Gaussian 09 GINC-KIMIK2032 CBGUSER 000131358 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 410.2395127999998 0 1 AuxInfo=1/0/N:15,16,27,21,17,18,19,22,23,26,25,28,20,24,2,3,5,4,14,11,12,13,10,7,8,9,6,1/E:(1,2)(5,6)(8,9)(10,11)(15,16)(17,18)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.2,21.2,22.2,24.1,25.1,26.1/rA:33SFFFFOO1O1O1NN2N2N2N1CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;s6;;;s12;s13;;s15;s7s10s15;s8s10s16;;s1s11s19;s11;s2s19;s3s19;s6s9s21;s4s23;s5s22;s1s21;s12s25s26;s15;s15;s16;s16;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22401.inp" -scrdir="/scratch/" chk=000131358.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000131358 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 19 19 19 19 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 5 6 6 7 8 9 10 10 11 11 12 12 13 15 15 15 15 16 16 16 19 19 19 21 21 22 23 25 26 27 20 27 22 23 25 26 10 24 17 18 24 17 18 20 21 13 28 14 16 17 29 30 18 31 32 20 22 23 24 27 26 25 28 28 33 1.716 1.715 1.3411 1.3411 1.3403 1.3404 1.3816 1.3818 1.2213 1.2212 1.227 1.3586 1.3586 1.3145 1.3664 1.2504 1.3986 1.1413 1.5301 1.5048 1.0939 1.0939 1.5048 1.0939 1.0939 1.4439 1.3944 1.3944 1.4657 1.3627 1.3949 1.3949 1.3949 1.3949 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 10 6 6 17 20 13 16 16 16 17 17 29 15 15 15 18 18 31 7 7 10 8 8 10 20 20 22 1 1 11 11 11 24 2 2 19 3 3 19 6 6 9 4 4 23 5 5 22 1 1 21 12 12 25 1 6 10 10 10 11 12 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 27 24 17 18 18 21 28 17 29 30 29 30 30 18 31 32 31 32 32 10 15 15 10 16 16 22 23 23 11 19 19 24 27 27 19 26 26 19 25 25 9 21 21 23 28 28 22 28 28 21 33 33 25 26 26 89.1842 113.4832 121.607 121.6265 116.675 107.7704 112.8219 105.0742 111.3039 111.2739 109.7968 109.8161 109.4925 105.0708 111.2654 111.3076 109.8182 109.8005 109.4947 128.6176 124.8963 106.4836 128.6145 124.9005 106.4824 119.9695 119.9666 120.0639 116.4541 118.5976 124.9482 119.1958 118.043 122.7612 120.7644 119.2676 119.968 120.7514 119.2767 119.9719 122.9339 114.1583 122.9078 119.5885 120.4155 119.996 119.5912 120.4093 119.9995 108.5483 121.4903 129.9614 119.9936 120.0057 120.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A56 A57 12 12 13 13 14 14 1 1 -1 -2 180.3563 estimate D2E/DX2|estimate D2E/DX2 180.0112 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 27 27 20 20 24 24 10 10 6 6 18 18 6 6 17 17 21 21 20 20 13 13 17 17 17 29 29 29 30 30 30 16 16 29 29 30 30 15 15 31 31 32 32 22 22 23 23 20 20 23 23 20 20 22 22 11 11 27 27 11 11 24 24 2 2 19 19 3 3 19 19 4 4 23 23 5 5 22 22 1 1 1 1 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 20 20 27 27 10 10 24 24 17 17 17 17 18 18 18 18 20 20 21 21 28 28 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 26 26 26 26 25 25 25 25 28 28 28 28 28 28 28 28 11 19 21 33 17 18 9 21 7 15 7 15 8 16 8 16 1 19 24 27 25 26 18 31 32 18 31 32 18 31 32 7 10 7 10 7 10 8 10 8 10 8 10 1 11 1 11 2 26 2 26 3 25 3 25 6 9 6 9 1 33 1 33 5 28 5 28 4 28 4 28 12 26 12 26 12 25 12 25 -0.0009 179.9926 0.0001 -179.9952 90.0011 -93.5919 -0.046 -179.9955 0.8612 -178.5749 -175.7152 4.8486 -0.8567 178.5705 175.719 -4.8538 0.0013 -179.9917 179.9782 -0.0013 90.0347 -90.0004 -0.0078 -118.7955 118.7808 -118.792 122.4203 -0.0034 118.7839 -0.0039 -122.4276 177.9086 -2.6286 -62.2999 117.1629 58.1424 -122.3947 -177.9044 2.6414 -58.1491 122.3966 62.2997 -117.1546 90.0138 -89.9933 -90.0059 89.987 -0.0116 179.9942 -179.9918 0.0139 0.0163 -179.9986 179.9966 -0.0184 -0.0205 -179.9701 179.958 0.0084 0.0007 179.9954 -179.978 0.0167 0.0229 -179.997 -179.9828 -0.0026 -0.006 179.9968 -179.9913 0.0116 -0.0325 -179.9974 179.9646 -0.0003 0.0109 179.9758 -179.9691 -0.