Gaussian 09 GINC-KIMIK2079 CBGUSER 000213551 EM64L-G09RevD.01 16-Nov-2017 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 260.22699999999986 0 1 AuxInfo=1/0/N:13,8,18,16,17,14,15,7,19,10,9,12,11,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.3,12.3,13.3,15.1,17.1,18.1/rA:33SO1O1NN1CCCCC3C3C3CC3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s6;s2s4s6;s3s4s9;s8;s10;s10;s14;s15;s16s17;s1s5;s7;s7;s8;s8;s9;s4;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8103.inp" -scrdir="/scratch/" chk=000213551.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 000213551 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 4 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 13 13 13 14 14 15 15 16 16 17 17 18 9 19 11 12 11 12 25 19 7 8 10 11 9 20 21 13 22 23 12 24 14 15 26 27 28 16 29 17 30 18 31 18 32 33 1.8256 1.6946 1.2106 1.211 1.4315 1.4147 1.0334 1.1547 1.5477 1.5516 1.5272 1.5427 1.5199 1.1132 1.1118 1.5232 1.113 1.1085 1.5155 1.1236 1.4036 1.4035 1.0992 1.096 1.0981 1.3974 1.0932 1.3974 1.0909 1.3979 1.0901 1.3978 1.0899 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 9 11 11 12 7 7 7 8 8 10 6 6 6 9 9 20 6 6 6 13 13 22 1 1 1 7 7 12 6 6 14 2 2 4 3 3 4 8 8 8 26 26 27 10 10 16 10 10 17 14 14 18 15 15 18 16 16 17 1 4 4 4 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 12 25 25 8 10 11 10 11 11 9 20 21 20 21 21 13 22 23 22 23 23 7 12 24 12 24 24 14 15 15 4 6 6 4 9 9 26 27 28 27 28 28 16 29 29 17 30 30 18 31 31 18 32 32 17 33 33 100.5631 126.0775 116.6884 117.1898 110.1726 112.3701 109.2304 107.5542 108.4407 108.9826 110.8906 109.4168 109.4945 110.9922 110.9745 104.8958 114.12 108.477 108.7801 109.1368 110.2035 105.7776 113.2311 101.4148 109.9771 111.8428 110.65 109.3472 120.6085 120.298 119.0358 116.689 125.613 117.6923 120.7583 123.5191 115.7216 111.643 112.6643 110.6747 107.9059 106.5805 107.0718 120.3608 120.7444 118.8895 120.4558 120.4879 119.0532 120.319 119.6624 120.0181 120.2311 119.7356 120.0329 119.5743 120.212 120.2128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A59 A60 1 1 19 19 5 5 8 8 -1 -2 182.5194 estimate D2E/DX2|estimate D2E/DX2 178.7121 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 19 19 19 12 12 25 25 11 11 25 25 8 8 8 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 8 8 11 11 7 7 8 8 10 10 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 1 1 7 7 24 24 6 6 15 15 6 6 14 14 10 10 29 29 10 10 30 30 14 14 31 31 15 15 32 32 1 1 1 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 9 9 9 11 11 11 11 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 12 24 2 6 2 6 3 9 3 9 9 20 21 9 20 21 9 20 21 13 22 23 13 22 23 13 22 23 14 15 14 15 14 15 2 4 2 4 2 4 1 12 24 1 12 24 1 12 24 26 27 28 26 27 28 26 27 28 3 4 3 4 3 4 16 29 16 29 17 30 17 30 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 33 -56.4685 -176.4503 67.8909 -178.6296 2.1939 -1.1284 179.695 175.515 -4.1367 -1.975 178.3733 174.6436 51.8847 -62.5669 -65.4445 171.7966 57.3451 55.6268 -67.1321 178.4164 -60.8676 177.2405 62.6313 176.3478 54.4559 -60.1533 58.63 -63.2618 -177.8711 151.613 -31.1756 -86.9662 90.2452 30.3997 -152.389 153.3366 -27.5684 33.2497 -147.6553 -83.553 95.542 -173.1625 -59.3285 62.845 -51.3207 62.5132 -175.3132 64.9089 178.7429 -59.0836 -64.2492 57.3617 177.204 57.279 178.8899 -61.2678 173.0244 -65.3646 54.4776 -26.1963 153.4447 -147.1573 32.4837 89.9262 -90.4328 178.9336 -0.2209 1.6875 -177.467 -178.8617 0.49 -1.6068 177.7449 -0.6361 179.6005 178.534 -1.2294 0.472 -179.7336 -178.8889 0.9055 -0.5184 179.8416 179.2441 -0.3959 0.6002 -179.7599 -179.1936 0.4464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 198 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 33 33 33 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= 10731 NPrTT= 54396 LenC2= 9789 LenP2D= 32092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 7.63D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00272 0.00355 0.00458 0.00651 0.00827 0.01073 0.01388 0.01404 0.01748 0.02044 0.02087 0.02104 0.02116 0.02117 0.02120 0.02122 0.02136 0.02748 0.03303 0.03994 0.04314 0.04609 0.04829 0.04911 0.04941 0.05031 0.05360 0.05509 0.05726 0.06532 0.07590 0.08079 0.08479 0.08885 0.09629 0.12564 0.13646 0.15320 0.15728 0.15913 0.15998 0.16000 0.16000 0.16001 0.16008 0.16150 0.16163 0.17790 0.19079 0.19550 0.22001 0.22009 0.22755 0.23286 0.23624 0.24970 0.25299 0.25733 0.26938 0.27659 0.28228 0.29328 0.29779 0.30139 0.31162 0.31485 0.32274 0.32364 0.32559 0.32770 0.33781 0.33893 0.33928 0.34287 0.34653 0.34810 0.34833 0.34959 0.35138 0.36671 0.39375 0.41734 0.41868 0.42135 0.42353 0.45766 0.45918 0.46050 0.46910 0.89161 0.99576 1.28388 RFO step: Lambda=-7.12759271D-07. 1 2 3 0.00230562 0.00000320 0.00000000 0.00000193 0.00000072 0.00000072 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3.64881 3.30008 2.37643 2.37535 2.68323 2.65784 1.94382 2.26682 2.94572 2.96263 2.94544 2.91975 2.89827 2.08683 2.08338 2.91661 2.08798 2.09186 2.88362 2.08691 2.68264 2.68406 2.08761 2.08781 2.08744 2.66879 2.07006 2.66970 2.07044 2.67012 2.07029 2.66946 2.07017 2.06986 1.68043 2.24780 2.01442 2.02074 1.93592 1.96384 1.88656 1.87542 1.90561 1.89561 1.92682 1.91196 1.92094 1.90634 1.93137 1.86532 2.02547 1.86850 1.86998 1.90426 1.92268 1.86600 1.98502 1.84311 1.83911 1.94510 1.94082 1.90465 2.10198 2.11238 2.06549 2.07123 2.17354 2.03839 2.11881 2.17469 1.98968 1.94443 1.96641 1.91140 1.89695 1.87227 1.86852 2.10828 2.09358 2.08128 2.10884 2.11087 2.06342 2.10153 2.08601 2.09565 2.10041 2.08469 2.09808 2.08171 2.10148 2.09999 3.17856 3.12985 -1.00285 -3.14107 1.12724 -3.11197 0.03680 0.00544 -3.12898 3.08672 -0.05091 -0.03061 3.11495 3.09701 0.99703 -1.04906 -1.08472 3.09849 1.05241 1.00841 -1.09156 -3.13765 -0.96851 -3.09917 1.18735 -3.12169 1.03083 -0.96583 1.10865 -1.02201 -3.01867 2.71493 -0.51577 -1.43229 1.62020 0.62704 -2.60365 2.64196 -0.50727 0.53436 -2.61487 -1.50572 1.62823 -3.14123 -1.06021 1.06917 -1.03789 