Gaussian 09 GINC-KIMIK2029 CBGUSER 000213080 EM64L-G09RevD.01 17-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 212.11799999999988 0 1 AuxInfo=1/0/N:13,14,9,10,11,12,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:36OOO1O1NNCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s2s8;s9;s10;s1s3s5;s2s4s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29191.inp" -scrdir="/scratch/" chk=000213080.chk nprocshared=4 mem=7GB #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 000213080 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 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 11 15 12 16 15 16 15 33 34 16 35 36 8 9 10 17 11 12 18 13 19 20 14 21 22 23 24 25 26 27 28 29 30 31 32 1.4637 1.3861 1.4627 1.3835 1.2135 1.2137 1.3866 1.0071 1.0086 1.3881 1.008 1.0088 1.5495 1.5441 1.5432 1.1244 1.5303 1.5329 1.1309 1.527 1.1061 1.1084 1.5257 1.1072 1.1091 1.1059 1.1041 1.1044 1.1078 1.0959 1.0951 1.0986 1.0952 1.1026 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 11 12 15 15 33 16 16 35 8 8 8 9 9 10 7 7 7 11 11 12 7 7 7 13 13 19 7 7 7 14 14 21 1 1 1 8 8 23 2 2 2 8 8 25 9 9 9 27 27 28 10 10 10 30 30 31 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 15 16 33 34 34 35 36 36 9 10 17 10 17 17 11 12 18 12 18 18 13 19 20 19 20 20 14 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 3 5 5 4 6 6 116.3724 116.8825 120.9719 119.1361 117.5095 120.6044 118.971 117.2554 112.0332 111.558 106.5976 110.3719 107.9703 108.0945 111.6103 112.5361 107.1855 110.8721 107.4439 106.8737 111.9845 110.4267 109.7339 109.7573 108.76 105.9874 113.3233 110.2647 108.4978 109.4619 109.4112 105.5844 110.5618 108.4603 100.4613 111.7453 114.0967 110.852 108.7743 109.3723 100.5306 113.7562 112.4825 111.055 111.8323 111.3095 111.2268 107.5988 107.2052 107.4411 111.9017 111.4714 111.1908 107.5758 107.5458 106.9098 124.5042 108.6914 126.7929 124.6928 108.6372 126.6632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 11 11 16 16 16 12 12 33 33 34 34 35 35 36 36 9 9 9 10 10 10 17 17 17 8 8 8 10 10 10 17 17 17 8 8 8 9 9 9 17 17 17 7 7 7 12 12 12 18 18 18 7 7 7 11 11 11 18 18 18 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 15 15 12 12 12 16 16 15 15 15 15 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 8 23 24 3 5 8 25 26 4 6 1 3 1 3 2 4 2 4 11 12 18 11 12 18 11 12 18 13 19 20 13 19 20 13 19 20 14 21 22 14 21 22 14 21 22 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 -72.0204 50.8252 167.1364 -3.2746 175.5663 88.2942 -36.4938 -153.4116 7.8183 -171.281 7.5636 -173.6293 169.6091 -11.5838 -7.48 173.4432 -166.8151 14.1081 56.9982 -68.4017 174.3865 -67.3121 167.288 50.0762 174.8983 49.4984 -67.7134 158.5233 -78.8366 37.6405 -76.5085 46.1315 162.6087 41.4442 164.0842 -79.4386 -56.8018 66.2881 -178.5292 177.9597 -58.9505 56.2323 60.0833 -176.8268 -61.6441 172.275 51.3629 -75.3783 -61.4087 177.6792 50.938 55.0427 -65.8694 167.3893 -96.4506 25.7169 153.0872 137.7488 -100.0838 27.2865 20.9462 143.1137 -89.516 60.154 -179.4557 -59.6773 -62.8655 57.5248 177.3032 -178.4009 -58.0106 61.7677 -54.633 65.8884 -174.921 -178.1643 -57.6429 61.5478 66.5819 -172.8967 -53.7061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 216 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= 9316 NPrTT= 46756 LenC2= 8619 LenP2D= 28033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.33D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00233 0.00288 0.00347 0.00408 0.00474 0.00686 0.00798 0.00950 0.01482 0.01741 0.01860 0.01861 0.01883 0.01971 0.03187 0.03309 0.03443 0.03561 0.04617 0.04741 0.04761 0.04933 0.05014 0.05201 0.05372 0.05437 0.05446 0.05594 0.05621 0.05634 0.05783 0.06229 0.07130 0.07211 0.08482 0.08841 0.11350 0.11693 0.12127 0.12497 0.13654 0.13929 0.15029 0.15674 0.15940 0.15998 0.16000 0.16001 0.16004 0.16010 0.16030 0.16095 0.16826 0.17480 0.19147 0.19604 0.21526 0.22237 0.23301 0.23881 0.24737 0.24925 0.25004 0.25174 0.26999 0.27324 0.28292 0.28571 0.29225 0.29771 0.30103 0.30519 0.30661 0.31704 0.32060 0.32680 0.32852 0.32919 0.32950 0.33069 0.33123 0.33281 0.33417 0.33774 0.33910 0.34197 0.34226 0.34291 0.34353 0.36837 0.40215 0.45626 0.46195 0.46283 0.46402 0.46858 0.47856 0.48173 0.50024 0.81597 0.98222 RFO step: Lambda=-1.43212625D-07. 1 2 0.00100869 0.00000059 0.00000045 0.00000013 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.81856 2.66283 2.81045 2.65977 2.37584 2.37638 2.60356 1.92178 1.91958 2.60463 1.92172 1.91918 2.95725 2.94461 2.94400 2.09933 2.91403 2.91306 2.09066 2.91932 2.09832 2.09153 2.92081 2.09659 2.09287 2.08419 2.08326 2.08714 2.08357 2.08923 2.08944 2.08899 2.09220 2.08698 2.08975 2.00921 2.03654 2.10336 2.07066 2.10897 2.10087 2.07148 2.11078 1.97200 1.96280 1.84820 1.93436 1.87523 1.86358 1.95191 1.97846 1.87881 1.91170 1.87080 1.86675 1.98062 1.90696 1.91843 1.91235 1.87618 1.86570 2.01184 1.91474 1.87887 1.90407 1.90085 1.84614 1.94537 1.89228 1.80484 1.93215 1.96388 1.92050 1.92435 1.89245 1.83125 1.96365 1.92759 1.91964 1.95634 1.93745 1.92051 1.87650 1.89106 1.87947 1.93874 1.95058 1.92860 1.89329 1.87870 1.87110 2.17772 1.90736 2.19809 2.18627 1.90254 2.19436 -1.45473 0.67622 2.71451 -0.01607 3.13146 1.88366 -0.27322 -2.32390 0.01483 -3.13113 0.01390 -3.12168 3.13405 -0.00153 0.00140 3.13860 -3.12956 0.00764 0.97717 -1.19451 3.02772 -1.22886 2.88265 0.82170 3.02522 0.85354 -1.20741 2.77013 -1.37344 0.66871 -1.29196 0.84766 2.88981 0.73803 2.87765 -1.36338 -0.98195 1.17522 -3.10699 3.07510 -1.05092 0.95006 1.03792 -3.08810 -1.08712 2.97372 0.86595 -1.29109 -1.10098 3.07443 0.91739 0.91837 -1.18940 2.93674 -1.20253 0.91243 3.06479 2.88733 -1.28090 0.87147 0.86540 2.98036 -1.15046 1.02123 3.12001 -1.08436 -1.11541 0.98336 3.06218 -3.13680 -1.03802 1.04080 -0.88040 1.23679 -2.96432 -3.04319 -0.92600 1.15607 1.23276 -2.93324 -0.85117 -0.00003 -0.00003 -0.00004 -0.00003 0.00004 0.00002 0.00005 0.00003 0.00004 0.00004 0.00004 0.00005 -0.00004 0.00003 -0.00003 -0.00003 -0.00005 0.00002 -0.00001 0.00004 0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00001 0.00003 0.00003 0.00002 0.00002 -0.00005 -0.00008 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00004 