Gaussian 09 GINC-KIMIK2070 CBGUSER 000261937 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 188.14449999999994 0 1 AuxInfo=1/0/N:10,11,12,13,5,6,7,14,15,8,9,3,4,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.2,9.2,12.1,13.1/rA:35NNN1N1CCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1;s2;s8;s8;s9;s9;s3s8;s4s9;s5;s5;s6;s6;s7;s7;s1;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3046.inp" -scrdir="/scratch/" chk=000261937.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 000261937 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 8 22 7 9 23 14 15 6 7 16 17 18 19 20 21 10 11 14 12 13 15 24 25 26 27 28 29 30 31 32 33 34 35 1.4951 1.4949 1.0252 1.4951 1.4949 1.0252 1.1537 1.1537 1.5372 1.5372 1.108 1.108 1.1187 1.111 1.1187 1.111 1.5427 1.5392 1.485 1.5427 1.5392 1.485 1.0961 1.0971 1.0946 1.1014 1.096 1.0945 1.0961 1.0971 1.0946 1.1014 1.096 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 6 6 8 7 7 9 6 6 6 7 7 16 1 1 1 5 5 18 2 2 2 5 5 20 1 1 1 10 10 11 2 2 2 12 12 13 8 8 8 24 24 25 8 8 8 27 27 28 9 9 9 30 30 31 9 9 9 33 33 34 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 22 22 9 23 23 7 16 17 16 17 17 5 18 19 18 19 19 5 20 21 20 21 21 10 11 14 11 14 14 12 13 15 13 15 15 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 115.1049 110.5789 109.8175 115.1075 110.5768 109.8185 112.1565 108.9193 110.5956 110.5938 108.9207 105.4455 110.0765 107.5517 112.9627 109.26 109.7904 107.0774 110.0685 107.5593 112.9631 109.2597 109.7903 107.0784 113.8004 107.456 108.6446 110.5654 107.8728 108.3709 113.8026 107.4566 108.643 110.5644 107.8731 108.3701 112.0503 111.4213 111.4639 106.9276 107.6822 107.0237 110.7912 111.5727 111.9686 107.3936 107.2179 107.6674 112.0513 111.4206 111.4642 106.9264 107.6824 107.0241 110.792 111.5721 111.9689 107.3922 107.2198 107.6664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A61 A62 A63 A64 3 4 3 4 14 15 14 15 8 9 8 9 2 1 2 1 -1 -1 -2 -2 181.3652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.3651 179.9117 179.9027 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 8 8 8 22 22 22 6 6 6 22 22 22 9 9 9 23 23 23 7 7 7 23 23 23 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 1 1 1 11 11 11 14 14 14 1 1 1 10 10 10 14 14 14 2 2 2 13 13 13 15 15 15 2 2 2 12 12 12 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 18 19 5 18 19 10 11 14 10 11 14 5 20 21 5 20 21 12 13 15 12 13 15 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 171.6146 -69.4421 48.4965 46.457 165.4003 -76.6611 -64.1502 173.0876 56.0368 61.4022 -61.36 -178.4108 171.7228 -69.3344 48.6105 46.5635 165.5064 -76.5488 -64.107 173.1301 56.0808 61.4455 -61.3174 -178.3667 75.3162 -42.5764 -159.727 -161.9289 80.1784 -36.9722 -46.4896 -164.3822 78.4672 75.3206 -42.5763 -159.7278 -46.482 -164.379 78.4696 -161.9212 80.1818 -36.9696 60.7938 -179.4465 -59.9623 -178.1653 -58.4056 61.0786 -59.8272 59.9325 179.4166 -51.9715 -171.5729 67.6704 -176.7082 63.6904 -57.0663 65.2579 -54.3435 -175.1001 60.8195 -179.4222 -59.9377 -178.1379 -58.3796 61.1048 -59.8012 59.9572 179.4416 -51.9643 -171.564 67.6807 -176.7036 63.6967 -57.0586 65.2632 -54.3365 -175.0918 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 210 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7681 LenP2D= 24990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.98D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00230 0.00247 0.00260 0.00296 0.00363 0.00437 0.00478 0.00684 0.01312 0.01527 0.01672 0.03452 0.04063 0.04371 0.04578 0.04688 0.04780 0.05148 0.05338 0.05416 0.05463 0.05522 0.05625 0.05650 0.05662 0.05700 0.05710 0.05955 0.06411 0.06779 0.07295 0.07595 0.07956 0.08296 0.08710 0.08843 0.08954 0.09183 0.12094 0.12712 0.12924 0.13048 0.13327 0.14814 0.15402 0.15912 0.16000 0.16000 0.16000 0.16001 0.16019 0.16053 0.16061 0.16110 0.16117 0.17399 0.18071 0.19683 0.19945 0.21849 0.22562 0.24082 0.26281 0.27433 0.28301 0.28620 0.28735 0.28802 0.29106 0.31615 0.31701 0.32491 0.32498 0.32548 0.32832 0.32837 0.32928 0.32987 0.33374 0.33519 0.33560 0.33965 0.34007 0.34011 0.34116 0.34122 0.34135 0.34144 0.34283 0.34288 0.34297 0.34330 0.37592 0.43133 0.43515 0.45245 1.22016 1.32138 RFO step: Lambda=-6.52281237D-07. 1 2 3 0.00170049 0.00000211 0.00000000 0.00000158 0.00000005 0.00000005 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 A61 A62 A63 A64 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 2.78813 2.80688 1.94196 2.78824 2.80710 1.94202 2.25347 2.25347 2.92108 2.92095 2.09721 2.09722 2.08812 2.10972 2.08815 2.10975 2.95881 2.93752 2.82360 2.95880 2.93749 2.82355 2.08575 2.08734 2.08956 2.08270 2.08471 2.09133 2.08573 2.08733 2.08956 2.08270 2.08468 2.09134 2.07902 1.99453 1.93957 2.07861 1.99440 1.93921 1.96589 1.89079 1.92849 1.92818 1.89111 1.85642 1.93861 1.87048 1.98523 1.87974 1.90473 1.88104 1.93831 1.87051 1.98530 1.87980 1.90486 1.88109 1.98468 1.88522 1.89167 1.93013 1.88063 1.88915 1.98459 1.88524 1.89171 1.93011 1.88064 1.88920 1.93462 1.94473 1.90156 1.89138 1.89680 1.89376 1.92074 1.93637 1.90662 1.90775 1.90437 1.88743 1.93458 1.94479 1.90145 1.89146 1.89679 1.89379 1.92069 1.93631 1.90668 1.90779 1.90439 1.88744 3.15918 3.15936 3.13198 3.13828 -2.78446 -0.73553 1.34164 1.14704 -3.08722 -1.01004 -1.11377 3.02016 0.97707 1.26060 -0.88865 -2.93174 -2.78806 -0.73922 1.33807 1.14468 -3.08966 -1.01237 -1.11600 3.01801 0.97483 1.25726 -0.89191 -2.93509 0.98359 -1.05969 -3.09717 3.12183 1.07856 -0.95892 -1.13414 3.10577 1.06829 0.98201 -1.06116 -3.09879 -1.13508 3.10494 1.06730 3.12088 1.07771 -0.95992 0.98112 3.08899 -1.10531 3.10562 -1.06969 1.01920 -1.11597 0.99191 3.08079 -1.01789 -3.13150 1.07253 3.08322 0.96960 -1.10955 1.02683 -1.08678 3.11725 0.98122 3.08921 -1.10509 3.10565 -1.06954 1.01934 -1.11587 0.99212 3.08100 -1.01732 -3.13090 1.07313 3.08391 0.97032 -1.10883 1.02748 -1.08610 3.11793 0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00003 -0.00007 -0.00005 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00004 0.00002 -0.00004 -0.00006 0.00003 0.00003 0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00001 -0.00007 -0.00001 0.00006 0.00004 -0.00002 0.00000 0.00006 -0.00003 0.00001 -0.00001 -0.00004 0.00001 