Gaussian 09 GINC-KIMIK2069 CBGUSER 000270589 EM64L-G09RevD.01 16-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 240.16939999999988 0 1 AuxInfo=1/0/N:19,18,16,17,10,11,8,9,13,14,6,7,5,15,4,12,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,18.1/rA:35OOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s7;s7;s2s3s6;s8;s9;s1s13s14;s10;s11;s16s17;s1;s4;s6;s6;s8;s9;s10;s11;s13;s14;s16;s17;s18;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7643.inp" -scrdir="/scratch/" chk=000270589.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 000270589 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 16 16 16 12 12 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 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 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 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 R35 R36 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 16 16 17 17 18 19 19 19 15 19 12 32 12 5 6 7 20 8 9 12 21 22 10 11 13 23 14 24 16 25 17 26 15 27 15 28 18 29 18 30 31 33 34 35 1.3772 1.4479 1.3806 0.9937 1.2067 1.5152 1.5439 1.518 1.1279 1.4079 1.4 1.4977 1.1144 1.1126 1.407 1.3998 1.389 1.0909 1.3983 1.0917 1.3951 1.0895 1.3997 1.0909 1.4113 1.0876 1.3997 1.0844 1.4 1.0889 1.3963 1.0889 1.0877 1.0981 1.0936 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 12 5 5 5 6 6 7 4 4 8 4 4 4 12 12 21 4 4 10 5 5 13 5 5 14 7 7 16 7 7 17 2 2 3 8 8 15 9 9 15 1 1 13 10 10 18 11 11 18 16 16 17 1 1 1 33 33 34 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 32 6 7 20 7 20 20 8 9 9 12 21 22 21 22 22 10 11 11 13 23 23 14 24 24 16 25 25 17 26 26 3 6 6 15 27 27 15 28 28 13 14 14 18 29 29 18 30 30 17 31 31 33 34 35 34 35 35 117.88 112.8852 108.2316 110.7224 109.2105 114.612 107.0829 106.8181 119.5768 120.8522 119.5675 111.3363 109.4572 110.8212 108.6521 111.1188 105.243 117.6077 123.1552 119.237 120.6691 119.932 119.3988 120.935 119.7603 119.303 120.3842 119.8352 119.7793 120.2037 120.854 118.9396 119.6693 109.6434 130.6788 118.6889 121.8171 119.4939 118.4427 119.8845 121.6724 112.6052 125.6981 121.6967 120.1603 119.8984 119.9412 120.3842 119.5967 120.019 119.6304 120.0998 120.2697 101.7429 110.3512 110.3579 110.9806 110.9673 111.9947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 19 19 15 15 15 32 32 6 6 7 7 20 20 5 5 5 7 7 7 20 20 20 5 5 6 6 20 20 4 4 9 9 4 4 8 8 4 4 21 21 22 22 4 4 11 11 4 4 10 10 5 5 23 23 5 5 24 24 7 7 25 25 7 7 26 26 8 8 27 27 9 9 28 28 10 10 29 29 11 11 30 30 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 19 19 19 12 12 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 13 14 33 34 35 3 6 8 9 8 9 8 9 12 21 22 12 21 22 12 21 22 10 11 10 11 10 11 13 23 13 23 14 24 14 24 2 3 2 3 2 3 16 25 16 25 17 26 17 26 15 27 15 27 15 28 15 28 18 29 18 29 18 30 18 30 1 14 1 14 1 13 1 13 17 31 17 31 16 31 16 31 179.4694 -0.5906 -179.7214 62.4286 -61.8838 -0.8193 -179.8738 99.7193 -79.5985 -133.8801 46.8021 -16.531 164.1512 -167.038 -46.8959 68.741 68.8604 -170.9975 -55.3606 -49.4153 70.7268 -173.6363 66.1828 -113.9025 -171.05 8.8647 -52.6248 127.2899 -179.2459 0.7655 0.0808 -179.9078 179.2176 -1.2607 -0.1004 179.4214 -124.9089 56.1744 114.4746 -64.4421 -0.8561 -179.7728 179.8423 -0.5612 -0.0758 179.5206 -179.7884 -0.3893 0.125 179.524 -0.0323 -179.932 179.9563 0.0567 0.0704 179.8271 -179.4535 0.3032 0.0029 -179.9633 -179.5937 0.44 -0.1022 179.8075 -179.5127 0.397 179.9453 0.0025 -0.1527 179.9045 -179.956 -0.0211 0.2918 -179.7733 0.0212 -179.8886 179.9874 0.0776 0.0282 179.9379 -179.881 0.0286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 210 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= 10731 NPrTT= 55062 LenC2= 9513 LenP2D= 31036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.62D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00173 0.00545 0.00744 0.01059 0.01446 0.01468 0.01940 0.01991 0.01998 0.02019 0.02031 0.02066 0.02080 0.02093 0.02100 0.02100 0.02104 0.02108 0.02110 0.02117 0.02121 0.02132 0.02144 0.02150 0.04030 0.04291 0.04537 0.05422 0.05701 0.06309 0.09286 0.10031 0.10596 0.13069 0.15495 0.15813 0.15992 0.15998 0.15999 0.16000 0.16000 0.16004 0.16016 0.16052 0.16062 0.16090 0.16685 0.18154 0.20769 0.21274 0.21999 0.22015 0.22107 0.22966 0.23590 0.23641 0.24116 0.24534 0.25451 0.26002 0.27038 0.28761 0.30898 0.31061 0.31709 0.32091 0.32139 0.32903 0.33822 0.33943 0.34394 0.34494 0.34697 0.34762 0.34902 0.34938 0.35011 0.35088 0.35279 0.35557 0.36364 0.39915 0.41013 0.41477 0.42020 0.42450 0.43508 0.44846 0.45262 0.45734 0.45814 0.46128 0.46256 0.47542 0.47887 0.49259 0.53900 0.89417 RFO step: Lambda=-1.20390029D-08. 1 2 0.00035592 0.00000007 0.00000005 0.00000001 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 R35 R36 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 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 2.65429 2.76722 2.65482 1.88317 2.36248 2.90473 2.94450 2.90124 2.09484 2.68509 2.67232 2.86529 2.09142 2.08193 2.68331 2.67823 2.65753 2.07408 2.67152 2.07140 2.66480 2.07338 2.67482 2.06987 2.67861 2.06791 2.67724 2.06803 2.67538 2.07101 2.66753 2.07137 2.07075 2.07847 2.09316 2.09307 2.04927 1.90330 1.90346 1.96469 1.87728 1.98871 1.84940 1.87322 2.09301 2.12883 2.06037 1.96001 1.88339 1.95538 1.87145 1.92255 1.86618 2.06538 2.15380 2.06381 2.11836 2.08573 2.07907 2.12018 2.08507 2.07774 2.11491 2.07873 2.08954 2.10808 2.10449 2.07056 2.12657 1.95110 2.20536 2.08998 2.12237 2.07082 2.08527 2.08409 2.11381 2.01334 2.17763 2.09220 2.09581 2.09194 2.09543 2.10113 2.08753 2.09452 2.08264 2.09987 2.10066 1.83520 1.94356 1.94374 1.91424 1.91431 1.91142 3.13729 0.00162 -3.13744 1.07378 -1.06530 -0.00423 -3.12814 1.55460 -1.53865 -2.50350 0.68643 -0.44362 2.74632 -2.94171 -0.88282 1.16692 1.13004 -3.09426 -1.04451 -0.92549 1.13339 -3.10004 