1.04313 -3.11067 1.01096 3.09198 -1.06182 -0.99293 1.14437 -3.06133 1.11871 -3.02718 -0.94969 -3.12111 -0.98381 1.09368 -0.41721 2.72027 -2.58077 0.55671 1.55226 -1.59345 3.07076 -0.06071 0.01591 -3.11556 -3.06744 0.06290 -0.01313 3.11720 -0.00770 3.13749 3.12384 -0.01416 0.00211 -3.14075 -3.12853 0.01180 -0.00363 3.14129 3.13434 -0.00392 0.00640 -3.13853 -3.13392 0.00435 -0.00001 0.00005 0.00012 0.00016 -0.00001 -0.00009 0.00003 0.00050 -0.00005 -0.00003 0.00005 0.00005 0.00012 0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00005 -0.00004 0.00005 0.00000 -0.00002 0.00003 0.00002 -0.00003 0.00002 0.00003 0.00003 0.00004 0.00001 0.00001 0.00001 0.00001 0.00004 0.00010 -0.00004 -0.00006 -0.00006 0.00007 -0.00001 -0.00002 0.00006 -0.00004 0.00004 -0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00003 0.00003 -0.00003 0.00002 0.00002 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00002 -0.00005 -0.00010 0.00012 -0.00002 -0.00002 0.00004 -0.00003 0.00003 0.00002 -0.00005 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00002 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00004 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00001 -0.00004 -0.00001 -0.00002 0.00004 0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00001 0.00003 0.00001 -0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00000 0.00003 0.00005 0.00004 0.00006 0.00001 0.00004 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00003 -0.00003 -0.00004 -0.00004 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00005 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00012 0.00024 0.00014 0.00015 0.00000 -0.00010 0.00000 0.00006 0.00008 -0.00008 0.00006 -0.00011 0.00021 0.00005 -0.00003 -0.00001 0.00003 -0.00002 -0.00005 0.00004 -0.00005 0.00001 -0.00008 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00020 0.00001 -0.00004 0.00003 -0.00001 -0.00007 -0.00005 -0.00013 0.00007 0.00020 0.00001 -0.00002 0.00008 -0.00001 -0.00007 0.00001 -0.00003 0.00002 -0.00008 -0.00008 0.00012 0.00006 0.00008 0.00019 -0.00009 -0.00004 -0.00004 -0.00010 0.00028 -0.00031 0.00002 -0.00006 -0.00003 0.00008 -0.00004 -0.00001 0.00004 -0.00026 0.00006 0.00001 0.00001 0.00027 -0.00006 -0.00003 0.00007 -0.00004 0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00071 -0.00084 -0.00078 0.00024 -0.00032 0.00022 -0.00035 -0.00014 0.00030 -0.00011 0.00033 -0.00001 0.00001 -0.00004 -0.00024 -0.00022 -0.00027 -0.00006 -0.00004 -0.00009 0.00061 0.00073 0.00069 0.00080 0.00092 0.00088 0.00060 0.00071 0.00067 -0.00299 -0.00297 -0.00314 -0.00313 -0.00302 -0.00301 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0.00278 0.00277 0.00351 0.00284 0.00283 0.00268 0.00174 0.00209 0.00115 0.00219 0.00125 0.00088 0.00140 0.00123 0.00175 0.00138 0.00190 0.00056 0.00093 0.00054 0.00047 0.00085 0.00045 0.00021 0.00059 0.00019 -0.00147 -0.00147 -0.00155 -0.00080 -0.00081 -0.00089 -0.00054 -0.00055 -0.00062 0.00103 -0.00007 0.00064 -0.00046 0.00061 -0.00049 -0.00048 -0.00076 0.00042 0.00013 0.00057 0.00032 -0.00036 -0.00060 -0.00025 -0.00010 0.00004 0.00018 0.00013 -0.00002 0.00037 0.00022 0.00001 0.00008 -0.00014 -0.00006 0.00005 -0.00002 0.00020 0.00012 3.64886 3.30023 2.37656 2.37552 2.68311 2.65760 1.94391 2.26720 2.94564 2.96264 2.94557 2.91995 2.89851 2.08680 2.08342 2.91661 2.08788 2.09195 2.88375 2.08680 2.68278 2.68404 2.08758 2.08787 2.08751 2.66874 2.07011 2.66976 2.07053 2.67020 2.07031 2.66948 2.07019 2.06988 1.68047 2.24827 2.01426 2.02044 1.93540 1.96415 1.88684 1.87523 1.90580 1.89556 1.92739 1.91182 1.92097 1.90590 1.93125 1.86539 2.02543 1.86882 1.86940 1.90460 1.92253 1.86612 1.98517 1.84318 1.83893 1.94535 1.94102 1.90410 2.10174 2.11265 2.06540 2.07109 2.17366 2.03842 2.11889 2.17479 1.98949 1.94448 1.96633 1.91122 1.89696 1.87241 1.86859 2.10835 2.09346 2.08134 2.10888 2.11091 2.06333 2.10153 2.08596 2.09569 2.10044 2.08463 2.09811 2.08165 2.10151 2.10002 3.17848 3.12992 -1.00448 3.14003 1.12583 -3.11242 0.03586 0.00536 -3.12954 3.08604 -0.05053 -0.03167 3.11495 3.09565 0.99593 -1.05017 -1.08648 3.09699 1.05089 1.00695 -1.09276 -3.13886 -0.96514 -3.09647 1.19004 -3.11824 1.03361 -0.96306 1.11217 -1.01917 -3.01584 2.71761 -0.51402 -1.43020 1.62135 0.62923 -2.60240 2.64284 -0.50588 0.53560 -2.61312 -1.50434 1.63013 -3.14068 -1.05928 1.06971 -1.03742 1.04398 -3.11022 1.01118 3.09257 -1.06162 -0.99439 1.14289 -3.06288 1.11791 -3.02799 -0.95058 -3.12165 -0.98436 1.09305 -0.41618 2.72020 -2.58013 0.55625 1.55287 -1.59394 3.07028 -0.06148 0.01633 -3.11543 -3.06687 0.06322 -0.01349 3.11660 -0.00795 3.13739 3.12387 -0.01397 0.00225 -3.14076 -3.12816 0.01202 -0.00362 3.14138 3.13421 -0.00398 0.00644 -3.13855 -3.13372 0.00447 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000499 0.000050 0.008637 0.002306 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.075868e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 4 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 13 13 13 14 14 15 15 16 16 17 17 18 9 19 11 12 11 12 25 19 7 8 10 11 9 20 21 13 22 23 12 24 14 15 26 27 28 16 29 17 30 18 31 18 32 33 1.9309 1.7463 1.2576 1.257 1.4199 1.4065 1.0286 1.1995 1.5588 1.5678 1.5587 1.5451 1.5337 1.1043 1.1025 1.5434 1.1049 1.107 1.5259 1.1043 1.4196 1.4203 1.1047 1.1048 1.1046 1.4123 1.0954 1.4127 1.0956 1.413 1.0955 1.4126 1.0955 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 9 11 11 12 7 7 7 8 8 10 6 6 6 9 9 20 6 6 6 13 13 22 1 1 1 7 7 12 6 6 14 2 2 4 3 3 4 8 8 8 26 26 27 10 10 16 10 10 17 14 14 18 15 15 18 16 16 17 1 4 4 4 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 12 25 25 8 10 11 10 11 11 9 20 21 20 21 21 13 22 23 22 23 23 7 12 24 12 24 24 14 15 15 4 6 6 4 9 9 26 27 28 27 28 28 16 29 29 17 30 30 18 31 31 18 32 32 17 33 33 96.2815 128.7894 115.4176 115.78 110.9202 112.5199 108.0921 107.4538 109.1834 108.6106 110.3985 109.547 110.0617 109.2253 110.6595 106.8751 116.0508 107.0571 107.1421 109.1058 110.1613 106.9141 