0.00002 0.00007 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00005 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00003 -0.00001 -0.00004 0.00005 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00011 -0.00005 -0.00001 0.00000 0.00009 0.00005 0.00006 0.00010 0.00005 0.00006 -0.00003 0.00008 -0.00002 -0.00009 -0.00003 0.00000 -0.00005 0.00002 0.00004 0.00004 -0.00003 0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00006 0.00004 0.00004 0.00006 0.00005 0.00004 -0.00012 -0.00015 0.00002 0.00004 -0.00006 0.00003 0.00003 -0.00006 -0.00007 -0.00001 -0.00003 -0.00002 0.00011 0.00002 -0.00002 -0.00012 0.00013 -0.00001 -0.00003 0.00006 -0.00004 -0.00012 0.00004 0.00009 0.00007 -0.00004 -0.00011 0.00008 0.00001 -0.00004 0.00005 0.00001 -0.00004 0.00008 -0.00004 -0.00003 0.00006 -0.00002 -0.00006 -0.00001 -0.00010 0.00007 0.00008 0.00000 -0.00005 0.00004 -0.00002 -0.00001 0.00005 0.00000 0.00003 -0.00004 -0.00001 -0.00004 0.00008 -0.00001 0.00003 -0.00006 0.00003 0.00005 -0.00006 0.00001 -0.00018 -0.00019 -0.00020 0.00035 0.00013 0.00048 0.00043 0.00048 -0.00037 -0.00034 0.00011 -0.00011 0.00025 0.00003 -0.00003 -0.00001 -0.00007 -0.00005 0.00000 0.00012 0.00003 0.00009 0.00022 0.00012 0.00008 0.00021 0.00011 -0.00064 -0.00064 -0.00074 -0.00073 -0.00072 -0.00082 -0.00064 -0.00064 -0.00074 0.00009 0.00002 0.00008 0.00021 0.00014 0.00020 0.00007 0.00000 0.00006 0.00028 0.00023 0.00024 0.00010 0.00004 0.00006 0.00015 0.00010 0.00011 -0.00076 -0.00076 -0.00064 -0.00063 -0.00064 -0.00052 -0.00063 -0.00063 -0.00051 -0.00059 -0.00060 -0.00060 -0.00048 -0.00049 -0.00049 -0.00051 -0.00053 -0.00052 -0.00019 -0.00025 -0.00029 -0.00018 -0.00024 -0.00029 -0.00020 -0.00026 -0.00031 -0.00002 -0.00004 -0.00023 0.00003 0.00007 0.00005 -0.00005 0.00001 0.00000 -0.00008 0.00001 0.00000 -0.00004 0.00000 -0.00004 0.00003 -0.00008 0.00006 0.00002 0.00011 -0.00001 0.00001 0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00003 -0.00001 -0.00003 -0.00003 0.00002 -0.00001 -0.00003 0.00000 0.00005 -0.00004 0.00006 -0.00010 0.00005 0.00004 -0.00010 0.00006 -0.00015 -0.00017 0.00002 0.00033 -0.00004 0.00002 -0.00015 0.00009 -0.00001 -0.00005 0.00010 0.00004 0.00025 0.00022 -0.00025 -0.00011 -0.00008 -0.00006 -0.00001 -0.00008 0.00012 -0.00004 -0.00001 0.00003 0.00006 0.00004 -0.00008 0.00004 -0.00012 0.00006 0.00018 0.00005 -0.00004 0.00006 -0.00021 -0.00004 0.00013 -0.00006 0.00004 -0.00001 -0.00004 -0.00007 -0.00007 0.00002 0.00000 0.00004 -0.00005 0.00005 -0.00001 -0.00004 0.00005 -0.00010 -0.00007 0.00016 -0.00015 -0.00004 0.00001 -0.00045 -0.00062 -0.00079 -0.00102 -0.00097 0.00096 0.00099 -0.00041 -0.00058 -0.00015 -0.00032 0.00055 0.00058 0.00024 0.00026 0.00019 0.00032 0.00022 0.00001 0.00013 0.00004 0.00007 0.00019 0.00010 0.00040 0.00059 0.00050 0.00032 0.00051 0.00042 0.00049 0.00068 0.00060 0.00127 0.00114 0.00120 0.00134 0.00121 0.00127 0.00121 0.00108 0.00114 0.00048 0.00036 0.00034 0.00044 0.00032 0.00030 0.00051 0.00040 0.00037 0.00021 0.00045 0.00028 0.00039 0.00062 0.00045 0.00028 0.00051 0.00035 0.00203 0.00207 0.00197 0.00165 0.00169 0.00159 0.00182 0.00186 0.00176 0.00014 0.00016 0.00024 0.00028 0.00031 0.00038 0.00028 0.00030 0.00038 -0.00004 -0.00005 -0.00011 -0.00002 0.00006 0.00005 0.00004 0.00005 0.00006 0.00002 0.00006 0.00006 -0.00007 0.00008 -0.00006 -0.00006 -0.00011 0.00006 -0.00003 0.00013 0.00003 0.00005 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00005 -0.00002 0.00002 0.00002 0.00005 0.00005 0.00003 0.00004 -0.00007 -0.00020 0.00008 -0.00007 -0.00001 0.00007 -0.00007 0.00000 -0.00022 -0.00018 -0.00001 0.00031 0.00007 0.00004 -0.00018 -0.00004 0.00012 -0.00006 0.00007 0.00010 0.00021 0.00010 -0.00021 -0.00002 -0.00001 -0.00011 -0.00012 0.00000 0.00013 -0.00008 0.00005 0.00004 0.00002 0.00012 -0.00012 0.00001 -0.00006 0.00003 0.00012 0.00004 -0.00014 0.00013 -0.00013 -0.00004 0.00008 -0.00002 0.00002 -0.00001 0.00000 -0.00007 -0.00004 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 -0.00010 0.00008 -0.00004 -0.00013 0.00017 -0.00033 -0.00023 -0.00020 -0.00010 -0.00049 -0.00031 -0.00059 -0.00048 0.00060 0.00065 -0.00029 -0.00068 0.00010 -0.00029 0.00052 0.00057 0.00016 0.00021 0.00020 0.00044 0.00025 0.00010 0.00035 0.00016 0.00015 0.00040 0.00021 -0.00025 -0.00004 -0.00023 -0.00041 -0.00021 -0.00040 -0.00016 0.00005 -0.00014 0.00136 0.00116 0.00128 0.00155 0.00135 0.00147 0.00128 0.00108 0.00120 0.00076 0.00059 0.00058 0.00054 0.00037 0.00036 0.00067 0.00050 0.00048 -0.00055 -0.00032 -0.00037 -0.00024 -0.00001 -0.00006 -0.00035 -0.00012 -0.00017 0.00144 0.00146 0.00137 0.00117 0.00119 0.00110 0.00131 0.00133 0.00124 -0.00005 -0.00009 -0.00006 0.00010 0.00007 0.00010 0.00008 0.00004 0.00007 2.81851 2.66279 2.81034 2.65975 2.37589 2.37642 2.60360 1.92184 1.91964 2.60465 1.92177 1.91924 2.95717 2.94469 2.94394 2.09927 2.91392 2.91312 2.09063 2.91945 2.09835 2.09157 2.92082 2.09660 2.09285 2.08420 2.08324 2.08719 2.08355 2.08925 2.08946 2.08904 2.09225 2.08700 2.08979 2.00915 2.03635 2.10343 2.07059 2.10896 2.10094 2.07141 2.11078 1.97178 1.96262 1.84819 1.93467 1.87530 1.86362 1.95173 1.97842 1.87893 1.91164 1.87086 1.86685 1.98083 1.90707 1.91822 1.91233 1.87617 1.86560 2.01172 1.91474 1.87900 1.90399 1.90089 1.84618 1.94539 1.89240 1.80471 1.93216 1.96382 1.92054 1.92447 1.89249 1.83111 1.96379 1.92746 1.91960 1.95641 1.93744 1.92053 1.87648 1.89106 1.87940 1.93869 1.95057 1.92860 1.89330 1.87873 1.87114 2.17775 1.90726 2.19817 2.18623 1.90241 2.19453 -1.45506 0.67600 2.71431 -0.01617 3.13097 1.88335 -0.27380 -2.32438 0.01543 -3.13048 0.01360 -3.12236 3.13414 -0.00182 0.00192 3.13917 -3.12940 0.00785 0.97736 -1.19407 3.02797 -1.22875 2.88299 0.82186 3.02538 0.85394 -1.20720 2.76988 -1.37348 0.66848 -1.29237 0.84745 2.88941 0.73788 2.87770 -1.36352 -0.98059 1.17638 -3.10571 3.07665 -1.04957 0.95153 1.03919 -3.08702 -1.08593 2.97448 0.86654 -1.29051 -1.10044 3.07480 0.91775 0.91903 -1.18891 2.93723 -1.20308 0.91211 3.06443 2.88709 -1.28091 0.87140 0.86505 2.98024 -1.15063 1.02268 3.12147 -1.08298 -1.11424 0.98456 3.06329 -3.13548 -1.03669 1.04204 -0.88045 1.23670 -2.96438 -3.04309 -0.92594 1.15617 1.23283 -2.93320 -0.85110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000020 0.004596 0.001009 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.189404e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 11 15 12 16 15 16 15 33 34 16 35 36 8 9 10 17 11 12 18 13 19 20 14 21 22 23 24 25 26 27 28 29 30 31 32 1.4915 1.4091 1.4872 1.4075 1.2572 1.2575 1.3777 1.017 1.0158 1.3783 1.0169 1.0156 1.5649 1.5582 1.5579 1.1109 1.542 1.5415 1.1063 1.5448 1.1104 1.1068 1.5456 1.1095 1.1075 1.1029 1.1024 1.1045 1.1026 1.1056 1.1057 1.1054 1.1071 1.1044 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 11 12 15 15 33 16 16 35 8 8 8 9 9 10 7 7 7 11 11 12 7 7 7 13 13 19 7 7 7 14 14 21 1 1 1 8 8 23 2 2 2 8 8 25 9 9 9 27 27 28 10 10 10 30 30 31 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 15 16 33 34 34 35 36 36 9 10 17 10 17 17 11 12 18 12 18 18 13 19 20 19 20 20 14 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 3 5 5 4 6 6 115.1194 116.6853 120.5134 118.6398 120.8351 120.3712 118.6869 120.939 112.9874 112.4603 105.8941 110.8307 107.4426 106.7752 111.836 113.3574 107.6478 109.5322 107.1888 106.9567 113.4812 109.261 109.918 109.5693 107.4969 106.897 115.2699 109.7068 107.6513 109.095 108.9104 105.776 111.4616 108.4197 103.4097 110.7038 112.5219 110.0367 110.257 108.4292 104.9232 112.509 110.4429 109.9875 112.0899 111.008 110.0371 107.5153 108.3498 107.686 111.0815 111.7601 110.5008 108.4778 107.6418 107.2063 124.7743 109.2835 125.9413 125.2642 109.0076 125.7277 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 15 15 15 11 11 16 16 16 12 12 33 33 34 34 35 35 36 36 9 9 9 10 10 10 17 17 17 8 8 8 10 10 10 17 17 17 8 8 8 9 9 9 17 17 17 7 7 7 12 12 12 18 18 18 7 7 7 11 11 11 18 18 18 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 15 15 12 12 12 16 16 15 15 15 15 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 8 23 24 3 5 8 25 26 4 6 1 3 1 3 2 4 2 4 11 12 18 11 12 18 11 12 18 13 19 20 13 19 20 13 19 20 14 21 22 14 21 22 14 21 22 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 -83.3498 38.7448 155.5298 -0.9206 179.4192 107.926 -15.6543 -133.1496 0.8499 -179.4004 0.7961 -178.8591 179.5677 -0.0876 0.0801 179.8283 -179.3106 0.4377 55.9877 -68.4406 173.4757 -70.4082 165.1635 47.0798 173.3324 48.9041 -69.1796 158.7165 -78.6922 38.3142 -74.024 48.5673 165.5737 42.2863 164.8775 -78.1161 -56.2616 67.335 -178.0174 176.1902 -60.2133 54.4344 59.4682 -176.9353 -62.2877 170.3817 49.6152 -73.974 -63.0816 176.1519 52.5627 52.6186 -68.1479 168.2629 -68.8999 52.2781 175.5997 165.4317 -73.3902 49.9313 49.5839 170.7619 -65.9165 58.5124 178.7632 -62.1291 -63.9083 56.3425 175.4503 -179.7251 -59.4743 59.6334 -50.4431 70.8629 -169.8431 -174.362 -53.0561 66.238 70.6317 -168.0623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.11799999999988 AuxInfo=1/0/N:13,14,9,10,11,12,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:36OOO1O1NNCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s2s8;s9;s10;s1s3s5;s2s4s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.822024 0.000000 2.302076 4.381601 0.000000 5.578445 2.301946 6.037496 0.000000 2.252982 4.791554 2.326174 6.926307 0.000000 5.894391 2.251341 5.829717 2.326395 6.482845 0.000000 3.834653 3.340458 4.173056 3.230667 5.676119 4.637984 0.000000 2.461227 2.435677 3.095737 3.412677 4.227386 4.254553 1.549506 0.000000 4.413315 4.262590 5.297678 3.848670 6.536138 5.708281 1.544094 2.565214 0.000000 4.369274 4.525183 4.028037 4.458545 5.988655 5.551778 1.543227 2.557304 2.534719 0.000000 1.463663 3.659372 2.742190 4.866604 3.610130 5.669812 2.547459 1.530341 3.017198 3.113242 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|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|36 H 1S|2S 1.13231 0.85940 0.94431 0.87602 1.20685 1.14886 1.09410 0.40884 0.35099 0.25707 1.13231 0.85939 0.94590 0.87243 1.05838 1.22236 1.16858 0.22180 0.42254 0.36394 1.13242 0.85928 0.96887 0.83253 1.12397 1.14461 1.15531 0.39607 0.32209 0.31115 1.13242 0.85927 0.96877 0.83225 1.20093 1.06909 1.15257 0.37552 0.30703 0.35774 1.15907 0.83135 0.82438 0.71339 1.13060 1.01272 1.01596 0.44415 0.26367 0.22367 1.15909 0.83135 0.82552 0.71323 1.01443 1.09345 1.04829 0.23502 0.37459 0.31962 1.17432 0.81403 0.71922 0.59879 0.90524 0.84789 0.86453 0.10474 -0.03190 -0.00402 1.17428 0.81399 0.72171 0.59805 0.84844 0.87671 0.91431 -0.01572 -0.00737 0.16267 1.17428 0.81421 0.72356 0.62893 0.89116 0.89634 0.87805 0.13131 0.14419 0.12486 1.17428 0.81420 0.72297 0.61886 0.90626 0.88921 0.86846 0.17834 0.16786 0.06807 1.17441 0.81408 0.74522 0.65374 0.86117 0.77713 0.95164 0.09867 0.12606 0.21012 1.17440 0.81407 0.74341 0.67270 0.89114 0.89848 0.80320 0.14438 0.14867 0.10691 1.17422 0.81431 0.72506 0.68722 0.89409 0.90572 0.92170 0.18142 0.19732 0.23230 1.17420 0.81431 0.72222 0.69749 0.92839 0.92698 0.87212 0.23271 0.23539 0.13765 1.17448 0.81434 0.80326 0.11621 0.80506 0.85653 0.83102 0.12373 0.07247 0.12557 1.17448 0.81437 0.80330 0.11509 0.82273 0.83038 0.83941 0.12707 0.10926 0.08889 0.50727 0.26411 0.50108 0.21860 0.51714 0.28395 0.51742 0.28976 0.51711 0.29928 0.51532 0.28473 0.51284 0.24245 0.51694 0.24501 0.51136 0.25148 0.51260 0.25187 0.51606 0.26992 0.51586 0.26965 0.51213 0.25158 0.51495 0.27183 0.51058 0.22630 0.51540 0.27282 0.49389 0.17600 0.49406 0.17612 0.49372 0.17658 0.49464 0.17838 -1.4914 3.2383 0.0451 3.5655 -90.0996 -86.2944 -95.8131 -2.4435 8.6553 8.0099 0.6361 4.4413 -5.0774 -2.4435 8.6553 8.0099 -67.0976 101.8147 -42.5957 -26.3223 96.1142 27.8541 8.6235 43.8259 7.5443 3.4980 -2270.1155 -1838.9781 -1011.5860 98.1186 205.3400 119.4651 -161.2207 156.9110 -154.9261 -542.9433 -522.8850 -437.1125 59.7110 59.8350 73.4948 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 0 212.11799999999988 AuxInfo=1/0/N:13,14,9,10,11,12,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:36OOO1O1NNCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s2s8;s9;s10;s1s3s5;s2s4s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.231892 0.000000 2.363699 5.195736 0.000000 5.748116 2.367732 7.008705 0.000000 2.272892 5.653480 2.347812 7.596268 0.000000 6.494332 