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 88173 LenC2= 12218 LenP2D= 37986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.56D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00528 0.00539 0.00717 0.01223 0.01388 0.01466 0.01595 0.01883 0.01932 0.01958 0.01971 0.02117 0.02152 0.02163 0.02174 0.02191 0.02236 0.02272 0.02356 0.02494 0.02683 0.03112 0.03657 0.03904 0.04014 0.04340 0.05391 0.05631 0.05648 0.08756 0.08798 0.08856 0.11199 0.11412 0.12264 0.15947 0.16002 0.20741 0.22643 0.23056 0.24160 0.24261 0.24791 0.24938 0.24961 0.24998 0.25007 0.25019 0.25040 0.25092 0.25258 0.25538 0.25547 0.25801 0.27105 0.28508 0.29208 0.30644 0.30979 0.31567 0.32989 0.34335 0.34354 0.34367 0.34369 0.35887 0.36126 0.38153 0.38534 0.40745 0.42169 0.43715 0.45279 0.46965 0.47462 0.48272 0.48710 0.49131 0.49859 0.50549 0.51912 0.52692 0.54731 0.55726 0.57066 0.57147 0.62263 0.78567 0.87601 0.92993 0.94755 1.33451 RFO step: Lambda=-6.68692044D-08. 1 2 0.00127369 0.00000086 0.00000047 0.00000004 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 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 3.56583 3.33641 2.61212 2.63947 2.62145 2.63847 2.68890 2.74138 2.35296 2.35315 2.34476 2.68916 2.68896 2.49884 2.63197 2.40555 2.65882 2.23170 2.93572 2.89608 2.08419 2.08499 2.89597 2.08490 2.08429 2.76431 2.69723 2.68760 2.78947 2.63605 2.65117 2.64572 2.68326 2.68307 2.05660 1.51798 1.94384 2.12577 2.12322 2.03419 1.97156 2.14164 1.85788 1.97079 1.97125 1.89317 1.89639 1.87217 1.85743 1.97179 1.97032 1.89698 1.89281 1.87231 2.19095 2.25539 1.83684 2.19007 2.25583 1.83729 2.12673 2.15231 2.00414 1.96223 2.13652 2.18444 2.14281 2.02038 2.12000 2.11975 2.03598 2.12746 2.08694 2.03931 2.15694 2.15240 1.91579 2.21499 2.08356 2.08551 2.11411 2.07836 2.06596 2.13887 1.95264 2.12068 2.20987 2.04159 2.21675 2.02485 3.37108 3.13698 -0.00078 3.13978 0.00108 3.14019 1.58155 -1.55747 -0.00725 3.13338 -0.04585 3.09635 3.09329 -0.04770 0.04444 -3.09895 -3.09470 0.04509 0.00025 -3.14027 -3.13856 0.00062 3.14156 -0.00058 -0.00410 -2.08448 2.07032 -2.07951 2.12329 -0.00510 2.07552 -0.00486 -2.13324 -3.11222 0.02874 -0.98670 2.15425 1.04312 -2.09911 3.11758 -0.02212 -1.03703 2.10645 0.99309 -2.14661 -3.10387 0.03656 0.04030 -3.10247 0.00733 -3.13693 -3.13663 0.00230 -0.00407 3.13678 3.13993 -0.00241 -0.00082 3.13976 -3.13987 0.00071 -0.00124 -3.14020 3.13797 -0.00098 -0.00220 3.13855 -3.14125 -0.00050 0.00043 3.14154 -3.14043 0.00068 0.00027 -3.14084 -3.14084 0.00123 -0.00162 3.13943 3.14081 -0.00132 -0.00006 0.00000 0.00001 0.00001 -0.00005 0.00004 0.00001 0.00006 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00004 0.00000 0.00001 -0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 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 0.00001 0.00000 0.00000 -0.00004 0.00004 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00005 -0.00001 0.00001 -0.00004 0.00001 0.00001 0.00006 -0.00001 -0.00002 -0.00003 0.00000 0.00002 0.00001 -0.00003 -0.00004 -0.00005 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00004 0.00000 -0.00001 -0.00006 0.00000 0.00000 0.00000 -0.00002 0.00012 -0.00001 -0.00007 0.00006 -0.00005 0.00003 0.00003 0.00001 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-0.00020 0.00030 0.00002 0.00048 0.00020 -0.00048 0.00008 0.00003 0.00001 -0.00006 0.00004 0.00001 0.00014 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00007 0.00002 -0.00002 -0.00007 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00006 -0.00001 -0.00007 0.00000 0.00001 -0.00005 0.00005 0.00002 -0.00001 -0.00001 0.00005 0.00004 0.00000 0.00001 -0.00001 -0.00009 0.00005 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00008 -0.00006 0.00011 -0.00012 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00011 0.00007 0.00004 0.00012 0.00004 -0.00016 -0.00004 0.00000 0.00003 -0.00006 0.00005 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00010 0.00010 -0.00001 0.00003 -0.00002 0.00005 -0.00004 -0.00001 -0.00009 0.00000 0.00008 0.00003 -0.00005 0.00002 -0.00011 -0.00118 0.00018 -0.00018 -0.00012 -0.00008 -0.00025 0.00039 -0.00025 -0.00016 0.00022 0.00043 -0.00040 -0.00018 -0.00077 -0.00038 -0.00016 0.00023 -0.00020 0.00018 0.00013 0.00011 -0.00008 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-0.00010 0.00009 0.00002 0.00012 0.00001 -0.00013 0.00000 0.00002 -0.00002 -0.00007 0.00006 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00008 0.00008 -0.00009 0.00014 -0.00005 0.00012 -0.00013 0.00001 -0.00008 0.00000 0.00008 -0.00008 0.00009 0.00000 -0.00010 -0.00138 0.00003 -0.00043 0.00008 -0.00009 -0.00032 0.00039 -0.00018 -0.00020 0.00062 0.00071 -0.00005 0.00003 -0.00105 -0.00072 -0.00037 -0.00005 -0.00014 0.00034 0.00023 0.00021 -0.00064 -0.00124 -0.00003 -0.00029 -0.00032 0.00009 -0.00017 -0.00019 0.00006 -0.00020 -0.00022 0.00009 0.00000 -0.00004 -0.00013 -0.00003 -0.00012 0.00039 0.00005 0.00062 0.00029 0.00063 0.00030 0.00177 0.00126 0.00184 0.00132 0.00042 0.00013 0.00036 0.00007 -0.00037 -0.00018 -0.00031 -0.00012 -0.00017 -0.00019 -0.00015 -0.00016 -0.00018 0.00000 -0.00021 -0.00002 -0.00024 -0.00036 0.00004 -0.00008 0.00017 0.00036 -0.00001 0.00017 -0.00052 0.00002 -0.00070 -0.00016 0.00060 0.00000 0.00072 0.00011 3.56538 3.33644 2.61214 2.63949 2.62136 2.63852 2.68892 2.74157 2.35294 2.35311 2.34472 2.68919 2.68900 2.49892 2.63196 2.40548 2.65871 2.23169 2.93572 2.89609 2.08420 2.08496 2.89600 2.08486 2.08432 2.76437 2.69724 2.68750 2.78949 2.63605 2.65109 2.64581 2.68329 2.68309 2.05659 1.51803 1.94381 2.12577 2.12323 2.03418 1.97144 2.14181 1.85788 1.97071 1.97133 1.89311 1.89642 1.87219 1.85744 1.97192 1.97019 1.89713 1.89263 1.87233 2.19096 2.25537 1.83685 2.19010 2.25581 1.83728 2.12663 2.15240 2.00415 1.96235 2.13652 2.18432 2.14281 2.02040 2.11997 2.11968 2.03604 2.12746 2.08694 2.03930 2.15695 2.15239 1.91571 2.21508 2.08347 2.08565 2.11407 2.07848 2.06583 2.13888 1.95256 2.12068 2.20994 2.04150 2.21683 2.02485 3.37098 3.13560 -0.00075 3.13935 0.00116 3.14010 1.58123 -1.55708 -0.00743 3.13318 -0.04523 3.09705 3.09324 -0.04766 0.04340 -3.09968 -3.09508 0.04504 0.00012 -3.13993 -3.13833 0.00083 3.14092 -0.00182 -0.00413 -2.08477 2.07000 -2.07942 2.12313 -0.00529 2.07559 -0.00505 -2.13347 -3.11212 0.02874 -0.98674 2.15412 1.04309 -2.09923 3.11797 -0.02207 -1.03641 2.10674 0.99372 -2.14632 -3.10209 0.03781 0.04213 -3.10115 0.00775 -3.13680 -3.13626 0.00237 -0.00443 3.13660 3.13962 -0.00253 -0.00099 3.13957 -3.14001 0.00055 -0.00143 -3.14020 3.13777 -0.00101 -0.00244 3.13819 -3.14120 -0.00058 0.00060 -3.14129 -3.14044 0.00086 -0.00025 -3.14082 -3.14154 0.00107 -0.00102 3.13943 3.14153 -0.00121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000013 0.006547 0.001274 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.295368e-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 3 4 5 6 6 7 8 9 10 10 11 11 12 12 13 15 15 15 15 16 16 16 19 19 19 21 21 22 23 25 26 27 20 27 22 23 25 26 10 24 17 18 24 17 18 20 21 13 28 14 16 17 29 30 18 31 32 20 22 23 24 27 26 25 28 28 33 1.887 1.7656 1.3823 1.3967 1.3872 1.3962 1.4229 1.4507 1.2451 1.2452 1.2408 1.423 1.4229 1.3223 1.3928 1.273 1.407 1.181 1.5535 1.5325 1.1029 1.1033 1.5325 1.1033 1.103 1.4628 1.4273 1.4222 1.4761 1.3949 1.4029 1.4001 1.4199 1.4198 1.0883 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 10 6 6 17 20 13 16 16 16 17 17 29 15 15 15 18 18 31 7 7 10 8 8 10 20 20 22 1 1 11 11 11 24 2 2 19 3 3 19 6 6 9 4 4 23 5 5 22 1 1 21 12 12 25 1 6 10 10 10 11 12 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 27 24 17 18 18 21 28 17 29 30 29 30 30 18 31 32 31 32 32 10 15 15 10 16 16 22 23 23 11 19 19 24 27 27 19 26 26 19 25 25 9 21 21 23 28 28 22 28 28 21 33 33 25 26 26 86.974 111.3738 121.7978 121.6514 116.5506 112.9619 122.707 106.4487 112.9181 112.9445 108.4706 108.655 107.2674 106.4231 112.9754 112.8912 108.6892 108.4501 107.2755 125.5324 129.2245 105.2432 125.4819 129.2494 105.2687 121.8527 123.3184 114.8287 112.4274 122.4133 125.1593 122.774 115.759 121.4669 121.4525 116.6531 121.8942 119.5727 116.8439 123.5834 123.3233 109.7668 126.9098 119.3795 119.4909 121.1297 119.0812 118.3705 122.5483 111.8778 121.506 126.616 116.9742 127.0103 116.0155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A56 12 13 14 1 -1 193.1485 -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 27 27 20 20 24 24 10 10 6 6 18 18 6 6 17 17 21 21 20 20 13 13 17 17 17 29 29 29 30 30 30 16 16 29 29 30 30 15 15 31 31 32 32 22 22 23 23 20 20 23 23 20 20 22 22 11 11 27 27 11 11 24 24 2 2 19 19 3 3 19 19 4 4 23 23 5 5 22 1 1 1 1 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 20 20 27 27 10 10 24 24 17 17 17 17 18 18 18 18 20 20 21 21 28 28 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 26 26 26 26 25 25 25 25 28 28 28 28 28 28 28 11 19 21 33 17 18 9 21 7 15 7 15 8 16 8 16 1 19 24 27 25 26 18 31 32 18 31 32 18 31 32 7 10 7 10 7 10 8 10 8 10 8 10 1 11 1 11 2 26 2 26 3 25 3 25 6 9 6 9 1 33 1 33 5 28 5 28 4 28 4 28 12 26 12 26 12 25 12 -0.0445 179.8961 0.0619 179.9197 90.616 -89.2364 -0.4152 179.5292 -2.6271 177.4077 177.2324 -2.7328 2.5463 -177.5568 -177.3135 2.5834 0.0144 -179.9243 -179.8262 0.0357 179.9979 -0.0332 -0.235 -119.432 118.6204 -119.1474 121.6556 -0.292 118.9188 -0.2782 -122.2257 -178.3168 1.6467 -56.534 123.4295 59.7663 -120.2702 178.6244 -1.2672 -59.4176 120.6908 56.8997 -122.992 -177.8384 2.0945 2.3088 -177.7583 0.4199 -179.7328 -179.7156 0.1317 -0.2329 179.724 179.9048 -0.1382 -0.0471 179.8949 -179.9012 0.0407 -0.0712 -179.9202 179.7927 -0.0564 -0.1261 179.8255 -179.9804 -0.0287 0.0247 -180.0029 -179.9333 0.0392 0.0154 -179.9569 -179.957 0.0706 -0.0929 179.8763 179.9551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 410.2395127999998 