113.7331 105.6025 105.3734 111.4458 111.2009 109.1285 120.4345 121.0304 118.3441 118.673 124.5346 116.791 121.3988 124.6007 114.0001 111.4079 112.6668 109.5149 108.6871 107.2732 107.0585 120.7957 119.9533 119.2485 120.8277 120.9441 118.2252 120.4086 119.5194 120.0716 120.3447 119.4442 120.2111 119.273 120.406 120.3208 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 A59 1 19 5 8 -1 182.1181 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 19 19 19 12 12 25 25 11 11 25 25 8 8 8 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 8 8 11 11 7 7 8 8 10 10 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 1 1 7 7 24 24 6 6 15 15 6 6 14 14 10 10 29 29 10 10 30 30 14 14 31 31 15 15 32 1 1 1 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 9 9 9 11 11 11 11 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 12 24 2 6 2 6 3 9 3 9 9 20 21 9 20 21 9 20 21 13 22 23 13 22 23 13 22 23 14 15 14 15 14 15 2 4 2 4 2 4 1 12 24 1 12 24 1 12 24 26 27 28 26 27 28 26 27 28 3 4 3 4 3 4 16 29 16 29 17 30 17 30 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 -57.4593 180.0302 64.5861 -178.3026 2.1083 0.3115 -179.2775 176.8558 -2.9169 -1.7541 178.4732 177.4454 57.1255 -60.1065 -62.1496 177.5304 60.2984 57.7779 -62.542 -179.774 -55.4915 -177.5696 68.0301 -178.8595 59.0624 -55.3379 63.5212 -58.5568 -172.9571 155.554 -29.5512 -82.0641 92.8308 35.927 -149.1782 151.3731 -29.0646 30.6168 -149.8209 -86.2714 93.2909 -179.9793 -60.7458 61.2592 -59.4666 59.767 -178.2281 57.9239 177.1574 -60.8376 -56.8906 65.5675 -175.4011 64.0973 -173.4446 -54.4132 -178.8263 -56.3682 62.6632 -23.9044 155.8599 -147.8673 31.897 88.9377 -91.298 175.9414 -3.4786 0.9116 -178.5084 -175.7515 3.6038 -0.7526 178.6027 -0.4414 179.7649 178.9827 -0.8111 0.1211 -179.9516 -179.2513 0.6759 -0.208 179.9829 179.5846 -0.2245 0.3664 -179.8243 -179.5603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.22699999999986 AuxInfo=1/0/N:13,8,18,16,17,14,15,7,19,10,9,12,11,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.3,12.3,13.3,15.1,17.1,18.1/rA:33SO1O1NN1CCCCC3C3C3CC3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s6;s2s4s6;s3s4s9;s8;s10;s10;s14;s15;s16s17;s1s5;s7;s7;s8;s8;s9;s4;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.751889 0.000000 2.731125 4.534896 0.000000 3.887223 2.252009 2.284705 0.000000 2.848487 7.421399 5.497985 6.105992 0.000000 4.185287 2.453625 4.199964 2.545928 5.185666 0.000000 2.798540 3.643862 3.600554 2.800741 3.800990 1.547715 0.000000 5.328521 2.865518 5.557440 3.769528 5.885754 1.551632 2.541512 0.000000 1.825571 4.130998 2.406262 2.481727 3.681833 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74109 1.22727 0.97851 1.00650 1.11026 0.78906 1.79563 1.79617 1.80359 0.21098 0.21066 0.20933 0.66997 0.68022 0.77687 0.45265 0.45637 0.65635 1.13243 0.85919 0.96982 0.85337 1.11873 1.10052 1.19398 0.33041 0.23601 0.39583 1.13246 0.85919 0.97532 0.84208 1.07261 1.27705 1.05596 0.26747 0.40988 0.27398 1.15926 0.83094 0.83538 0.73853 1.04006 1.00720 1.04987 0.21570 0.21798 0.28869 1.16038 0.82962 0.95292 0.70697 0.78815 0.99888 0.95008 0.20008 0.16307 0.19457 1.17429 0.81378 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AuxInfo=1/0/N:13,8,18,16,17,14,15,7,19,10,9,12,11,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.3,12.3,13.3,15.1,17.1,18.1/rA:33SO1O1NN1CCCCC3C3C3CC3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s6;s2s4s6;s3s4s9;s8;s10;s10;s14;s15;s16s17;s1s5;s7;s7;s8;s8;s9;s4;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.962426 0.000000 2.936534 4.623386 0.000000 4.039924 2.304575 2.323849 0.000000 2.945342 7.445010 5.708087 6.134764 0.000000 4.309316 2.484282 4.267138 2.526077 5.114101 0.000000 2.909337 3.671833 3.667760 2.764650 3.823143 1.558808 0.000000 5.483112 2.883704 5.664695 3.786161 5.828506 1.567758 2.575457 0.000000 1.930869 4.186254 2.467165 2.460193 3.718066 2.539424 1.533696 3.931452 0.000000 4.870026 3.263185 4.880568 3.346526 5.257715 1.558657 2.592379 2.520542 3.073051 0.000000 4.731505 1.257551 3.668093 1.419906 6.241577 1.545067 2.512567 2.537123 2.931436 2.520664 0.000000 2.764365 3.643173 1.256981 1.406467 5.160358 3.011083 2.528259 4.431676 1.525948 3.693655 2.548808 0.000000 5.769500 3.316324 5.949916 4.186929 6.317949 2.639176 3.099566 1.543402 4.514709 3.951823 3.135007 4.837666 0.000000 6.060882 3.174975 5.525170 3.783765 6.611676 2.585791 3.878776 3.283418 4.190039 1.419592 2.901241 4.432256 4.714650 0.000000 4.742048 4.660186 5.434570 4.395816 4.426273 2.594072 2.974118 3.394303 3.300850 1.420343 3.799536 4.340016 4.793749 2.438680 0.000000 6.942296 4.516455 6.524060 5.028113 7.182254 3.889456 5.029844 4.504375 5.185993 2.462233 4.286215 5.525866 5.999837 1.412263 2.817280 0.000000 5.829162 5.660437 6.450215 5.505274 5.242444 3.895726 4.371751 4.585382 4.500668 2.463697 4.939731 5.454580 6.061788 2.818569 1.412746 2.438014 0.000000 6.848829 5.609645 6.941681 5.776136 6.599001 4.410824 5.236781 5.050432 5.321974 2.854269 5.142950 5.972641 6.586149 2.451740 2.451076 1.412964 1.412618 0.000000 1.746327 6.703195 4.545980 5.164800 1.199548 4.553827 3.140992 5.477429 2.741493 4.867389 5.465211 4.085154 5.903815 6.201360 4.295621 6.911144 5.271070 6.519932 0.000000 3.080840 3.782213 3.759227 2.924309 4.256256 2.191176 1.104303 2.786326 2.164972 3.539328 2.762146 2.764296 2.710185 4.728078 4.041295 5.975280 5.449203 6.283513 3.517459 0.000000 3.088812 4.573562 4.551019 3.843689 3.052882 2.196445 1.102477 2.817668 2.181925 2.844097 3.480266 3.487319 3.413246 4.250617 2.737893 5.225953 4.092500 5.171003 2.678741 1.772503 0.000000 6.397197 2.619904 6.227518 4.120571 6.803070 2.166772 3.507720 1.104909 4.699630 2.697827 2.719361 5.004614 2.172386 2.957111 3.753618 4.121614 4.724893 4.885329 6.454779 3.775463 3.821053 0.000000 5.638716 3.931246 6.299117 4.633530 5.405849 2.169391 2.844669 1.106963 4.248732 2.667873 3.475714 5.059060 2.187502 3.578252 3.087467 4.569758 4.195724 