2.268134 7.248028 2.346341 7.827821 0.000000 3.891141 3.119802 4.313612 3.568967 5.789727 4.530441 0.000000 2.507095 2.485092 3.316828 3.754506 4.373867 4.507090 1.564907 0.000000 4.497031 3.971127 5.377306 3.553349 6.653622 5.200431 1.558223 2.604148 0.000000 4.456301 4.392503 4.079662 5.022017 6.045731 5.670713 1.557896 2.595917 2.565465 0.000000 1.491516 3.820868 2.777628 4.927516 3.641897 5.955767 2.573317 1.542039 3.058682 3.195702 0.000000 2.997978 1.487227 4.409932 2.817708 4.782873 3.646804 2.595777 1.541525 3.212875 3.961633 2.518667 0.000000 6.027791 4.818614 6.731409 3.787355 8.149227 5.430323 2.594778 3.955102 1.544837 3.229978 4.585358 4.422253 0.000000 4.756675 4.564887 3.717453 5.714521 5.831247 5.745885 2.621414 3.118835 3.977412 1.545628 3.864179 4.444258 4.606223 0.000000 1.409111 4.899114 1.257238 6.719934 1.377745 7.093758 4.515626 3.210358 5.410824 4.687964 2.448386 3.946191 6.882435 4.572433 0.000000 5.432671 1.407491 6.459396 1.257524 7.019721 1.378309 3.525404 3.439637 4.025966 4.875122 4.797970 2.464346 4.457382 5.234885 6.212495 0.000000 4.654368 2.665942 5.022848 2.957494 6.427141 3.609614 1.110917 2.152968 2.167941 2.158747 3.492185 2.703414 2.681948 2.831528 5.228705 2.786940 0.000000 2.663313 2.610018 2.759772 4.371986 4.001224 4.562926 2.173163 1.106329 3.531084 2.710072 2.147131 2.143605 4.747265 2.631464 2.873135 3.760509 2.512429 0.000000 4.365286 4.828170 5.192255 4.592671 6.515793 6.253973 2.191464 3.001922 1.110384 2.709593 2.902553 3.842871 2.183709 4.205393 5.254118 5.050381 3.076251 3.910986 0.000000 4.375456 3.649594 5.703706 2.974010 6.605483 4.925636 2.197296 2.700009 1.106788 3.512007 3.104055 2.775139 2.153979 4.798310 5.492597 3.624686 2.626198 3.757828 1.781103 0.000000 4.178372 5.094101 3.738807 5.752156 5.752186 6.603195 2.196278 2.901478 2.807398 1.109467 2.924139 4.377166 3.654088 2.177577 4.375937 5.689715 3.084709 3.105100 2.493607 3.738360 0.000000 5.506466 5.035646 5.153643 5.249309 7.149704 5.960528 2.167933 3.530426 2.727405 1.107497 4.170167 4.742159 2.824313 2.173719 5.787869 5.247666 2.470711 3.726407 2.911581 3.790307 1.767935 0.000000 2.116738 4.653574 2.463572 5.710544 3.880065 6.687420 2.748239 2.190165 3.255260 2.802872 1.102906 3.486469 4.678327 3.468353 2.566118 5.590039 3.785207 2.544082 2.832754 3.617175 2.206111 3.766007 0.000000 2.050019 4.183190 3.778288 4.834442 4.298472 6.243943 2.968901 2.212576 2.880453 3.802227 1.102412 2.738220 4.406071 4.742680 3.281608 4.961990 3.890446 3.084067 2.597303 2.660137 3.473195 4.617758 1.806895 0.000000 3.570819 2.114296 5.245800 2.332535 5.560271 3.846343 2.827089 2.213533 2.873993 4.339431 2.907807 1.104467 3.988665 5.117478 4.727266 2.497023 2.953458 3.085904 3.539255 2.106600 4.702304 4.962128 3.879271 2.702126 0.000000 2.572670 2.066902 4.239648 3.667293 4.078689 4.252004 3.546641 2.186152 4.164885 4.769523 2.685281 1.102577 5.463973 5.092591 3.514662 3.213222 3.744605 2.520761 4.634702 3.664632 5.050032 5.654871 3.734778 2.915178 1.807767 0.000000 6.473611 5.443374 6.808268 4.657757 8.480933 5.994625 2.868201 4.387366 2.212099 2.940072 5.001039 5.121250 1.105571 4.257309 7.152161 5.162794 2.963718 5.011239 2.577196 3.096105 3.364625 2.201557 4.868483 4.981315 4.862529 6.162885 0.000000 6.614092 5.633327 7.511246 4.317344 8.814737 6.211257 3.552749 4.772565 2.198582 4.185860 5.184146 5.119099 1.105685 5.631257 7.578220 5.187484 3.731487 5.664670 2.512694 2.498768 4.422747 3.760615 5.284425 4.790152 4.497647 6.104213 1.783430 0.000000 6.425595 4.412136 7.171676 3.065464 8.498704 4.607269 2.864911 4.153279 2.186041 3.703810 5.071232 4.335590 1.105446 4.861156 7.282915 3.776154 2.512808 4.869942 3.099814 2.485069 4.362302 3.314214 5.321517 4.954411 3.893732 5.421573 1.792709 1.785274 0.000000 5.274151 4.149746 4.402886 5.305395 6.315760 4.977761 2.829245 3.352295 4.265020 2.201315 4.438595 4.394113 4.718920 1.107147 5.143418 4.691910 2.593412 2.782482 4.743767 4.990697 3.105381 2.598049 4.272641 5.293358 5.100462 5.095761 4.424769 5.808294 4.718590 0.000000 4.046092 4.501112 2.706179 6.021269 4.831775 5.979221 2.992357 2.915276 4.409040 2.207768 3.450434 4.257254 5.314118 1.104382 3.632224 5.430014 3.352212 2.175098 4.544540 5.086734 2.496329 3.099519 3.062303 4.467576 5.076472 4.684444 5.108672 6.303324 5.596944 1.794569 0.000000 5.616594 5.653773 4.266495 6.710319 6.524029 6.702043 3.560880 4.172680 4.748733 2.192963 4.742887 5.539599 5.197280 1.105851 5.286247 6.265286 3.778896 3.691844 4.842803 5.673366 2.562798 2.447981 4.157665 5.602151 6.180738 6.175090 4.636903 6.177401 5.524494 1.786279 1.779075 0.000000 2.402763 5.728018 3.242617 7.571277 1.016965 7.912405 6.160830 4.669409 6.877152 6.625500 3.890690 4.792963 8.399904 6.558385 2.086913 7.056679 6.781530 4.465156 6.760122 6.667122 6.349059 7.719258 4.327539 4.331335 5.457061 3.935216 8.847692 8.990148 8.718703 6.992221 5.617185 7.328939 0.000000 3.219327 6.369455 2.605630 8.422153 1.015800 8.465523 6.495382 5.140925 7.464318 6.580040 4.491864 5.631252 8.927601 6.164388 2.066788 7.761567 7.098155 4.611056 7.316439 7.497123 6.281034 7.678698 4.582113 5.226317 6.475166 4.951357 9.178095 9.639298 9.275500 6.646949 5.097807 6.744338 1.767787 0.000000 6.484170 2.394198 7.017222 3.240871 7.548910 1.016928 4.853597 4.650417 5.760903 5.847063 6.108231 3.879917 6.116225 5.658586 6.903848 2.085957 3.965525 4.467679 6.762935 5.566589 6.784453 6.231501 6.811154 6.543549 4.326811 4.324834 6.588222 6.977489 5.366636 4.823399 5.778539 6.593453 7.682220 8.092021 0.000000 7.420584 3.215231 8.204193 2.603380 8.825569 1.015588 5.186239 5.356668 5.679931 6.307774 6.798580 4.503756 5.659124 6.456748 8.068497 2.067613 4.203028 5.485433 6.773168 5.392487 7.274229 6.448848 7.510690 7.007700 4.532598 5.155957 6.221140 6.355829 4.707964 5.646913 6.802892 7.355648 8.893165 9.475728 1.768480 0.000000 0.6062705 0.3113937 0.2573156 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= 195 196 197 197 197 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 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= 9316 NPrTT= 46756 LenC2= 8537 LenP2D= 