AuxInfo=1/0/N:15,16,27,21,17,18,19,22,23,26,25,28,20,24,2,3,5,4,14,11,12,13,10,7,8,9,6,1/E:(1,2)(5,6)(8,9)(10,11)(15,16)(17,18)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.2,21.2,22.2,24.1,25.1,26.1/rA:33SFFFFOO1O1O1NN2N2N2N1CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;s6;;;s12;s13;;s15;s7s10s15;s8s10s16;;s1s11s19;s11;s2s19;s3s19;s6s9s21;s4s23;s5s22;s1s21;s12s25s26;s15;s15;s16;s16;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.639182 0.000000 3.638744 4.755578 0.000000 5.752256 5.471060 2.712507 0.000000 5.752667 2.712449 5.471131 4.747130 0.000000 4.855743 5.635464 5.633877 7.845718 7.846638 0.000000 6.825471 8.239441 6.776951 9.076291 10.212571 2.853622 0.000000 6.870008 6.768347 8.225939 10.176032 9.040467 2.853950 4.609202 0.000000 4.542502 6.421029 6.419563 8.944153 8.945096 2.293145 3.610171 3.701826 0.000000 6.137250 6.904799 6.903019 9.107802 9.108901 1.381606 2.325598 2.325535 2.610268 0.000000 2.585037 3.438379 3.438056 5.594299 5.594393 2.698610 4.949088 4.952391 3.574201 4.079592 0.000000 6.626573 4.780118 4.780097 2.773176 2.773340 8.811894 10.626505 10.580529 10.041856 10.096974 6.474449 0.000000 6.947491 5.332614 5.332899 3.262953 3.262791 9.702997 11.544156 11.508522 10.736993 11.027201 7.222416 1.250397 0.000000 7.420656 6.026731 6.027062 4.011576 4.011470 10.584376 12.436546 12.409127 11.459449 11.931667 8.020070 2.391709 1.141323 0.000000 8.236888 9.195296 8.788944 11.012623 11.338722 3.627603 2.420486 3.593201 4.164653 2.295699 6.289689 12.186937 13.155658 14.082674 0.000000 8.249202 8.787797 9.190402 11.327330 11.003494 3.627757 3.593296 2.420483 4.191277 2.295754 6.290612 12.173736 13.145370 14.074718 1.530132 0.000000 6.910295 8.013128 7.292281 9.555824 10.115431 2.392070 1.221303 3.485833 3.231484 1.358571 4.929204 10.830440 11.771659 12.681591 1.504787 2.409008 0.000000 6.932461 7.289230 8.005370 10.096441 9.539359 2.392345 3.485945 1.221209 3.283184 1.358626 4.930923 10.807859 11.754169 12.668139 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0.72731 0.62758 0.88893 0.88189 0.95251 0.13456 0.05822 0.25836 1.17444 0.81410 0.79913 0.17725 0.91322 0.86685 0.75482 0.11779 0.05774 0.13890 1.17444 0.81411 0.79906 0.17817 0.91433 0.86490 0.75579 0.11858 0.05983 0.13940 1.17413 0.81384 0.74437 0.40671 0.90729 0.91312 0.86681 -0.02054 -0.04220 0.17332 1.17424 0.81383 0.75583 0.61692 0.93074 0.85350 0.86444 -0.02089 0.32147 0.07552 1.17425 0.81395 0.77178 0.29802 0.88870 0.86476 0.89414 -0.12324 0.20645 0.02833 1.17430 0.81387 0.77168 0.28033 0.89295 0.79207 0.87755 0.05329 0.03723 0.14082 1.17430 0.81387 0.77168 0.28043 0.89270 0.77912 0.89071 0.05335 0.04025 0.13782 1.17452 0.81370 0.81109 0.21997 0.93850 0.75212 0.79835 0.09030 0.14666 0.07856 1.17427 0.81391 0.77091 0.25988 0.89763 0.78664 0.88753 0.08352 0.03631 0.15565 1.17427 0.81391 0.77091 0.26003 0.89738 0.77328 0.90105 0.08369 0.03554 0.15634 1.17431 0.81402 0.75991 0.67201 0.86273 0.81235 0.98299 0.11794 0.25854 0.17942 1.17418 0.81399 0.75043 0.38638 0.85935 0.93957 0.85354 -0.01477 0.05204 0.20333 0.51015 0.21300 0.51080 0.21762 0.51078 0.21765 0.51019 0.21320 0.50071 0.17907 1.2676 -0.1286 2.0315 2.3980 -140.9655 -185.1152 -151.7311 0.9691 -11.5772 -1.6461 18.3051 -25.8446 7.5395 0.9691 -11.5772 -1.6461 323.9709 1.1829 -35.6859 -61.6027 8.7051 -104.4325 21.7724 0.6069 -5.3493 -2.9397 -14762.4362 -1696.4163 -1598.5794 37.1422 -377.4720 -13.0082 9.3111 -5.8032 3.5700 -3366.5116 -2945.2010 -555.2144 -13.8375 73.4270 