4.834544 5.281798 3.201020 2.642925 1.777043 0.000000 2.465449 4.542756 2.981188 2.975117 3.702130 2.807237 2.190168 4.271127 1.104344 2.730115 3.331708 2.156969 5.154160 3.762389 2.674520 4.518554 3.665693 4.485437 2.896786 3.093267 2.545778 4.914143 4.450183 0.000000 4.794612 2.470950 2.513179 1.028628 7.089275 3.445344 3.769455 4.564886 3.392030 4.203904 2.080380 2.072351 4.829146 4.389780 5.323038 5.586034 6.347497 6.465514 6.071465 3.799878 4.858747 4.751363 5.497966 3.872799 0.000000 5.919117 2.759201 5.602366 3.749878 6.937915 2.898793 3.426800 2.201631 4.623579 4.313925 2.808967 4.588765 1.104718 4.903946 5.357995 6.270126 6.631150 7.028673 6.358861 2.899786 4.022821 2.556920 3.113678 5.351650 4.196605 0.000000 5.211766 4.092079 5.816073 4.425452 5.648491 2.983046 2.857113 2.217425 4.288018 4.359332 3.640444 4.779051 1.104821 5.355399 4.972350 6.619840 6.313848 7.038655 5.259938 2.228442 3.011133 3.110782 2.543904 5.041501 5.140066 1.795309 0.000000 6.803350 4.039734 7.048391 5.223152 7.094409 3.571568 4.125751 2.177458 5.581615 4.697503 4.083383 5.934544 1.104625 5.329899 5.484338 6.525875 6.651686 7.115703 6.802968 3.760587 4.284365 2.465813 2.536197 6.167912 5.808180 1.779124 1.776749 0.000000 6.508812 2.430467 5.548386 3.544166 7.383326 2.785051 4.230417 3.334827 4.581226 2.183593 2.569003 4.496911 4.575929 1.095431 3.436531 2.169381 3.913795 3.437639 6.864586 4.894978 4.795509 2.783320 3.903662 4.346384 3.946501 4.547707 5.359579 5.154308 0.000000 4.125092 5.179627 5.397673 4.650845 3.387523 2.816053 2.632313 3.543836 3.029918 2.195026 4.180024 4.346453 4.737886 3.443067 1.095627 3.912416 2.158777 3.430062 3.385316 3.653159 2.050194 4.171714 3.080476 2.537148 5.648786 5.402853 4.672428 5.452030 4.359784 0.000000 7.903146 4.907721 7.202402 5.641206 8.265714 4.756817 5.994793 5.283252 6.113425 3.449228 4.911183 6.271126 6.726449 2.172416 3.912791 1.095550 3.433699 2.178995 7.965326 6.888854 6.266317 4.724831 5.433514 5.463920 6.044262 6.900050 7.445576 7.184947 2.487324 5.007942 0.000000 6.091374 6.694483 7.081568 6.384567 5.035331 4.764340 4.989257 5.404312 5.052471 3.449997 5.903201 6.157482 6.822800 3.913993 2.171982 3.434624 1.095485 2.180125 5.274745 6.059810 4.519539 5.640835 4.864519 4.171911 7.260064 7.475506 6.953763 7.385819 5.009217 2.469475 4.345058 0.000000 7.752903 6.616905 7.863383 6.795592 7.346033 5.505982 6.300012 6.098829 6.314915 3.949584 6.203483 6.959203 7.640129 3.445449 3.444496 2.182384 2.181161 1.095320 7.351229 7.358611 6.182343 5.879967 5.826935 5.411826 7.441104 8.096670 8.099434 8.120673 4.341642 4.330867 2.516297 2.516818 0.000000 0.4075045 0.2885794 0.2352341 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= 221 221 222 222 222 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 54396 LenC2= 9770 LenP2D= 31933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 8.19D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 219 220 220 221 221 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1198.32410109671 -1198.10272098715 0.221380109555 -1198.63497609660 -0.532255109447 -1198.71615516578 -0.081179069181 -1198.75330969940 -0.037154533620 -1198.75697740938 -0.003667709983 -1198.75731110352 -0.000333694140 -1198.75735721578 -0.000046112253 -1198.75736526355 -0.000008047769 -1198.75738802962 -0.000022766075 -1198.75738778491 0.000000244712 -1198.75738853649 -0.000000751579 -1198.75738899206 -0.000000455575 -1198.75738905728 -0.000000065216 -1198.75738905973 -0.000000002453 -1198.75738906000 -0.000000000263 -1198.75738906006 -0.000000000061 -1198.75738906005 0.000000000010 -1198.75738906 18 1.194863672306e+03 -5.921905613632e+03 1.972627965645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.29122445e+00 -5.25111315e-01 -1.35564624e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.038524157 0.000792469 0.015006642 0.042371142 -0.056296776 -0.008584763 -0.052038865 -0.005346422 0.047793992 -0.001105547 0.015440797 -0.008641782 0.010328866 0.078507262 -0.060904657 -0.004833448 -0.003507935 -0.003337829 0.001371901 -0.000235721 -0.013710010 0.010583489 -0.002337715 -0.004363614 0.025884972 0.000519130 0.001646996 -0.004874246 -0.002471943 0.002693521 -0.039152593 0.041692790 0.014239021 0.052665266 -0.014188526 -0.029502308 -0.002066497 -0.007505758 -0.005505836 0.003263025 -0.009373673 0.002838262 -0.004866691 0.004496227 -0.004035589 0.007866551 -0.004112415 0.004799162 0.000203805 0.010598838 -0.002714543 0.008003660 0.006348911 0.004414818 -0.003223988 -0.057970379 0.043555158 0.001263922 0.002500713 0.007013105 -0.001481046 -0.003905045 0.003992613 -0.004343156 0.001874130 0.000869089 -0.001278966 0.001102394 0.002375731 -0.007302637 -0.006686321 -0.004994412 0.000835386 0.004227896 -0.003071125 -0.000027472 -0.002441969 0.002285911 -0.004760418 0.001899941 -0.002694325 0.001662854 -0.000240666 -0.004085925 -0.000936632 -0.000798256 0.000234349 -0.001263533 0.002516467 -0.000568364 0.002785165 -0.001544175 0.001959771 -0.000136052 0.003760386 -0.000757890 0.003125940 0.002685347 0.001754829 0.078507262 0.019262301 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1198.77875646016 -1198.77916609110 -0.000409630937 -1198.77916894949 -0.000002858390 -1198.77916551126 0.000003438231 -1198.77917213801 -0.000006626755 -1198.77912537453 0.000046763483 -1198.77912585378 -0.000000479255 -1198.77912526236 0.000000591423 -1198.77912606165 -0.000000799287 -1198.77912607374 -0.000000012096 -1198.77912607504 -0.000000001301 -1198.77912607532 -0.000000000271 -1198.77912607532 -0.000000000004 -1198.77912607532 -0.000000000003 -1198.77912608 14 1.193766148550e+03 -5.877643097398e+03 1.951179440485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.154758 -18.790129 -18.784770 -14.080307 -14.036461 -10.056998 -10.047634 -9.989611 -9.975139 -9.966013 -9.944526 -9.942822 -9.925367 -9.923902 -9.923160 -9.922591 -9.921052 -9.918296 -9.898722 -7.754485 -5.778468 -5.772916 -5.762767 -1.010052 -0.993158 -0.888782 -0.854925 -0.812865 -0.790674 -0.762930 -0.710708 -0.695247 -0.692674 -0.666765 -0.627344 -0.613206 -0.575544 -0.562505 -0.558717 -0.521533 -0.498127 -0.482511 -0.470282 -0.447813 -0.442017 -0.434380 -0.422511 -0.414848 -0.408513 -0.403983 -0.399199 -0.394045 -0.384623 -0.371618 -0.365466 -0.359080 -0.356227 -0.348415 -0.340003 -0.335454 -0.322362 -0.321429 -0.318239 -0.315198 -0.310158 -0.298902 -0.277382 -0.262576 -0.246842 -0.245750 -0.242964 -0.235159 -0.109037 -0.080300 -0.061496 -0.056804 -0.043446 -0.021688 -0.016209 -0.000300 0.048226 0.061659 0.064144 0.072262 0.084309 0.091767 0.098114 0.105276 0.110252 0.119248 0.121739 0.127634 0.139988 0.144885 0.146078 0.150780 0.156078 0.166053 0.173055 0.180232 0.185920 0.195944 0.200183 0.213753 0.217412 0.232755 0.235039 0.246968 0.251064 0.257253 0.261995 0.266525 0.274700 0.282469 0.285870 0.291699 0.306060 0.311273 0.316133 0.317897 0.332626 0.337774 0.344782 0.350339 0.357300 0.362457 0.370022 0.378716 0.380811 0.390160 0.400208 0.406336 0.414547 0.416425 0.423595 0.429513 0.434247 0.447805 0.461403 0.476658 0.478541 0.487753 0.504405 0.504634 0.513929 0.521300 0.526378 0.542022 0.558490 0.572139 0.580324 0.581717 0.590483 0.604875 0.618128 0.628552 0.641346 0.653083 0.673357 0.681082 0.684152 0.721173 0.727088 0.750576 0.771592 0.780959 0.793683 0.804878 0.813857 0.857502 0.863271 0.870372 0.897760 0.898172 0.912615 0.920920 0.929697 0.947402 0.978317 0.998818 1.002275 1.018691 1.036480 1.060927 1.084609 1.094073 1.117990 1.149867 1.155531 1.165397 1.193435 1.203905 1.227049 1.272685 1.296939 1.344844 1.364182 1.375066 1.421702 1.473477 1.525186 1.642670 1.741695 5.075475 5.106549 5.198221 7.369909 22.297944 22.372458 22.450832 22.473962 22.519343 22.543284 22.575152 22.578925 22.624192 22.642862 22.663283 22.673151 22.694775 22.768462 31.448014 31.466102 41.505792 41.552130 191.615647 121.096227 29.116968 29.116381 22.043090 22.047998 15.956918 15.956119 15.955792 15.949806 15.957337 15.955584 15.954849 15.954152 15.955418 15.955364 15.956075 15.954073 15.957392 15.957059 18.394453 17.453507 17.462413 17.476039 2.417292 2.615607 2.239524 2.209255 1.490133 1.667709 1.699784 1.895373 1.517204 1.609813 1.744588 1.447052 1.734569 1.427973 1.461145 1.474013 1.330341 1.399380 1.202085 1.342415 1.769227 1.490495 1.380568 1.774912 1.410583 1.464550 1.357416 1.743094 1.609976 1.465753 1.508991 1.295647 1.416615 1.532154 1.458071 1.404176 1.151048 1.867824 1.353694 1.382175 1.301226 1.455461 1.565919 2.177738 2.259689 1.562850 2.041932 1.390295 1.782727 2.197604 2.011374 1.537908 1.445960 2.014988 2.455003 1.998662 2.119563 1.456560 1.254377 1.262515 1.478457 1.440211 1.523278 1.326644 1.176490 1.311436 1.175315 1.627693 1.194061 1.529900 1.290951 1.871702 1.596931 1.559532 1.336617 1.459958 1.271131 1.372386 1.315015 1.419201 1.265575 1.314466 1.433736 1.403644 1.433405 1.457160 1.594476 1.890703 1.387433 1.484353 1.629014 1.556074 1.452464 1.739115 1.600133 1.756601 1.572814 1.715112 1.717742 1.854027 1.811685 1.861434 1.846864 1.808015 2.040440 2.099130 1.880716 2.062745 1.867679 2.101452 2.334788 1.864238 2.243536 2.144198 2.151081 2.122858 2.176250 2.922920 1.980694 2.155981 2.351796 2.082354 2.165291 2.203536 2.248281 2.204553 1.877384 2.131790 2.225708 2.750152 2.695927 1.806840 2.584262 2.036576 2.272467 2.316542 2.684037 2.641572 2.784004 2.618335 2.511814 2.763660 2.658404 2.572509 2.868344 2.744180 2.983782 2.611214 2.781822 2.859611 2.796351 3.125709 2.968050 2.998781 2.984391 2.994340 3.039598 2.995890 3.001653 3.040467 3.060560 2.659159 2.623408 2.701960 2.722169 2.732335 2.775193 2.763287 2.643140 3.036381 2.835632 3.285897 3.595714 2.841807 2.798952 3.451990 3.254652 3.129914 5.151593 5.293375 13.832410 13.873643 13.880121 29.747901 57.407578 57.407226 57.407969 57.402158 57.409896 57.406314 57.400193 57.405446 57.389577 57.394869 57.389221 57.398146 57.396671 57.382845 80.074258 80.060873 105.844194 105.840214 495.228922 1.193766148550D+03 PT3846.200S 2017-11-16T23:28:20.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.428516 -0.190283 -0.166015 -0.383603 0.055275 0.169423 -0.506146 -0.418879 -0.660312 0.424737 0.109495 0.210203 -0.733688 -0.401503 -0.400882 -0.241822 -0.258863 -0.241803 -0.421277 0.261163 0.259665 0.243834 0.219465 0.361839 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0.25725 0.26200 0.26652 0.27470 0.28247 0.28587 0.29170 0.30606 0.31127 0.31613 0.31790 0.33263 0.33777 0.34478 0.35034 0.35730 0.36246 0.37002 0.37872 0.38081 0.39016 0.40021 0.40634 0.41455 0.41642 0.42360 0.42951 0.43425 0.44781 0.46140 0.47666 0.47854 0.48775 0.50441 0.50463 0.51393 0.52130 0.52638 0.54202 0.55849 0.57214 0.58032 0.58172 0.59048 0.60487 0.61813 0.62855 0.64135 0.65308 0.67336 0.68108 0.68415 0.72117 0.72709 0.75058 0.77159 0.78096 0.79368 0.80488 0.81386 0.85750 0.86327 0.87037 0.89776 0.89817 0.91261 0.92092 0.92970 0.94740 0.97832 0.99882 1.00227 1.01869 1.03648 1.06093 1.08461 1.09407 1.11799 1.14987 1.15553 1.16540 1.19344 1.20390 1.22705 1.27269 1.29694 1.34484 1.36418 1.37507 1.42170 1.47348 1.52519 1.64267 1.74169 5.07547 5.10655 5.19822 7.36991 22.29794 22.37246 22.45083 22.47396 22.51934 22.54328 22.57515 22.57893 22.62419 22.64286 22.66328 22.67315 22.69477 22.76846 31.44801 31.46610 41.50579 41.55213 191.61565 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74113 1.22721 0.97945 1.00606 1.11649 0.81549 1.79511 1.79429 1.80328 0.21142 0.21124 0.20967 0.65730 0.65033 0.76773 0.49949 0.45614 0.67967 1.13253 0.85912 0.97414 0.87235 1.09748 1.07934 1.19652 0.34133 0.25685 0.41032 1.13256 0.85912 0.97959 0.86076 1.05491 1.26849 1.04237 0.29189 0.42231 0.28371 1.15924 0.83096 0.83591 0.72816 1.04104 1.01610 1.04971 0.20485 0.21629 0.27242 1.16050 0.82955 0.96088 0.74414 0.80089 0.95817 0.93076 0.21824 0.17915 0.21158 1.17434 0.81381 0.71906 0.61526 0.86237 0.85196 0.87397 -0.04685 -0.03679 0.01423 