1.25257 -1.86782 -2.85148 0.31131 -0.80970 2.35309 -3.09411 0.05556 0.00101 -3.13250 3.09174 -0.07058 -0.00238 3.11849 -2.36727 0.79298 1.84997 -1.27296 -0.17470 2.98555 -3.12113 0.01678 0.00038 3.13829 3.11841 -0.03535 -0.00200 3.12742 0.00211 -3.13370 3.13565 -0.00016 0.00059 3.13639 -3.12035 0.01545 0.00225 -3.13662 -3.13564 0.00868 0.00102 3.13808 -3.12864 0.00842 -3.13991 -0.00392 -0.00393 3.13206 3.13801 0.00259 0.00232 -3.13311 -0.00324 -3.13990 3.13563 -0.00103 0.00163 3.13828 -3.13542 0.00124 -0.00001 -0.00001 -0.00007 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00005 0.00005 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00003 -0.00010 0.00010 0.00010 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00006 0.00006 -0.00012 -0.00002 -0.00001 0.00004 -0.00001 0.00004 -0.00003 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00007 0.00005 0.00003 0.00003 0.00002 -0.00007 -0.00008 0.00002 0.00005 -0.00001 0.00002 0.00005 0.00007 -0.00004 0.00005 -0.00008 -0.00005 0.00004 -0.00009 -0.00004 0.00005 -0.00008 0.00044 0.00043 0.00040 0.00039 0.00038 0.00037 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00057 0.00056 0.00055 0.00054 0.00050 0.00049 0.00005 0.00004 0.00006 0.00005 -0.00005 -0.00005 -0.00006 -0.00006 0.00004 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00004 -0.00003 -0.00003 -0.00002 0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 2.65429 2.76717 2.65460 1.88314 2.36252 2.90472 2.94455 2.90123 2.09483 2.68507 2.67235 2.86525 2.09140 2.08195 2.68330 2.67825 2.65756 2.07407 2.67150 2.07139 2.66481 2.07338 2.67481 2.06988 2.67859 2.06790 2.67724 2.06803 2.67537 2.07101 2.66755 2.07137 2.07075 2.07848 2.09316 2.09306 2.04927 1.90344 1.90341 1.96474 1.87730 1.98868 1.84939 1.87323 2.09301 2.12881 2.06039 1.96000 1.88336 1.95527 1.87154 1.92265 1.86613 2.06538 2.15381 2.06381 2.11836 2.08574 2.07906 2.12017 2.08505 2.07778 2.11491 2.07875 2.08952 2.10808 2.10449 2.07055 2.12663 1.95116 2.20525 2.08996 2.12236 2.07085 2.08526 2.08413 2.11378 2.01335 2.17759 2.09223 2.09581 2.09193 2.09544 2.10113 2.08753 2.09452 2.08263 2.09988 2.10066 1.83522 1.94357 1.94373 1.91422 1.91429 1.91143 3.13737 0.00167 -3.13741 1.07381 -1.06528 -0.00431 -3.12822 1.55462 -1.53860 -2.50351 0.68645 -0.44357 2.74639 -2.94175 -0.88277 1.16684 1.12999 -3.09422 -1.04461 -0.92553 1.13345 -3.10012 1.25302 -1.86739 -2.85108 0.31170 -0.80932 2.35346 -3.09412 0.05558 0.00098 -3.13251 3.09172 -0.07060 -0.00237 3.11850 -2.36670 0.79354 1.85052 -1.27242 -0.17420 2.98604 -3.12108 0.01683 0.00044 3.13834 3.11836 -0.03540 -0.00206 3.12736 0.00215 -3.13369 3.13567 -0.00017 0.00062 3.13638 -3.12034 0.01543 0.00222 -3.13665 -3.13566 0.00866 0.00104 3.13809 -3.12861 0.00844 -3.13994 -0.00393 -0.00393 3.13208 3.13802 0.00257 0.00236 -3.13310 -0.00324 -3.13990 3.13562 -0.00103 0.00163 3.13829 -3.13540 0.00126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000006 0.001573 0.000356 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.323618e-08 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 R35 R36 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 16 16 17 17 18 19 19 19 15 19 12 32 12 5 6 7 20 8 9 12 21 22 10 11 13 23 14 24 16 25 17 26 15 27 15 28 18 29 18 30 31 33 34 35 1.4046 1.4644 1.4049 0.9965 1.2502 1.5371 1.5582 1.5353 1.1085 1.4209 1.4141 1.5162 1.1067 1.1017 1.4199 1.4173 1.4063 1.0976 1.4137 1.0961 1.4102 1.0972 1.4155 1.0953 1.4175 1.0943 1.4167 1.0944 1.4158 1.0959 1.4116 1.0961 1.0958 1.0999 1.1077 1.1076 -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 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 15 12 5 5 5 6 6 7 4 4 8 4 4 4 12 12 21 4 4 10 5 5 13 5 5 14 7 7 16 7 7 17 2 2 3 8 8 15 9 9 15 1 1 13 10 10 18 11 11 18 16 16 17 1 1 1 33 33 34 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 32 6 7 20 7 20 20 8 9 9 12 21 22 21 22 22 10 11 11 13 23 23 14 24 24 16 25 25 17 26 26 3 6 6 15 27 27 15 28 28 13 14 14 18 29 29 18 30 30 17 31 31 33 34 35 34 35 35 117.4143 109.0513 109.0601 112.5684 107.5601 113.9444 105.963 107.3276 119.9204 121.9732 118.0507 112.3004 107.9103 112.0349 107.2261 110.154 106.9244 118.3376 123.4038 118.2479 121.3729 119.5033 119.1222 121.4776 119.4659 119.046 121.1752 119.1026 119.7219 120.7839 120.5784 118.6341 121.8435 111.7896 126.358 119.747 121.6031 118.649 119.4771 119.4095 121.1125 115.3557 124.7692 119.8742 120.0808 119.8596 120.0594 120.3856 119.6066 120.0073 119.3264 120.3138 120.3592 105.1494 111.3577 111.368 109.6778 109.6818 109.5163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 19 19 15 15 15 32 32 6 6 7 7 20 20 5 5 5 7 7 7 20 20 20 5 5 6 6 20 20 4 4 9 9 4 4 8 8 4 4 21 21 22 22 4 4 11 11 4 4 10 10 5 5 23 23 5 5 24 24 7 7 25 25 7 7 26 26 8 8 27 27 9 9 28 28 10 10 29 29 11 11 30 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 15 15 19 19 19 12 12 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 13 14 33 34 35 3 6 8 9 8 9 8 9 12 21 22 12 21 22 12 21 22 10 11 10 11 10 11 13 23 13 23 14 24 14 24 2 3 2 3 2 3 16 25 16 25 17 26 17 26 15 27 15 27 15 28 15 28 18 29 18 29 18 30 18 30 1 14 1 14 1 13 1 13 17 31 17 31 16 31 16 179.7537 0.0926 -179.7623 61.5229 -61.0371 -0.2426 -179.2292 89.0719 -88.1581 -143.4401 39.3298 -25.4176 157.3524 -168.5475 -50.5821 66.8598 64.7466 -177.288 -59.8461 -53.0267 64.9387 -177.6194 71.767 -107.0185 -163.378 17.8365 -46.3925 134.8221 -177.2795 3.1835 0.0581 -179.4789 177.1436 -4.0441 -0.1361 178.6762 -135.6344 45.4345 105.9957 -72.9354 -10.0096 171.0594 -178.8275 0.9616 0.0215 179.8107 178.6716 -2.0256 -0.1148 179.1879 0.1208 -179.5478 179.6596 -0.0091 0.034 179.702 -178.7831 0.8849 0.1292 -179.715 -179.6587 0.4971 0.0582 179.7987 -179.2579 0.4827 -179.9034 -0.2244 -0.2249 179.454 179.795 0.1482 0.1328 -179.514 -0.1856 -179.9029 