5.1530 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 0 410.2395127999998 AuxInfo=1/0/N:15,16,27,21,17,18,19,22,23,26,25,28,20,24,2,3,5,4,14,11,12,13,10,7,8,9,6,1/E:(1,2)(5,6)(8,9)(10,11)(15,16)(17,18)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.2,21.2,22.2,24.1,25.1,26.1/rA:33SFFFFOO1O1O1NN2N2N2N1CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;s6;;;s12;s13;;s15;s7s10s15;s8s10s16;;s1s11s19;s11;s2s19;s3s19;s6s9s21;s4s23;s5s22;s1s21;s12s25s26;s15;s15;s16;s16;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.807435 0.000000 2.751076 4.879070 0.000000 5.392889 5.566210 2.711582 0.000000 6.662512 2.701683 5.559496 4.840986 0.000000 4.978729 4.201729 6.951760 8.827738 6.881074 0.000000 6.966333 6.101421 8.990484 10.812216 8.572137 2.903501 0.000000 6.918877 6.170611 8.898025 10.730928 8.613667 2.899531 4.715851 0.000000 4.691330 6.042184 7.262124 9.614317 8.726283 2.371015 3.644026 3.614926 0.000000 6.293707 5.405460 8.366394 10.239333 8.013637 1.422903 2.373795 2.373252 2.666537 0.000000 2.685712 2.724756 4.236580 6.162176 5.236326 2.727599 5.019677 4.991945 3.678506 4.149601 0.000000 6.962031 4.900299 4.789738 2.741413 2.932091 8.938886 10.784782 10.754388 10.330030 10.242112 6.652006 0.000000 7.973887 5.188577 5.977841 4.011373 2.716761 9.368505 11.106439 11.098394 10.973978 10.591028 7.318013 1.272962 0.000000 9.084073 5.918299 7.154135 5.155078 3.255417 10.116847 11.753265 11.759746 11.857830 11.267935 8.246345 2.437812 1.180965 0.000000 8.471363 7.445279 10.620815 12.472873 9.922607 3.722354 2.512449 3.693048 4.295374 2.349576 6.417704 12.333341 12.578065 13.157838 0.000000 8.457998 7.466035 10.595380 12.450716 9.936911 3.721848 3.693220 2.512736 4.285302 2.349843 6.411051 12.326493 12.578007 13.162316 1.553516 0.000000 7.117266 6.178609 9.214053 11.069475 8.717947 2.486682 1.245132 3.600808 3.321177 1.423042 5.051697 11.013954 11.320059 11.957051 1.532542 2.471920 0.000000 7.093771 6.214572 9.168350 11.029418 8.739773 2.484819 3.600958 1.245233 3.304655 1.422937 5.038101 10.999452 11.316820 11.961164 2.471458 1.532480 2.420746 0.000000 2.942709 2.450881 2.436056 3.735091 3.735758 5.094817 7.190298 7.159588 6.087290 6.505320 2.473079 4.324697 5.175164 6.230704 8.743652 8.736289 7.356896 7.342125 0.000000 1.886957 2.921249 2.915073 4.944373 4.938285 4.045473 6.213667 6.178195 4.696637 5.465311 1.322330 5.787252 6.619628 7.649587 7.725939 7.716955 6.337901 6.320588 1.462808 0.000000 2.626494 4.072211 4.926701 7.189819 6.627663 2.394118 4.577108 4.543719 2.432783 3.668790 1.392779 7.957858 8.678734 9.627370 5.864703 5.855711 4.548215 4.531311 3.670923 2.263926 0.000000 4.275981 1.382273 3.694576 4.185841 2.412843 5.140005 7.125371 7.136408 6.625807 6.461293 2.980706 3.801051 4.348434 5.267809 8.601772 8.606410 7.270470 7.276759 1.427312 2.526011 4.359805 0.000000 3.280979 3.693211 1.396747 2.406269 4.163690 6.458273 8.512714 8.450407 7.222538 7.877386 3.765864 3.708521 4.800452 5.954698 10.125294 10.108879 8.724024 8.693464 1.422218 2.539299 4.792653 2.400980 0.000000 4.045572 4.801670 6.399446 8.601080 7.487488 1.450674 3.502677 3.476851 1.240792 2.373538 2.518854 9.156515 9.763173 10.630387 4.473583 4.466134 3.258930 3.244886 4.977889 3.657443 1.476126 5.417853 6.195418 0.000000 4.672896 4.179007 2.382671 1.387213 3.687223 7.559046 9.554491 9.496002 8.529348 8.957202 4.958461 2.410013 