Gaussian 09 GINC-KIMIK2064 CBGUSER 000218741 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.25349999999986 0 1 AuxInfo=1/0/N:13,19,18,12,14,15,16,21,20,17,9,10,11,7,8,4,5,6,3,1,2/E:(14,15)(17,18)/CRV:2.3,3.3,8.3,9.3,10.3,12.2,14.1,15.1,17.1,18.1/rA:36SSOOO1O1O1O1NN2NCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;;;;s7s8;s9;s12;s9;s3s13;s1s14;s3s10;s17;s18;s11s19;s10s20;s12;s12;s13;s13;s9;s14;s14;s15;s15;s16;s16;s18;s19;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8267.inp" -scrdir="/scratch/" chk=000218741.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 000218741 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 32 32 16 16 16 16 16 16 14 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 2 2 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 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 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 2 3 3 4 7 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 21 2 16 4 5 6 15 17 36 11 11 12 14 26 17 21 20 13 22 23 15 24 25 16 27 28 29 30 31 32 18 19 33 20 34 21 35 2.0581 1.8212 1.6793 1.4218 1.4233 1.4835 1.3442 0.9721 1.2201 1.2211 1.4953 1.4971 1.0276 1.3754 1.3503 1.4618 1.5362 1.1122 1.1143 1.5221 1.1125 1.1097 1.527 1.1147 1.1168 1.1031 1.1031 1.113 1.1105 1.4209 1.3818 1.0887 1.4153 1.0977 1.4134 1.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 2 1 1 1 4 4 5 15 2 12 12 14 17 7 7 8 9 9 9 13 13 22 12 12 12 15 15 24 9 9 9 16 16 27 3 3 3 13 13 29 1 1 1 14 14 31 3 3 10 17 17 19 18 18 20 11 11 19 10 10 20 1 2 2 2 2 2 2 3 4 9 9 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 4 5 6 5 6 6 17 36 14 26 26 21 8 20 20 13 22 23 22 23 23 15 24 25 24 25 25 16 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 10 18 18 19 33 33 20 34 34 19 21 21 20 35 35 102.3614 97.3224 109.5987 109.9415 106.5483 105.6323 124.2402 118.0832 117.2667 111.7391 109.7292 109.5148 117.5239 124.9194 117.734 117.3466 108.4797 113.2503 107.8898 110.3288 109.9562 106.8789 110.5103 109.996 111.0727 110.2856 109.9335 104.9106 107.1521 108.8416 113.1642 110.2508 111.1389 106.2894 101.8674 108.0184 107.8678 113.9597 114.0892 110.3608 109.5685 106.8989 110.9074 110.9625 112.3851 105.9357 119.5585 116.434 124.0074 117.5589 119.8694 122.5717 119.2515 121.4618 119.2867 120.1444 120.0051 119.8505 121.8078 117.2398 120.9525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 2 2 2 1 5 6 17 17 17 15 15 14 14 14 26 26 26 12 12 12 26 26 26 21 21 17 17 7 7 8 8 9 9 9 22 22 22 23 23 23 12 12 12 24 24 24 25 25 25 9 9 9 27 27 27 28 28 28 3 3 10 10 17 17 33 33 18 18 34 34 11 11 19 19 1 1 1 1 1 1 2 2 2 3 3 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 2 2 2 16 16 16 4 4 4 15 15 15 17 17 12 12 12 12 12 12 14 14 14 14 14 14 17 17 21 21 20 20 20 20 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 5 6 14 31 32 36 36 36 13 29 30 10 18 13 22 23 13 22 23 16 27 28 16 27 28 3 18 20 35 19 21 19 21 15 24 25 15 24 25 15 24 25 3 29 30 3 29 30 3 29 30 1 31 32 1 31 32 1 31 32 19 33 19 33 20 34 20 34 11 21 11 21 10 35 10 35 -73.0549 37.4678 177.3343 81.3792 -158.3018 -43.2632 -133.6008 113.3836 -20.4577 -179.5349 -59.2224 60.0705 -0.3556 179.7231 -179.2642 -56.4267 61.6565 -57.5924 65.2451 -176.6717 -168.9969 -49.7832 68.1448 69.2078 -171.5785 -53.6506 -179.936 -0.0211 0.0306 -179.9816 -0.0009 179.9924 179.9837 -0.023 -173.5054 -51.4973 64.2025 61.9066 -176.0853 -60.3855 -55.735 66.2731 -178.0271 -174.1909 69.7522 -58.2538 63.9715 -52.0854 179.9086 -51.2333 -167.2902 64.7038 177.961 60.1503 -58.2592 59.6589 -58.1517 -176.5613 -57.9341 -175.7447 65.8458 179.9326 -0.1261 0.0153 179.9565 -0.0184 179.9784 -179.9579 0.0388 -179.9784 0.0283 0.0248 -179.9685 179.9715 -0.0158 -0.0351 179.9775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 216 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 36 36 36 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= 13530 NPrTT= 67645 LenC2= 9300 LenP2D= 28695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.24D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00260 0.00320 0.00353 0.00393 0.00466 0.00550 0.00666 0.00688 0.00872 0.01293 0.01594 0.01887 0.02004 0.02057 0.02142 0.02181 0.02456 0.03284 0.03478 0.03720 0.04223 0.04315 0.04590 0.04850 0.05012 0.05361 0.05463 0.05566 0.05608 0.05939 0.08083 0.08596 0.08980 0.09106 0.09928 0.10815 0.11097 0.11299 0.12092 0.12316 0.12571 0.12628 0.13458 0.14000 0.14846 0.15485 0.15958 0.16001 0.16050 0.16952 0.18222 0.18478 0.20861 0.21845 0.21953 0.22007 0.22282 0.22492 0.22691 0.23946 0.24195 0.24747 0.24998 0.25010 0.25633 0.26531 0.27647 0.28659 0.29560 0.30280 0.31055 0.31954 0.32134 0.32148 0.32247 0.32354 0.32394 0.32592 0.32647 0.32710 0.33230 0.33301 0.33375 0.33808 0.34009 0.34939 0.35020 0.38505 0.39919 0.42322 0.43024 0.43192 0.45871 0.48021 0.49909 0.52714 0.53903 0.56806 0.68861 0.95129 1.08355 RFO step: Lambda=-6.91290177D-08. 1 2 0.00120844 0.00000059 0.00000040 0.00000002 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 A60 A61 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 4.65790 3.53727 3.51654 3.06889 3.05220 2.82121 2.59889 1.89686 2.44478 2.44340 2.78637 2.78267 1.94491 2.57546 2.56894 2.77978 2.91585 2.11375 2.09429 2.88896 2.08705 2.09354 2.90424 2.09113 2.10747 2.08835 2.08904 2.09023 2.09657 2.69450 2.64295 2.06374 2.68314 2.06512 2.66721 2.06642 1.63758 1.67882 1.87036 2.02519 1.88167 1.88164 2.07926 2.05335 1.87305 2.03727 1.97044 1.96950 2.05476 2.16772 2.05580 2.05967 1.92859 1.95923 1.88234 1.91287 1.91906 1.86017 1.94367 1.90759 1.91717 1.91998 1.90079 1.87330 1.89390 1.88906 1.98835 1.91711 1.90726 1.86748 1.84987 1.89654 1.89454 1.96620 1.96704 1.88732 1.95826 1.86322 1.86465 1.95730 1.93301 1.88270 2.08154 2.03857 2.16307 2.05906 2.08963 2.13449 2.06424 2.13116 2.08778 2.09153 2.09447 2.09719 2.12804 2.05342 2.10172 -1.76100 0.17327 2.54492 1.62387 -2.50849 -0.49770 -2.81109 1.54733 -0.71837 -3.12233 -1.00503 1.04363 0.00085 -3.14145 3.08590 -1.05611 0.98785 -0.87253 1.26865 -2.97058 -2.93948 -0.85980 