1.17425 0.81411 0.71634 0.69153 0.87752 0.93153 0.86772 0.12223 0.25703 0.07009 1.17431 0.81414 0.72362 0.66066 0.90355 0.91194 0.83617 0.15610 0.14171 0.08561 1.17438 0.81394 0.71210 0.82340 0.81268 0.88106 0.90624 0.17104 0.17803 0.12470 1.17441 0.81383 0.74918 0.44084 0.86193 0.90215 0.81054 -0.06894 -0.20202 0.10801 1.17461 0.81386 0.79331 0.30802 0.77355 0.87808 0.80334 0.09566 0.10114 0.14670 1.17456 0.81405 0.79478 0.22973 0.80069 0.85412 0.81902 0.07813 0.13277 0.10356 1.17422 0.81436 0.72265 0.70100 0.90004 0.90306 0.90959 0.19498 0.18974 0.21590 1.17436 0.81400 0.75039 0.57142 0.87267 0.95220 0.79570 0.06522 0.21189 0.18554 1.17436 0.81400 0.74858 0.56496 0.89952 0.91162 0.80968 0.17192 0.06005 0.24398 1.17442 0.81410 0.75491 0.53894 0.89127 0.91693 0.79561 0.15297 -0.02410 0.22225 1.17441 0.81410 0.75477 0.54138 0.87222 0.94155 0.79042 0.02508 0.16024 0.17557 1.17442 0.81415 0.75582 0.54371 0.88770 0.92082 0.79386 0.12863 0.02802 0.19205 1.17462 0.81394 0.79163 0.46430 0.81287 0.87880 0.84659 0.21327 0.16809 0.19600 0.51069 0.21606 0.51133 0.22280 0.51114 0.24469 0.51244 0.26778 0.50279 0.13817 0.48037 0.16088 0.50980 0.25044 0.51291 0.26765 0.50944 0.25966 0.51350 0.21476 0.51730 0.23240 0.51541 0.25226 0.51511 0.24782 0.51511 0.24897 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.378493 -0.219969 -0.195698 -0.354687 0.006144 0.158638 -0.522357 -0.407795 -0.597550 0.410087 0.111744 0.198598 -0.725558 -0.393408 -0.398673 -0.237308 -0.249736 -0.239176 -0.360114 0.273248 0.265874 0.244169 0.219776 0.359046 0.358748 0.239761 0.219444 0.230902 0.271745 0.250299 0.232324 0.237068 0.235917 0.00000 1.10910854e+00 -4.77959092e-01 -2.05143262e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8191 -1.2149 -0.5214 3.1137 -123.6117 -130.7200 -122.3591 11.7159 6.5967 6.2636 1.9519 -5.1564 3.2045 11.7159 6.5967 6.2636 137.4491 -51.1886 -7.0897 53.1601 -8.8745 7.3145 54.6912 -32.9479 35.4699 -13.4884 -3444.4230 -2516.0515 -1276.2711 157.2055 159.1214 373.4095 33.8996 24.8478 -7.0740 -987.7655 -864.6738 -603.3213 62.1733 -59.7020 51.2691 0 -1198.7791261 4.312E-9 8.69E-5 1.4511992,-3.8336671,2.3824679,8.7104911,4.9045195,4.656838 C01 [X(C14H14N2O2S1)] 1.1091085 -0.4779591 -0.2051433 @ 0.000006754 -0.000035916 0.000035955 0.000050060 -0.000107872 0.000010248 -0.000131650 -0.000013280 0.000096321 -0.000038352 0.000170348 -0.000141179 0.000128761 0.000387237 -0.000293962 -0.000079770 0.000009561 -0.000052437 0.000159749 -0.000063803 -0.000110920 0.000041343 -0.000103469 0.000005620 -0.000123528 0.000063205 -0.000070644 -0.000073716 0.000085033 -0.000030542 -0.000011103 0.000046873 0.000093338 0.000178537 -0.000098940 0.000056206 -0.000039242 -0.000009994 0.000020373 0.000101576 -0.000003631 -0.000006380 0.000034135 -0.000041048 0.000055021 -0.000028733 -0.000056763 -0.000004903 0.000024940 0.000004527 0.000009116 0.000010276 0.000034906 0.000002736 -0.000106619 -0.000326489 0.000284949 -0.000009444 -0.000003570 0.000009026 0.000008269 0.000023507 0.000000473 -0.000026321 0.000010231 -0.000005357 -0.000005631 0.000053616 0.000015749 -0.000036783 -0.000050302 0.000041342 -0.000015412 -0.000019926 0.000021332 0.000006374 0.000027945 -0.000012058 -0.000032202 0.000025102 0.000011396 0.000020070 0.000027873 -0.000028962 -0.000025547 -0.000030621 0.000004964 0.000000135 0.000020289 -0.000027871 0.000004164 -0.000021736 0.000001331 0.000001527 0.000002857 -0.000000113 0.000007383 -0.000005749 0.000009830 260.22699999999986 AuxInfo=1/0/N:13,8,18,16,17,14,15,7,19,10,9,12,11,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.3,12.3,13.3,15.1,17.1,18.1/rA:33SO1O1NN1CCCCC3C3C3CC3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s6;s2s4s6;s3s4s9;s8;s10;s10;s14;s15;s16s17;s1s5;s7;s7;s8;s8;s9;s4;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000213551 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H14N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.22699999999986 0 1 AuxInfo=1/0/N:13,8,18,16,17,14,15,7,19,10,9,12,11,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.3,12.3,13.3,15.1,17.1,18.1/rA:33SO1O1NN1CCCCC3C3C3CC3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s6;s2s4s6;s3s4s9;s8;s10;s10;s14;s15;s16s17;s1s5;s7;s7;s8;s8;s9;s4;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8730.inp" -scrdir="/scratch/" chk=000213551-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 000213551 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000467 0.000123 0.058657 0.011908 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.122432e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1533.9183580235 226 524 226 72 72 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.22699999999986 AuxInfo=1/0/N:13,8,18,16,17,14,15,7,19,10,9,12,11,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.3,12.3,13.3,15.1,17.1,18.1/rA:33SO1O1NN1CCCCC3C3C3CC3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s6;s2s4s6;s3s4s9;s8;s10;s10;s14;s15;s16s17;s1s5;s7;s7;s8;s8;s9;s4;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.962426 0.000000 2.936534 4.623386 0.000000 4.039924 2.304574 2.323850 0.000000 2.945343 7.445010 5.708087 6.134764 0.000000 4.309316 2.484282 4.267138 2.526077 5.114101 0.000000 2.909337 3.671833 3.667761 2.764650 3.823142 1.558808 0.000000 5.483112 2.883704 5.664696 3.786161 5.828506 1.567759 2.575457 0.000000 1.930869 4.186254 2.467165 2.460193 3.718067 2.539424 1.533696 3.931452 0.000000 4.870027 3.263185 4.880568 3.346527 5.257715 1.558657 2.592379 2.520541 3.073051 0.000000 4.731505 1.257550 3.668094 1.419906 6.241578 1.545068 2.512568 2.537123 2.931436 2.520664 0.000000 2.764365 3.643172 1.256981 1.406468 5.160357 3.011083 2.528260 4.431676 1.525948 3.693655 2.548808 0.000000 5.769499 3.316325 5.949917 4.186929 6.317949 2.639177 3.099567 1.543402 4.514709 3.951823 3.135008 4.837666 0.000000 6.060882 3.174975 5.525170 3.783765 6.611675 2.585790 3.878777 3.283419 4.190038 1.419591 2.901241 