27699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.66D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -802.028833669470 -801.973864927459 0.054968742012 -802.334035863985 -0.360170936526 -802.364941314778 -0.030905450793 -802.483873147833 -0.118931833055 -802.490364149804 -0.006491001971 -802.490681994074 -0.000317844270 -802.490741043351 -0.000059049276 -802.490744359120 -0.000003315769 -802.490627569516 0.000116789603 -802.490627733868 -0.000000164352 -802.490627870317 -0.000000136449 -802.490628046370 -0.000000176054 -802.490628056524 -0.000000010154 -802.490628056871 -0.000000000347 -802.490628056926 -0.000000000055 -802.490628056922 0.000000000004 -802.490628057 17 7.994351581981e+02 -4.341192588218e+03 1.507471522651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.86770054e-01 1.27402921e+00 1.77301360e-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 8 8 8 8 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 1 1 1 1 1 -0.005853748 0.012785529 -0.011161150 -0.002637338 0.013501335 0.008212466 0.006206382 -0.040309101 0.048819556 0.036773979 -0.042083593 -0.032060234 -0.002319414 -0.005411810 0.002469237 0.003345261 0.000265082 -0.005901613 0.005338675 -0.001130207 0.002105228 -0.000603931 -0.001583038 0.009631423 0.001478898 0.004968532 -0.002190543 0.003385853 -0.005647335 -0.001195154 -0.002976947 -0.003534413 -0.004003984 -0.008071212 0.009294271 -0.003242771 0.003903504 -0.002079304 -0.002830799 -0.006258657 0.002876267 0.005787358 -0.012720203 0.044073579 -0.032879057 -0.018173220 0.038590248 0.037893225 -0.009354210 -0.003080323 -0.004031464 0.000521843 -0.000241541 -0.016486836 -0.002247500 -0.001119915 0.000303769 0.000830052 -0.000515868 -0.001056521 -0.001111079 -0.000482774 -0.000612048 -0.000341774 0.000728752 0.000182268 0.002105653 -0.000012711 -0.001597499 0.003934610 -0.006170309 0.000917135 -0.000900383 -0.000414078 -0.000176174 -0.000604647 -0.006612336 -0.003808253 -0.001099771 -0.005345864 0.003055839 0.000535999 -0.003045793 -0.006676751 0.003209740 0.003354437 0.001356631 0.007502001 0.001504626 0.001601104 -0.001592628 -0.000490097 0.001124293 -0.002000136 -0.005557189 0.003984722 0.001629272 0.003550289 -0.009835426 -0.000451847 -0.000160168 0.008823902 -0.008798926 0.004562618 0.002426231 0.007415851 -0.005027797 0.001051890 0.048819556 0.012525608 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -802.506357725637 -802.506389605950 -0.000031880313 -802.506617352264 -0.000227746314 -802.506611450319 0.000005901945 -802.506618995838 -0.000007545519 -802.506618981470 0.000000014368 -802.506619035599 -0.000000054128 -802.506619038075 -0.000000002476 -802.506619038180 -0.000000000105 -802.506619038187 -0.000000000008 -802.506619038177 0.000000000010 -802.506619038 11 7.986750644169e+02 -4.284858249873e+03 1.479772331079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.798768 -18.793864 -18.746664 -18.742870 -14.030104 -14.026291 -10.050301 -10.046928 -9.950583 -9.943021 -9.902242 -9.893568 -9.880941 -9.880813 -9.869244 -9.866537 -1.005370 -1.000779 -0.925313 -0.921302 -0.840835 -0.836642 -0.745624 -0.691364 -0.662040 -0.643587 -0.607012 -0.568284 -0.542961 -0.534390 -0.530080 -0.507255 -0.504122 -0.480670 -0.461947 -0.460356 -0.422206 -0.408931 -0.405129 -0.393320 -0.387335 -0.381174 -0.377289 -0.374491 -0.366804 -0.353659 -0.341189 -0.328532 -0.322013 -0.313996 -0.304208 -0.296730 -0.291889 -0.282853 -0.272859 -0.263583 -0.257743 -0.244487 -0.240034 -0.235960 -0.234183 -0.229523 -0.226506 -0.008183 -0.003378 0.032423 0.044041 0.071130 0.076776 0.091015 0.098378 0.103236 0.104325 0.109873 0.117916 0.122840 0.127152 0.137148 0.143827 0.150777 0.152296 0.162369 0.166215 0.173377 0.176317 0.178357 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31.439880 41.514822 41.521784 41.536591 41.546553 29.116390 29.116341 29.117646 29.117675 22.046117 22.046197 15.960409 15.960409 15.958392 15.957988 15.956657 15.958780 15.958088 15.958272 15.957286 15.957277 2.419411 2.422939 2.770266 2.777813 2.075277 2.080121 1.408004 1.481385 1.353726 1.733865 1.543529 1.659961 1.775166 1.318758 1.493114 1.430685 1.456485 1.288985 1.636217 1.613159 1.304323 1.495136 1.565842 1.557752 1.403525 1.761842 1.780995 1.134487 1.546770 1.331944 1.194445 1.675401 1.241242 1.283116 1.564929 1.530155 1.546968 1.390223 1.397730 1.408751 1.369355 1.986453 2.036704 2.048112 2.046850 2.421107 2.430582 2.407841 2.427541 1.912733 1.786771 1.594276 1.570961 1.098339 1.524721 1.265374 1.222902 1.414442 1.497931 1.264426 1.230287 1.145715 1.383941 1.312642 1.647091 1.321204 1.460208 1.398857 1.470884 1.344244 1.286571 1.279731 1.151017 0.975914 1.566010 1.363131 1.363120 1.377623 1.510366 1.591182 1.762975 1.704114 1.723075 1.542235 1.573027 1.446439 1.561522 1.524169 1.590469 1.770805 1.549256 1.505183 1.732545 1.651534 1.863447 1.705226 1.918014 1.790022 1.912768 1.924644 2.496906 2.312184 2.277380 2.450185 2.132433 2.396512 2.423648 2.368465 2.663854 3.199443 2.496767 2.379425 2.388014 2.004040 1.787233 1.983311 2.233520 2.183299 2.042922 2.117575 2.443793 2.360737 2.433640 2.624656 2.720142 2.661031 2.885139 2.749114 2.675730 2.767378 2.817017 2.866329 2.890285 3.075317 3.101469 3.020533 2.983278 2.779029 2.952067 3.011323 2.859024 2.896670 2.898291 2.729454 2.801265 2.675591 2.773540 2.670723 2.825427 2.857387 2.850295 2.716181 2.757613 2.903641 2.713002 2.953248 2.880530 3.094520 2.822492 2.965625 3.227862 3.241915 2.995259 2.910613 5.123750 5.105167 5.068570 5.092061 57.395291 57.394339 57.415082 57.404888 57.403450 57.402282 57.386717 57.388112 57.390619 57.381549 80.074352 80.074294 105.845869 105.845058 105.847199 105.846954 7.986750644169D+02 PT3033.700S 2017-11-17T15:58:57.000+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 O O O O 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 H H H H H -0.278757 -0.267641 -0.246290 -0.255615 -0.618970 -0.614572 0.007161 -0.087072 -0.406889 -0.408517 -0.412248 -0.397350 -0.733353 -0.741452 0.277332 0.275017 0.228622 0.280318 0.198911 0.192821 0.183609 0.199942 0.244710 0.238054 0.237155 0.235537 0.214023 0.214485 0.236287 0.213218 0.263126 0.211779 0.330112 