179.6582 -0.059 0.0933 179.8105 -179.6462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.16939999999988 AuxInfo=1/0/N:19,18,16,17,10,11,8,9,13,14,6,7,5,15,4,12,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,18.1/rA:35OOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s7;s7;s2s3s6;s8;s9;s1s13s14;s10;s11;s16s17;s1;s4;s6;s6;s8;s9;s10;s11;s13;s14;s16;s17;s18;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.602254 0.000000 8.384944 2.238599 0.000000 5.669748 3.502389 3.088595 0.000000 4.155849 4.734434 4.431053 1.515234 0.000000 6.321858 2.353547 2.460665 1.543862 2.478546 0.000000 6.404938 3.742649 3.728455 1.518001 2.495599 2.576801 0.000000 3.605375 5.718512 4.973486 2.526691 1.407924 3.392490 3.670540 0.000000 3.707550 5.259476 5.472026 2.536087 1.400015 3.214991 2.966292 2.426434 0.000000 6.502181 5.051222 4.710156 2.502720 3.075610 3.859420 1.407019 3.961640 3.519591 0.000000 7.337114 3.267911 3.997373 2.566681 3.560656 2.942362 1.399763 4.872189 3.673781 2.421350 0.000000 7.766981 1.380602 1.206660 2.511773 3.807663 1.497653 3.140978 4.602012 4.635723 4.364871 3.219936 0.000000 2.320098 6.929674 6.318038 3.810092 2.430350 4.577202 4.814736 1.389000 2.807356 4.976382 5.956759 5.887260 0.000000 2.470970 6.560466 6.730838 3.825802 2.434731 4.454606 4.305321 2.813675 1.398281 4.636631 5.021671 5.922930 2.454958 0.000000 1.377246 7.277561 7.072550 4.299920 2.784790 4.994972 5.052480 2.408989 2.403889 5.243194 5.999848 6.435899 1.411310 1.399703 0.000000 7.497052 5.794089 5.692562 3.798129 4.364282 5.003509 2.431355 5.296342 4.539007 1.395051 2.796366 5.348586 6.205184 5.572961 6.309085 0.000000 8.232967 4.332549 5.120879 3.842134 4.720182 4.339022 2.426873 6.009135 4.661304 2.791190 1.399679 4.466808 7.017123 5.898735 6.952016 2.417073 0.000000 8.308897 5.498485 5.871346 4.326874 5.050999 5.200999 2.810090 6.191012 5.032049 2.422510 2.426020 5.394624 7.128813 6.145153 7.091924 1.399966 1.396250 0.000000 1.447865 9.318058 9.386576 6.572484 5.079591 7.156821 7.116551 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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|34 H 1S|2S|35 H 1S|2S 1.13228 0.85938 0.94355 0.89135 1.03197 1.26294 1.15625 0.22435 0.42895 0.32671 1.13232 0.85942 0.95121 0.87527 1.04243 1.24532 1.17638 0.25381 0.49993 0.39076 1.13245 0.85922 0.97524 0.82532 1.24001 1.03615 1.13628 0.38096 0.35231 0.25954 1.17425 0.81393 0.71637 0.69497 0.88126 0.85717 0.91252 0.04975 0.05715 0.22479 1.17433 0.81390 0.75068 0.39026 0.89416 0.82028 0.89567 -0.16011 0.12498 -0.24663 1.17422 0.81410 0.72475 0.67148 0.86940 0.89510 0.93170 0.12020 0.18173 0.19039 1.17437 0.81384 0.75420 0.41148 0.82911 0.89417 0.87529 0.03161 -0.11491 -0.12634 1.17436 0.81399 0.75082 0.54874 0.92881 0.79772 0.90357 0.09480 0.24268 0.19826 1.17434 0.81393 0.74927 0.55739 0.92924 0.79827 0.90496 0.07878 0.19705 0.17439 1.17435 0.81400 0.75184 0.54149 0.84003 0.90956 0.88392 0.20138 0.04594 0.23074 1.17433 0.81397 0.74905 0.56148 0.83045 0.93056 0.87957 0.15911 0.14380 0.19262 1.17462 0.81383 0.81207 0.21691 0.89601 0.74411 0.81688 0.11705 0.15837 0.06673 1.17432 0.81406 0.74884 0.54391 0.93843 0.80945 0.89347 0.09219 0.21450 0.13816 1.17427 0.81408 0.74443 0.52685 0.92330 0.83409 0.90401 0.04136 0.26140 0.16157 1.17444 0.81399 0.77810 0.30256 0.76986 0.84052 0.93916 -0.03296 0.14277 -0.04711 1.17438 0.81411 0.75507 0.51799 0.82489 0.92193 0.87582 0.12498 0.12424 0.10714 1.17438 0.81409 0.75424 0.52137 0.83279 0.90720 0.88268 0.21416 -0.00245 0.16496 1.17438 0.81414 0.75465 0.52542 0.83226 0.92141 0.86927 0.17197 0.12449 0.06005 1.17432 0.81428 0.75149 0.68021 0.91478 0.92239 0.81561 0.19587 0.15996 0.11171 0.50414 0.24645 0.50317 0.23205 0.50604 0.23748 0.51920 0.23449 0.51765 0.23261 0.51925 0.23693 0.51765 0.20591 0.51450 0.22939 0.51952 0.23491 0.51976 0.25198 0.52005 0.25163 0.51987 0.24902 0.47280 0.15292 0.51420 0.24135 0.51724 0.26065 0.51704 0.25975 1.2123 -1.1797 -2.6084 3.1088 -100.0789 -108.5554 -108.0966 -2.0926 0.8523 -2.3052 5.4981 -2.9784 -2.5196 -2.0926 0.8523 -2.3052 16.8022 -25.7398 14.4684 -18.2261 -21.1685 -76.2172 17.0191 -13.2191 -3.9779 25.5017 -4776.5960 -1836.9851 -661.3462 -214.7398 -107.9984 80.0045 -135.7604 -24.3842 -59.2989 -1122.9663 -976.4605 -453.8674 -32.1624 47.3953 54.2974 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 0 240.16939999999988 AuxInfo=1/0/N:19,18,16,17,10,11,8,9,13,14,6,7,5,15,4,12,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,18.1/rA:35OOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s7;s7;s2s3s6;s8;s9;s1s13s14;s10;s11;s16s17;s1;s4;s6;s6;s8;s9;s10;s11;s13;s14;s16;s17;s18;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.755929 0.000000 8.495782 2.321608 0.000000 5.785711 3.657931 3.028154 0.000000 4.250750 4.882367 4.426954 1.537116 0.000000 6.424432 2.419520 2.471724 1.558160 2.520884 0.000000 6.586726 3.945819 3.566588 1.535271 2.555614 2.593582 0.000000 3.685381 5.755139 4.959100 2.561340 1.420890 3.348895 3.790629 0.000000 3.764793 5.520640 5.528375 2.581573 1.414132 3.362310 3.014033 2.430736 0.000000 6.836190 5.224805 4.448522 2.538275 3.209687 3.882745 1.419945 4.216787 3.615712 0.000000 7.430663 3.561314 3.942929 2.600284 3.583182 2.984986 1.417259 4.937301 3.675462 2.435114 0.000000 7.900418 1.404871 1.250168 2.553404 3.875506 1.516247 3.139452 4.615020 4.781009 4.326278 3.276958 0.000000 2.384796 6.975136 6.336147 3.864846 2.465194 4.566354 4.957796 1.406306 2.818418 5.278188 6.028845 5.923089 0.000000 2.499920 6.787065 6.801234 3.884954 2.467007 4.582032 4.394335 2.820913 1.413706 4.814090 5.044831 6.060593 2.452925 0.000000 1.404588 7.427645 7.144735 4.385446 2.849388 5.076344 5.204117 2.442337 2.444749 5.531364 6.075538 6.545886 1.417459 1.416733 0.000000 7.846950 