0.00003 -0.00005 0.00003 0.00001 -0.00005 0.00003 0.00000 0.00003 -0.00002 -0.00003 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00024 -0.00023 -0.00003 -0.00003 0.00000 -0.00004 -0.00003 0.00000 -0.00003 -0.00004 -0.00006 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00006 -0.00004 -0.00005 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00006 0.00000 0.00005 0.00003 -0.00002 0.00005 0.00005 0.00005 -0.00022 -0.00021 0.00001 0.00000 -0.00005 0.00001 -0.00005 0.00001 0.00002 -0.00008 -0.00007 0.00004 -0.00007 -0.00007 0.00005 0.00005 0.00002 0.00003 0.00005 0.00003 0.00005 0.00006 0.00002 0.00002 0.00006 0.00003 -0.00004 0.00004 -0.00011 -0.00015 -0.00003 -0.00006 -0.00022 -0.00009 0.00013 0.00030 -0.00026 0.00017 -0.00032 -0.00013 0.00017 0.00003 0.00022 0.00003 -0.00018 -0.00013 0.00012 -0.00006 0.00025 -0.00001 -0.00017 0.00005 0.00014 0.00000 -0.00007 0.00007 -0.00019 0.00012 0.00004 -0.00001 0.00000 0.00005 -0.00007 -0.00007 0.00003 0.00011 0.00001 -0.00001 -0.00017 0.00010 0.00001 -0.00002 0.00008 0.00001 -0.00006 -0.00008 0.00004 0.00012 0.00000 -0.00001 -0.00016 0.00010 -0.00002 -0.00001 0.00009 0.00001 0.00038 -0.00046 0.00224 -0.00274 -0.00139 -0.00161 -0.00155 -0.00122 -0.00144 -0.00139 -0.00127 -0.00119 -0.00138 -0.00138 -0.00129 -0.00148 0.00023 -0.00002 -0.00005 0.00054 0.00029 0.00026 0.00041 0.00047 0.00032 0.00013 0.00018 0.00004 -0.00137 -0.00105 -0.00122 -0.00119 -0.00088 -0.00104 -0.00097 -0.00065 -0.00082 0.00055 0.00085 0.00076 0.00060 0.00089 0.00081 0.00039 0.00068 0.00060 -0.00034 -0.00029 -0.00033 -0.00040 -0.00035 -0.00039 -0.00036 -0.00031 -0.00035 0.00012 0.00020 0.00012 0.00031 0.00038 0.00030 0.00035 0.00043 0.00035 -0.00038 -0.00032 -0.00036 -0.00037 -0.00031 -0.00035 -0.00031 -0.00025 -0.00029 0.00008 0.00013 0.00008 0.00024 0.00029 0.00024 0.00021 0.00027 0.00021 -0.00002 0.00001 -0.00006 -0.00001 0.00003 -0.00006 -0.00006 -0.00006 0.00016 0.00016 0.00001 0.00001 0.00003 -0.00003 0.00003 -0.00003 0.00000 0.00008 0.00009 -0.00001 0.00008 0.00009 -0.00005 -0.00007 -0.00001 -0.00001 -0.00004 -0.00003 -0.00004 -0.00007 -0.00001 -0.00001 -0.00004 -0.00003 0.00020 0.00002 0.00008 0.00022 0.00002 0.00005 0.00028 0.00017 -0.00027 -0.00031 0.00022 -0.00011 0.00030 0.00021 -0.00013 0.00009 -0.00048 0.00002 0.00027 0.00020 -0.00012 0.00013 -0.00049 0.00004 0.00034 -0.00020 -0.00007 -0.00006 0.00002 -0.00004 0.00032 -0.00021 -0.00004 -0.00005 0.00002 -0.00006 0.00021 -0.00002 0.00001 -0.00020 -0.00002 0.00003 0.00029 -0.00015 0.00002 0.00002 -0.00020 0.00002 0.00021 -0.00002 0.00001 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0.00001 0.00000 0.00002 0.00000 0.00017 0.00006 -0.00003 0.00007 -0.00001 -0.00001 0.00006 0.00008 -0.00015 -0.00001 -0.00005 0.00006 -0.00002 0.00008 0.00004 0.00012 -0.00026 0.00006 0.00008 0.00008 0.00000 0.00007 -0.00025 0.00003 0.00017 -0.00015 0.00007 -0.00007 -0.00006 0.00003 0.00014 -0.00009 0.00000 -0.00007 0.00003 -0.00001 0.00014 -0.00009 0.00003 -0.00009 -0.00001 0.00002 0.00012 -0.00005 0.00002 0.00000 -0.00012 0.00003 0.00015 -0.00010 0.00005 -0.00009 -0.00003 0.00001 0.00014 -0.00006 -0.00002 0.00002 -0.00011 0.00002 0.00036 -0.00049 0.00484 -0.00384 -0.00039 -0.00021 -0.00006 -0.00062 -0.00044 -0.00028 -0.00087 -0.00079 -0.00078 -0.00062 -0.00054 -0.00054 0.00071 0.00089 0.00097 0.00066 0.00083 0.00092 0.00023 0.00029 0.00035 0.00029 0.00034 0.00040 -0.00084 -0.00100 -0.00100 -0.00076 -0.00092 -0.00091 -0.00072 -0.00088 -0.00087 0.00058 0.00040 0.00046 0.00044 0.00026 0.00032 0.00040 0.00022 0.00028 0.00012 0.00004 0.00003 -0.00001 -0.00008 -0.00010 -0.00004 -0.00012 -0.00013 0.00056 0.00052 0.00050 0.00049 0.00045 0.00044 0.00058 0.00054 0.00053 0.00017 0.00010 0.00009 0.00011 0.00003 0.00002 0.00008 0.00000 -0.00001 0.00061 0.00053 0.00054 0.00054 0.00046 0.00048 0.00055 0.00047 0.00049 2.78817 2.80689 1.94195 2.78826 2.80710 1.94201 2.25346 2.25346 2.92102 2.92090 2.09723 2.09724 2.08810 2.10970 2.08814 2.10974 2.95883 2.93752 2.82361 2.95882 2.93750 2.82357 2.08576 2.08733 2.08957 2.08271 2.08472 2.09134 2.08574 2.08732 2.08957 2.08271 2.08470 2.09134 2.07919 1.99459 1.93954 2.07868 1.99440 1.93920 1.96595 1.89087 1.92834 1.92816 1.89106 1.85648 1.93859 1.87057 1.98528 1.87986 1.90447 1.88109 1.93839 1.87058 1.98530 1.87987 1.90461 1.88111 1.98485 1.88507 1.89174 1.93006 1.88057 1.88918 1.98473 1.88515 1.89170 1.93004 1.88067 1.88920 1.93476 1.94464 1.90159 1.89129 1.89678 1.89378 1.92085 1.93632 1.90665 1.90775 1.90425 1.88746 1.93473 1.94469 1.90150 1.89137 1.89676 1.89380 1.92083 1.93625 1.90666 1.90780 1.90427 1.88746 3.15954 3.15887 3.13681 3.13444 -2.78486 -0.73575 1.34158 1.14642 -3.08765 -1.01032 -1.11464 3.01937 0.97629 1.25998 -0.88919 -2.93228 -2.78735 -0.73833 1.33904 1.14534 -3.08883 -1.01145 -1.11577 3.01830 0.97518 1.25755 -0.89157 -2.93469 0.98275 -1.06069 -3.09816 3.12107 1.07764 -0.95984 -1.13486 3.10489 1.06741 0.98259 -1.06076 -3.09833 -1.13464 3.10520 1.06763 3.12128 1.07794 -0.95964 0.98123 3.08903 -1.10528 3.10561 -1.06978 1.01910 -1.11601 0.99179 3.08066 -1.01733 -3.13098 1.07304 3.08371 0.97006 -1.10911 1.02741 -1.08624 3.11778 0.98139 3.08931 -1.10501 3.10576 -1.06951 1.01936 -1.11580 0.99212 3.08099 -1.01671 -3.13037 1.07368 3.08445 0.97078 -1.10835 1.02803 -1.08563 3.11842 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000239 0.000033 0.005368 0.001700 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.273717e-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 1 2 2 2 3 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 8 22 7 9 23 14 15 6 7 16 17 18 19 20 21 10 11 14 12 13 15 24 25 26 27 28 29 30 31 32 33 34 35 1.4754 1.4853 1.0276 1.4755 1.4855 1.0277 1.1925 1.1925 1.5458 1.5457 1.1098 1.1098 1.105 1.1164 1.105 1.1164 1.5657 1.5545 1.4942 1.5657 1.5545 1.4942 1.1037 1.1046 1.1057 1.1021 1.1032 1.1067 1.1037 1.1046 1.1057 1.1021 1.1032 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 6 6 8 7 7 9 6 6 6 7 7 16 1 1 1 5 5 18 2 2 2 5 5 20 1 1 1 10 10 11 2 2 2 12 12 13 8 8 8 24 24 25 8 8 8 27 27 28 9 9 9 30 30 31 9 9 9 33 33 34 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 22 22 9 23 23 7 16 17 16 17 17 5 18 19 18 19 19 