0.329827 0.329694 0.326985 0.00000 -14.02629 -10.05030 -10.04693 -9.95058 -9.94302 -9.90224 -9.89357 -9.88094 -9.88081 -9.86924 -9.86654 -1.00537 -1.00078 -0.92531 -0.92130 -0.84083 -0.83664 -0.74562 -0.69136 -0.66204 -0.64359 -0.60701 -0.56828 -0.54296 -0.53439 -0.53008 -0.50725 -0.50412 -0.48067 -0.46195 -0.46036 -0.42221 -0.40893 -0.40513 -0.39332 -0.38734 -0.38117 -0.37729 -0.37449 -0.36680 -0.35366 -0.34119 -0.32853 -0.32201 -0.31400 -0.30421 -0.29673 -0.29189 -0.28285 -0.27286 -0.26358 -0.25774 -0.24449 -0.24003 -0.23596 -0.23418 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22.35999 22.45992 22.56369 22.58608 22.61822 22.66376 22.68868 22.69973 22.71290 31.43872 31.43988 41.51482 41.52178 41.53659 41.54655 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79877 -18.79386 -18.74666 -18.74287 -14.03010 -14.02629 -10.05030 -10.04693 -9.95058 -9.94302 -9.90224 -9.89357 -9.88094 -9.88081 -9.86924 -9.86654 -1.00537 -1.00078 -0.92531 -0.92130 -0.84083 -0.83664 -0.74562 -0.69136 -0.66204 -0.64359 -0.60701 -0.56828 -0.54296 -0.53439 -0.53008 -0.50725 -0.50412 -0.48067 -0.46195 -0.46036 -0.42221 -0.40893 -0.40513 -0.39332 -0.38734 -0.38117 -0.37729 -0.37449 -0.36680 -0.35366 -0.34119 -0.32853 -0.32201 -0.31400 -0.30421 -0.29673 -0.29189 -0.28285 -0.27286 -0.26358 -0.25774 -0.24449 -0.24003 -0.23596 -0.23418 -0.22952 -0.22651 -0.00818 -0.00338 0.03242 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13237 0.85935 0.94725 0.89045 1.13812 1.15813 1.12598 0.34827 0.38248 0.31263 1.13236 0.85937 0.94636 0.88996 0.97178 1.27160 1.18180 0.16429 0.47066 0.40473 1.13251 0.85921 0.97211 0.85265 1.17615 1.08731 1.12219 0.42824 0.30018 0.35289 1.13251 0.85920 0.97184 0.85377 1.26318 1.07192 1.05001 0.43767 0.38511 0.26436 1.15906 0.83138 0.82263 0.71240 1.09663 1.00231 1.05896 0.38389 0.24388 0.30752 1.15907 0.83139 0.82284 0.71019 0.98102 1.17715 0.99935 0.20410 0.49993 0.23312 1.17436 0.81405 0.72097 0.60011 0.89196 0.84383 0.86768 0.09168 -0.01736 0.00983 1.17431 0.81401 0.72433 0.58828 0.85078 0.86425 0.91540 -0.00384 0.00163 0.16105 1.17430 0.81423 0.72283 0.63745 0.88538 0.89952 0.86966 0.11665 0.15045 0.12736 1.17430 0.81421 0.72260 0.63047 0.90615 0.88261 0.86227 0.17291 0.16108 0.07433 1.17442 0.81410 0.74386 0.65872 0.83845 0.79404 0.94673 0.09132 0.13319 0.18908 1.17441 0.81407 0.74213 0.66459 0.79750 0.93741 0.84868 0.07303 0.16798 0.13491 1.17425 0.81433 0.72360 0.69846 0.88655 0.89967 0.91621 0.17858 0.19677 0.23409 1.17424 0.81435 0.72220 0.70017 0.92287 0.92066 0.86301 0.22896 0.23587 0.14091 1.17456 0.81439 0.80354 0.13384 0.79642 0.85378 0.80456 0.12817 0.06988 0.12791 1.17457 0.81438 0.80442 0.13334 0.81188 0.78536 0.85598 0.11011 0.14260 0.07441 0.51579 0.29091 0.51354 0.22305 0.51546 0.29237 0.51556 0.27334 0.51511 0.29601 0.51562 0.28502 0.51146 0.23501 0.51640 0.24926 0.50906 0.25822 0.51404 0.24850 0.51264 0.28119 0.51124 0.27600 0.50927 0.25591 0.51056 0.28627 0.50980 0.23456 0.51109 0.27862 0.48738 0.17608 0.48785 0.17146 0.48731 0.17606 0.48828 0.17241 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 O O O O 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 H H H H H -0.295047 -0.292903 -0.283423 -0.289581 -0.618662 -0.618163 0.002880 -0.090180 -0.397835 -0.400935 -0.383909 -0.354713 -0.722508 -0.723233 0.292937 0.292971 0.193300 0.263410 0.192172 0.211102 0.188881 0.199352 0.253531 0.234335 0.232724 0.237464 0.206172 0.212767 0.234821 0.203168 0.255642 0.210290 0.336543 0.340687 0.336636 0.339307 0.00000 -1.96144838e-01 1.09299515e+00 4.98550398e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4986 2.7781 1.2672 3.0939 -85.1131 -89.8703 -98.4503 -8.1219 12.9545 6.8760 6.0314 1.2743 -7.3058 -8.1219 12.9545 6.8760 -16.9270 92.2968 -18.8270 -35.3770 104.8694 51.7539 -1.6364 34.5859 1.4486 -2.4515 -2698.5264 -1678.1908 -858.7044 -2.5068 350.5225 49.6161 -74.6544 249.4650 -36.7388 -670.1812 -670.6597 -414.8624 117.9279 70.2026 40.8672 0 -802.506619 3.33E-9 2.217E-5 4.4842313,0.9474176,-5.4316489,-6.0384327,9.631322,5.1121142 C01 [X(C10H20N2O4)] -0.1961448 1.0929951 0.4985504 @ 0.000011303 0.000022412 -0.000009148 -0.000016995 0.000040302 0.000018291 0.000019476 -0.000023040 0.000020294 -0.000015338 -0.000020977 -0.000017125 0.000014117 0.000018826 -0.000048884 -0.000052666 0.000016899 0.000030220 0.000025134 -0.000006999 0.000031261 -0.000044858 -0.000020418 0.000047614 -0.000003515 0.000013035 0.000003000 0.000013746 0.000016045 -0.000000873 0.000015239 -0.000001603 0.000024409 0.000061942 -0.000037417 0.000000000 0.000003620 -0.000020438 -0.000001266 -0.000009066 0.000008499 -0.000025662 0.000005120 -0.000070001 -0.000052523 -0.000018206 -0.000004094 -0.000058459 -0.000031109 -0.000001936 -0.000002465 -0.000009355 -0.000006608 -0.000014802 -0.000008046 -0.000005617 -0.000006253 -0.000004473 0.000025784 -0.000005875 -0.000012903 -0.000002529 0.000002855 -0.000006622 0.000004579 0.000013302 0.000006891 -0.000013655 0.000000030 -0.000003254 0.000006580 0.000006032 0.000011596 0.000009214 -0.000027545 0.000011177 -0.000004889 0.000005235 0.000001923 -0.000020759 0.000006344 0.000018792 0.000003066 -0.000005206 0.000028159 0.000007942 0.000014724 0.000015254 0.000018883 0.000009266 -0.000017788 0.000021458 -0.000003393 -0.000013861 -0.000016394 0.000004299 0.000000971 0.000035114 -0.000024696 -0.000029170 0.000003397 0.000018443 -0.000009327 0.000006593 0.000047303 0.000042092 -0.000001256 0.000001253 212.11799999999988 AuxInfo=1/0/N:13,14,9,10,11,12,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:36OOO1O1NNCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s2s8;s9;s10;s1s3s5;s2s4s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000213080 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H20N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.11799999999988 0 1 AuxInfo=1/0/N:13,14,9,10,11,12,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:36OOO1O1NNCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s2s8;s9;s10;s1s3s5;s2s4s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17130.inp" -scrdir="/scratch/" chk=000213080-Freq.chk nprocshared=4 mem=7GB #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 000213080 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 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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| 0.000336 0.000095 0.100172 0.028828 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.904574e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1203.9042186739 200 464 200 63 63 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 0 212.11799999999988 AuxInfo=1/0/N:13,14,9,10,11,12,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:36OOO1O1NNCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s2s8;s9;s10;s1s3s5;s2s4s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.231893 0.000000 2.363699 5.195735 0.000000 5.748117 2.367732 7.008705 0.000000 2.272893 5.653481 2.347813 7.596269 0.000000 6.494332 2.268134 7.248027 2.346342 7.827822 0.000000 3.891141 3.119802 4.313611 3.568967 5.789727 4.530441 0.000000 2.507095 2.485092 3.316828 3.754506 4.373868 4.507090 1.564907 0.000000 4.497031 3.971128 5.377307 3.553348 6.653624 5.200431 1.558224 2.604149 0.000000 4.456301 4.392503 4.079662 5.022017 6.045731 5.670713 1.557895 2.595917 2.565466 0.000000 1.491516 3.820868 2.777628 4.927516 3.641898 5.955766 2.573317 1.542039 3.058682 3.195701 0.000000 2.997978 1.487227 4.409932 2.817709 4.782874 3.646804 2.595777 1.541526 3.212875 3.961633 2.518667 0.000000 6.027791 4.818614 6.731409 3.787355 8.149227 5.430323 2.594778 3.955102 1.544837 3.229978 4.585357 4.422253 0.000000 4.756675 4.564888 3.717453 5.714521 5.831248 5.745885 2.621413 3.118834 3.977412 1.545628 3.864178 4.444258 4.606223 0.000000 1.409112 4.899114 1.257237 6.719934 1.377745 7.093758 4.515626 3.210358 5.410825 4.687964 2.448386 3.946191 6.882435 4.572433 0.000000 5.432671 1.407491 6.459396 1.257525 7.019721 1.378309 3.525404 3.439637 4.025966 4.875121 4.797969 2.464346 4.457382 5.234885 6.212495 0.000000 4.654368 2.665942 5.022847 2.957494 6.427141 3.609614 1.110917 2.152967 2.167941 2.158747 3.492184 2.703413 2.681948 2.831528 5.228704 2.786939 0.000000 2.663313 2.610018 2.759772 4.371986 4.001224 4.562926 2.173163 1.106329 3.531085 2.710073 2.147130 2.143605 4.747266 2.631464 2.873134 3.760509 2.512429 0.000000 4.365287 4.828170 5.192255 4.592671 6.515794 6.253973 2.191464 3.001923 1.110384 2.709593 2.902553 3.842871 2.183709 4.205393 5.254118 5.050381 3.076251 3.910986 0.000000 4.375456 3.649594 5.703706 2.974010 6.605484 4.925636 2.197296 2.700009 1.106788 3.512007 3.104055 2.775140 2.153979 4.798309 5.492597 3.624686 2.626198 3.757829 1.781103 0.000000 4.178372 5.094101 3.738807 5.752157 5.752187 6.603196 2.196277 2.901478 2.807398 1.109467 2.924138 4.377167 3.654088 2.177577 4.375937 5.689715 3.084710 3.105101 2.493607 3.738361 0.000000 5.506466 5.035646 5.153643 5.249309 7.149705 5.960529 2.167933 3.530426 2.727406 1.107497 4.170167 4.742159 2.824313 2.173719 5.787869 5.247666 2.470711 3.726408 2.911581 3.790307 1.767936 0.000000 2.116738 4.653575 2.463571 5.710545 3.880065 6.687420 2.748239 2.190166 3.255261 2.802873 1.102907 3.486470 4.678327 3.468352 2.566118 5.590040 3.785207 2.544082 2.832755 3.617176 2.206111 3.766008 0.000000 2.050020 4.183190 3.778288 4.834442 4.298474 6.243943 2.968900 2.212576 2.880453 3.802227 1.102412 2.738220 4.406070 4.742680 3.281609 4.961990 3.890445 3.084067 2.597303 2.660137 3.473195 4.617758 1.806896 0.000000 3.570820 2.114295 5.245800 2.332535 5.560272 3.846343 2.827089 2.213534 2.873993 4.339431 2.907808 1.104467 3.988665 5.117478 4.727267 2.497023 2.953457 3.085904 3.539255 2.106600 4.702304 4.962129 3.879272 2.702127 0.000000 2.572671 2.066902 4.239648 3.667293 4.078690 4.252004 3.546641 2.186152 4.164885 4.769522 2.685281 1.102577 5.463973 5.092590 3.514662 3.213222 3.744605 2.520761 4.634702 3.664631 5.050032 5.654871 3.734779 2.915178 1.807767 0.000000 6.473611 5.443374 6.808267 4.657757 8.480933 5.994626 2.868201 4.387366 2.212099 2.940072 5.001039 5.121251 1.105572 4.257309 7.152161 5.162794 2.963719 5.011239 2.577196 3.096105 3.364625 2.201557 4.868483 4.981315 4.862529 6.162885 0.000000 6.614091 5.633326 7.511245 4.317343 8.814737 6.211257 3.552749 4.772564 2.198581 4.185859 5.184145 5.119099 1.105685 5.631257 7.578219 5.187484 3.731486 5.664670 2.512693 2.498768 4.422746 3.760614 5.284425 4.790151 4.497647 6.104212 1.783430 0.000000 6.425595 4.412136 7.171675 3.065464 8.498704 4.607269 2.864911 4.153278 2.186040 3.703809 5.071231 4.335590 1.105446 4.861156 7.282915 3.776153 2.512808 4.869942 3.099813 2.485068 4.362302 3.314214 5.321517 4.954410 3.893732 5.421573 1.792709 1.785274 0.000000 5.274151 4.149746 4.402885 5.305396 6.315760 4.977761 2.829244 3.352295 4.265020 2.201315 4.438594 4.394113 4.718920 1.107147 5.143418 4.691909 2.593412 2.782482 4.743767 4.990697 3.105381 2.598049 4.272640 5.293358 5.100462 5.095761 4.424769 5.808294 4.718590 0.000000 4.046092 4.501113 2.706179 6.021269 4.831776 5.979221 2.992357 2.915276 4.409040 2.207768 3.450433 4.257255 5.314117 1.104381 3.632224 5.430014 3.352212 2.175099 4.544540 5.086734 2.496329 3.099519 3.062303 4.467576 5.076472 4.684445 5.108672 6.303324 5.596943 1.794569 0.000000 5.616594 5.653773 4.266495 6.710319 6.524029 6.702043 3.560880 4.172679 4.748734 2.192964 4.742886 5.539599 5.197280 1.105851 5.286247 6.265286 3.778896 3.691844 4.842803 5.673366 2.562798 2.447982 4.157665 5.602151 6.180738 6.175090 4.636903 6.177400 5.524494 1.786279 1.779074 0.000000 2.402763 5.728018 3.242616 7.571278 1.016965 7.912405 6.160829 4.669409 6.877153 6.625500 3.890690 4.792963 8.399904 6.558385 2.086913 7.056679 6.781530 4.465156 6.760122 6.667122 6.349059 7.719258 4.327539 4.331335 5.457062 3.935216 8.847692 8.990148 8.718703 6.992220 5.617185 7.328939 0.000000 3.219327 6.369455 2.605630 8.422154 1.015800 8.465523 6.495381 5.140925 7.464318 6.580040 4.491864 5.631252 8.927601 6.164388 2.066787 7.761568 7.098155 4.611055 7.316439 7.497123 6.281034 7.678698 4.582112 5.226317 6.475166 4.951357 9.178095 9.639297 9.275500 6.646948 5.097807 6.744338 1.767786 0.000000 6.484171 2.394199 7.017221 3.240872 7.548910 1.016928 4.853598 4.650417 5.760904 