.222365 3.225347 2.828481 5.195157 6.043610 2.208695 1.109342 3.156001 2.936085 2.190834 4.511189 3.813289 4.916782 2.313515 0.000000 3.327994 3.078478 5.215432 4.280222 2.637748 2.778152 4.722042 6.011569 2.222905 3.341313 1.100093 2.208545 4.611908 3.799564 3.900633 4.758666 2.403613 3.802656 0.000000 2.887420 2.369033 4.619643 4.538089 3.408543 3.959822 5.687685 7.336537 2.149772 3.060259 1.102770 2.168659 3.853441 4.467843 5.238984 5.993947 2.994568 3.957611 1.791910 0.000000 2.071200 4.278921 5.535248 2.278468 2.067062 3.291591 3.906947 5.968658 3.396163 3.288330 2.242695 1.098962 4.282329 2.521930 4.371028 4.615806 4.147846 3.924022 2.830778 2.425637 0.000000 2.672755 2.602331 2.064074 6.192611 4.948555 5.244987 7.215403 8.673629 2.826844 2.174872 3.591739 3.707118 1.099241 6.075040 6.488461 7.386555 3.748613 3.099982 4.645152 3.490894 4.150961 0.000000 2.692376 3.880305 2.146472 6.247969 4.950370 5.079580 6.908353 8.128266 3.556270 2.189376 4.449075 4.100101 1.105570 5.978092 6.116986 6.965364 4.195212 2.525207 5.441887 4.717734 4.659841 1.801441 0.000000 3.831780 0.998696 2.001321 7.089388 5.279691 5.107812 7.667941 8.743380 2.004767 2.652518 3.289513 4.257101 2.476951 6.680495 6.317718 7.522050 2.437492 3.306512 3.953199 3.319161 5.013148 2.452490 3.556120 0.000000 4.097625 3.511467 0.989491 7.688950 5.813724 5.412871 7.871379 8.604337 3.452070 2.764066 4.898821 5.151495 2.041971 7.123176 6.358788 7.552744 3.568186 2.678413 5.643932 5.304290 6.014909 2.890575 2.366332 2.741943 0.000000 4.914946 6.178204 6.647011 5.154994 3.284220 2.063032 3.447128 2.752364 4.782431 4.778244 4.781454 4.482290 6.207251 3.904837 1.093218 2.249596 4.160159 4.063445 4.437977 5.875372 5.317964 6.949966 6.503361 6.498208 6.373736 0.000000 6.759918 9.078775 9.630765 4.768879 4.657179 4.474720 2.496806 1.019776 7.638674 7.371104 7.037869 6.128498 8.761586 3.890712 3.364977 2.056421 7.384897 6.850194 6.703650 7.951902 6.376610 9.347969 8.794588 9.572439 9.447930 3.765174 0.000000 6.680259 8.543860 8.972360 5.595581 4.685573 3.995417 3.267524 1.016525 7.106499 6.933678 6.796161 6.148312 8.343137 4.462827 2.673056 2.099519 6.623485 6.241449 6.397882 7.824927 6.678101 9.056659 8.451666 8.931442 8.673281 2.549649 1.763257 0.000000 C8H12N4O4 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 0 216.1099999999999 AuxInfo=1/0/N:11,15,13,9,10,16,12,14,8,6,7,5,3,2,4,1/CRV:2.3,6.3,8.3,10.2,11.2,15.1/rA:28OOOO1NN2N2NCCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;s5;;;s2;s1s9;s9;s1s5s11;s3s10;s4s5s7;s6;s7s8s15;s9;s10;s11;s11;s12;s13;s13;s2;s3;s15;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1235324 0.2776068 0.2575861 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= 7260 NPrTT= 37500 LenC2= 6564 LenP2D= 21973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.32D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -830.573921478316 -829.825772632685 0.748148845631 -830.443311241684 -0.617538608999 -830.676447192552 -0.233135950868 -830.865003034186 -0.188555841634 -830.897868723362 -0.032865689177 -830.905491825310 -0.007623101948 -830.906591467988 -0.001099642678 -830.906717884823 -0.000126416835 -830.906747967529 -0.000030082706 -830.906753388087 -0.000005420558 -830.906651515534 0.000101872553 -830.906652024508 -0.000000508973 -830.906651862825 0.000000161682 -830.906652145782 -0.000000282956 -830.906652164889 -0.000000019107 -830.906652166289 -0.000000001401 -830.906652166441 -0.000000000151 -830.906652166492 -0.000000000051 -830.906652166475 0.000000000017 -830.906652166 20 8.273133687870e+02 -4.244402882457e+03 1.436608990016e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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=148022808. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.55D-15 1.15D-09 XBig12= 2.83D+02 8.79D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.55D-15 1.15D-09 XBig12= 1.28D+02 1.99D+00. 84 vectors produced by pass 2 Test12= 8.55D-15 1.15D-09 XBig12= 1.13D+00 1.12D-01. 84 vectors produced by pass 3 Test12= 8.55D-15 1.15D-09 XBig12= 5.41D-04 2.02D-03. 67 vectors produced by pass 4 Test12= 8.55D-15 1.15D-09 XBig12= 8.27D-08 2.70D-05. 5 vectors produced by pass 5 Test12= 8.55D-15 1.15D-09 XBig12= 1.00D-11 2.87D-07. 2 vectors produced by pass 6 Test12= 8.55D-15 1.15D-09 XBig12= 1.38D-15 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 410 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.254 15.172 135.776 2.878 -4.449 84.808 273.704 48.533 308.629 10.467 -23.806 137.896 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1416.500S Mon Mar 5 17:05:40 2018 -18.78696 -18.77691 -18.74765 -18.74085 -14.08787 -14.08110 -14.05238 -14.01059 -10.03179 -10.02299 -9.99347 -9.96979 -9.95699 -9.95606 -9.95540 -9.90649 -1.00141 -0.95940 -0.94799 -0.94170 -0.91643 -0.90610 -0.83192 -0.79633 -0.70835 -0.70223 -0.65366 -0.62592 -0.61196 -0.56549 -0.55070 -0.53303 -0.50263 -0.49226 -0.48164 -0.47081 -0.45543 -0.44140 -0.43685 -0.42856 -0.41658 -0.39525 -0.37675 -0.36449 -0.35527 -0.34737 -0.34637 -0.33708 -0.32746 -0.30917 -0.29370 -0.29110 -0.27498 -0.24712 -0.24507 -0.23550 -0.23122 -0.22181 -0.21393 -0.20795 -0.11109 -0.04953 0.00075 0.03068 0.04558 0.06378 0.06802 0.07945 0.08535 0.09373 0.09896 0.10596 0.11632 0.12230 0.12499 0.13666 0.14331 0.15145 0.15408 0.16823 0.18111 0.18686 0.19385 0.20820 0.21181 0.22387 0.23001 0.23236 0.24414 0.25166 0.27302 0.28128 0.29558 0.29916 0.30176 0.31452 0.33357 0.33680 0.33816 0.34189 0.35027 0.36272 0.37297 0.37881 0.38692 0.39112 0.39368 0.40408 0.42608 0.43030 0.44555 0.45501 0.48328 0.48669 0.49387 0.50542 0.51017 0.53511 0.58545 0.59708 0.60328 0.61081 0.63808 0.64457 0.66952 0.68182 0.69340 0.72935 0.73918 0.76733 0.77596 0.78849 0.81462 0.82570 0.82803 0.84763 0.86675 0.88820 0.89315 0.90304 0.92714 0.94365 0.95852 0.98145 0.98939 1.00792 1.02329 1.02600 1.05051 1.06028 1.07191 1.08130 1.11095 1.12260 1.13704 1.17611 1.19296 1.26054 1.30856 1.32768 1.39473 1.41006 1.49865 1.51353 1.59949 1.67368 1.76599 1.79604 22.31316 22.40021 22.43187 22.51999 22.55471 22.56949 22.62362 22.66600 31.39949 31.43298 31.47665 31.53001 41.44471 41.53865 41.54574 41.54991 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 O O O O N N N N C C C C C C C C H H H H H H H H H H H H -0.250644 -0.455347 -0.465333 -0.236954 -0.239050 0.089113 -0.055847 -0.603723 -0.108117 -0.052979 -0.494435 -0.032117 -0.433797 0.132019 -0.379058 0.194049 0.227615 0.223022 0.247352 0.267971 0.288621 0.261680 0.231845 0.374991 0.351086 