5 20 21 20 21 21 10 11 14 11 14 14 12 13 15 13 15 15 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 119.1193 114.2781 111.1292 119.0955 114.2708 111.1084 112.6372 108.3341 110.4944 110.4763 108.3527 106.3648 111.0742 107.1708 113.7455 107.7014 109.1332 107.7755 111.0567 107.1721 113.7491 107.7045 109.1403 107.7784 113.714 108.0153 108.3845 110.5881 107.7522 108.2403 113.7086 108.016 108.3869 110.587 107.753 108.2434 110.8455 111.4248 108.9513 108.3678 108.6786 108.5047 110.0501 110.9459 109.2415 109.3062 109.1122 108.1419 110.8431 111.4281 108.9451 108.3725 108.6778 108.5061 110.0475 110.9424 109.2445 109.3081 109.1134 108.1421 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A61 A62 A63 3 4 3 14 15 14 8 9 8 2 1 2 -1 -1 -2 181.0075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002 181.018 179.449 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 8 8 8 22 22 22 6 6 6 22 22 22 9 9 9 23 23 23 7 7 7 23 23 23 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 1 1 1 11 11 11 14 14 14 1 1 1 10 10 10 14 14 14 2 2 2 13 13 13 15 15 15 2 2 2 12 12 12 15 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 5 18 19 5 18 19 10 11 14 10 11 14 5 20 21 5 20 21 12 13 15 12 13 15 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 -159.5379 -42.1428 76.8706 65.7204 -176.8845 -57.8711 -63.8145 173.0424 55.982 72.227 -50.916 -167.9765 -159.7443 -42.3543 76.6657 65.5855 -177.0245 -58.0045 -63.9421 172.9193 55.8536 72.0357 -51.1029 -168.1686 56.3557 -60.7156 -177.4546 178.868 61.7967 -54.9423 -64.9813 177.9474 61.2084 56.2651 -60.7999 -177.5478 -65.0351 177.9 61.152 178.8134 61.7484 -54.9995 56.2138 176.9863 -63.3293 177.9387 -61.2888 58.3956 -63.9404 56.8321 176.5165 -58.3206 -179.4218 61.4517 176.6553 55.5542 -63.5724 58.833 -62.2681 178.6053 56.2196 176.9987 -63.3172 177.9408 -61.2801 58.404 -63.9347 56.8443 176.5284 -58.2881 -179.3875 61.486 176.6948 55.5954 -63.5311 58.8704 -62.2291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.14449999999994 AuxInfo=1/0/N:10,11,12,13,5,6,7,14,15,8,9,3,4,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.2,9.2,12.1,13.1/rA:35NNN1N1CCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1;s2;s8;s8;s9;s9;s3s8;s4s9;s5;s5;s6;s6;s7;s7;s1;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.051438 0.000000 3.434612 5.350702 0.000000 5.347538 3.434582 6.144869 0.000000 2.485174 2.485057 5.060312 5.059820 0.000000 1.495090 3.146799 3.641962 5.371977 1.537187 0.000000 3.146895 1.495082 5.374695 3.642501 1.537201 2.551129 0.000000 1.494898 5.246015 2.638550 6.292466 3.852756 2.523200 4.552695 0.000000 5.245060 1.494892 6.295109 2.638550 3.852832 4.552022 2.523224 6.415304 0.000000 2.544792 6.197773 3.434515 7.715159 4.440774 3.119486 5.506523 1.542700 7.516835 0.000000 2.446289 6.216806 3.443018 6.527482 4.922179 3.827376 5.375347 1.539208 7.196216 2.533242 0.000000 6.196854 2.544818 7.717686 3.434455 4.441535 5.506521 3.119147 7.516645 1.542697 8.551261 8.244807 0.000000 6.216354 2.446298 6.531006 3.443071 4.922036 5.374867 3.827442 7.197014 1.539212 8.246083 8.083476 2.533229 0.000000 2.420635 5.125773 1.153704 6.056956 4.367605 2.909486 4.844151 1.485031 6.196117 2.447744 2.452606 7.501977 6.688544 0.000000 5.123495 2.420607 6.058098 1.153703 4.367331 4.842174 2.909910 6.194595 1.485033 7.500585 6.686234 2.447748 2.452599 5.961891 0.000000 3.416905 2.644857 5.621766 5.731360 1.107963 2.166786 2.188312 4.641734 4.040647 4.990012 5.854501 4.497940 4.916693 5.036517 4.879005 0.000000 2.645092 3.416809 5.731533 5.622112 1.107957 2.188318 2.166814 4.040191 4.642022 4.496025 4.916888 4.990823 5.854492 4.878943 5.036885 1.763239 0.000000 2.120299 2.740853 3.029430 4.901668 2.179225 1.118735 2.666045 2.835632 4.068466 3.623125 4.140409 5.254676 4.647735 2.625258 4.350074 2.639798 3.093910 0.000000 2.183080 3.953527 3.877437 6.447326 2.180342 1.111050 3.482486 2.758907 5.423176 2.767180 4.213117 6.330990 6.111662 3.165571 5.862994 2.367570 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.15943 0.83087 0.83535 0.81503 1.00185 1.06418 0.95817 0.22157 0.27222 0.17154 1.15943 0.83087 0.83535 0.81505 1.00091 1.06311 0.96017 0.22054 0.27073 0.17398 1.16035 0.82965 0.94731 0.72201 0.82739 0.96495 0.95768 0.20595 0.17785 0.18615 1.16035 0.82965 0.94731 0.72201 0.82726 0.96855 0.95422 0.20598 0.17705 0.18693 1.17428 0.81415 0.72331 0.64917 0.87082 0.88488 0.90875 0.08041 0.14684 0.22658 1.17432 0.81423 0.72872 0.65088 0.87682 0.91646 0.83551 0.09747 0.16017 0.10249 1.17432 0.81423 0.72871 0.65095 0.87636 0.91808 0.83436 0.09689 0.16187 0.10151 1.17440 0.81400 0.74135 0.46336 0.84144 0.84632 0.87358 -0.06005 0.02644 0.00597 1.17440 0.81400 0.74135 0.46335 0.84133 0.84513 0.87489 -0.06023 0.02814 0.00432 1.17422 0.81429 0.72633 0.69393 0.89313 0.90218 0.92929 0.17928 0.18705 0.20965 1.17422 0.81424 0.72615 0.70934 0.93782 0.92011 0.86516 0.24213 0.19489 0.14379 1.17422 0.81429 0.72633 0.69394 0.89340 0.90226 0.92895 0.17968 0.18722 0.20913 1.17422 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AuxInfo=1/0/N:10,11,12,13,5,6,7,14,15,8,9,3,4,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.2,9.2,12.1,13.1/rA:35NNN1N1CCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1;s2;s8;s8;s9;s9;s3s8;s4s9;s5;s5;s6;s6;s7;s7;s1;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.471527 0.000000 3.463285 3.892470 0.000000 3.903368 3.463943 3.889328 0.000000 2.491263 2.490989 4.803671 4.807700 0.000000 1.475415 2.980361 3.721283 4.699389 1.545770 0.000000 2.981568 1.475471 4.691528 3.722292 1.545699 2.572517 0.000000 1.485335 4.311312 2.686539 4.036778 3.854359 2.552636 4.212581 0.000000 4.314761 1.485451 4.027381 2.686535 3.854678 4.213775 2.552473 4.883358 0.000000 2.555065 5.529593 3.488107 5.591209 4.668418 3.179871 5.403369 1.565734 6.272953 0.000000 2.459825 5.148067 3.501500 3.716740 4.887057 3.851428 4.946083 1.554467 5.383261 2.565078 0.000000 5.535295 2.555077 5.582209 3.490406 4.668277 5.404517 3.180647 6.275566 1.565727 7.701713 6.635869 0.000000 5.147809 2.459918 3.702565 3.498557 4.887072 4.945164 3.851270 5.378328 1.554453 6.626603 5.981233 2.565045 0.000000 2.416351 3.847806 1.192487 3.711494 4.192345 2.963151 4.270613 