1.21497 1.01853 3.09821 -1.11021 3.13996 -0.00087 0.00018 -3.14119 -0.00037 -3.14126 3.14109 0.00020 3.14068 -1.01758 1.03341 0.97266 3.09759 -1.13461 -1.06661 1.05832 3.10931 -3.11255 1.09882 -1.04270 1.05291 -1.01890 3.12276 -0.99570 -3.06751 1.07415 3.12037 1.02339 -1.08087 1.05840 -1.03858 3.14035 -0.98530 -3.08228 1.09664 -3.13999 0.00103 0.00086 -3.14130 -0.00014 3.14117 -3.14115 0.00016 -3.14138 -0.00049 0.00049 3.14137 3.14138 -0.00044 0.00050 -3.14133 -0.00001 -0.00006 -0.00001 0.00005 0.00005 0.00004 0.00002 0.00003 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00004 0.00000 0.00002 0.00001 0.00007 -0.00003 0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00004 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00006 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00007 0.00013 0.00002 0.00005 0.00011 0.00000 0.00008 0.00007 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00003 -0.00034 -0.00040 -0.00011 0.00002 0.00004 0.00020 0.00006 0.00009 0.00005 0.00004 0.00009 -0.00009 0.00000 -0.00005 -0.00006 -0.00035 0.00006 -0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00002 0.00004 0.00002 0.00001 -0.00002 0.00009 -0.00001 0.00003 -0.00009 0.00000 0.00014 0.00001 0.00006 0.00002 0.00013 -0.00002 0.00004 -0.00007 0.00003 -0.00012 0.00011 0.00002 -0.00014 -0.00027 -0.00017 0.00004 0.00004 -0.00006 0.00002 0.00004 0.00002 -0.00008 -0.00002 0.00008 -0.00006 0.00005 -0.00004 -0.00004 0.00003 0.00004 -0.00006 0.00008 0.00004 0.00007 -0.00005 -0.00006 0.00000 0.00000 0.00002 -0.00012 0.00015 -0.00007 0.00007 -0.00005 0.00009 0.00005 0.00011 -0.00023 0.00000 -0.00001 0.00010 -0.00005 -0.00005 0.00001 -0.00005 0.00003 0.00009 0.00000 -0.00009 0.00010 0.00008 -0.00018 0.00008 0.00002 -0.00010 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-0.00011 0.00010 0.00003 -0.00006 -0.00027 -0.00018 -0.00002 0.00004 -0.00004 0.00001 0.00003 0.00002 -0.00006 -0.00002 0.00007 -0.00005 0.00004 -0.00002 -0.00004 0.00002 0.00004 -0.00006 0.00006 0.00003 0.00008 -0.00008 -0.00004 0.00001 0.00000 0.00002 -0.00009 0.00015 -0.00008 0.00006 -0.00005 0.00007 -0.00001 0.00006 -0.00020 0.00003 0.00005 0.00009 -0.00004 -0.00004 0.00001 -0.00004 0.00003 0.00009 0.00000 -0.00009 0.00009 0.00008 -0.00017 0.00008 0.00001 -0.00010 0.00091 0.00096 0.00108 -0.00100 -0.00120 -0.00112 0.00051 0.00043 0.00035 -0.00001 -0.00014 -0.00017 -0.00004 -0.00034 0.00030 0.00036 0.00036 -0.00021 -0.00015 -0.00015 -0.00039 -0.00037 -0.00036 0.00020 0.00021 0.00022 -0.00027 0.00005 0.00024 -0.00034 -0.00006 -0.00008 0.00000 -0.00002 0.00009 0.00010 0.00016 0.00011 0.00012 0.00017 0.00004 0.00005 0.00011 -0.00007 0.00008 0.00017 -0.00002 0.00012 0.00021 -0.00009 0.00006 0.00015 -0.00001 0.00009 0.00014 -0.00010 0.00000 0.00005 -0.00008 0.00002 0.00006 0.00007 0.00015 -0.00025 -0.00017 0.00014 0.00012 0.00006 0.00004 0.00011 0.00013 0.00013 0.00015 -0.00031 0.00029 -0.00034 0.00026 4.65753 3.53693 3.51639 3.06892 3.05225 2.82139 2.59894 1.89694 2.44485 2.44346 2.78646 2.78260 1.94491 2.57542 2.56888 2.77946 2.91591 2.11373 2.09429 2.88893 2.08705 2.09351 2.90424 2.09117 2.10751 2.08836 2.08901 2.09031 2.09656 2.69453 2.64286 2.06374 2.68327 2.06513 2.66728 2.06645 1.63769 1.67879 1.87044 2.02508 1.88171 1.88153 2.07937 2.05338 1.87299 2.03699 1.97026 1.96949 2.05479 2.16768 2.05581 2.05970 1.92861 1.95917 1.88232 1.91294 1.91901 1.86021 1.94365 1.90755 1.91720 1.92002 1.90074 1.87336 1.89393 1.88914 1.98827 1.91707 1.90726 1.86748 1.84989 1.89644 1.89469 1.96611 1.96710 1.88727 1.95833 1.86321 1.86471 1.95711 1.93304 1.88275 2.08163 2.03853 2.16303 2.05908 2.08959 2.13452 2.06433 2.13116 2.08769 2.09162 2.09455 2.09702 2.12813 2.05343 2.10163 -1.76009 0.17423 2.54601 1.62287 -2.50970 -0.49883 -2.81058 1.54776 -0.71802 -3.12234 -1.00517 1.04346 0.00081 3.14139 3.08620 -1.05574 0.98821 -0.87274 1.26850 -2.97073 -2.93987 -0.86017 1.21460 1.01873 3.09842 -1.10999 3.13969 -0.00082 0.00042 -3.14153 -0.00043 -3.14134 3.14109 0.00018 3.14077 -1.01748 1.03357 0.97277 3.09771 -1.13443 -1.06657 1.05837 3.10942 -3.11261 1.09890 -1.04253 1.05289 -1.01878 3.12297 -0.99578 -3.06745 1.07430 3.12036 1.02348 -1.08074 1.05830 -1.03858 3.14039 -0.98539 -3.08227 1.09671 -3.13992 0.00118 0.00061 -3.14147 0.00000 3.14129 -3.14109 0.00020 -3.14128 -0.00037 0.00061 3.14152 3.14107 -0.00015 0.00016 -3.14106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000014 0.006900 0.001208 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.023202e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 3 3 4 7 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 21 2 16 4 5 6 15 17 36 11 11 12 14 26 17 21 20 13 22 23 15 24 25 16 27 28 29 30 31 32 18 19 33 20 34 21 35 2.4649 1.8718 1.8609 1.624 1.6152 1.4929 1.3753 1.0038 1.2937 1.293 1.4745 1.4725 1.0292 1.3629 1.3594 1.471 1.543 1.1185 1.1083 1.5288 1.1044 1.1079 1.5369 1.1066 1.1152 1.1051 1.1055 1.1061 1.1095 1.4259 1.3986 1.0921 1.4199 1.0928 1.4114 1.0935 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 2 1 1 1 4 4 5 15 2 12 12 14 17 7 7 8 9 9 9 13 13 22 12 12 12 15 15 24 9 9 9 16 16 27 3 3 3 13 13 29 1 1 1 14 14 31 3 3 10 17 17 19 18 18 20 11 11 19 10 10 20 1 2 2 2 2 2 2 3 4 9 9 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 4 5 6 5 6 6 17 36 14 26 26 21 8 20 20 13 22 23 22 23 23 15 24 25 24 25 25 16 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 10 18 18 19 33 33 20 34 34 19 21 21 20 35 35 93.8266 96.1893 107.1639 116.0347 107.8119 107.81 119.1331 117.6484 107.3179 116.7267 112.8981 112.8443 117.7289 124.2012 117.7886 118.0102 110.5001 112.2557 107.8502 109.5992 109.9539 106.5801 111.3642 109.297 109.8459 110.0067 108.9075 107.3321 108.5124 108.2354 113.9242 109.8426 109.2779 106.9986 105.9895 108.6635 108.549 112.6548 112.7031 108.1355 112.1998 106.7547 106.8367 112.1453 110.7533 107.8709 119.2636 116.8014 123.935 117.9757 119.7269 122.2973 118.2724 122.1064 119.6212 119.8359 120.0041 120.16 121.928 117.6522 120.4198 -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|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 2 2 2 1 5 6 17 17 17 15 15 14 14 14 26 26 26 12 12 12 26 26 26 21 21 17 17 7 7 8 8 9 9 9 22 22 22 23 23 23 12 12 12 24 24 24 25 25 25 9 9 9 27 27 27 28 28 28 3 3 10 10 17 17 33 33 18 18 34 34 11 11 19 1 1 1 1 1 1 2 2 2 3 3 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 2 2 2 16 16 16 4 4 4 15 15 15 17 17 12 12 12 12 12 12 14 14 14 14 14 14 17 17 21 21 20 20 20 20 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 4 5 6 14 31 32 36 36 36 13 29 30 10 18 13 22 23 13 22 23 16 27 28 16 27 28 3 18 20 35 19 21 19 21 15 24 25 15 24 25 15 24 25 3 29 30 3 29 30 3 29 30 1 31 32 1 31 32 1 31 32 19 33 19 33 20 34 20 34 11 21 11 21 10 35 10 -100.8976 9.9279 145.8132 93.041 -143.7261 -28.5162 -161.0637 88.6553 -41.1595 -178.8963 -57.5838 59.7957 0.0485 180.008 176.8092 -60.5106 56.5996 -49.9921 72.688 -170.2018 -168.42 -49.2629 69.6124 58.3573 177.5143 -63.6103 179.9064 -0.05 0.0103 -179.977 -0.0213 -179.981 179.9712 0.0116 179.9475 -58.3029 59.2099 55.7293 177.479 -65.0082 -61.1123 60.6374 178.1501 -178.3358 62.9579 -59.7421 60.3275 -58.3788 178.9212 -57.0492 -175.7555 61.5445 178.7838 58.6358 -61.9295 60.6419 -59.5061 179.9286 -56.4538 -176.6018 62.8329 -179.9082 0.0593 0.0492 -179.9833 -0.008 179.9758 -179.9747 0.0092 -179.9879 -0.0283 0.0278 179.9874 179.9879 -0.0252 0.0284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.25349999999986 AuxInfo=1/0/N:13,19,18,12,14,15,16,21,20,17,9,10,11,7,8,4,5,6,3,1,2/E:(14,15)(17,18)/CRV:2.3,3.3,8.3,9.3,10.3,12.2,14.1,15.1,17.1,18.1/rA:36SSOOO1O1O1O1NN2NCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;;;;s7s8;s9;s12;s9;s3s13;s1s14;s3s10;s17;s18;s11s19;s10s20;s12;s12;s13;s13;s9;s14;s14;s15;s15;s16;s16;s18;s19;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.058114 0.000000 8.828600 9.456396 0.000000 2.817264 1.679324 8.644228 0.000000 2.867144 1.421819 9.179843 2.490350 0.000000 2.873950 1.423259 10.798755 2.476668 2.514848 0.000000 14.933569 15.519757 6.209703 14.502688 15.273397 16.810793 0.000000 14.383806 14.991551 6.182187 13.832734 14.931575 16.194246 2.164586 0.000000 4.067689 4.850546 4.791003 4.415041 4.728380 6.200996 10.963744 10.615549 0.000000 10.354942 10.991920 2.350018 9.938762 10.913251 12.236791 4.711792 4.083231 6.533021 0.000000 14.076495 14.676905 5.536389 13.603364 14.514044 15.934248 1.220071 1.221139 10.180205 3.739235 0.000000 5.206690 5.906267 3.732149 5.100697 5.908065 7.190252 9.743989 9.246074 1.495263 5.182308 8.888548 0.000000 6.498343 7.177062 2.333678 6.466234 6.963550 8.522516 8.509670 8.261726 2.460042 4.194202 7.756238 1.536179 0.000000 2.740692 3.596611 6.132580 3.157559 3.817181 4.861135 12.216731 11.696515 1.497084 7.648648 11.363665 2.476952 3.813540 0.000000 7.704755 8.374905 1.483481 7.463616 8.271295 9.662585 7.234185 6.806550 3.811808 2.723365 6.387873 2.512960 1.522057 4.986202 0.000000 1.821234 3.026148 7.205927 3.361302 3.119546 4.279608 13.380507 12.991818 2.433352 8.918864 12.588724 3.780547 4.882816 1.526966 6.211851 0.000000 10.067053 10.688055 1.344180 9.782939 10.451494 12.005347 4.895971 4.860487 6.069669 1.375395 4.192415 4.899892 3.613755 7.354042 2.425893 8.489222 0.000000 11.158794 11.750206 2.350772 10.927865 11.390064 13.104331 4.123805 4.707991 7.104309 2.469130 3.752080 6.081564 4.664716 8.475066 3.717276 9.500260 1.420867 0.000000 12.423882 13.013248 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2.454731 8.594311 0.000000 11.383788 12.028930 2.385969 11.991818 11.001088 13.598269 4.178900 4.790336 7.261292 2.461749 3.769405 6.189246 4.789052 8.626115 3.752882 9.645116 1.425866 0.000000 12.651845 13.304691 3.655941 13.169460 12.301775 14.886130 2.781911 3.658716 8.544888 2.844685 2.501611 7.388450 6.065471 9.867487 4.875491 10.949454 2.420762 1.398588 0.000000 12.848557 13.543441 4.115020 13.223582 12.653590 15.147784 2.368966 2.371100 8.826685 2.422730 1.470997 7.528945 6.395917 10.037059 5.003480 11.249057 2.740007 2.419348 1.419858 0.000000 11.825497 12.557676 3.590432 12.124600 11.775115 14.170196 3.651008 2.785196 7.914924 1.359425 2.496483 6.534352 5.591970 9.020671 4.096726 10.317601 2.330145 2.791468 2.453945 1.411429 0.000000 5.606032 6.125909 4.105293 5.729250 5.538123 7.738720 9.884662 9.162600 2.162067 5.170554 8.892950 1.118546 2.188578 2.831334 2.752096 4.269279 5.128746 6.407000 7.521898 7.535721 6.459840 0.000000 5.384476 6.593374 4.151156 6.400629 6.231785 8.174172 9.940915 9.218041 2.098599 5.224519 8.949020 1.108253 2.185457 2.729070 2.796483 4.048962 5.180742 6.458406 7.575913 7.591186 6.514645 1.785173 0.000000 6.663271 7.663128 2.652276 7.925665 6.851575 9.203169 8.840241 8.699972 2.712677 4.639718 8.095455 2.174144 1.104422 4.093035 2.170759 4.903687 3.954586 4.868714 6.182576 6.640911 5.958069 3.099106 2.516638 0.000000 6.813568 7.231166 2.609076 7.378371 6.184519 8.782442 8.819799 8.697079 2.729741 4.633079 8.082531 2.183771 1.107853 4.140513 2.159190 5.048403 3.925929 4.827769 6.150764 6.624437 5.953188 2.555833 3.101395 1.782160 0.000000 4.444408 4.867168 4.953069 5.287336 3.930258 6.401050 11.230240 10.944603 1.029200 6.812762 10.430310 2.101016 2.656986 2.098645 4.100903 2.672635 6.281077 7.252443 8.578619 8.978485 8.166537 2.582610 2.981190 2.932365 2.471954 0.000000 3.030044 4.574183 6.403745 4.507876 4.667130 6.057832 12.360752 11.612372 2.100625 7.630282 11.369605 2.681862 4.103565 1.106576 5.110775 2.177378 7.539749 8.768183 9.947431 10.008055 8.921236 3.054830 2.431937 4.278145 4.651919 2.986159 0.000000 2.986557 3.446547 6.643856 3.190560 3.307307 5.043237 12.657154 11.945654 2.178066 7.941504 11.681592 2.921546 4.321902 1.115228 5.385710 2.176554 7.808836 9.012823 10.213551 10.309117 9.242286 2.804201 3.261751 4.799197 4.487465 2.545950 1.786004 0.000000 7.998577 9.018122 2.122732 8.774489 8.397756 10.624641 7.301417 6.652115 4.202240 2.654303 6.318501 2.846995 2.204512 5.255145 1.105106 6.507314 2.717864 4.059257 5.026114 4.963790 3.932887 3.153755 2.655885 