3.600151 4.779286 11.173907 11.158634 9.785129 9.756512 2.487106 3.834967 6.097727 2.798973 1.400052 7.451856 0.000000 5.414294 2.370393 4.163284 3.687304 1.396217 6.461192 8.335301 8.341568 8.025988 7.733966 4.382599 2.529927 2.950162 3.872236 9.807947 9.811636 8.507719 8.511646 2.474155 3.816987 5.757684 1.402940 2.767554 6.813281 2.408439 0.000000 1.765554 5.045657 4.464811 7.014138 7.384757 3.713554 5.617700 5.574257 2.956076 4.866723 2.361006 8.250337 9.127677 10.164665 6.941064 6.928488 5.665138 5.643243 3.953900 2.515164 1.394938 4.994395 4.734736 2.504901 6.126126 6.325199 0.000000 5.630426 3.698970 3.701919 2.424845 2.418520 7.602861 9.515215 9.486933 8.930116 8.935116 5.253966 1.406989 2.352787 3.498973 11.069559 11.063248 9.728925 9.715475 2.920980 4.383764 6.551850 2.475373 2.455969 7.764555 1.419921 1.419818 6.858775 0.000000 8.863569 8.303025 11.160206 13.142601 10.832422 4.416195 2.834995 4.408951 4.452995 3.106745 7.039365 13.154388 13.454974 14.072787 1.102903 2.228056 2.153156 3.238162 9.423632 8.314862 6.319528 9.396070 10.770014 4.888962 11.879070 10.643515 7.247508 11.862056 0.000000 9.224130 7.686376 11.223577 12.914947 10.012266 4.376843 2.855132 4.417300 5.282228 3.087171 7.013783 12.561443 12.703089 13.197816 1.103329 2.228709 2.155864 3.237129 9.218145 8.321053 6.627295 8.922938 10.621538 5.316678 11.583851 10.041980 7.780699 11.357023 1.776553 0.000000 9.208289 7.722312 11.190033 12.886039 10.039187 4.379782 4.422226 2.854151 5.271240 3.090625 7.008200 12.555758 12.707879 13.209692 2.229053 1.103279 3.241403 2.156216 9.211552 8.311977 6.618125 8.934484 10.601422 5.309713 11.565381 10.052327 7.766036 11.352134 2.995409 2.414291 0.000000 8.839029 8.329144 11.118291 13.106120 10.850426 4.411893 4.404098 2.836952 4.432907 3.103847 7.025950 13.141416 13.452296 14.077030 2.227767 1.102961 3.234664 2.152878 9.409258 8.297773 6.302052 9.399485 10.742123 4.873807 11.853102 10.645880 7.223938 11.849726 2.412040 2.997801 1.776651 0.000000 2.511942 6.108500 5.259183 7.897757 8.472877 4.236120 5.862275 5.815515 2.815261 5.173418 3.398085 9.282030 10.188517 11.237169 7.051807 7.037370 5.883950 5.860092 5.013899 3.591969 2.222885 6.082030 5.698769 2.840883 7.098328 7.407161 1.088305 7.900221 7.205253 7.975649 7.957995 7.178219 0.000000 0.3006775 0.0717875 0.0612363 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= 273 273 273 273 273 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 88173 LenC2= 12093 LenP2D= 37427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.33D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 273 273 273 273 274 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1906.04901856509 -1903.69587780527 2.353140759828 -1904.97442800338 -1.278550198117 -1906.42019967033 -1.445771666949 -1906.14864591461 0.271553755721 -1906.52890654158 -0.380260626968 -1906.58574992904 -0.056843387461 -1906.59089377664 -0.005143847601 -1906.59272823157 -0.001834454926 -1906.59297386190 -0.000245630328 -1906.59299515618 -0.000021294289 -1906.59300505465 -0.000009898469 -1906.59307881687 -0.000073762218 -1906.59307829825 0.000000518618 -1906.59307776250 0.000000535750 -1906.59307970863 -0.000001946126 -1906.59308207048 -0.000002361852 -1906.59308233692 -0.000000266441 -1906.59308233960 -0.000000002675 -1906.59308233987 -0.000000000269 -1906.59308233995 -0.000000000080 -1906.59308233994 0.000000000008 -1906.59308234 22 1.901746030189e+03 -9.855725442441e+03 3.363687918707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288604 IEndB= 288604 NGot= 939524096 MDV= 939341235 LenX= 939341235 LenY= 939251990 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. 