1.494185 4.209342 2.471991 2.470416 5.734299 4.312050 0.000000 3.855512 2.416460 3.710257 1.192484 4.193748 4.275859 2.961744 4.215456 1.494159 5.739185 4.322334 2.471977 2.470432 3.696732 0.000000 3.433333 2.800005 5.300611 5.678685 1.109794 2.168014 2.195677 4.678888 4.268129 5.309345 5.857687 4.986329 5.118842 4.846725 4.914382 0.000000 2.800184 3.433313 5.675265 5.304187 1.109802 2.195976 2.168202 4.268519 4.679254 4.989105 5.118364 5.310147 5.857678 4.913364 4.847150 1.776891 0.000000 2.088167 2.612666 2.945621 4.579616 2.156172 1.104984 2.794304 2.672003 3.783801 3.324745 4.080791 5.126455 4.202025 2.487456 4.018306 2.479186 3.087117 0.000000 2.179400 3.984843 4.384596 5.773398 2.183358 1.116415 3.526663 3.022640 5.285281 3.090610 4.394287 6.452844 5.928764 3.598978 5.387937 2.461087 2.535379 1.794600 0.000000 2.614844 2.088245 4.572368 2.947159 2.156165 2.795032 1.105001 3.783400 2.672978 5.127093 4.203641 3.329073 4.080349 4.012708 2.486291 3.086934 2.479133 3.152029 3.812577 0.000000 3.986406 2.179507 5.764817 4.383037 2.183402 3.526786 1.116433 5.284542 3.020940 6.452696 5.930087 3.089197 4.393946 5.382504 3.594535 2.534784 2.461809 3.811734 4.351335 1.794662 0.000000 1.027643 4.196548 4.423410 4.368793 2.804960 2.116535 3.389741 2.088712 5.028230 2.883139 2.603210 6.087682 6.017987 3.317088 4.467356 3.802914 2.695172 2.985632 2.532657 2.884208 4.229768 0.000000 4.194684 1.027671 4.356652 4.423920 2.803523 3.386289 2.116524 5.022965 2.088588 6.078915 6.016765 2.881363 2.604399 4.458967 3.317333 2.693666 3.802163 2.879428 4.225478 2.985717 2.533430 4.941524 0.000000 2.808137 5.398016 3.596025 6.104395 4.405767 2.878697 5.338721 2.213520 6.321094 1.103732 3.529479 7.761247 6.588494 2.761718 6.044393 4.836867 4.813917 2.908248 2.524401 5.289249 6.366137 3.258427 5.775620 0.000000 3.505248 6.253871 3.520537 5.984704 5.675021 4.168627 6.294578 2.221506 6.840658 1.104574 2.840188 8.323301 7.008870 2.713094 6.226798 6.294595 6.059031 4.127210 4.116869 5.979553 7.375219 3.874507 6.798942 1.790715 0.000000 2.833345 6.152000 4.521270 6.102610 4.929817 3.574128 5.775197 2.190603 6.949060 1.105750 2.779276 8.286972 7.476572 3.428720 6.341820 5.624579 5.006549 4.008922 3.328286 5.420220 6.746714 2.755280 6.743585 1.795168 1.793895 0.000000 2.692816 4.708486 3.549250 2.710439 4.830376 4.066201 4.548199 2.192201 4.699934 3.523482 1.102117 5.838769 5.390994 2.706476 3.471762 5.847934 5.095803 4.242555 4.825658 3.680518 5.466102 2.890378 5.658841 4.375083 3.832834 3.803719 0.000000 3.430242 5.955575 3.589144 4.287536 5.872249 4.719366 5.924416 2.204414 6.071469 2.783639 1.103179 7.378617 6.454551 2.748492 4.971855 6.789722 6.167258 4.794096 5.183955 5.212966 6.937849 3.640882 6.788212 3.814878 2.609168 3.079844 1.798781 0.000000 2.708094 5.759903 4.534761 4.410692 5.080656 4.143175 5.287507 2.185172 6.109395 2.824289 1.106686 7.250426 6.875352 3.430360 5.050831 6.091134 5.073707 4.623958 4.533625 4.491910 6.181044 2.412431 6.637647 3.818975 3.225620 2.584669 1.799477 1.789427 0.000000 5.405872 2.808101 6.097715 3.600237 4.405759 5.341054 2.879600 6.326531 2.213474 7.765212 6.600540 1.103719 3.529419 6.041821 2.761623 4.810398 4.837984 5.289631 6.367484 2.914257 2.521730 5.787093 3.256103 7.869500 8.479033 8.215866 5.789431 7.446342 7.061843 0.000000 6.260867 3.505320 5.977251 3.522594 5.675224 6.296757 4.169135 6.844949 2.221537 8.324992 7.020540 1.104568 2.840130 6.223089 2.713233 6.056653 6.295522 5.980105 7.376564 4.131168 4.114742 6.808965 3.873107 8.476458 8.853035 8.933546 6.124598 7.668216 7.679662 1.790752 0.000000 6.155217 2.833128 6.090190 4.522973 4.928746 5.773847 3.575369 6.948545 2.190515 8.282814 7.482989 1.105748 2.779213 6.334231 3.428654 5.002527 5.625058 5.416559 6.743859 4.013368 3.329116 6.750169 2.752910 8.207368 8.927436 8.905463 6.764118 8.229060 8.109794 1.795147 1.793904 0.000000 4.705757 2.692582 2.694666 3.545158 4.830320 4.546834 4.065247 4.692062 2.192156 5.826469 5.386831 3.523452 1.102119 3.459686 2.706771 5.097491 5.847298 3.679391 5.464838 4.240050 4.824864 5.656837 2.892098 5.775344 6.109766 6.754010 4.940478 5.749681 6.352952 4.375005 3.832983 3.803480 0.000000 5.956699 3.430304 4.275489 3.585300 5.872354 5.924394 4.719064 6.068259 2.204348 7.371104 6.456719 2.783864 1.103166 4.962902 2.748144 6.167495 6.789741 5.212374 6.937472 4.793855 5.182947 6.790811 3.641804 7.435841 7.658165 8.224604 5.756017 6.833003 7.383465 3.814989 2.609362 3.080320 1.798794 0.000000 5.758161 2.708497 4.393666 4.532476 5.080435 5.284733 4.143971 6.102329 2.185200 7.237877 6.873684 2.823949 1.106688 5.038734 3.430395 5.073733 6.091466 4.487543 6.177311 4.624626 4.535238 6.637864 2.413836 7.045900 7.664397 8.100230 6.356083 7.379317 7.738295 3.818720 3.225026 2.584232 1.799495 1.789420 0.000000 0.8553853 0.4106309 0.3541171 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= 187 187 187 187 187 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7992 LenP2D= 26356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.00D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 185 185 185 185 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -648.879917538995 -648.944165055601 -0.064247516606 -649.113596133570 -0.169431077969 -648.356208391171 0.757387742399 -649.125055157550 -0.768846766379 -649.212751838154 -0.087696680604 -649.213030283459 -0.000278445305 -649.213091853839 -0.000061570380 -649.213102733561 -0.000010879722 -649.213259682609 -0.000156949048 -649.213259987706 -0.000000305098 -649.213259829225 0.000000158481 -649.213260030959 -0.000000201733 -649.213260036230 -0.000000005271 -649.213260036346 -0.000000000116 -649.213260036367 -0.000000000021 -649.213260036342 0.000000000025 -649.213260036 17 6.463081273503e+02 -3.460613114323e+03 1.189321817184e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.90326071e-03 2.77049792e+00 -1.86006040e-02 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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004019070 0.000117087 0.012581768 0.004008357 -0.000083691 -0.012605919 -0.012533628 -0.062843524 0.060516322 0.012403118 -0.063686635 -0.059659667 -0.000010815 -0.001648031 0.000014620 -0.000505208 -0.008732570 0.000847495 0.000458944 -0.008710590 -0.000704621 -0.005447777 -0.000075150 -0.005765730 0.005454493 -0.000010793 0.005773497 0.007260106 0.002305259 0.006072995 -0.001169386 -0.010146871 -0.004923102 -0.007238619 0.002232773 -0.006110692 0.001146539 -0.010081984 0.005056270 0.010504356 0.059812511 -0.059174341 -0.010381580 0.060634374 0.058350207 -0.001981902 -0.000015620 0.000683288 0.001983944 -0.000019048 -0.000692271 0.001599093 0.006942282 -0.003790233 0.001392086 0.002663954 0.000211561 -0.001563889 0.006980125 0.003711643 -0.001378365 0.002667456 -0.000257588 0.002667023 0.002903878 -0.004707888 -0.002649024 0.002969773 0.004669250 -0.002324889 0.001614302 0.004269285 0.003847041 -0.003855794 0.000867655 -0.001053134 0.003983819 -0.007123632 -0.002367883 0.000089427 0.001770259 0.005103409 -0.001788201 0.001771015 0.001530519 0.007849980 -0.002586533 0.002333254 0.001553737 -0.004283930 -0.003856189 -0.003859110 -0.000814389 0.001048229 0.004085128 0.007068326 0.002371180 0.000057200 -0.001766590 -0.005109279 -0.001792244 -0.001753291 -0.001521054 0.007886792 0.002484958 0.063686635 0.017375333 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -649.227952453155 -649.228018953578 -0.000066500424 -649.228018676136 0.000000277442 -649.228164021393 -0.000145345257 -649.228159334438 0.000004686955 -649.228164722383 -0.000005387945 -649.228164773336 -0.000000050954 -649.228164785005 -0.000000011669 -649.228164786649 -0.000000001644 -649.228164787091 -0.000000000442 -649.228164787131 -0.000000000039 -649.228164787 11 6.457406393282e+02 -3.576376276252e+03 1.247960005401e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 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 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 -14.003442 -14.003410 -13.986691 -13.986631 -9.978541 -9.978428 -9.936056 -9.936001 -9.917508 -9.917466 -9.898509 -9.896817 -9.896734 -9.890795 -9.890564 -0.846878 -0.841644 -0.819575 -0.816743 -0.732202 -0.711955 -0.665647 -0.631133 -0.629269 -0.593625 -0.576419 -0.576310 -0.529982 -0.463621 -0.450671 -0.438161 -0.425951 -0.410632 -0.406151 -0.394362 -0.385268 -0.380195 -0.368937 -0.353547 -0.351940 -0.346843 -0.346426 -0.337081 -0.328889 -0.318819 -0.317486 -0.312039 -0.304116 -0.293676 -0.291249 -0.291223 -0.286048 -0.279739 -0.279492 -0.271155 -0.174505 -0.174104 -0.009849 -0.007871 -0.002252 0.003769 0.053166 0.067766 0.074635 0.086256 0.100379 0.102661 0.107420 0.111826 0.119276 0.127670 0.131272 0.135300 0.140796 0.144426 0.155871 0.158292 0.163219 0.164756 0.168384 0.170311 0.174674 0.181435 0.194024 0.198221 0.199487 0.203635 0.204577 0.210242 0.211417 0.215480 0.233279 0.250872 0.251951 0.259459 0.269230 0.274699 0.289871 0.290429 0.302333 0.303583 0.320217 0.329666 0.331483 0.338103 0.344818 0.363307 0.365680 0.369705 0.373963 0.380585 0.408181 0.411581 0.416276 0.427821 0.439169 0.441058 0.450230 0.467660 0.499290 0.507346 0.517755 0.538015 0.554331 0.556178 0.577981 0.613413 0.641130 0.643561 0.667811 0.672387 0.710610 0.720578 0.722108 0.736485 0.777181 0.800605 0.814297 0.817193 0.842469 0.849579 0.904756 0.917058 0.932740 0.941997 0.953297 0.978480 0.991097 1.005005 1.017224 1.056001 1.059276 1.060569 1.089824 1.094348 1.103781 1.119418 1.130686 1.140654 1.143290 1.156674 1.170071 1.194629 1.195798 1.242494 1.254203 1.261779 1.283286 1.291890 1.325869 1.340116 1.377310 1.448681 1.500518 1.582254 22.450760 22.467994 22.540660 22.602276 22.606479 22.616246 22.632775 22.636232 22.644906 22.653830 22.666580 31.508551 31.512532 31.532403 31.535568 22.047370 22.047389 22.048395 22.048395 15.961561 15.961561 15.948194 15.948195 15.958845 15.959121 15.957376 15.956211 15.956215 15.955685 15.955674 1.757481 1.828104 2.155382 2.144602 1.451353 1.565645 1.565818 1.344332 1.347310 1.498601 1.423899 1.436310 1.397615 1.254790 1.350888 1.250071 1.166811 1.029726 1.202714 1.189224 1.123647 1.034648 1.159140 1.074016 1.019700 1.277614 1.282662 1.187024 1.257986 1.189891 1.187846 1.318872 1.212661 1.327810 1.840828 1.724937 1.612195 1.472907 1.511451 1.532025 1.707925 1.743674 1.822001 1.817380 1.751024 1.829746 1.160154 1.120894 1.278545 1.317923 1.406330 1.253759 1.238568 1.221060 1.320535 1.271364 1.099448 1.034667 1.142177 1.418592 1.123456 1.570867 1.293760 1.109879 0.979276 1.129395 1.284014 1.269863 1.286907 1.161605 1.250480 1.354262 1.267955 1.283934 1.254526 1.391163 1.582860 1.576578 1.464252 1.689593 1.624432 1.618842 1.442338 1.603109 1.473780 1.217497 1.016877 1.559673 1.441460 1.558592 1.691584 2.187609 2.234507 2.412736 2.062338 1.846600 2.042822 2.336357 2.134618 2.141960 1.940943 1.806739 1.935368 1.746013 1.893992 1.773437 1.901126 1.808338 2.148749 2.046456 1.848737 2.034410 1.935901 2.338733 2.121445 2.135709 2.139002 2.270076 2.207157 2.413084 2.652762 2.417488 2.761748 2.985118 3.751419 3.396665 2.895841 3.081563 3.189313 2.970969 3.193188 3.001972 3.075092 2.953148 2.863285 2.615227 2.694293 2.751216 2.610528 2.637190 2.963506 2.644897 2.630763 2.675428 2.803320 3.178982 2.646580 2.669319 2.699411 2.668334 2.720822 2.916515 2.848891 2.879718 2.994660 2.892670 3.864734 3.872895 3.696032 3.832845 57.417975 57.419044 57.411947 57.400125 57.391737 57.400318 57.399321 57.399409 57.381243 57.386443 57.377654 80.060268 80.072306 80.061517 80.070464 6.457406393282D+02 PT4329.900S Thu Mar 8 04:33:55 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 29 30 31 32 33 34 35 N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.330205 -0.330147 0.020698 0.020699 -0.479193 -0.357072 -0.357291 0.273200 0.273321 -0.709338 -0.727839 -0.709411 -0.727914 -0.210504 -0.210517 0.199871 0.199842 0.261816 0.185694 0.261816 0.185746 0.243481 0.243476 0.232620 0.236226 0.219750 0.260330 0.226026 0.214897 0.232672 0.236227 0.219747 0.260317 0.226056 0.214906 0.00000 -9.97843 -9.93606 -9.93600 -9.91751 -9.91747 -9.89851 -9.89682 -9.89673 -9.89079 -9.89056 -0.84688 -0.84164 -0.81958 -0.81674 -0.73220 -0.71196 -0.66565 -0.63113 -0.62927 -0.59363 -0.57642 -0.57631 -0.52998 -0.46362 -0.45067 -0.43816 -0.42595 -0.41063 -0.40615 -0.39436 -0.38527 -0.38019 -0.36894 -0.35355 -0.35194 -0.34684 -0.34643 -0.33708 -0.32889 -0.31882 -0.31749 -0.31204 -0.30412 -0.29368 -0.29125 -0.29122 -0.28605 -0.27974 -0.27949 -0.27115 -0.17450 -0.17410 -0.00985 -0.00787 -0.00225 0.00377 0.05317 0.06777 0.07464 0.08626 0.10038 0.10266 0.10742 0.11183 0.11928 0.12767 0.13127 0.13530 0.14080 0.14443 0.15587 0.15829 0.16322 0.16476 0.16838 0.17031 0.17467 0.18143 0.19402 0.19822 0.19949 0.20364 0.20458 0.21024 0.21142 0.21548 0.23328 0.25087 0.25195 0.25946 0.26923 0.27470 0.28987 0.29043 0.30233 0.30358 0.32022 0.32967 0.33148 0.33810 0.34482 0.36331 0.36568 0.36971 0.37396 0.38059 0.40818 0.41158 0.41628 0.42782 0.43917 0.44106 0.45023 0.46766 0.49929 0.50735 0.51776 0.53801 0.55433 0.55618 0.57798 0.61341 0.64113 0.64356 0.66781 0.67239 0.71061 0.72058 0.72211 0.73649 0.77718 0.80060 0.81430 0.81719 0.84247 0.84958 0.90476 0.91706 0.93274 0.94200 0.95330 0.97848 0.99110 1.00501 1.01722 1.05600 1.05928 1.06057 1.08982 1.09435 1.10378 1.11942 1.13069 1.14065 1.14329 1.15667 1.17007 1.19463 1.19580 1.24249 1.25420 1.26178 1.28329 1.29189 1.32587 1.34012 1.37731 1.44868 1.50052 1.58225 22.45076 22.46799 22.54066 22.60228 22.60648 22.61625 22.63277 22.63623 22.64491 22.65383 22.66658 31.50855 31.51253 31.53240 31.53557 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 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6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.15929 0.83107 0.82234 0.78814 1.16240 0.94392 0.95360 0.39594 0.13829 0.15387 1.15929 0.83107 0.82242 0.78844 1.16142 0.94423 0.95403 0.39495 0.13914 0.15386 1.16041 0.82963 0.94833 0.75816 0.88080 0.88852 0.94969 0.21255 0.20910 0.20405 1.16041 0.82963 0.94837 0.75807 0.87949 0.89147 0.94790 0.21294 0.20822 0.20449 1.17433 0.81413 0.72531 0.63587 0.85612 0.88609 0.90692 0.07606 0.15330 0.21203 1.17432 0.81427 0.72904 0.64261 0.89090 0.88048 0.86079 0.13370 0.09580 0.13241 1.17432 0.81427 0.72904 0.64259 0.89069 0.88267 0.85880 0.13337 0.09772 0.13054 1.17444 0.81401 0.74131 0.47157 0.85516 0.82205 0.86504 -0.00762 -0.01912 0.01487 1.17444 0.81401 0.74131 0.47151 0.85522 0.82116 0.86586 -0.00873 -0.01789 0.01437 1.17427 0.81428 0.72652 0.70312 0.85614 0.92468 0.92023 0.13525 0.22856 0.20769 1.17424 0.81424 0.72404 0.73191 0.95374 0.90064 0.85499 0.25050 0.17539 0.14216 1.17427 0.81428 0.72652 0.70312 0.85617 0.92452 0.92036 0.13524 0.22846 0.20789 1.17424 0.81424 0.72400 0.73226 0.95409 0.90144 0.85390 0.25095 0.17606 0.14100 1.17470 0.81362 0.79199 0.34384 0.81024 0.82026 0.85659 0.17630 0.20248 0.17296 1.17470 0.81362 0.79194 0.34390 0.80943 0.82256 0.85517 0.17736 0.20082 0.17425 0.51265 0.29107 0.51264 0.29096 0.51134 0.24245 0.51533 0.29402 0.51133 0.24241 0.51532 0.29418 0.50401 0.24694 0.50403 0.24702 0.51109 0.25225 0.50872 0.26236 0.50950 0.27911 0.50464 0.20200 0.50931 0.27200 0.50989 0.28958 0.51109 0.25239 0.50872 0.26234 0.50951 0.27914 0.50459 0.20134 0.50933 0.27211 0.50988 0.28969 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.348846 -0.348850 -0.041232 -0.040983 -0.440137 -0.354320 -0.354018 0.268298 0.268733 -0.690754 -0.721852 -0.690844 -0.722195 -0.162971 -0.163740 0.196276 0.196400 0.246218 0.190658 0.246262 0.190499 0.249042 0.248944 0.236659 0.228924 0.211395 0.293354 0.218688 0.200529 0.236513 0.228940 0.211346 0.294067 0.218563 0.200433 0.00000 9.92401665e-03 1.83700355e+00 -7.86656495e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0252 4.6692 -0.0200 4.6693 -74.7916 -94.6114 -96.9533 -0.1288 -8.5887 -0.0369 13.9939 -5.8260 -8.1679 -0.1288 -8.5887 -0.0369 0.9746 -15.8100 1.1922 0.5128 -13.2876 0.5201 0.5081 10.9546 0.6866 3.9986 -2860.0667 -1209.9646 -680.3796 1.6239 26.7857 1.0106 1.4256 24.2692 1.6073 -671.5170 -586.6317 -326.7464 0.3322 -7.2263 0.4039 0 -649.2281648 6.326E-9 4.019E-5 10.4041074,-4.3314744,-6.0726329,-0.0957509,-6.3855235,-0.027421 C01 [X(C11H20N4)] 0.009924 1.8370035 -0.0078666 @ 0.000002932 -0.000000207 -0.000014259 0.000002652 0.000010817 -0.000019442 -0.000034850 -0.000063918 -0.000077694 -0.000011959 0.000052546 -0.000094472 0.000004023 -0.000025922 0.000023485 -0.000038558 0.000004123 0.000021280 0.000041983 -0.000019420 -0.000010386 -0.000075217 -0.000062539 -0.000080959 -0.000019549 0.000054203 -0.000063633 -0.000015212 -0.000014501 -0.000001719 0.000008513 0.000043956 0.000007929 0.000007886 0.000014726 0.000025321 0.000012172 -0.000014354 -0.000015574 0.000123312 0.000121662 0.000190458 0.000069914 -0.000108548 0.000149340 -0.000005828 -0.000002295 0.000024871 0.000002137 -0.000018644 -0.000012795 0.000001986 0.000014232 -0.000010353 -0.000022014 0.000017814 -0.000009181 -0.000009393 0.000002501 0.000005647 0.000019748 0.000021924 -0.000007929 -0.000007263 -0.000014907 -0.000002074 -0.000009345 -0.000006887 -0.000005568 0.000007832 0.000004723 0.000017456 -0.000010321 -0.000011369 0.000011882 0.000002067 0.000005590 -0.000001796 -0.000009543 -0.000002291 -0.000000155 0.000000784 -0.000012837 0.000011024 0.000004969 0.000002355 -0.000012280 -0.000010215 0.000011173 -0.000020425 0.000008037 -0.000015235 -0.000007378 -0.000014276 0.000009610 -0.000006806 -0.000007386 0.000003548 0.000001639 -0.000013183 -0.000015729 -0.000013862 -0.000006837 0.000014103 -0.000001589 188.14449999999994 AuxInfo=1/0/N:10,11,12,13,5,6,7,14,15,8,9,3,4,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.2,9.2,12.1,13.1/rA:35NNN1N1CCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1;s2;s8;s8;s9;s9;s3s8;s4s9;s5;s5;s6;s6;s7;s7;s1;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000261937 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H20N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.14449999999994 0 1 AuxInfo=1/0/N:10,11,12,13,5,6,7,14,15,8,9,3,4,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.2,9.2,12.1,13.1/rA:35NNN1N1CCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1;s2;s8;s8;s9;s9;s3s8;s4s9;s5;s5;s6;s6;s7;s7;s1;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2885.inp" -scrdir="/scratch/" chk=000261937-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 000261937 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000233 0.000078 0.029925 0.011513 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.020141e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1033.4474553116 