6.004882 5.435762 3.850760 4.496708 5.045118 2.465323 5.561228 4.624080 1.410152 2.821001 5.323014 6.524963 5.746379 6.607932 0.000000 8.371956 4.629598 5.032292 3.893486 4.772293 4.392656 2.462834 6.128675 4.671159 2.813948 1.415455 4.512547 7.148820 5.941583 7.071643 2.440202 0.000000 8.565380 5.760318 5.692200 4.388860 5.151803 5.257341 2.854819 6.397643 5.081360 2.448301 2.453041 5.406617 7.370219 6.257619 7.312516 1.415751 1.411595 0.000000 1.464351 9.497160 9.493379 6.664806 5.152553 7.274563 7.251721 4.892814 4.302671 7.493360 7.908204 8.781965 3.724806 2.889940 2.451773 8.329715 8.705840 8.904952 0.000000 6.192136 4.018327 2.688789 1.108543 2.149368 2.146345 2.144691 2.634471 3.429668 2.702990 3.359239 2.692793 4.029760 4.600252 4.836679 4.069065 4.534513 4.824589 7.225937 0.000000 6.085217 3.028970 2.861708 2.171028 2.653119 1.106732 3.519700 3.022558 3.621941 4.688029 4.063551 2.125503 4.145989 4.609856 4.824005 5.952670 5.476275 6.287879 7.056256 2.479709 0.000000 6.414012 2.440810 3.330794 2.220291 2.847017 1.101710 2.881662 3.861507 3.224552 4.275743 2.838604 2.159599 4.885455 4.400024 5.109420 5.281272 4.202529 5.257584 7.074794 3.087982 1.774406 0.000000 4.548641 5.702444 4.534021 2.754755 2.181647 3.433310 4.098961 1.097554 3.428149 4.473755 5.323803 4.437859 2.164413 3.918421 3.432673 5.869370 6.544299 6.781191 5.853075 2.396928 2.965117 4.191671 0.000000 4.660667 5.281418 5.592005 2.790367 2.173998 3.464479 2.713143 3.427588 1.096135 3.400775 2.992338 4.748264 3.914375 2.169051 3.433403 4.164895 3.836831 4.355121 4.954009 3.788922 3.995776 3.095052 4.339126 0.000000 6.472775 5.823766 4.686667 2.710978 3.119965 4.212605 2.176130 3.790408 3.734542 1.097183 3.429096 4.733074 4.804667 4.766769 5.225417 2.174054 3.911123 3.440746 7.262931 2.539375 4.813871 4.778614 3.927631 3.823085 0.000000 7.581276 2.813016 3.804097 2.840224 3.806094 2.628983 2.188104 5.140824 3.867443 3.437552 1.095330 2.875625 6.212408 5.204448 6.240694 3.916010 2.165456 3.434207 8.037794 3.700129 3.694715 2.182235 5.529395 3.184081 4.347325 0.000000 2.562305 7.761104 6.957859 4.748435 3.463692 5.384954 5.914469 2.188160 3.912517 6.161475 7.043103 6.658566 1.094290 3.435326 2.166565 7.426488 8.176355 8.351106 4.023282 4.733371 4.818124 5.789068 2.514043 5.008369 5.566979 7.223530 0.000000 2.791643 7.429112 7.667111 4.751949 3.449086 5.382308 5.034774 3.915111 2.171535 5.420021 5.472632 6.844897 3.452288 1.094353 2.192485 6.155580 6.201506 6.518436 2.587607 5.555199 5.493062 5.026153 5.012631 2.483320 5.486489 5.606508 4.346980 0.000000 8.263865 7.027949 6.261494 4.712635 5.228342 6.010293 3.453873 6.139646 5.358448 2.174504 3.916900 6.277516 7.015559 6.343084 7.108886 1.095933 3.435658 2.181691 8.735809 4.778453 6.856512 6.313391 6.405139 4.989793 2.499779 5.011917 7.842988 6.728188 0.000000 9.135162 4.831406 5.628492 4.774419 5.646348 5.015315 3.450560 7.035867 5.430494 3.910038 2.176699 5.020658 8.025234 6.655488 7.863141 3.436146 1.096122 2.177546 9.366014 5.473681 6.108188 4.651487 7.479334 4.496933 5.007218 2.481910 9.074254 6.802789 4.345601 0.000000 9.446236 6.652568 6.653456 5.484538 6.209561 6.323961 3.950609 7.447363 6.048725 3.442592 3.447293 6.402037 8.371431 7.150252 8.243394 2.184301 2.181041 1.095792 9.690972 5.896753 7.367811 6.276399 7.843459 5.269163 4.347028 4.336993 9.350370 7.309169 2.517788 2.513615 0.000000 9.685158 0.996532 2.392762 4.405706 5.731349 3.283199 4.586333 6.553493 6.440492 5.746776 4.174489 1.969948 7.821941 7.732727 8.346670 6.429868 5.072910 6.144273 10.461272 4.596513 3.833919 3.426363 6.390593 6.190485 6.340875 3.522433 8.567544 8.390964 7.408216 5.203911 6.962683 0.000000 2.048384 10.497970 10.441147 7.661354 6.132963 8.255755 8.302035 5.716664 5.369270 8.502682 8.995649 9.760773 4.432959 3.962697 3.328956 9.344515 9.796567 9.963172 1.099877 8.158614 7.959096 8.086149 6.596983 6.050606 8.204703 9.122822 4.490829 3.681361 9.698997 10.463093 10.736834 11.459436 0.000000 2.133692 9.149524 9.407160 6.655328 5.207385 7.064375 7.238722 5.125708 4.231731 7.660825 7.727096 8.579107 4.096413 2.879695 2.777533 8.486071 8.546349 8.903478 1.107653 7.340595 6.856826 6.714025 6.127383 4.754801 7.573157 7.721901 4.523795 2.387493 9.004189 9.104994 9.692793 10.134987 1.804740 0.000000 2.133780 9.648044 9.614987 6.664098 5.199450 7.444036 7.031177 5.119448 4.222563 7.114130 7.664450 8.924900 4.091886 2.871960 2.774221 7.803903 8.309283 8.378269 1.107602 7.245011 7.378003 7.239624 6.119296 4.736763 6.904675 7.911485 4.518329 2.374998 8.125525 8.973551 9.084507 10.600291 1.804744 1.809251 0.000000 0.5405592 0.2103686 0.1722885 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= 217 217 217 217 217 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 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= 55062 LenC2= 9454 LenP2D= 30755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.85D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 217 217 217 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -843.533288922519 -843.582301900645 -0.049012978126 -843.766203293644 -0.183901392999 -842.991019122926 0.775184170718 -843.787269144782 -0.796250021856 -843.866744226193 -0.079475081411 -843.868263353817 -0.001519127623 -843.868566641062 -0.000303287246 -843.868615108632 -0.000048467570 -843.868619657651 -0.000004549019 -843.868538021173 0.000081636478 -843.868538369575 -0.000000348402 -843.868538310001 0.000000059574 -843.868538492196 -0.000000182195 -843.868538507840 -0.000000015644 -843.868538508432 -0.000000000592 -843.868538508459 -0.000000000027 -843.868538508484 -0.000000000025 -843.868538508 18 8.406139164194e+02 -4.669352721491e+03 1.634364688316e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.76936975e-01 -4.64144241e-01 -1.02621309e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 6 6 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 1 1 0.011594681 0.000532160 0.003825625 -0.010224574 0.000238546 -0.030199955 -0.015750907 0.013367353 0.067269824 -0.001150322 0.005445057 0.012115223 -0.006205287 -0.000149437 0.006739498 0.012180823 0.003119350 -0.005276320 0.000794728 0.007154733 0.004717208 -0.002977332 0.003267325 0.004528930 -0.004923799 -0.000695237 -0.005196606 0.001968755 -0.000439967 0.003407042 -0.001677693 0.006081249 -0.006813556 0.011612144 -0.005970988 -0.049098591 -0.000121533 -0.000100371 -0.000866616 0.001775268 -0.001617782 -0.004036312 0.003069231 0.005827473 0.011721052 0.002023763 -0.007752158 0.006742198 -0.005765646 -0.001174397 -0.008272790 -0.005371991 -0.008347023 -0.002714675 0.008969044 0.003894964 0.009741432 0.004795753 -0.000507589 -0.010351958 -0.003950731 -0.004208338 0.002867257 -0.003337114 0.001486812 0.006526976 -0.002572693 0.001435075 0.003003125 -0.002081871 -0.001618761 -0.001545153 0.003082659 0.001094772 0.003660863 -0.000575443 0.001340171 -0.000757114 0.003851088 0.000362393 0.001771505 0.002932486 -0.002826504 -0.005200284 0.000464423 -0.003938701 0.002928731 -0.003051159 -0.000460616 -0.003900803 -0.002871982 -0.004684090 -0.001177409 0.000854509 0.000234245 0.004425980 0.003469833 -0.003617091 -0.006641353 0.000065432 0.001322925 -0.009362973 -0.000894544 -0.008095551 -0.004580002 0.067269824 0.010150168 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -843.880990942164 -843.881027150357 -0.000036208193 -843.881027158993 -0.000000008636 -843.881027243790 -0.000000084797 -843.881027321532 -0.000000077743 -843.881027325370 -0.000000003837 -843.881027325567 -0.000000000197 -843.881027325575 -0.000000000008 -843.881027325612 -0.000000000037 -843.881027326 9 8.396850445447e+02 -4.628954233405e+03 1.614710832022e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 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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 -18.81299 -18.79258 -18.76781 -10.03957 -9.96429 -9.95177 -9.92315 -9.91968 -9.91525 -9.91159 -9.90734 -9.90704 -9.90594 -9.90547 -9.90508 -9.90454 -9.90361 -9.90296 -9.90172 -1.01735 -0.96787 -0.93741 -0.78873 -0.77247 -0.73792 -0.68695 -0.67866 -0.67578 -0.67117 -0.63917 -0.60145 -0.55631 -0.55312 -0.54152 -0.53307 -0.50836 -0.48055 -0.46121 -0.45614 -0.43278 -0.42564 -0.41421 -0.41300 -0.40850 -0.40175 -0.39766 -0.39346 -0.37855 -0.37720 -0.37012 -0.36655 -0.34800 -0.33880 -0.33500 -0.33111 -0.32454 -0.31666 -0.30568 -0.29618 -0.29206 -0.27868 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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|34 H 1S|2S|35 H 1S|2S 1.13233 0.85936 0.94536 0.90181 1.02323 1.24438 1.16115 0.23939 0.41755 0.34087 1.13239 0.85934 0.95616 0.88879 1.04925 1.23056 1.15906 0.26614 0.48329 0.39500 1.13254 0.85914 0.97829 0.84939 1.23279 1.05065 1.09126 0.39264 0.38307 0.25895 1.17428 0.81394 0.71591 0.71074 0.86809 0.84835 0.92233 0.04185 0.06223 0.21120 1.17438 0.81392 0.75008 0.41494 0.88524 0.82708 0.87415 -0.15764 0.07525 -0.16739 1.17424 0.81410 0.72645 0.66899 0.85866 0.89048 0.93878 0.11286 0.17103 0.20526 1.17441 0.81388 0.75252 0.44040 0.81387 0.88351 0.88004 0.05480 -0.10039 -0.17031 1.17439 0.81403 0.74998 0.56099 0.91919 0.81098 0.88312 0.08402 0.24063 0.20051 1.17438 0.81394 0.74925 0.57772 0.92213 0.81287 0.87819 0.07807 0.19313 0.18436 1.17438 0.81403 0.75166 0.55897 0.82310 0.89703 0.89447 0.20341 0.05690 0.22151 1.17437 0.81401 0.74864 0.57297 0.81850 0.91583 0.88565 0.17351 0.14070 0.17350 1.17472 0.81388 0.81225 0.24771 0.88239 0.72145 0.80542 0.12084 0.16502 0.05736 1.17434 0.81409 0.74827 0.55196 0.93024 0.82085 0.87632 0.08849 0.20528 0.14564 1.17431 0.81411 0.74521 0.53520 0.91480 0.83725 0.88531 0.03249 0.24676 0.17262 1.17448 0.81403 0.77593 0.32749 0.75876 0.85203 0.91539 -0.02671 0.11599 -0.02138 1.17442 0.81414 0.75505 0.52841 0.80935 0.90978 0.88480 0.14664 0.12541 0.08799 1.17441 0.81412 0.75410 0.53270 0.81623 0.89414 0.89364 0.21168 0.00577 0.15491 1.17442 0.81417 0.75458 0.53855 0.81757 0.91011 0.87549 0.19265 0.12582 0.04019 1.17435 0.81432 0.74823 0.68683 0.92230 0.89682 0.81596 0.20528 0.15591 0.11826 0.51048 0.23730 0.50617 0.22876 0.51015 0.23362 0.51607 0.24462 0.51496 0.23650 0.51583 0.24741 0.51741 0.22819 0.51173 0.23870 0.51567 0.24530 0.51621 0.25873 0.51643 0.25885 0.51599 0.25632 0.47289 0.15078 0.51307 0.24176 0.51177 0.26782 0.51172 0.26709 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 O O O C C 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 H H -0.265444 -0.419985 -0.228718 -0.368909 0.510001 -0.560851 0.457275 -0.437849 -0.384034 -0.395458 -0.417683 0.198957 -0.355480 -0.358052 0.314000 -0.235979 -0.251697 -0.243536 -0.538262 0.252227 0.265078 0.256225 0.239314 0.248540 0.236754 0.254402 0.249573 0.239029 0.225056 0.224720 0.227695 0.376329 0.245163 0.220409 0.221189 0.00000 4.37743205e-01 -4.33305806e-01 -1.00308776e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1126 -1.1014 -2.5496 2.9919 -101.9804 -106.0361 -108.7803 -3.3230 0.5620 -0.2934 3.6185 -0.4372 -3.1814 -3.3230 0.5620 -0.2934 22.9798 -16.6092 11.3767 -27.5460 -24.8044 -79.9173 17.7680 -15.9669 3.3128 25.3937 -5047.0309 -1854.4197 -675.2032 -303.3867 -118.2789 13.9743 -128.8445 0.7019 -82.4205 -1124.5177 -1021.6143 -458.2783 -20.5995 41.8084 52.8954 0 -843.8810273 4.086E-9 1.338E-5 2.6902835,-0.3250185,-2.365265,-2.4705879,0.4178473,-0.2181373 C01 [X(C16H16O3)] 0.4377432 -0.4333058 -1.0030878 @ 0.000000985 -0.000010563 -0.000011414 0.000026349 -0.000015341 0.000068164 0.000002605 0.000001667 0.000022791 0.000007001 -0.000009054 0.000001810 0.000001024 0.000009275 0.000009309 -0.000016225 0.000012577 