4.432256 4.714650 0.000000 4.742048 4.660186 5.434570 4.395816 4.426273 2.594071 2.974118 3.394303 3.300850 1.420343 3.799536 4.340015 4.793749 2.438680 0.000000 6.942296 4.516455 6.524061 5.028113 7.182254 3.889455 5.029844 4.504375 5.185993 2.462233 4.286215 5.525866 5.999837 1.412263 2.817280 0.000000 5.829162 5.660437 6.450215 5.505274 5.242443 3.895726 4.371751 4.585382 4.500668 2.463698 4.939731 5.454579 6.061788 2.818569 1.412747 2.438014 0.000000 6.848829 5.609645 6.941681 5.776137 6.599001 4.410824 5.236782 5.050432 5.321974 2.854269 5.142950 5.972641 6.586150 2.451740 2.451076 1.412964 1.412618 0.000000 1.746327 6.703195 4.545980 5.164801 1.199548 4.553828 3.140992 5.477430 2.741493 4.867390 5.465212 4.085154 5.903815 6.201360 4.295622 6.911144 5.271070 6.519933 0.000000 3.080840 3.782213 3.759228 2.924309 4.256256 2.191177 1.104303 2.786326 2.164971 3.539328 2.762146 2.764296 2.710184 4.728078 4.041295 5.975280 5.449204 6.283513 3.517460 0.000000 3.088812 4.573562 4.551019 3.843690 3.052882 2.196446 1.102476 2.817668 2.181925 2.844097 3.480266 3.487319 3.413246 4.250618 2.737893 5.225953 4.092500 5.171003 2.678742 1.772504 0.000000 6.397197 2.619904 6.227518 4.120571 6.803070 2.166772 3.507721 1.104909 4.699630 2.697827 2.719361 5.004614 2.172387 2.957111 3.753618 4.121615 4.724894 4.885329 6.454779 3.775463 3.821054 0.000000 5.638716 3.931246 6.299117 4.633530 5.405849 2.169391 2.844669 1.106963 4.248732 2.667872 3.475714 5.059060 2.187502 3.578252 3.087467 4.569759 4.195724 4.834544 5.281798 3.201020 2.642925 1.777043 0.000000 2.465449 4.542755 2.981187 2.975117 3.702131 2.807236 2.190168 4.271127 1.104344 2.730115 3.331708 2.156968 5.154160 3.762388 2.674520 4.518554 3.665693 4.485437 2.896787 3.093267 2.545779 4.914143 4.450183 0.000000 4.794612 2.470950 2.513180 1.028628 7.089275 3.445344 3.769456 4.564887 3.392030 4.203904 2.080380 2.072352 4.829147 4.389780 5.323038 5.586034 6.347497 6.465514 6.071466 3.799878 4.858748 4.751363 5.497966 3.872799 0.000000 5.919117 2.759201 5.602367 3.749878 6.937915 2.898793 3.426801 2.201630 4.623578 4.313925 2.808967 4.588765 1.104718 4.903946 5.357995 6.270126 6.631150 7.028672 6.358861 2.899786 4.022821 2.556919 3.113678 5.351650 4.196606 0.000000 5.211765 4.092079 5.816073 4.425452 5.648491 2.983046 2.857113 2.217425 4.288017 4.359332 3.640444 4.779051 1.104820 5.355399 4.972349 6.619840 6.313848 7.038655 5.259939 2.228442 3.011133 3.110782 2.543904 5.041500 5.140066 1.795309 0.000000 6.803349 4.039734 7.048391 5.223152 7.094408 3.571568 4.125751 2.177457 5.581614 4.697502 4.083383 5.934544 1.104625 5.329899 5.484338 6.525875 6.651686 7.115703 6.802969 3.760587 4.284365 2.465812 2.536196 6.167912 5.808180 1.779124 1.776749 0.000000 6.508811 2.430468 5.548387 3.544167 7.383326 2.785050 4.230417 3.334827 4.581226 2.183593 2.569003 4.496911 4.575930 1.095431 3.436530 2.169381 3.913795 3.437639 6.864586 4.894978 4.795509 2.783320 3.903661 4.346383 3.946501 4.547707 5.359578 5.154307 0.000000 4.125092 5.179627 5.397673 4.650845 3.387523 2.816052 2.632312 3.543836 3.029918 2.195026 4.180024 4.346452 4.737886 3.443067 1.095627 3.912416 2.158777 3.430062 3.385316 3.653159 2.050194 4.171714 3.080476 2.537148 5.648786 5.402852 4.672428 5.452029 4.359783 0.000000 7.903146 4.907721 7.202402 5.641206 8.265714 4.756816 5.994793 5.283252 6.113424 3.449227 4.911183 6.271126 6.726449 2.172415 3.912791 1.095550 3.433699 2.178995 7.965326 6.888854 6.266317 4.724830 5.433513 5.463920 6.044261 6.900049 7.445575 7.184945 2.487324 5.007941 0.000000 6.091374 6.694483 7.081568 6.384567 5.035331 4.764339 4.989257 5.404312 5.052471 3.449997 5.903201 6.157481 6.822800 3.913993 2.171982 3.434624 1.095485 2.180125 5.274745 6.059810 4.519539 5.640835 4.864520 4.171911 7.260064 7.475506 6.953763 7.385819 5.009216 2.469475 4.345057 0.000000 7.752903 6.616906 7.863383 6.795593 7.346032 5.505982 6.300012 6.098829 6.314915 3.949585 6.203484 6.959202 7.640130 3.445449 3.444497 2.182384 2.181161 1.095321 7.351229 7.358611 6.182343 5.879968 5.826936 5.411826 7.441104 8.096671 8.099434 8.120672 4.341642 4.330867 2.516298 2.516818 0.000000 C14H14N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.22699999999986 AuxInfo=1/0/N:13,8,18,16,17,14,15,7,19,10,9,12,11,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.3,12.3,13.3,15.1,17.1,18.1/rA:33SO1O1NN1CCCCC3C3C3CC3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s6;s2s4s6;s3s4s9;s8;s10;s10;s14;s15;s16s17;s1s5;s7;s7;s8;s8;s9;s4;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4075044 0.2885794 0.2352341 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= 10731 NPrTT= 54396 LenC2= 9770 LenP2D= 31933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 8.19D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 220 221 221 222 222 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1198.34342979868 -1197.84134651509 0.502083283588 -1198.46431087845 -0.622964363360 -1198.75640598815 -0.292095109703 -1198.75179754784 0.004608440307 -1198.75783918036 -0.006041632517 -1198.77866001637 -0.020820836006 -1198.77887566461 -0.000215648247 -1198.77892849946 -0.000052834845 -1198.77893541342 -0.000006913958 -1198.77919734724 -0.000261933827 -1198.77919751448 -0.000000167239 -1198.77919772669 -0.000000212208 -1198.77919807493 -0.000000348245 -1198.77919816424 -0.000000089310 -1198.77919816778 -0.000000003537 -1198.77919816838 -0.000000000601 -1198.77919816854 -0.000000000153 -1198.77919816856 -0.000000000020 -1198.77919817 19 1.193765586260e+03 -5.877641934503e+03 1.951178792051e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 402653184 MDV= 73478531 LenX= 73478531 LenY= 73427014 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858008. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 3.36D+02 9.46D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.71D+02 3.50D+00. 99 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 8.70D-01 9.87D-02. 