190 440 190 57 57 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.14449999999994 AuxInfo=1/0/N:10,11,12,13,5,6,7,14,15,8,9,3,4,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.2,9.2,12.1,13.1/rA:35NNN1N1CCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1;s2;s8;s8;s9;s9;s3s8;s4s9;s5;s5;s6;s6;s7;s7;s1;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.471527 0.000000 3.463286 3.892470 0.000000 3.903368 3.463943 3.889329 0.000000 2.491263 2.490989 4.803672 4.807700 0.000000 1.475414 2.980360 3.721283 4.699389 1.545769 0.000000 2.981568 1.475471 4.691530 3.722293 1.545699 2.572517 0.000000 1.485335 4.311311 2.686539 4.036778 3.854359 2.552636 4.212582 0.000000 4.314760 1.485451 4.027381 2.686534 3.854679 4.213775 2.552474 4.883358 0.000000 2.555065 5.529593 3.488108 5.591209 4.668419 3.179872 5.403370 1.565735 6.272953 0.000000 2.459826 5.148066 3.501501 3.716740 4.887057 3.851429 4.946084 1.554466 5.383262 2.565078 0.000000 5.535294 2.555076 5.582209 3.490406 4.668277 5.404516 3.180646 6.275565 1.565727 7.701713 6.635869 0.000000 5.147809 2.459918 3.702564 3.498557 4.887072 4.945164 3.851271 5.378327 1.554453 6.626602 5.981233 2.565045 0.000000 2.416351 3.847806 1.192488 3.711494 4.192345 2.963151 4.270614 1.494184 4.209341 2.471991 2.470416 5.734299 4.312050 0.000000 3.855512 2.416459 3.710257 1.192485 4.193748 4.275859 2.961744 4.215456 1.494158 5.739185 4.322335 2.471976 2.470431 3.696732 0.000000 3.433332 2.800005 5.300612 5.678684 1.109794 2.168013 2.195676 4.678887 4.268130 5.309345 5.857687 4.986329 5.118842 4.846725 4.914381 0.000000 2.800184 3.433313 5.675265 5.304187 1.109802 2.195975 2.168203 4.268518 4.679255 4.989105 5.118364 5.310147 5.857678 4.913364 4.847150 1.776891 0.000000 2.088167 2.612665 2.945622 4.579615 2.156173 1.104984 2.794304 2.672003 3.783801 3.324746 4.080791 5.126454 4.202024 2.487456 4.018305 2.479186 3.087117 0.000000 2.179400 3.984843 4.384597 5.773398 2.183358 1.116416 3.526664 3.022640 5.285282 3.090611 4.394287 6.452844 5.928764 3.598979 5.387937 2.461087 2.535379 1.794601 0.000000 2.614844 2.088244 4.572368 2.947159 2.156165 2.795031 1.105001 3.783400 2.672977 5.127093 4.203642 3.329072 4.080349 4.012708 2.486291 3.086934 2.479133 3.152029 3.812577 0.000000 3.986406 2.179508 5.764818 4.383037 2.183402 3.526785 1.116433 5.284542 3.020940 6.452697 5.930087 3.089197 4.393947 5.382504 3.594534 2.534784 2.461809 3.811733 4.351335 1.794662 0.000000 1.027643 4.196548 4.423410 4.368793 2.804960 2.116535 3.389741 2.088712 5.028230 2.883139 2.603211 6.087682 6.017986 3.317087 4.467356 3.802914 2.695172 2.985632 2.532657 2.884208 4.229767 0.000000 4.194684 1.027672 4.356652 4.423920 2.803523 3.386289 2.116524 5.022965 2.088589 6.078916 6.016766 2.881363 2.604399 4.458967 3.317333 2.693667 3.802163 2.879428 4.225478 2.985716 2.533431 4.941523 0.000000 2.808136 5.398016 3.596026 6.104395 4.405767 2.878698 5.338722 2.213520 6.321094 1.103732 3.529479 7.761246 6.588493 2.761718 6.044393 4.836866 4.813917 2.908248 2.524401 5.289249 6.366136 3.258427 5.775620 0.000000 3.505248 6.253871 3.520538 5.984704 5.675022 4.168628 6.294579 2.221506 6.840658 1.104574 2.840188 8.323301 7.008869 2.713094 6.226799 6.294595 6.059031 4.127211 4.116870 5.979553 7.375219 3.874507 6.798942 1.790715 0.000000 2.833345 6.152000 4.521271 6.102610 4.929817 3.574129 5.775198 2.190603 6.949060 1.105750 2.779276 8.286971 7.476572 3.428720 6.341820 5.624579 5.006549 4.008922 3.328286 5.420220 6.746713 2.755280 6.743585 1.795168 1.793895 0.000000 2.692816 4.708486 3.549250 2.710439 4.830375 4.066200 4.548200 2.192200 4.699934 3.523482 1.102117 5.838768 5.390994 2.706476 3.471762 5.847933 5.095802 4.242554 4.825658 3.680517 5.466102 2.890378 5.658840 4.375083 3.832835 3.803719 0.000000 3.430243 5.955575 3.589144 4.287536 5.872249 4.719367 5.924417 2.204414 6.071469 2.783639 1.103178 7.378616 6.454550 2.748491 4.971855 6.789722 6.167258 4.794096 5.183955 5.212966 6.937849 3.640882 6.788211 3.814878 2.609169 3.079844 1.798781 0.000000 2.708095 5.759903 4.534762 4.410692 5.080656 4.143175 5.287508 2.185172 6.109395 2.824289 1.106686 7.250426 6.875352 3.430360 5.050832 6.091134 5.073707 4.623958 4.533625 4.491910 6.181044 2.412431 6.637648 3.818975 3.225621 2.584668 1.799477 1.789427 0.000000 5.405872 2.808101 6.097715 3.600237 4.405759 5.341053 2.879600 6.326531 2.213474 7.765213 6.600540 1.103719 3.529420 6.041821 2.761623 4.810398 4.837985 5.289631 6.367484 2.914257 2.521730 5.787093 3.256103 7.869500 8.479033 8.215866 5.789431 7.446342 7.061843 0.000000 6.260867 3.505320 5.977251 3.522594 5.675224 6.296756 4.169135 6.844949 2.221537 8.324992 7.020541 1.104569 2.840130 6.223089 2.713233 6.056654 6.295523 5.980105 7.376565 4.131168 4.114742 6.808965 3.873107 8.476458 8.853036 8.933546 6.124598 7.668216 7.679663 1.790753 0.000000 6.155216 2.833128 6.090190 4.522973 4.928747 5.773847 3.575369 6.948545 2.190515 8.282814 7.482990 1.105748 2.779213 6.334231 3.428654 5.002527 5.625058 5.416559 6.743860 4.013367 3.329116 6.750169 2.752910 8.207368 8.927437 8.905463 6.764118 8.229060 8.109794 1.795147 1.793904 0.000000 4.705757 2.692582 2.694666 3.545159 4.830320 4.546834 4.065248 4.692062 2.192156 5.826469 5.386831 3.523452 1.102119 3.459687 2.706771 5.097491 5.847297 3.679391 5.464839 4.240050 4.824864 5.656836 2.892097 5.775344 6.109766 6.754010 4.940478 5.749681 6.352952 4.375005 3.832982 3.803480 0.000000 5.956699 3.430303 4.275489 3.585300 5.872354 5.924394 4.719064 6.068259 2.204347 7.371104 6.456719 2.783863 1.103166 4.962902 2.748144 6.167494 6.789741 5.212374 6.937473 4.793854 5.182947 6.790811 3.641804 7.435841 7.658165 8.224604 5.756017 6.833003 7.383465 3.814989 2.609361 3.080319 1.798795 0.000000 5.758160 2.708497 4.393666 4.532476 5.080435 5.284733 4.143971 6.102329 2.185200 7.237877 6.873684 2.823949 1.106688 5.038734 3.430395 5.073733 6.091466 4.487542 6.177311 4.624626 4.535239 6.637863 2.413836 7.045900 7.664397 8.100230 6.356083 7.379317 7.738296 3.818720 3.225026 2.584232 1.799494 1.789420 0.000000 C11H20N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.14449999999994 