2.539058 3.101988 4.689083 5.087290 5.674973 0.000000 8.085497 8.614230 2.121531 8.235877 7.829578 10.222731 7.324358 6.683471 4.185708 2.684167 6.345267 2.822421 2.205388 5.254505 1.105470 6.585230 2.731669 4.067565 5.041535 4.988521 3.963843 2.575485 3.181800 3.110872 2.544893 4.394405 5.365179 5.369875 1.789928 0.000000 2.433305 4.113056 7.268017 5.053274 4.003881 5.340909 13.503643 13.131178 2.715356 9.025850 12.676138 4.050580 4.943760 2.206126 6.335935 1.106102 8.575489 9.558409 10.875994 11.239661 10.369192 4.747333 4.158095 4.704565 5.189049 3.016836 2.544993 3.114911 6.501341 6.834444 0.000000 2.436745 2.853994 7.417139 3.962144 2.289584 4.208697 13.714114 13.372433 2.722292 9.234838 12.898249 4.164477 5.065564 2.191164 6.502986 1.109457 8.751429 9.718005 11.056004 11.449130 10.591552 4.546753 4.654759 5.121629 4.974404 2.512509 3.104082 2.543390 6.920609 6.784052 1.790957 0.000000 11.321739 11.922447 2.602520 12.045687 10.809706 13.454437 4.881590 5.784917 7.213967 3.430141 4.681555 6.319625 4.819158 8.641804 4.091364 9.520394 2.184040 1.092083 2.186523 3.430981 3.881832 6.642413 6.689889 4.759466 4.704077 7.092294 8.877223 9.085072 4.536645 4.536252 9.377665 9.506327 0.000000 13.566789 14.191293 4.564886 14.121861 13.130406 15.756548 2.451315 3.994345 9.446401 3.937005 2.711513 8.354098 6.972994 10.806021 5.873695 11.827091 3.433265 2.185166 1.092814 2.178090 3.440152 8.520430 8.574017 7.019027 6.982137 9.422512 10.921199 11.174324 6.057428 6.070338 11.717232 11.887765 2.562926 0.000000 12.161095 12.915591 4.462526 12.340496 12.231429 14.526260 4.003316 2.470103 8.404955 2.103236 2.720891 6.967775 6.220375 9.390717 4.692545 10.760071 3.314478 3.884943 3.447573 2.179641 1.093505 6.791679 6.845174 6.654155 6.659799 8.736538 9.205091 9.546741 4.387674 4.423237 10.859156 11.099499 4.975021 4.346177 0.000000 4.153084 2.362722 10.377845 1.003773 3.208728 2.847128 16.167108 15.349515 6.101774 11.546978 15.174133 6.890249 8.183766 4.983949 9.170356 4.923304 11.485915 12.657062 13.817117 13.863467 12.772120 6.457244 7.276904 8.749685 8.065696 6.051155 5.483597 4.075022 9.561116 8.891720 5.979280 4.757901 12.709719 14.759625 12.972736 0.000000 0.9849879 0.0437413 0.0435495 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= 230 230 230 230 230 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 13530 NPrTT= 67645 LenC2= 9172 LenP2D= 28110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.26D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 229 229 229 230 230 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1799.23638531500 -1798.85318196547 0.383203349533 -1799.71259482825 -0.859412862783 -1799.97616892360 -0.263574095349 -1799.98504317315 -0.008874249549 -1800.01407925051 -0.029036077365 -1800.01676167558 -0.002682425064 -1800.01844186604 -0.001680190458 -1800.01887227247 -0.000430406434 -1800.01889885979 -0.000026587323 -1800.01890082968 -0.000001969886 -1800.01888374513 0.000017084554 -1800.01888454340 -0.000000798272 -1800.01888410057 0.000000442825 -1800.01888467682 -0.000000576243 -1800.01888470112 -0.000000024304 -1800.01888470238 -0.000000001266 -1800.01888470280 -0.000000000421 -1800.01888470294 -0.000000000136 -1800.01888470296 -0.000000000023 -1800.01888470 20 1.795993012272e+03 -7.882545488640e+03 2.465717439167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218302 IEndB= 218302 NGot= 402653184 MDV= 402517315 LenX= 402517315 LenY= 402451338 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.06401810e-01 1.62847825e-01 -4.50798465e-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 36 16 16 8 8 8 8 8 8 7 7 7 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 0.000673427 -0.009442218 -0.092140723 0.091255350 -0.058157492 -0.047574180 -0.008519536 0.005246372 -0.000981536 0.054056312 -0.027887683 0.020437129 0.035329391 0.194238495 0.094492374 -0.197806235 -0.094388588 0.007681449 0.066947248 0.072522278 0.012270739 0.018147290 -0.096448723 -0.003898479 -0.001242679 -0.018802246 -0.000641305 -0.009503791 0.009308692 -0.000597057 -0.066826193 0.018171977 -0.006611927 -0.003609403 0.009734831 -0.008760622 -0.004652743 -0.001927048 -0.004468689 0.013335581 0.003208800 0.002170512 0.000506362 0.011086924 0.001562159 0.016637963 0.013686705 0.000485891 0.017560729 -0.010559417 0.001473779 -0.008286130 0.000635971 -0.000963011 0.018127538 0.002768950 0.002298786 -0.016700376 0.000363218 -0.001970125 0.008244149 -0.005693046 0.000600017 -0.000703793 -0.001057234 0.002878009 -0.000905623 0.003006732 0.002519791 -0.000495230 -0.005777795 0.001729984 0.000375373 -0.004060766 0.001663747 0.000197109 0.003970300 0.002658773 -0.000066473 0.005944817 0.001582181 -0.000377167 0.001902397 -0.003147832 -0.002226691 -0.002718741 0.000688990 -0.001847136 -0.002848021 -0.001061168 -0.002578658 -0.004657807 0.003761174 -0.002372518 -0.004590001 0.000290630 -0.001029271 0.001894929 0.000006959 -0.001474427 -0.002389856 -0.000332140 -0.000355734 0.006852592 0.000384777 -0.009814015 -0.013138296 0.011510943 0.197806235 0.037345508 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1800.14104150770 -1800.14109567719 -0.000054169496 -1800.14104561481 0.000050062387 -1800.14109420726 -0.000048592449 -1800.14107907125 0.000015136005 -1800.14109831388 -0.000019242632 -1800.14129584684 -0.000197532954 -1800.14129585665 -0.000000009815 -1800.14129353483 0.000002321827 -1800.14129449456 -0.000000959731 -1800.14129659296 -0.000002098400 -1800.14129673698 -0.000000144025 -1800.14129674439 -0.000000007407 -1800.14129674447 -0.000000000076 -1800.14129674495 -0.000000000480 -1800.14129674495 -0.000000000003 -1800.14129674496 -0.000000000015 -1800.14129674 17 1.793575026607e+03 -7.737901746164e+03 2.395578182373e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218302 IEndB= 218302 NGot= 402653184 MDV= 402517315 LenX= 402517315 LenY= 402451338 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V -88.324086 -88.133624 -18.831689 -18.821419 -18.812456 -18.811828 -18.807119 -18.806810 -14.219870 -14.039305 -14.018350 -10.034195 -9.988558 -9.982982 -9.977526 -9.964203 -9.955406 -9.953887 -9.952536 -9.950130 -9.924079 -7.914676 -7.732202 -5.934760 -5.933780 -5.930787 -5.757120 -5.751517 -5.740163 -1.116094 -1.018160 -1.017283 -0.960697 -0.935659 -0.921810 -0.904889 -0.857191 -0.794037 -0.762476 -0.752380 -0.729560 -0.679123 -0.660681 -0.643424 -0.621704 -0.600416 -0.571939 -0.567338 -0.556208 -0.519138 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29.116968 22.046851 22.045389 22.048713 15.956419 15.954054 15.954604 15.958855 15.954847 15.956145 15.954266 15.959247 15.958726 15.956452 18.407348 18.395845 17.469633 17.475670 17.478696 17.455245 17.461974 17.477744 2.490587 2.616961 2.487282 2.813646 2.782173 2.890098 1.946737 1.753510 1.887207 1.617057 1.786044 1.735477 2.037735 2.321993 2.215351 2.027200 1.876601 1.501513 1.823637 1.605124 1.631821 1.813980 2.069135 2.271910 1.642746 1.190612 1.428723 1.384089 2.215991 2.081621 1.362320 2.160478 1.413379 1.258490 1.532851 1.517237 1.292377 2.097825 1.554519 1.418674 1.455920 1.316770 1.718133 1.426630 2.072074 1.260141 2.215055 1.346145 2.328280 2.277600 2.277547 2.456111 2.262936 2.477219 2.076782 1.869001 2.531943 1.934687 1.702358 2.901862 2.505761 3.271037 1.606472 2.045931 3.218878 2.355785 2.717469 2.207275 1.569770 1.751356 2.228567 2.063112 1.192914 1.076022 1.530853 1.792441 1.424521 1.699636 1.321196 1.495533 1.587060 1.474253 1.548450 1.323161 2.209918 1.588157 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5.390431 13.811423 13.848184 13.885703 13.838170 13.872408 13.851860 29.589989 29.678394 57.407755 57.408712 57.406240 57.408040 57.400029 57.398149 57.394618 57.384961 57.379820 57.387727 80.066555 80.072968 80.070382 105.861797 105.858423 105.854849 105.851960 105.842502 105.839081 495.032107 495.140381 1.793575026607D+03 PT16573.599S 2017-11-28T21:18:25.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S O O O O O O N N N 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 0.198613 0.969184 -0.223082 -0.628663 -0.482052 -0.510203 -0.191377 -0.191935 -0.280023 -0.045380 0.050042 -0.380741 -0.408295 -0.311517 -0.291721 -0.738267 0.162288 -0.296462 -0.226639 0.289850 -0.402159 0.194685 0.213180 0.239772 0.212125 0.248176 0.220784 0.275689 0.237990 0.232148 0.304830 0.298442 0.270071 0.291398 0.288127 0.411121 0.00000 -18.81183 -18.80712 -18.80681 -14.21987 -14.03931 -14.01835 -10.03419 -9.98856 -9.98298 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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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.32409 -88.13362 -18.83169 -18.82142 -18.81246 -18.81183 -18.80712 -18.80681 -14.21987 -14.03931 -14.01835 -10.03419 -9.98856 -9.98298 -9.97753 -9.96420 -9.95541 -9.95389 -9.95254 -9.95013 -9.92408 -7.91468 -7.73220 -5.93476 -5.93378 -5.93079 -5.75712 -5.75152 -5.74016 -1.11609 -1.01816 -1.01728 -0.96070 -0.93566 -0.92181 -0.90489 -0.85719 -0.79404 -0.76248 -0.75238 -0.72956 -0.67912 -0.66068 -0.64342 -0.62170 -0.60042 -0.57194 -0.56734 -0.55621 -0.51914 -0.50079 -0.49173 -0.49073 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0.94880 0.89961 0.98487 1.17486 1.26815 0.16664 0.36078 0.44665 1.13269 0.85915 0.96914 0.96243 1.21466 0.98232 1.12948 0.50802 0.39588 0.40348 1.13290 0.85887 0.98548 1.01398 1.09840 1.05203 1.09550 0.42171 0.39955 0.43967 1.13292 0.85882 0.98917 1.01369 0.83092 1.22038 1.19058 0.28052 0.48809 0.48168 1.13277 0.85882 0.99125 0.93371 1.12725 1.11607 1.04056 0.32315 0.31720 0.37101 1.13277 0.85882 0.99141 0.93481 1.35457 0.88177 1.04727 0.44542 0.19022 0.37303 1.15931 0.83108 0.83110 0.74740 0.90939 1.00187 1.13977 0.08500 0.22914 0.34648 1.15970 0.83037 0.88312 0.74336 1.04816 1.02582 0.87202 0.10208 0.06425 0.31155 1.15966 0.83047 0.89386 0.64828 0.99604 0.94904 0.96605 0.16481 0.04935 0.30984 1.17433 0.81430 0.73068 0.62436 0.80270 0.88083 0.94543 0.03472 0.11923 0.22637 1.17425 0.81419 0.72397 0.62635 0.84879 0.88633 0.94164 0.06846 0.13406 0.19573 1.17434 0.81428 0.73409 0.59856 0.80720 0.87655 0.94531 -0.00106 0.11022 0.20842 1.17443 0.81414 0.74882 0.62682 0.78197 0.81711 0.97713 0.03689 0.08106 0.21101 1.17435 0.81412 0.71733 0.83015 0.79697 0.89237 0.95049 0.10720 0.18237 0.29959 1.17445 0.81411 0.78922 0.26319 0.82100 0.90850 0.78870 -0.00295 0.09538 0.18678 1.17433 0.81414 0.75247 0.53333 0.90413 0.94344 0.78408 -0.01179 0.16601 0.22967 1.17442 0.81410 0.76279 0.52432 0.95305 0.92660 0.72372 0.08138 0.06160 0.20599 1.17433 0.81408 0.76452 0.35310 0.79569 0.93456 0.86523 -0.07993 -0.19186 0.23094 1.17442 0.81408 0.76932 0.53508 0.86365 0.98695 0.73243 0.18077 0.15277 0.18854 0.51140 0.29237 0.51433 0.26752 0.51000 0.25068 0.51084 0.27981 0.50189 0.22860 0.51330 0.26435 0.50882 0.25996 0.51179 0.25703 0.51198 0.25935 0.50172 0.19530 0.49694 0.19619 0.50827 0.22295 0.50532 0.19776 0.50746 0.19796 0.47271 0.14549 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 36 S S O O O O O O N N N 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 0.111700 0.968497 -0.242034 -0.557257 -0.498077 -0.486773 -0.211797 -0.210083 -0.280545 -0.040403 0.032609 -0.352943 -0.413774 -0.267912 -0.269383 -0.764933 0.161632 -0.289817 -0.227961 0.339349 -0.398001 0.196227 0.218156 0.239317 0.209358 0.269509 0.222352 0.231216 0.231172 0.228669 0.302985 0.306865 0.268785 0.296916 0.294579 0.381800 0.00000 -5.02285846e-01 3.52428085e-01 -2.37310710e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2767 0.8958 -0.6032 1.6722 -234.0332 -138.2455 -134.3436 21.9280 -5.2444 -3.3160 -65.1591 30.6286 34.5305 21.9280 -5.2444 -3.3160 307.6221 30.3172 -29.5875 124.4661 19.5560 -40.1460 95.4447 -14.1831 -6.0465 52.0041 -37351.0543 -784.0061 -695.1956 1321.3307 -960.9536 -24.9950 13.3733 -389.5202 -19.2884 -4776.9234 -4489.1241 -239.7266 -299.4271 -154.4279 73.8157 0 -1800.1412967 9.466E-9 2.555E-5 -48.444201,22.7716231,25.672578,16.302942,-3.8991037,-2.4653757 C01 [X(C10H15N3O6S2)] -0.5022858 0.3524281 -0.2373107 @ 0.000052784 