0.000018250 0.000001161 0.000002175 -0.000000281 -0.000011291 0.000000458 -0.000004603 0.000007937 -0.000006337 -0.000007601 0.000000277 0.000007903 0.000000567 -0.000004497 -0.000002928 -0.000001176 -0.000031609 0.000016717 -0.000092026 0.000014345 -0.000001262 0.000000820 -0.000004525 -0.000000554 -0.000002285 -0.000003644 0.000001616 0.000005513 -0.000003953 -0.000002571 -0.000002363 0.000001581 0.000006151 -0.000002873 -0.000000261 -0.000003234 0.000006823 -0.000011178 0.000006550 0.000009291 -0.000001615 0.000000607 -0.000002573 0.000004176 -0.000004333 -0.000007443 0.000009899 -0.000003361 -0.000007160 0.000001706 0.000001142 -0.000000482 -0.000002255 0.000000504 0.000001419 -0.000001435 -0.000000535 0.000001416 0.000000352 0.000000177 -0.000001453 -0.000002169 0.000000491 -0.000000091 0.000004457 -0.000002166 0.000001629 -0.000000164 0.000001503 0.000002250 -0.000000152 -0.000000202 0.000000586 -0.000000926 0.000000697 0.000001384 0.000008272 -0.000001096 -0.000012213 0.000002688 -0.000002538 0.000000803 0.000001398 -0.000002249 0.000000636 -0.000000314 -0.000001888 0.000002578 240.16939999999988 AuxInfo=1/0/N:19,18,16,17,10,11,8,9,13,14,6,7,5,15,4,12,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,18.1/rA:35OOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s7;s7;s2s3s6;s8;s9;s1s13s14;s10;s11;s16s17;s1;s4;s6;s6;s8;s9;s10;s11;s13;s14;s16;s17;s18;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000270589 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:19,18,16,17,10,11,8,9,13,14,6,7,5,15,4,12,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,18.1/rA:35OOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s7;s7;s2s3s6;s8;s9;s1s13s14;s10;s11;s16s17;s1;s4;s6;s6;s8;s9;s10;s11;s13;s14;s16;s17;s18;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30450.inp" -scrdir="/scratch/" chk=000270589-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 000270589 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 16 16 16 12 12 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 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 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 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| 0.000241 0.000059 0.102916 0.029140 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.742518e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1330.6773306987 222 520 222 68 68 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 0 240.16939999999988 AuxInfo=1/0/N:19,18,16,17,10,11,8,9,13,14,6,7,5,15,4,12,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,18.1/rA:35OOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s7;s7;s2s3s6;s8;s9;s1s13s14;s10;s11;s16s17;s1;s4;s6;s6;s8;s9;s10;s11;s13;s14;s16;s17;s18;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.755929 0.000000 8.495781 2.321608 0.000000 5.785711 3.657931 3.028154 0.000000 4.250749 4.882367 4.426954 1.537116 0.000000 6.424431 2.419519 2.471724 1.558160 2.520884 0.000000 6.586726 3.945819 3.566588 1.535271 2.555615 2.593581 0.000000 3.685381 5.755139 4.959099 2.561340 1.420890 3.348895 3.790628 0.000000 3.764793 5.520639 5.528375 2.581573 1.414131 3.362310 3.014033 2.430736 0.000000 6.836190 5.224805 4.448523 2.538276 3.209687 3.882745 1.419945 4.216787 3.615712 0.000000 7.430663 3.561314 3.942929 2.600284 3.583183 2.984986 1.417259 4.937301 3.675462 2.435114 0.000000 7.900418 1.404870 1.250169 2.553405 3.875507 1.516247 3.139452 4.615021 4.781009 4.326278 3.276957 0.000000 2.384796 6.975136 6.336147 3.864846 2.465194 4.566355 4.957796 1.406307 2.818418 5.278188 6.028846 5.923089 0.000000 2.499920 6.787065 6.801233 3.884953 2.467007 4.582031 4.394335 2.820913 1.413706 4.814090 5.044831 6.060594 2.452925 0.000000 1.404588 7.427645 7.144735 4.385446 2.849388 5.076344 5.204117 2.442337 2.444749 5.531365 6.075539 6.545886 1.417459 1.416733 0.000000 7.846950 6.004881 5.435762 3.850760 4.496708 5.045117 2.465323 5.561227 4.624079 1.410151 2.821001 5.323014 6.524963 5.746378 6.607932 0.000000 8.371957 4.629598 5.032292 3.893487 4.772293 4.392655 2.462834 6.128675 4.671158 2.813948 1.415455 4.512547 7.148820 5.941583 7.071643 2.440202 0.000000 8.565380 5.760317 5.692200 4.388860 5.151803 5.257341 2.854819 6.397643 5.081360 2.448301 2.453040 5.406617 7.370219 6.257619 7.312516 1.415751 1.411595 0.000000 1.464351 9.497160 9.493380 6.664806 5.152552 7.274563 7.251721 4.892815 4.302672 7.493360 7.908205 8.781965 3.724807 2.889940 2.451773 8.329715 8.705841 8.904952 0.000000 6.192136 4.018326 2.688789 1.108543 2.149368 2.146345 2.144691 2.634471 3.429668 2.702990 3.359239 2.692793 4.029761 4.600252 4.836679 4.069064 4.534513 4.824588 7.225937 0.000000 6.085217 3.028969 2.861707 2.171028 2.653120 1.106732 3.519701 3.022559 3.621942 4.688029 4.063551 2.125503 4.145990 4.609857 4.824006 5.952670 5.476275 6.287879 7.056257 2.479710 0.000000 6.414011 2.440809 3.330794 2.220291 2.847017 1.101709 2.881662 3.861507 3.224552 4.275743 2.838604 2.159599 4.885455 4.400023 5.109419 5.281271 4.202529 5.257584 7.074794 3.087981 1.774406 0.000000 4.548640 5.702443 4.534021 2.754755 2.181647 3.433310 4.098961 1.097554 3.428150 4.473756 5.323803 4.437859 2.164413 3.918422 3.432673 5.869370 6.544299 6.781192 5.853075 2.396929 2.965117 4.191670 0.000000 4.660668 5.281417 5.592005 2.790367 2.173998 3.464479 2.713142 3.427588 1.096135 3.400775 2.992338 4.748264 3.914375 2.169051 3.433403 4.164895 3.836831 4.355121 4.954010 3.788921 3.995777 3.095052 4.339126 0.000000 6.472775 5.823767 4.686667 2.710979 3.119966 4.212605 2.176130 3.790407 3.734542 1.097184 3.429097 4.733074 4.804667 4.766769 5.225418 2.174053 3.911124 3.440746 7.262932 2.539375 4.813872 4.778614 3.927632 3.823085 0.000000 7.581276 2.813016 3.804098 2.840225 3.806094 2.628983 2.188105 