AuxInfo=1/0/N:10,11,12,13,5,6,7,14,15,8,9,3,4,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.2,9.2,12.1,13.1/rA:35NNN1N1CCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1;s2;s8;s8;s9;s9;s3s8;s4s9;s5;s5;s6;s6;s7;s7;s1;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8553852 0.4106309 0.3541171 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= 8515 NPrTT= 42570 LenC2= 7992 LenP2D= 26356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.00D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -648.902980993163 -648.957705591419 -0.054724598256 -649.109805503219 -0.152099911800 -648.418125015439 0.691680487780 -649.155144040317 -0.737019024878 -649.227790623238 -0.072646582921 -649.227939491203 -0.000148867965 -649.227981727388 -0.000042236185 -649.227988262143 -0.000006534755 -649.228214298355 -0.000226036212 -649.228214032795 0.000000265560 -649.228214482262 -0.000000449467 -649.228214912429 -0.000000430167 -649.228214920346 -0.000000007918 -649.228214920722 -0.000000000376 -649.228214921110 -0.000000000387 -649.228214921131 -0.000000000021 -649.228214921 17 6.457402657073e+02 -3.576375857084e+03 1.247959921144e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 402653184 MDV= 237894080 LenX= 237894080 LenY= 237857539 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123635. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.58D-15 1.00D-09 XBig12= 1.37D+02 3.00D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.58D-15 1.00D-09 XBig12= 8.51D+01 2.91D+00. 105 vectors produced by pass 2 Test12= 7.58D-15 1.00D-09 XBig12= 5.03D-01 6.04D-02. 105 vectors produced by pass 3 Test12= 7.58D-15 1.00D-09 XBig12= 2.19D-04 1.42D-03. 45 vectors produced by pass 4 Test12= 7.58D-15 1.00D-09 XBig12= 1.94D-08 1.41D-05. 3 vectors produced by pass 5 Test12= 7.58D-15 1.00D-09 XBig12= 2.08D-12 1.25D-07. 1 vectors produced by pass 6 Test12= 7.58D-15 1.00D-09 XBig12= 5.04D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 469 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.788 -0.005 137.457 -10.072 -0.018 125.827 222.071 0.005 226.744 -37.728 -0.071 234.829 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2152.900S Thu Mar 8 04:43:01 2018 -14.00344 -14.00341 -13.98670 -13.98664 -9.97854 -9.97843 -9.93606 -9.93600 -9.91751 -9.91747 -9.89852 -9.89682 -9.89674 -9.89079 -9.89056 -0.84688 -0.84164 -0.81957 -0.81674 -0.73220 -0.71195 -0.66565 -0.63114 -0.62927 -0.59363 -0.57642 -0.57631 -0.52999 -0.46362 -0.45067 -0.43816 -0.42595 -0.41064 -0.40615 -0.39436 -0.38527 -0.38020 -0.36894 -0.35355 -0.35194 -0.34684 -0.34642 -0.33708 -0.32889 -0.31882 -0.31749 -0.31204 -0.30412 -0.29368 -0.29125 -0.29122 -0.28605 -0.27974 -0.27949 -0.27115 -0.17450 -0.17411 -0.00985 -0.00787 -0.00225 0.00376 0.05315 0.06776 0.07463 0.08626 0.10037 0.10265 0.10742 0.11182 0.11927 0.12767 0.13127 0.13529 0.14078 0.14441 0.15586 0.15829 0.16321 0.16475 0.16839 0.17031 0.17467 0.18143 0.19402 0.19822 0.19948 0.20362 0.20457 0.21024 0.21141 0.21547 0.23327 0.25086 0.25194 0.25945 0.26922 0.27470 0.28986 0.29042 0.30233 0.30357 0.32021 0.32965 0.33146 0.33802 0.34481 0.36330 0.36567 0.36970 0.37396 0.38057 0.40817 0.41157 0.41625 0.42782 0.43916 0.44104 0.45022 0.46766 0.49927 0.50735 0.51773 0.53801 0.55431 0.55615 0.57799 0.61339 0.64113 0.64352 0.66779 0.67236 0.71058 0.72057 0.72210 0.73648 0.77718 0.80062 0.81431 0.81717 0.84246 0.84958 0.90475 0.91705 0.93273 0.94200 0.95329 0.97847 0.99108 1.00501 1.01722 1.05600 1.05928 1.06057 1.08982 1.09435 1.10378 1.11942 1.13069 1.14065 1.14329 1.15667 1.17007 1.19463 1.19579 1.24250 1.25419 1.26177 1.28329 1.29189 1.32586 1.34012 1.37729 1.44869 1.50053 1.58224 22.45076 22.46799 22.54066 22.60228 22.60648 22.61624 22.63278 22.63623 22.64490 22.65383 22.66657 31.50855 31.51253 31.53240 31.53556 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.348752 -0.348745 -0.041198 -0.040958 -0.440247 -0.354507 -0.354205 0.268282 0.268652 -0.690786 -0.721874 -0.690878 -0.722221 -0.163001 -0.163741 0.196302 0.196425 0.246289 0.190710 0.246332 0.190554 0.249064 0.248974 0.236695 0.228931 0.211403 0.293362 0.218685 0.200519 0.236555 0.228949 0.211359 0.294082 0.218564 0.200427 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 N N N N C C C C C C C C C C C -0.099687 -0.099771 -0.041198 -0.040958 -0.047521 0.082493 0.082681 0.268282 0.268652 -0.013758 -0.009309 -0.014015 -0.009148 -0.163001 -0.163741 0.00000 -6.97155317e-03 1.83711752e+00 -4.10880023e-03 1.51787639e+02 -4.58669369e-03 1.37457171e+02 -1.00716291e+01 -1.83576277e-02 1.25827040e+02 -4.8013 -0.0007 -0.0006 -0.0006 8.3671 13.1980 51.4631 54.6583 57.6351 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.4596 54.6580 57.6280 78.8993 106.6911 122.6689 149.8372 178.4828 179.6550 193.2445 207.1982 214.2225 219.3205 221.9283 234.5197 259.3484 259.5433 302.3817 342.9136 368.4015 388.3308 392.8898 411.8092 413.1715 465.4566 512.0258 549.9334 566.4227 567.3901 597.8635 604.5618 684.4063 697.5269 801.7025 866.0651 880.4613 899.3857 903.6120 923.7621 924.7751 929.6451 999.8497 1001.8939 1004.9034 1019.5617 1084.6326 1091.3534 1134.4280 1154.2455 1158.0367 1172.8386 1187.7957 1201.2247 1208.5826 1256.1185 1263.2314 1294.4047 1352.0177 1358.6148 1368.6515 1373.7366 1378.5223 1393.5562 1393.8666 1434.5810 1441.6330 1456.6925 1456.8158 1462.8658 1464.8058 1465.6429 1471.2651 1474.7848 1478.0143 1478.4032 1490.2595 1490.4975 2188.6640 2188.9117 2885.1424 2886.2653 2970.4189 2980.8400 2980.9013 2985.9889 2986.4119 3015.4995 3043.4666 3048.4367 3079.8852 3079.9265 3086.7969 3086.8258 3093.6601 3093.7773 3114.0108 3114.0651 3463.9051 3464.2378 4.1300 4.9892 6.6403 5.1798 3.0090 5.5349 4.2859 3.3751 3.6999 3.0470 1.6657 2.1036 1.0960 1.2257 2.0681 1.1315 1.1367 2.1736 2.3985 2.4386 2.4028 2.3254 4.0533 3.7908 2.7892 1.6358 1.6430 5.1473 5.1751 4.5923 4.9448 3.9022 3.8688 1.4608 2.9057 1.7935 2.0586 2.1853 1.5757 1.6601 2.1074 1.4683 1.2926 1.4885 1.8983 2.3268 1.9362 2.8469 3.1901 2.8714 1.7847 2.8017 1.6647 2.7713 1.9837 1.8618 1.1531 1.3445 1.3536 1.2325 1.1879 1.2422 1.1951 1.1972 1.1997 1.1973 1.0516 1.0538 1.0747 1.0511 1.0590 1.0717 1.0632 1.0768 1.0757 1.0865 1.0878 12.6339 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