5.847063 6.108230 3.879917 6.116225 5.658586 6.903848 2.085957 3.965525 4.467679 6.762935 5.566588 6.784453 6.231501 6.811154 6.543549 4.326810 4.324834 6.588222 6.977488 5.366636 4.823398 5.778539 6.593453 7.682220 8.092021 0.000000 7.420584 3.215231 8.204192 2.603380 8.825569 1.015588 5.186240 5.356668 5.679931 6.307773 6.798579 4.503755 5.659124 6.456748 8.068497 2.067613 4.203028 5.485432 6.773168 5.392486 7.274230 6.448848 7.510690 7.007700 4.532598 5.155957 6.221140 6.355829 4.707964 5.646913 6.802892 7.355648 8.893165 9.475728 1.768479 0.000000 C10H20N2O4 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 0 212.11799999999988 AuxInfo=1/0/N:13,14,9,10,11,12,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:36OOO1O1NNCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s2s8;s9;s10;s1s3s5;s2s4s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6062705 0.3113937 0.2573155 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= 9316 NPrTT= 46756 LenC2= 8537 LenP2D= 27699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.66D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 197 197 197 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -802.047710504085 -801.898035234694 0.149675269391 -802.315457091190 -0.417421856496 -802.356279300425 -0.040822209236 -802.486880048016 -0.130600747590 -802.505449160324 -0.018569112309 -802.506284615235 -0.000835454911 -802.506388079564 -0.000103464329 -802.506392652895 -0.000004573332 -802.506529221520 -0.000136568624 -802.506529741371 -0.000000519852 -802.506529635042 0.000000106329 -802.506530064832 -0.000000429790 -802.506530088697 -0.000000023865 -802.506530089850 -0.000000001153 -802.506530089983 -0.000000000133 -802.506530089963 0.000000000020 -802.506530090 17 7.986754412246e+02 -4.284858759950e+03 1.479772569961e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 939524096 MDV= 737367689 LenX= 737367689 LenY= 737327248 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= 20100 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= 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085764. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.63D-15 1.00D-09 XBig12= 1.39D+02 4.43D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.63D-15 1.00D-09 XBig12= 4.81D+01 2.13D+00. 108 vectors produced by pass 2 Test12= 8.63D-15 1.00D-09 XBig12= 1.86D-01 5.87D-02. 108 vectors produced by pass 3 Test12= 8.63D-15 1.00D-09 XBig12= 8.24D-05 8.20D-04. 55 vectors produced by pass 4 Test12= 8.63D-15 1.00D-09 XBig12= 6.25D-09 1.37D-05. 3 vectors produced by pass 5 Test12= 8.63D-15 1.00D-09 XBig12= 6.63D-13 1.07D-07. 2 vectors produced by pass 6 Test12= 8.63D-15 1.00D-09 XBig12= 2.29D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 492 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.410 -9.113 127.420 3.331 -1.859 122.873 224.896 -15.220 202.993 11.710 -0.730 221.845 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2350.400S 2017-11-17T16:09:04.000+01:00 -18.79876 -18.79385 -18.74665 -18.74286 -14.03010 -14.02630 -10.05029 -10.04692 -9.95059 -9.94302 -9.90225 -9.89357 -9.88095 -9.88081 -9.86924 -9.86653 -1.00536 -1.00077 -0.92531 -0.92130 -0.84083 -0.83664 -0.74563 -0.69137 -0.66204 -0.64359 -0.60701 -0.56829 -0.54296 -0.53439 -0.53008 -0.50725 -0.50412 -0.48067 -0.46195 -0.46035 -0.42220 -0.40892 -0.40513 -0.39331 -0.38734 -0.38117 -0.37728 -0.37449 -0.36680 -0.35366 -0.34119 -0.32853 -0.32201 -0.31399 -0.30421 -0.29673 -0.29189 -0.28285 -0.27286 -0.26358 -0.25774 -0.24449 -0.24003 -0.23596 -0.23418 -0.22951 -0.22650 -0.00817 -0.00337 0.03243 0.04404 0.07113 0.07678 0.09101 0.09839 0.10324 0.10433 0.10988 0.11793 0.12285 0.12715 0.13716 0.14383 0.15078 0.15230 0.16237 0.16622 0.17340 0.17631 0.17837 0.18702 0.19483 0.20256 0.20529 0.21563 0.22031 0.22219 0.23069 0.24312 0.25548 0.25653 0.25972 0.26811 0.28613 0.29065 0.30438 0.30755 0.31148 0.31517 0.32481 0.33773 0.34085 0.34663 0.36298 0.36535 0.37164 0.38106 0.39140 0.39963 0.41008 0.43325 0.43368 0.44466 0.45528 0.46098 0.46476 0.47460 0.49030 0.49464 0.50376 0.51237 0.52094 0.53591 0.55421 0.56962 0.58586 0.60025 0.61074 0.62866 0.66851 0.71309 0.71728 0.74144 0.75945 0.78048 0.78540 0.80974 0.81346 0.82815 0.84498 0.87022 0.88228 0.90002 0.91350 0.92183 0.92847 0.93913 0.96781 0.97040 0.98564 1.01608 1.02492 1.04406 1.07005 1.08521 1.10860 1.10967 1.13161 1.13233 1.14206 1.16331 1.19615 1.20715 1.20895 1.23414 1.24783 1.26798 1.28194 1.32198 1.37428 1.39482 1.39842 1.41824 1.44902 1.66928 1.67442 1.74922 1.77609 22.34602 22.36000 22.45992 22.56369 22.58608 22.61822 22.66376 22.68868 22.69973 22.71291 31.43873 31.43988 41.51483 41.52180 41.53661 41.54656 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 O O O O 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 H H H H H -0.295177 -0.292949 -0.283460 -0.289647 -0.618630 -0.618233 0.003032 -0.090185 -0.397927 -0.401029 -0.383767 -0.354829 -0.722419 -0.723121 0.293021 0.293107 0.193275 0.263435 0.192206 0.211105 0.188880 0.199357 0.253468 0.234326 0.232731 0.237509 0.206166 0.212755 0.234806 0.203132 0.255601 0.210270 0.336537 0.340676 0.336668 0.339312 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N N C C C C C C C C C C -0.295177 -0.292949 -0.283460 -0.289647 0.058583 0.057747 0.196306 0.173250 0.005384 -0.012793 0.104027 0.115411 -0.068692 -0.054118 0.293021 0.293107 0.00000 4.27887095e-01 -1.09624522e+00 3.11383143e-01 1.54410315e+02 -9.11291895e+00 1.27420097e+02 3.33148031e+00 -1.85891106e+00 1.22873241e+02 -12.8641 -10.4948 -0.0008 -0.0003 0.0007 10.3915 19.5442 28.3598 35.6745 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 18.7138 28.2130 35.5399 47.1194 54.5028 57.2082 68.8057 84.0696 102.7611 147.8988 169.9216 194.6638 213.1570 226.6427 249.2584 284.2670 297.7459 311.2072 337.3530 390.3332 438.6560 455.4592 473.7592 489.9137 494.5346 515.6119 520.2181 527.0771 561.2391 615.7892 635.6701 697.3254 704.0013 727.7389 764.1330 790.5172 799.3357 825.7375 878.0734 908.9995 922.0779 991.2004 1000.8105 1012.0058 1026.8739 1038.9716 1049.5370 1055.9165 1057.9370 1062.8268 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