0.246567 0.347690 0.323778 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N N N N C C C C C C C C -0.250644 -0.080355 -0.114248 -0.236954 -0.239050 0.089113 -0.055847 0.067746 0.119498 0.170043 0.020888 0.256504 0.059728 0.132019 -0.132491 0.194049 0.00000 -9.22254843e-01 -3.22551622e+00 6.70190724e-02 1.69253989e+02 1.51719989e+01 1.35775509e+02 2.87826724e+00 -4.44873080e+00 8.48079969e+01 -20.1022 -13.7353 -9.6905 -0.0003 -0.0002 0.0004 31.2461 34.5498 51.2621 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.4352 33.3843 51.2601 72.6128 141.2701 142.0361 188.0928 192.3107 224.7876 234.8828 288.5807 327.3669 337.4890 349.5174 421.3720 426.9924 442.9750 473.9570 518.0060 533.4200 562.4596 568.5211 588.6454 650.1027 670.5295 689.5446 701.0556 733.1151 741.5133 769.9392 772.0292 821.0010 892.6443 903.0042 930.5225 940.4177 961.4094 967.2908 995.8645 1009.4627 1025.3914 1047.5614 1064.7554 1118.3566 1143.6460 1164.0790 1183.7131 1208.9325 1244.1539 1259.0849 1276.8461 1293.2697 1307.3483 1313.9159 1321.4915 1340.0909 1356.4146 1375.4268 1382.5138 1439.7475 1453.9794 1462.4798 1472.1725 1564.6482 1617.8831 1652.0385 2971.5519 3004.2729 3023.9656 3044.5231 3113.9727 3120.0893 3126.6399 3159.3065 3432.7835 3534.7487 3576.8156 3691.9102 5.3001 6.5315 4.7886 5.2318 4.8535 3.3906 5.9178 5.2994 5.6115 5.9901 1.4229 2.8675 3.2641 4.7871 2.7816 3.5341 1.2871 4.6751 5.1782 4.1817 8.3063 5.5915 1.3249 1.1733 3.1398 4.9841 4.5491 6.6038 6.6856 3.5724 5.1231 1.4902 5.0625 2.9347 3.6243 3.5080 3.0717 2.3267 2.8677 3.0501 3.5231 2.0819 2.1483 1.6799 2.6766 2.2761 1.7943 3.3036 1.1257 1.3830 1.1949 1.2618 1.2892 1.3187 1.3150 1.4349 1.2616 1.3732 1.4494 4.9140 1.0888 1.0779 6.8550 3.5885 1.6840 5.8160 1.0846 1.0871 1.0653 1.0614 1.0929 1.0991 1.1015 1.0930 1.0657 1.0458 1.0665 1.1043 0.0029 0.0043 0.0074 0.0163 0.0571 0.0403 0.1234 0.1155 0.1671 0.1947 0.0698 0.1811 0.2190 0.3446 0.2910 0.3796 0.1488 0.6188 0.8187 0.7010 1.5482 1.0648 0.2705 0.2922 0.8318 1.3963 1.3173 2.0912 2.1659 1.2477 1.7991 0.5918 2.3767 1.4099 1.8489 1.8279 1.6728 1.2826 1.6756 1.8312 2.1825 1.3461 1.4350 1.2379 2.0626 1.8172 1.4813 2.8448 1.0267 1.2918 1.1477 1.2434 1.2983 1.3413 1.3530 1.5182 1.3676 1.5306 1.6322 6.0014 1.3562 1.3583 8.7534 5.1760 2.5971 9.3522 5.6426 5.7809 5.7393 5.7967 6.2441 6.3038 6.3444 6.4274 7.3988 7.6985 8.0392 8.8684 1.4752 2.4003 1.6302 4.6636 0.6620 16.5285 4.7991 3.4933 6.9312 1.6243 57.2817 43.0587 9.2082 48.2882 16.7006 18.0717 106.3578 8.9955 18.9913 22.7369 19.2820 22.2400 163.1011 170.0404 36.9478 4.6165 0.2475 37.6330 20.2964 4.1846 30.7727 38.0992 35.2761 24.4000 77.5909 102.0337 3.8764 16.9563 111.7821 39.2075 53.6436 27.7795 20.2228 11.4379 7.1933 43.9122 14.2377 165.7708 11.0661 5.4952 10.4028 3.3660 51.4506 26.1022 29.9997 3.9009 20.1247 23.0151 30.7401 35.5162 17.4103 6.3805 58.4630 198.1091 614.8688 214.5344 21.6366 61.9104 35.0392 7.4536 5.8405 12.2679 10.6892 5.8669 81.5980 120.7934 9.0506 44.5619 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.07 0.10 0.09 0.16 -0.12 -0.15 -0.13 -0.08 0.02 0.00 -0.01 0.00 0.03 0.12 0.00 0.04 0.16 0.05 -0.03 -0.11 0.08 -0.06 -0.22 0.07 0.05 0.03 -0.08 0.01 0.05 0.02 -0.01 0.10 0.00 0.03 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