0.000030657 0.000039864 0.000031129 -0.000052019 -0.000032550 0.000020488 0.000035091 -0.000013173 0.000009743 0.000003617 -0.000035121 0.000017430 0.000044522 0.000026321 -0.000047685 -0.000001810 0.000022276 0.000017228 0.000015531 -0.000004120 0.000006264 -0.000005194 -0.000005058 -0.000038717 0.000014403 0.000002284 0.000028402 0.000014356 0.000009560 -0.000074183 0.000011331 -0.000003506 0.000014282 -0.000026771 0.000011403 0.000010220 0.000010618 -0.000008694 0.000029370 0.000005737 -0.000003016 -0.000036239 -0.000015830 0.000029596 -0.000070882 -0.000038656 -0.000011307 -0.000013170 -0.000030863 0.000018246 0.000041549 0.000004390 -0.000007211 -0.000061864 0.000038303 -0.000004686 0.000113648 -0.000047197 0.000016505 -0.000046908 0.000013491 -0.000048188 -0.000009504 0.000002851 -0.000003060 -0.000001728 0.000003582 -0.000000995 -0.000004290 0.000000998 -0.000001586 0.000004625 -0.000006607 -0.000002460 0.000008890 0.000000940 0.000002460 -0.000004517 -0.000007640 -0.000007887 0.000001025 0.000002475 0.000006544 0.000000697 0.000001661 -0.000004572 -0.000002138 -0.000007271 -0.000011456 0.000011879 0.000000830 -0.000012886 0.000005335 -0.000003145 0.000005757 -0.000004337 0.000000676 -0.000003135 0.000004721 0.000000167 -0.000003059 0.000004605 -0.000004421 0.000011139 -0.000018150 -0.000008802 0.000025774 322.25349999999986 AuxInfo=1/0/N:13,19,18,12,14,15,16,21,20,17,9,10,11,7,8,3,1;4,5,6,2/E:(14,15);(2,3)/CRV:2.3,3.3,8.3,9.3,10.3,12.2,14.1,15.1,17.1;2.1,3.1,4.3/rA:36S1S3OOO1O1O1O1NN2NCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;;;s7s8;s9;s12;s9;s3s13;s1s14;s3s10;s17;s18;s11s19;s10s20;s12;s12;s13;s13;s9;s14;s14;s15;s15;s16;s16;s18;s19;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000218741 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H15N3O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.25349999999986 0 1 AuxInfo=1/0/N:13,19,18,12,14,15,16,21,20,17,9,10,11,7,8,3,1;4,5,6,2/E:(14,15);(2,3)/CRV:2.3,3.3,8.3,9.3,10.3,12.2,14.1,15.1,17.1;2.1,3.1,4.3/rA:36S1S3OOO1O1O1O1NN2NCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;;;s7s8;s9;s12;s9;s3s13;s1s14;s3s10;s17;s18;s11s19;s10s20;s12;s12;s13;s13;s9;s14;s14;s15;s15;s16;s16;s18;s19;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10184.inp" -scrdir="/scratch/" chk=000218741-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 000218741 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 32 32 16 16 16 16 16 16 14 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 2 2 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 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 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| 0.000163 0.000048 0.170511 0.028774 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.127455e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1748.6072922718 256 588 256 88 88 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 36 36 36 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 0 322.25349999999986 AuxInfo=1/0/N:13,19,18,12,14,15,16,21,20,17,9,10,11,7,8,3,1;4,5,6,2/E:(14,15);(2,3)/CRV:2.3,3.3,8.3,9.3,10.3,12.2,14.1,15.1,17.1;2.1,3.1,4.3/rA:36S1S3OOO1O1O1O1NN2NCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;;;s7s8;s9;s12;s9;s3s13;s1s14;s3s10;s17;s18;s11s19;s10s20;s12;s12;s13;s13;s9;s14;s14;s15;s15;s16;s16;s18;s19;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.464856 0.000000 9.011021 9.701712 0.000000 3.244597 1.860873 9.671199 0.000000 3.327972 1.623983 8.756494 2.819398 0.000000 3.489843 1.615157 11.283815 2.812503 2.792849 0.000000 15.184565 15.850500 6.310618 15.551159 14.899693 17.447112 0.000000 14.554937 15.276204 6.280365 14.742203 14.501894 16.886538 2.286060 0.000000 4.140677 5.000314 4.892044 5.245834 4.372361 6.569557 11.131314 10.692949 0.000000 10.502423 11.241335 2.362467 10.875036 10.454766 12.853808 4.790399 4.144611 6.560600 0.000000 14.248669 14.943718 5.585741 14.553606 14.071134 16.550311 1.293722 1.292991 10.261058 3.755940 0.000000 5.333681 6.180275 3.808937 6.073988 5.581134 7.785930 9.869710 9.296013 1.474481 5.194354 8.934413 0.000000 6.601701 7.357787 2.413158 7.414480 6.518132 8.941942 8.672219 8.375076 2.479613 4.234969 7.848352 1.543000 0.000000 2.835424 3.910668 6.241453 4.048039 3.717210 5.469586 12.377081 11.763963 1.472523 7.691221 11.438416 2.509055 3.844639 0.000000 7.857219 8.616562 1.492919 8.436792 7.830843 10.223524 7.334827 6.881613 3.835630 2.737522 6.427566 2.537056 1.528770 5.042835 0.000000 1.871844 3.192984 7.296743 4.000452 3.099287 4.578213 13.551799 13.085956 2.442815 8.969360 12.680165 3.808135 4.894974 1.536858 6.258550 0.000000 10.261475 10.956038 1.375272 10.803465 10.034173 12.550328 4.967079 4.931779 6.174100 1.362877 4.210558 4.973622 3.706447 7.463496 2.454731 8.594310 0.000000 11.383788 12.028930 2.385970 11.991818 11.001088 13.598270 4.178900 4.790336 7.261292 2.461749 3.769405 6.189247 4.789052 8.626115 3.752882 9.645116 1.425866 0.000000 12.651845 13.304691 3.655941 13.169459 12.301775 14.886131 2.781911 3.658716 8.544888 2.844685 2.501612 7.388450 6.065471 9.867487 4.875491 10.949453 2.420761 1.398588 0.000000 12.848556 13.543441 4.115020 13.223581 12.653591 15.147784 2.368966 2.371099 8.826685 2.422730 1.470997 7.528945 6.395917 10.037060 5.003480 11.249057 2.740006 2.419348 1.419858 0.000000 11.825497 12.557676 3.590432 12.124600 11.775116 14.170196 3.651008 2.785195 7.914925 1.359425 2.496483 6.534353 5.591970 9.020672 4.096727 10.317601 2.330145 2.791468 2.453944 1.411429 0.000000 5.606031 6.125908 4.105293 5.729249 5.538123 7.738720 9.884663 9.162600 2.162067 5.170554 8.892950 1.118546 2.188578 2.831335 2.752096 4.269279 5.128746 6.407000 7.521898 7.535721 6.459841 0.000000 5.384476 6.593374 4.151156 6.400629 6.231785 8.174172 9.940915 9.218040 2.098599 5.224519 8.949020 1.108253 2.185457 2.729071 2.796483 4.048961 5.180742 6.458406 7.575913 7.591186 6.514645 1.785173 0.000000 6.663271 7.663127 2.652275 7.925665 6.851574 9.203169 8.840242 8.699972 2.712677 4.639718 