99 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 8.33D-04 3.68D-03. 78 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.79D-07 3.57D-05. 15 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.13D-11 3.51D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 2.79D-15 4.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 492 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.989 5.330 192.022 8.599 11.442 143.466 365.333 29.229 379.500 7.636 53.892 268.591 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3086.100S 2017-11-16T23:42:19.000+01:00 -88.15477 -18.79014 -18.78477 -14.08032 -14.03647 -10.05701 -10.04763 -9.98962 -9.97514 -9.96602 -9.94454 -9.94285 -9.92539 -9.92392 -9.92318 -9.92261 -9.92107 -9.91828 -9.89871 -7.75449 -5.77848 -5.77292 -5.76278 -1.01006 -0.99316 -0.88879 -0.85493 -0.81287 -0.79068 -0.76293 -0.71071 -0.69525 -0.69268 -0.66676 -0.62735 -0.61321 -0.57555 -0.56252 -0.55872 -0.52153 -0.49813 -0.48251 -0.47028 -0.44781 -0.44202 -0.43438 -0.42252 -0.41485 -0.40852 -0.40398 -0.39920 -0.39405 -0.38463 -0.37162 -0.36546 -0.35908 -0.35623 -0.34842 -0.34001 -0.33547 -0.32237 -0.32143 -0.31824 -0.31520 -0.31016 -0.29890 -0.27738 -0.26258 -0.24685 -0.24576 -0.24297 -0.23516 -0.10904 -0.08032 -0.06151 -0.05682 -0.04345 -0.02169 -0.01621 -0.00031 0.04822 0.06166 0.06412 0.07225 0.08431 0.09175 0.09810 0.10528 0.11025 0.11924 0.12174 0.12763 0.13999 0.14489 0.14607 0.15077 0.15606 0.16604 0.17305 0.18022 0.18592 0.19594 0.20018 0.21375 0.21741 0.23275 0.23503 0.24693 0.25106 0.25724 0.26198 0.26646 0.27467 0.28243 0.28584 0.29167 0.30605 0.31126 0.31614 0.31791 0.33261 0.33776 0.34476 0.35033 0.35727 0.36243 0.36997 0.37868 0.38081 0.39015 0.40016 0.40630 0.41455 0.41641 0.42358 0.42948 0.43424 0.44780 0.46140 0.47665 0.47852 0.48774 0.50438 0.50461 0.51390 0.52127 0.52634 0.54200 0.55847 0.57203 0.58033 0.58170 0.59048 0.60486 0.61814 0.62856 0.64139 0.65306 0.67339 0.68107 0.68413 0.72116 0.72709 0.75058 0.77160 0.78096 0.79368 0.80484 0.81385 0.85746 0.86328 0.87036 0.89777 0.89815 0.91260 0.92092 0.92970 0.94741 0.97829 0.99878 1.00227 1.01868 1.03650 1.06092 1.08461 1.09407 1.11796 1.14989 1.15551 1.16541 1.19342 1.20390 1.22703 1.27267 1.29694 1.34486 1.36417 1.37507 1.42171 1.47346 1.52517 1.64265 1.74171 5.07547 5.10654 5.19821 7.36990 22.29793 22.37244 22.45083 22.47396 22.51934 22.54327 22.57514 22.57893 22.62418 22.64285 22.66328 22.67313 22.69476 22.76844 31.44801 31.46609 41.50578 41.55213 191.61564 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.378497 -0.220045 -0.195637 -0.354922 0.006187 0.158419 -0.522233 -0.407648 -0.597745 0.409577 0.112170 0.198636 -0.725326 -0.393201 -0.398637 -0.237288 -0.249702 -0.239140 -0.360156 0.273242 0.265911 0.244134 0.219754 0.359088 0.358773 0.239679 0.219384 0.230851 0.271711 0.250359 0.232332 0.237066 0.235908 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O N N C C C C C C C C C C C C C C 0.378497 -0.220045 -0.195637 0.003851 0.006187 0.158419 0.016921 0.056240 -0.238657 0.409577 0.112170 0.198636 -0.035412 -0.121490 -0.148277 -0.004956 -0.012635 -0.003232 -0.360156 0.00000 -1.18772072e+00 -2.51267689e-01 1.64026357e-01 1.96988647e+02 5.33045632e+00 1.92021608e+02 8.59934469e+00 1.14418955e+01 1.43466453e+02 -0.0016 -0.0010 0.0014 5.5879 10.1322 11.8445 26.2636 36.7295 58.4311 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1599 36.6292 58.4188 62.3238 83.8399 102.3855 108.4787 147.1121 158.0895 172.2803 196.5957 229.1372 257.5938 275.7666 300.1483 312.1616 347.3630 371.5123 382.3179 397.4367 404.1286 439.0734 446.1809 520.4053 539.4448 577.9268 598.9852 616.7192 627.9594 667.0295 688.5422 702.3537 708.4946 754.7787 764.9536 773.4628 808.9623 814.0694 859.9052 887.4348 926.1508 956.4204 985.9196 989.9742 992.5799 1003.7408 1005.9536 1035.1475 1065.6934 1090.2935 1099.5948 1108.8448 1138.8005 1170.5315 1178.8836 1193.8143 1199.0999 1208.9292 1235.3214 1270.1853 1304.0560 1323.4612 1331.5370 1334.5602 1337.4050 1376.6332 1377.0875 1395.2477 1436.0325 1458.7429 1478.6283 1483.3079 1485.6254 1498.3986 1589.3067 1608.1094 1626.4580 1634.4529 2099.2286 2986.8030 3001.6114 3026.1667 3040.3119 3057.5009 3081.2217 3086.9653 3088.4354 3128.3713 3133.8063 3145.0526 3153.7321 3168.6750 3476.0108 9.0857 4.4608 12.6724 5.8798 4.3953 2.8895 3.8105 9.2797 5.7900 2.4625 2.5972 4.8006 7.7856 2.2075 3.0430 3.5892 7.5775 4.2970 8.7268 3.6106 2.8994 8.7909 5.7571 3.9969 3.9232 6.5587 5.0006 6.4443 10.5754 4.7895 3.5844 4.5739 1.8546 1.9742 1.6098 2.4872 1.5737 2.3328 1.2501 2.7912 1.5343 2.2197 1.4886 4.6102 2.1364 1.3244 1.9877 2.1938 3.2162 2.0838 2.0432 2.6460 1.8429 2.0307 1.0890 1.3293 2.7744 1.1850 1.9917 1.7577 1.7400 1.7252 1.4262 1.3475 1.5457 2.2999 3.3069 1.2081 2.2413 1.0808 1.1792 1.4211 1.1183 1.1557 5.7825 5.8652 9.6620 6.0837 12.7368 1.0361 1.0617 1.0634 1.0802 1.1001 1.0986 1.1020 1.1015 1.0849 1.0874 1.0918 1.0959 1.1016 1.0760 0.0037 0.0035 0.0255 0.0135 0.0182 0.0178 0.0264 0.1183 0.0853 0.0431 0.0591 0.1485 0.3044 0.0989 0.1615 0.2061 0.5387 0.3494 0.7515 0.3360 0.2790 0.9985 0.6753 0.6378 0.6726 1.2907 1.0571 1.4441 2.4570 1.2555 1.0012 1.3294 0.5485 0.6627 0.5550 0.8767 0.6068 0.9108 0.5446 1.2951 0.7754 1.1963 0.8526 2.6620 1.2401 0.7861 1.1851 1.3850 2.1521 1.4595 1.4555 1.9168 1.4081 1.6393 0.8917 1.1162 2.3503 1.0204 1.7907 1.6708 1.7434 1.7804 1.4899 1.4140 1.6290 2.5680 3.6949 1.3857 2.7232 1.3551 1.5189 1.8422 1.4543 1.5288 8.6056 8.9365 15.0592 9.5755 33.0696 5.4460 5.6360 5.7377 5.8830 6.0591 6.1450 6.1873 6.1904 6.2559 6.2917 6.3628 6.4221 6.5167 7.6599 1.8840 0.1549 1.9179 0.8651 2.2533 0.3775 3.0755 10.0101 0.5011 0.3405 0.4058 1.6250 3.1504 0.2873 2.9211 1.7399 8.9977 6.0398 1.1715 7.2269 0.6349 6.9411 2.2549 3.7370 18.8542 14.2534 9.3692 0.0075 4.2134 1.2223 14.0950 17.4444 49.4953 15.8034 34.4228 6.4822 68.0571 49.6429 1.1257 0.3406 2.2673 1.1447 0.0398 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