5.140825 3.867443 3.437552 1.095330 2.875625 6.212408 5.204448 6.240694 3.916010 2.165456 3.434207 8.037794 3.700129 3.694715 2.182236 5.529395 3.184080 4.347325 0.000000 2.562305 7.761103 6.957858 4.748434 3.463691 5.384953 5.914469 2.188160 3.912517 6.161475 7.043103 6.658566 1.094290 3.435326 2.166565 7.426487 8.176354 8.351106 4.023282 4.733371 4.818124 5.789067 2.514043 5.008368 5.566978 7.223530 0.000000 2.791643 7.429111 7.667111 4.751948 3.449086 5.382308 5.034773 3.915112 2.171535 5.420020 5.472632 6.844897 3.452288 1.094353 2.192485 6.155579 6.201505 6.518436 2.587608 5.555199 5.493063 5.026153 5.012631 2.483320 5.486489 5.606507 4.346980 0.000000 8.263865 7.027949 6.261494 4.712635 5.228343 6.010293 3.453873 6.139645 5.358447 2.174503 3.916900 6.277516 7.015559 6.343083 7.108886 1.095933 3.435657 2.181691 8.735810 4.778453 6.856512 6.313391 6.405140 4.989793 2.499779 5.011917 7.842987 6.728188 0.000000 9.135162 4.831406 5.628493 4.774419 5.646348 5.015314 3.450560 7.035867 5.430494 3.910037 2.176699 5.020658 8.025234 6.655487 7.863140 3.436146 1.096122 2.177546 9.366014 5.473680 6.108188 4.651487 7.479334 4.496932 5.007218 2.481910 9.074254 6.802788 4.345601 0.000000 9.446236 6.652568 6.653456 5.484538 6.209562 6.323960 3.950608 7.447362 6.048724 3.442591 3.447292 6.402036 8.371430 7.150252 8.243394 2.184302 2.181041 1.095792 9.690972 5.896752 7.367811 6.276399 7.843459 5.269163 4.347029 4.336993 9.350370 7.309168 2.517788 2.513615 0.000000 9.685158 0.996532 2.392761 4.405706 5.731348 3.283199 4.586333 6.553492 6.440492 5.746776 4.174488 1.969948 7.821941 7.732727 8.346670 6.429867 5.072910 6.144273 10.461272 4.596512 3.833919 3.426363 6.390593 6.190484 6.340875 3.522433 8.567544 8.390964 7.408216 5.203911 6.962683 0.000000 2.048384 10.497970 10.441147 7.661354 6.132963 8.255755 8.302035 5.716665 5.369271 8.502682 8.995650 9.760773 4.432959 3.962698 3.328956 9.344515 9.796568 9.963173 1.099877 8.158614 7.959097 8.086149 6.596983 6.050607 8.204703 9.122823 4.490829 3.681362 9.698998 10.463093 10.736835 11.459436 0.000000 2.133692 9.149523 9.407159 6.655327 5.207384 7.064374 7.238721 5.125708 4.231731 7.660826 7.727096 8.579107 4.096412 2.879695 2.777532 8.486071 8.546349 8.903478 1.107653 7.340595 6.856827 6.714025 6.127383 4.754801 7.573158 7.721901 4.523795 2.387494 9.004189 9.104993 9.692793 10.134986 1.804740 0.000000 2.133781 9.648044 9.614987 6.664098 5.199450 7.444036 7.031177 5.119448 4.222563 7.114130 7.664450 8.924901 4.091886 2.871960 2.774221 7.803903 8.309283 8.378269 1.107603 7.245012 7.378004 7.239624 6.119297 4.736763 6.904675 7.911485 4.518330 2.374998 8.125525 8.973551 9.084507 10.600291 1.804745 1.809252 0.000000 C16H16O3 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 0 240.16939999999988 AuxInfo=1/0/N:19,18,16,17,10,11,8,9,13,14,6,7,5,15,4,12,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,18.1/rA:35OOO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s7;s7;s2s3s6;s8;s9;s1s13s14;s10;s11;s16s17;s1;s4;s6;s6;s8;s9;s10;s11;s13;s14;s16;s17;s18;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5405593 0.2103686 0.1722885 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= 55062 LenC2= 9454 LenP2D= 30755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.85D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 217 217 217 217 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -843.557113207162 -843.562084136263 -0.004970929101 -843.744297286067 -0.182213149804 -843.172881771648 0.571415514419 -843.830834242319 -0.657952470671 -843.878605852660 -0.047771610341 -843.880839821491 -0.002233968831 -843.880950532484 -0.000110710993 -843.880970953252 -0.000020420768 -843.880974752446 -0.000003799194 -843.881031127147 -0.000056374702 -843.881031299409 -0.000000172262 -843.881031318092 -0.000000018683 -843.881031491475 -0.000000173383 -843.881031512873 -0.000000021398 -843.881031513538 -0.000000000665 -843.881031513573 -0.000000000035 -843.881031513587 -0.000000000013 -843.881031514 18 8.396850970416e+02 -4.628954293020e+03 1.614710833766e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 402653184 MDV= 96115800 LenX= 96115800 LenY= 96066075 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= 24753 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922932. 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= 24753 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= 1.05D-14 1.00D-09 XBig12= 3.56D+02 8.76D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 1.04D+02 2.84D+00. 105 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 5.13D-01 6.16D-02. 105 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 2.37D-04 1.95D-03. 77 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 3.36D-08 1.67D-05. 9 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 3.19D-12 2.44D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 9.70D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 509 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.435 10.937 162.901 -9.961 -11.327 149.023 358.901 27.820 288.920 -33.777 -39.675 326.330 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2564.800S 2018-03-16T20:34:28.000+01:00 -18.81299 -18.79258 -18.76782 -10.03958 -9.96429 -9.95177 -9.92315 -9.91969 -9.91525 -9.91159 -9.90734 -9.90704 -9.90593 -9.90547 -9.90508 -9.90455 -9.90360 -9.90295 -9.90173 -1.01735 -0.96787 -0.93741 -0.78873 -0.77246 -0.73792 -0.68695 -0.67866 -0.67578 -0.67117 -0.63917 -0.60145 -0.55631 -0.55312 -0.54152 -0.53307 -0.50836 -0.48054 -0.46121 -0.45614 -0.43278 -0.42564 -0.41421 -0.41300 -0.40850 -0.40175 -0.39766 -0.39346 -0.37855 -0.37721 -0.37012 -0.36655 -0.34800 -0.33880 -0.33500 -0.33111 -0.32454 -0.31666 -0.30568 -0.29618 -0.29206 -0.27867 -0.27684 -0.27215 -0.23535 -0.22858 -0.22471 -0.21947 -0.18989 -0.05676 -0.04039 -0.03791 -0.03385 -0.02360 0.03706 0.04321 0.08459 0.08845 0.09181 0.09454 0.10032 0.10247 0.11556 0.12634 0.13279 0.13842 0.14093 0.14430 0.15521 0.15620 0.15913 0.16620 0.16722 0.16953 0.17798 0.18756 0.19244 0.19828 0.20451 0.21462 0.22790 0.23082 0.23900 0.24141 0.26199 0.26487 0.27355 0.27967 0.28886 0.29392 0.29932 0.29997 0.30314 0.31531 0.32382 0.32738 0.34041 0.34202 0.34933 0.35659 0.36286 0.36484 0.37257 0.37735 0.38096 0.38765 0.39452 0.40253 0.40727 0.41308 0.42018 0.42494 0.43301 0.43534 0.43919 0.44595 0.45079 0.46888 0.47067 0.47758 0.49710 0.50582 0.51116 0.52814 0.53425 0.54531 0.55515 0.56855 0.59136 0.59454 0.61215 0.62052 0.62614 0.63321 0.64926 0.66257 0.67515 0.70844 0.71387 0.72645 0.73464 0.75623 0.76350 0.78601 0.79261 0.80910 0.83445 0.84337 0.85668 0.86575 0.87273 0.90474 0.92238 0.92687 0.93103 0.94812 0.97609 0.98272 1.00029 1.01764 1.03540 1.04471 1.05063 1.05589 1.07787 1.09617 1.09731 1.12152 1.13466 1.15947 1.17720 1.20507 1.21422 1.23081 1.28918 1.32936 1.35261 1.40413 1.45392 1.49323 1.52406 1.59496 1.71489 1.78941 22.27762 22.38015 22.41269 22.51129 22.54417 22.55899 22.56944 22.58150 22.62073 22.65218 22.66677 22.69073 22.71569 22.72883 22.78225 22.79151 41.45225 41.53895 41.55947 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 O O O C C 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 H H -0.265426 -0.419969 -0.228676 -0.368890 0.510009 -0.560917 0.457050 -0.437788 -0.384095 -0.395350 -0.417664 0.198890 -0.355567 -0.357844 0.313833 -0.235935 -0.251642 -0.243518 -0.538251 0.252255 0.265110 0.256258 0.239313 0.248579 0.236747 0.254389 0.249605 0.239004 0.225049 0.224677 0.227674 0.376331 0.245162 0.220406 0.221190 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 O O O C C C C C C C C C C C C C C C C -0.265426 -0.043638 -0.228676 -0.116635 0.510009 -0.039548 0.457050 -0.198475 -0.135516 -0.158603 -0.163275 0.198890 -0.105962 -0.118840 0.313833 -0.010886 -0.026965 -0.015844 0.148507 0.00000 -4.46809015e-01 5.51035754e-01 -9.39358480e-01 2.25434817e+02 1.09367963e+01 1.62900923e+02 -9.96097071e+00 -1.13274694e+01 1.49022864e+02 -4.8148 -1.4595 0.0005 0.0007 0.0008 4.8261 23.9004 29.3275 41.2645 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 23.8170 29.2920 41.2574 45.3477 59.3272 62.2384 98.3369 152.0725 170.6705 190.2021 210.2062 237.0292 249.8487 285.4941 351.1960 368.2821 403.0035 414.2016 438.4055 455.9034 479.3256 518.9297 538.0154 564.5483 600.3878 607.1211 618.1807 636.7985 672.6769 703.7824 730.7089 735.0991 762.0723 789.8764 817.7670 824.2861 834.9779 853.2428 896.2667 924.2795 949.3152 958.7126 965.6880 977.2112 988.6556 990.7538 994.6183 1002.8000 1018.4625 1036.9500 1062.8800 1095.3591 1111.8439 1112.5047 1155.7910 1172.6153 1175.5903 1178.3690 1193.0674 1197.6471 1211.7131 1230.3530 1242.5040 1269.9615 1308.0430 1317.3105 1334.7241 1356.8684 1377.8136 1387.7100 1417.9496 1435.9944 1438.9335 1460.1818 1466.2915 1472.4501 1487.3122 1499.8197 1582.7215 1592.4761 1614.0575 1622.4845 1664.8268 2958.0544 2993.5846 3012.8039 3045.2079 3090.2440 3117.3534 3117.5856 3124.2975 3124.5989 3131.9986 3138.1792 3149.0051 3159.3657 3163.1885 3165.2840 3503.7980 3.8165 3.6929 6.0280 7.3915 4.9120 5.7607 3.7300 4.8523 3.8738 4.0456 4.0745 1.2711 4.4170 3.8457 4.7805 3.6681 2.8048 2.9564 4.3383 3.2419 3.7970 2.8501 4.0414 2.6669 3.7517 2.6373 5.6056 5.7248 1.7468 1.9275 2.4530 3.7746 3.7520 2.8086 1.4260 3.3079 1.6534 1.2528 3.1700 1.5516 1.4490 2.1438 1.3531 1.4118 8.3312 5.4716 1.3394 2.7260 3.5967 2.2162 2.1300 1.7453 1.2761 1.3621 1.3502 1.0966 1.2028 1.2866 2.3587 1.1189 2.1100 3.3301 1.3609 1.7041 1.3205 1.4860 1.6031 1.4930 5.6469 4.5628 3.2957 1.1860 2.1098 1.1164 1.0501 1.0752 2.1773 2.4171 7.0238 5.9124 5.9849 6.3797 8.5413 1.0331 1.0829 1.0638 1.1039 1.0973 1.0884 1.0872 1.0989 1.0868 1.0885 1.0920 1.0949 1.0944 1.1012 1.0950 1.0638 0.0013 0.0019 0.0060 0.0090 0.0102 0.0131 0.0213 0.0661 0.0665 0.0862 0.1061 0.0421 0.1625 0.1847 0.3474 0.2931 0.2684 0.2988 0.4913 0.3970 0.5140 0.4522 0.6892 0.5008 0.7968 0.5727 1.2621 1.3678 0.4657 0.5625 0.7717 1.2018 1.2838 1.0324 0.5619 1.3242 0.6792 0.5374 1.5003 0.7810 0.7694 1.1610 0.7435 0.7943 4.7979 3.1644 0.7807 1.6151 2.1981 1.4040 1.4177 1.2338 0.9295 0.9933 1.0627 0.8884 0.9794 1.0526 1.9781 0.9456 1.8253 2.9701 1.2379 1.6193 1.3312 1.5193 1.6827 1.6196 6.3160 5.1771 3.9041 1.4409 2.5738 1.4024 1.3303 1.3734 2.8378 3.2035 10.3664 8.8341 9.1864 9.8948 13.9480 5.3258 5.7179 5.6893 6.0313 6.1738 6.2318 6.2258 6.3199 6.2514 6.2907 6.3360 6.3968 6.4359 6.4921 6.4639 7.6943 0.5861 0.3401 1.1807 0.7346 0.3521 0.1444 4.9435 1.6985 5.0567 1.2104 0.1596 0.3421 1.0192 0.2948 1.6665 3.0614 0.2514 0.1964 4.4283 2.2999 0.5900 16.0751 41.8422 61.5132 8.0819 33.8861 4.4553 2.2131 118.7216 45.4537 21.3042 1.8237 26.2033 12.6856 24.1020 11.1508 36.8195 0.1865 1.8552 1.0098 1.5475 16.4233 0.3878 0.2540 38.8236 2.9833 0.1379 7.3486 58.9770 40.1708 176.4153 8.0984 2.2044 10.3366 0.2143 5.0604 14.9539 79.8406 1.7860 0.3101 12.8881 171.1783 2.9201 5.8957 9.1075 9.9630 39.7907 22.9925 3.4044 7.2603 1.0278 13.4666 6.4246 25.6753 13.4281 60.9603 15.2291 127.2117 12.2719 3.7399 7.3382 44.7597 204.7992 66.0300 5.2090 7.9033 48.8249 6.9227 9.5881 9.9252 30.0369 0.3822 6.2747 21.7158 34.5698 13.5588 22.0707 5.4534 19.7213 8 8 8 6 6 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 1 1 -0.01 -0.04 -0.07 0.01 0.02 0.07 0.03 0.07 0.07 -0.01 0.00 0.03 -0.01 0.00 0.00 0.00 -0.03 0.07 0.00 -0.01 0.00 -0.02 -0.13 -0.11 0.00 0.11 0.10 0.13 -0.04 0.04 -0.13 0.01 -0.08 0.02 0.02 0.07 -0.02 -0.14 -0.13 0.00 0.11 0.08 -0.01 -0.02 -0.04 0.13 -0.05 0.00 -0.13 0.01 -0.11 0.00 -0.02 -0.08 0.00 0.09 0.04 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