8.095456 2.174144 1.104421 4.093035 2.170759 4.903686 3.954586 4.868714 6.182576 6.640911 5.958069 3.099106 2.516638 0.000000 6.813567 7.231166 2.609075 7.378371 6.184520 8.782443 8.819799 8.697079 2.729741 4.633079 8.082531 2.183771 1.107853 4.140513 2.159190 5.048402 3.925929 4.827769 6.150763 6.624436 5.953189 2.555833 3.101395 1.782159 0.000000 4.444408 4.867167 4.953069 5.287335 3.930257 6.401049 11.230240 10.944603 1.029200 6.812762 10.430310 2.101016 2.656986 2.098645 4.100903 2.672634 6.281077 7.252443 8.578619 8.978485 8.166538 2.582610 2.981190 2.932365 2.471954 0.000000 3.030044 4.574183 6.403745 4.507876 4.667130 6.057832 12.360752 11.612371 2.100624 7.630282 11.369604 2.681861 4.103565 1.106576 5.110774 2.177378 7.539748 8.768183 9.947430 10.008055 8.921236 3.054830 2.431937 4.278145 4.651919 2.986159 0.000000 2.986557 3.446546 6.643856 3.190560 3.307307 5.043237 12.657154 11.945654 2.178066 7.941504 11.681592 2.921546 4.321902 1.115228 5.385710 2.176554 7.808836 9.012823 10.213551 10.309117 9.242286 2.804201 3.261751 4.799196 4.487465 2.545949 1.786004 0.000000 7.998577 9.018122 2.122732 8.774489 8.397756 10.624642 7.301417 6.652115 4.202241 2.654303 6.318501 2.846996 2.204513 5.255146 1.105106 6.507314 2.717864 4.059257 5.026113 4.963790 3.932887 3.153756 2.655885 2.539058 3.101988 4.689084 5.087290 5.674973 0.000000 8.085497 8.614230 2.121531 8.235877 7.829578 10.222731 7.324358 6.683471 4.185708 2.684167 6.345267 2.822421 2.205388 5.254505 1.105469 6.585230 2.731669 4.067565 5.041534 4.988521 3.963843 2.575485 3.181800 3.110872 2.544893 4.394405 5.365179 5.369874 1.789928 0.000000 2.433305 4.113056 7.268017 5.053274 4.003881 5.340910 13.503643 13.131178 2.715356 9.025850 12.676139 4.050580 4.943760 2.206125 6.335935 1.106102 8.575489 9.558409 10.875994 11.239661 10.369193 4.747333 4.158095 4.704565 5.189049 3.016836 2.544993 3.114912 6.501342 6.834444 0.000000 2.436744 2.853993 7.417138 3.962143 2.289584 4.208697 13.714114 13.372433 2.722292 9.234838 12.898249 4.164477 5.065564 2.191164 6.502986 1.109456 8.751429 9.718005 11.056004 11.449130 10.591552 4.546753 4.654759 5.121629 4.974404 2.512509 3.104082 2.543390 6.920609 6.784052 1.790957 0.000000 11.321738 11.922447 2.602520 12.045686 10.809706 13.454437 4.881590 5.784917 7.213967 3.430141 4.681555 6.319625 4.819158 8.641805 4.091365 9.520394 2.184040 1.092082 2.186523 3.430981 3.881832 6.642413 6.689889 4.759466 4.704077 7.092294 8.877223 9.085072 4.536645 4.536252 9.377666 9.506327 0.000000 13.566788 14.191293 4.564887 14.121861 13.130407 15.756548 2.451315 3.994344 9.446401 3.937005 2.711513 8.354098 6.972995 10.806021 5.873696 11.827090 3.433265 2.185166 1.092814 2.178090 3.440152 8.520430 8.574017 7.019028 6.982137 9.422512 10.921198 11.174324 6.057427 6.070338 11.717232 11.887765 2.562926 0.000000 12.161095 12.915591 4.462526 12.340496 12.231429 14.526261 4.003315 2.470102 8.404955 2.103236 2.720890 6.967775 6.220375 9.390717 4.692545 10.760071 3.314477 3.884943 3.447572 2.179641 1.093504 6.791680 6.845174 6.654155 6.659799 8.736538 9.205091 9.546742 4.387674 4.423237 10.859156 11.099499 4.975021 4.346176 0.000000 4.153083 2.362721 10.377845 1.003773 3.208728 2.847127 16.167108 15.349515 6.101774 11.546978 15.174133 6.890248 8.183766 4.983949 9.170356 4.923304 11.485915 12.657063 13.817117 13.863467 12.772121 6.457244 7.276904 8.749685 8.065696 6.051155 5.483597 4.075022 9.561116 8.891720 5.979279 4.757900 12.709719 14.759625 12.972737 0.000000 C10H15N3O6S2 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 0 322.25349999999986 AuxInfo=1/0/N:13,19,18,12,14,15,16,21,20,17,9,10,11,7,8,3,1;4,5,6,2/E:(14,15);(2,3)/CRV:2.3,3.3,8.3,9.3,10.3,12.2,14.1,15.1,17.1;2.1,3.1,4.3/rA:36S1S3OOO1O1O1O1NN2NCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;;;s7s8;s9;s12;s9;s3s13;s1s14;s3s10;s17;s18;s11s19;s10s20;s12;s12;s13;s13;s9;s14;s14;s15;s15;s16;s16;s18;s19;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9849880 0.0437413 0.0435495 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= 13530 NPrTT= 67645 LenC2= 9172 LenP2D= 28110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.26D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 229 229 230 230 230 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1799.27544187613 -1799.44945837313 -0.174016497005 -1785.48857278667 13.960885586458 -1799.03133217748 -13.542759390804 -1795.94818586522 3.083146312260 -1799.98817330910 -4.039987443884 -1799.11678856728 0.871384741824 -1798.97692485439 0.139863712892 -1799.97300872231 -0.996083867927 -1800.07293481855 -0.099926096238 -1800.13531384778 -0.062379029228 -1800.13886716872 -0.003553320941 -1800.14034567659 -0.001478507865 -1800.14081249668 -0.000466820093 -1800.14097797656 -0.000165479886 -1800.14098695540 -0.000008978835 -1800.14099012984 -0.000003174439 -1800.14122237321 -0.000232243369 -1800.14122171564 0.000000657567 -1800.14122102748 0.000000688161 -1800.14122078307 0.000000244409 -1800.14122279274 -0.000002009665 -1800.14122334799 -0.000000555258 -1800.14122335531 -0.000000007316 -1800.14122335654 -0.000000001231 -1800.14122335671 -0.000000000167 -1800.14122335672 -0.000000000012 -1800.14122335673 -0.000000000010 -1800.14122335675 -0.000000000020 -1800.14122335671 0.000000000036 -1800.14122336 30 1.793575311299e+03 -7.737902288230e+03 2.395578461303e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218722 IEndB= 218722 NGot= 402653184 MDV= 402516895 LenX= 402516895 LenY= 402450918 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 570000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 2.39D+04 1.52D+02. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 6.53D+03 1.54D+01. 108 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 2.89D+01 7.89D-01. 108 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 2.42D-02 2.27D-02. 89 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 4.00D-06 2.15D-04. 19 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 3.13D-10 1.83D-06. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 3.89D-14 2.99D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 543 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 473.957 -12.257 173.227 19.896 9.068 154.116 1665.275 -161.361 439.930 115.925 42.095 450.479 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2716.900S 2017-11-28T21:29:54.000+01:00 -88.32407 -88.13362 -18.83168 -18.82142 -18.81244 -18.81183 -18.80712 -18.80681 -14.21987 -14.03930 -14.01836 -10.03419 -9.98856 -9.98298 -9.97753 -9.96420 -9.95540 -9.95388 -9.95254 -9.95013 -9.92408 -7.91466 -7.73220 -5.93475 -5.93377 -5.93077 -5.75711 -5.75151 -5.74016 -1.11610 -1.01816 -1.01728 -0.96070 -0.93566 -0.92181 -0.90488 -0.85719 -0.79404 -0.76248 -0.75238 -0.72956 -0.67912 -0.66068 -0.64342 -0.62170 -0.60042 -0.57194 -0.56734 -0.55621 -0.51913 -0.50079 -0.49173 -0.49073 -0.47788 -0.47411 -0.46577 -0.45435 -0.44571 -0.43875 -0.43742 -0.43485 -0.42297 -0.42015 -0.41284 -0.39392 -0.39209 -0.38065 -0.37239 -0.36373 -0.35020 -0.34523 -0.33358 -0.33149 -0.32318 -0.31477 -0.30296 -0.29923 -0.29573 -0.28407 -0.27918 -0.27414 -0.26897 -0.26883 -0.24922 -0.24608 -0.24560 -0.23791 -0.20330 -0.19201 -0.14586 -0.11483 -0.09581 -0.05903 -0.05536 -0.02956 0.00971 0.02384 0.03491 0.04686 0.04994 0.05728 0.06314 0.07505 0.09330 0.09584 0.10586 0.11741 0.11897 0.12380 0.13039 0.13523 0.13867 0.14191 0.15011 0.15328 0.16589 0.16868 0.17697 0.18514 0.18806 0.19681 0.20992 0.21277 0.21409 0.22142 0.23050 0.24294 0.25544 0.26277 0.26977 0.27526 0.28140 0.29155 0.29408 0.29490 0.30422 0.30972 0.31829 0.32102 0.33739 0.34259 0.34841 0.35866 0.37109 0.37643 0.37821 0.38173 0.39058 0.40465 0.41318 0.43251 0.43394 0.44421 0.44838 0.45769 0.46229 0.47389 0.49417 0.51324 0.51766 0.52356 0.52637 0.53438 0.53836 0.55305 0.56378 0.58090 0.58505 0.59334 0.60369 0.60581 0.61909 0.63211 0.65111 0.66040 0.66793 0.68311 0.69229 0.71011 0.72539 0.73001 0.73460 0.74374 0.75147 0.76989 0.78094 0.79489 0.80034 0.80582 0.81339 0.82161 0.84795 0.85362 0.88089 0.89224 0.89928 0.90758 0.93032 0.95195 0.95655 0.96750 0.98549 1.00066 1.00805 1.02877 1.05259 1.06857 1.08616 1.10432 1.12418 1.13023 1.14605 1.16787 1.17435 1.19682 1.25598 1.28164 1.32694 1.34400 1.35284 1.37560 1.43844 1.50195 1.52429 1.53374 1.72366 1.76445 4.96654 5.00991 5.01944 5.09266 5.11603 5.15612 7.08669 7.32459 22.25178 22.43935 22.46377 22.50538 22.53274 22.56005 22.59164 22.59733 22.63268 22.68803 31.33888 31.47262 31.49660 41.32361 41.35425 41.41189 41.43997 41.52187 41.54322 191.27782 191.55183 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 36 S S O O O O O O N N N 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 0.111594 0.968802 -0.242054 -0.557337 -0.498194 -0.486793 -0.211792 -0.210085 -0.280546 -0.040471 0.032617 -0.352900 -0.413792 -0.267952 -0.269427 -0.764877 0.161804 -0.289779 -0.228002 0.339297 -0.397927 0.196223 0.218152 0.239326 0.209364 0.269512 0.222368 0.231194 0.231169 0.228674 0.302982 0.306837 0.268761 0.296917 0.294526 0.381808 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 20 21 S S O O O O O O N N N C C C C C C C C C C 0.111594 0.968802 -0.242054 -0.175529 -0.498194 -0.486793 -0.211792 -0.210085 -0.011034 -0.040471 0.032617 0.061475 0.034898 0.185610 0.190417 -0.155058 0.161804 -0.021019 0.068915 0.339297 -0.103401 0.00000 -5.04598585e-01 -4.14834097e-01 7.69449132e-02 4.73956900e+02 -1.22573721e+01 1.73227095e+02 1.98960985e+01 9.06804735e+00 1.54115988e+02 -2.8872 0.0011 0.0013 0.0016 2.3397 5.5303 8.8461 15.7376 18.4915 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.5260 15.1878 18.3781 25.7689 31.1559 51.6227 65.4900 75.1564 87.6035 99.9925 118.2675 123.3589 132.0162 142.2825 158.1824 162.4078 181.4475 190.2063 215.5708 242.4719 249.0204 279.7743 283.9622 304.2044 306.5354 353.6391 403.1641 412.6057 420.5382 451.0892 494.5419 502.2661 523.9871 528.5514 619.4873 632.0813 654.9203 676.7766 699.2223 739.2300 759.0420 767.8569 770.1200 824.6479 829.6650 846.0144 866.6619 938.9672 941.0470 954.5796 978.5444 985.0928 993.9174 1026.8265 1044.8194 1056.3410 1078.9653 1096.4652 1103.2863 1109.6863 1127.9903 1151.5835 1161.7651 1198.5994 1219.6609 1247.2160 1260.0264 1267.4298 1279.7643 1280.7376 1286.8225 1292.7620 1335.5735 1342.4638 1356.9207 1370.4473 1387.8173 1396.1459 1419.6742 1448.6621 1458.1844 1470.5131 1478.6151 1486.2854 1494.5815 1554.3797 1586.8340 2872.5024 2915.4136 2968.4989 2992.5761 3002.6874 3009.9636 3026.4852 3056.4411 3059.4349 3086.2790 3172.7217 3177.9218 3195.6363 3444.8238 3453.9283 8.6857 6.3384 7.3924 8.7101 8.6003 5.7241 6.1121 2.8084 4.2364 2.8535 3.0678 6.4243 2.8414 2.1784 7.3484 3.6574 2.6325 3.5020 4.7322 4.4334 5.0927 7.7309 7.0338 6.9312 7.3295 6.0035 13.0464 6.7024 3.7312 3.9440 6.5343 3.1589 17.0713 4.9876 5.7192 1.4783 6.5746 6.7926 5.6778 1.1706 5.4940 6.6625 1.1526 7.3329 15.4484 1.4833 1.2098 9.1804 7.6682 1.4494 3.5803 1.6986 1.3235 3.1809 2.8554 1.2329 2.8134 2.5512 2.4727 1.3755 1.5901 2.8309 1.4351 1.3568 8.6375 1.2128 1.7949 1.2300 1.1316 1.9611 1.2963 1.1390 1.9288 2.0764 4.4395 2.0826 1.7253 2.6874 1.0963 2.5045 1.2254 1.0934 1.1016 1.0911 1.0827 8.0008 6.4595 1.0707 1.0695 1.0623 1.0725 1.0756 1.0593 1.0903 1.0993 1.1018 1.1066 1.0929 1.0896 1.0987 1.0748 1.0660 0.0002 0.0009 0.0015 0.0034 0.0049 0.0090 0.0154 0.0093 0.0192 0.0168 0.0253 0.0576 0.0292 0.0260 0.1083 0.0568 0.0511 0.0746 0.1296 0.1536 0.1861 0.3565 0.3342 0.3779 0.4058 0.4424 1.2494 0.6723 0.3888 0.4728 0.9416 0.4695 2.7616 0.8210 1.2931 0.3480 1.6615 1.8331 1.6356 0.3769 1.8650 2.3145 0.4027 2.9381 6.2652 0.6255 0.5354 4.7689 4.0010 0.7782 2.0199 0.9711 0.7703 1.9760 1.8366 0.8106 1.9297 1.8071 1.7733 0.9980 1.1920 2.2119 1.1412 1.1484 7.5704 1.1115 1.6790 1.1641 1.0919 1.8953 1.2647 1.1215 2.0270 2.2048 4.8161 2.3046 1.9578 3.0864 1.3019 3.0967 1.5351 1.3930 1.4190 1.4201 1.4249 11.3893 9.5832 5.2050 5.3561 5.5151 5.6589 5.7136 5.6544 5.8840 6.0507 6.0765 6.2102 6.4816 6.4835 6.6109 7.5146 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