4.98706870e-01 -5.06111825e-02 7.99243502e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 9 9 9 9 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.028201746 -0.003677138 0.054908894 0.017866529 0.031798015 0.011808236 0.017879309 -0.033048186 0.007479924 -0.019402202 -0.032568111 -0.011149077 -0.019391265 0.033671313 -0.006723015 -0.033295549 0.002073380 -0.029813472 -0.024267066 -0.037673533 0.004435939 -0.024760006 0.037033541 0.007156448 0.027907630 -0.001153898 0.019517563 -0.025967475 -0.000963177 0.010120367 -0.010545518 0.000800645 -0.012256684 -0.007567271 0.002012685 -0.030391500 0.037416092 0.001888398 -0.028166312 -0.071728825 -0.003158806 0.047043922 0.011243432 0.006388249 -0.004801693 0.011278546 -0.005960959 -0.005397295 0.037751371 -0.019732621 -0.008170255 0.036995322 0.020932527 -0.006574592 -0.001351371 0.000078561 -0.001673864 -0.007186345 0.002276541 -0.033954228 0.038006098 0.001752884 -0.026980095 -0.016310982 -0.023323466 -0.012159430 -0.016218490 0.024799702 -0.008878886 -0.006846145 -0.001782159 0.026263094 0.018945455 0.017081255 0.007922389 0.018885051 -0.017969639 0.005539576 0.013996088 -0.001557010 0.023983795 0.012393609 -0.000102070 0.001588572 0.002033573 -0.006647954 0.001516711 0.001926569 -0.006505751 -0.002683016 0.001794746 0.006715139 -0.002185628 0.001953365 0.006569725 0.002006111 0.004767470 -0.000048079 0.000667501 0.071728825 0.020458474 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1906.65414881781 -1906.65445512881 -0.000306310997 -1906.65445706112 -0.000001932315 -1906.65446165885 -0.000004597723 -1906.65440323250 0.000058426343 -1906.65446813929 -0.000064906782 -1906.65446524980 0.000002889481 -1906.65446592057 -0.000000670767 -1906.65446895535 -0.000003034775 -1906.65446904787 -0.000000092523 -1906.65446904816 -0.000000000290 -1906.65446904810 0.000000000063 -1906.65446905 12 1.899229973734e+03 -9.744920510992e+03 3.310425389721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288604 IEndB= 288604 NGot= 939524096 MDV= 939341235 LenX= 939341235 LenY= 939251990 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V -88.166107 -24.333873 -24.332980 -24.325726 -24.319037 -18.868515 -18.799184 -18.776381 -18.776308 -14.206507 -14.128259 -14.117649 -14.114836 -14.051335 -10.066510 -10.054330 -10.053926 -10.051374 -10.050666 -10.039725 -10.039706 -10.034127 -10.020685 -10.001382 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6.428561 6.499265 13.835352 13.874698 13.870068 29.789749 57.408109 57.408756 57.410196 57.407189 57.405019 57.413067 57.401753 57.402010 57.400894 57.399256 57.393438 57.376072 57.390175 57.383347 80.096911 80.074578 80.059877 80.050410 80.067913 105.845790 105.842366 105.844846 105.841323 135.439470 135.435000 135.434604 135.428835 495.290097 1.899229973734D+03 PT15384.200S Fri Jul 7 10:27:01 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S F F F F O O O O N N N N N C C C C C C C C C C C C C C H H H H H 0.433600 -0.118527 -0.118545 -0.122172 -0.122189 -0.150399 -0.165523 -0.164708 -0.199890 -0.051043 0.110058 -0.057207 -0.002020 -0.002708 -0.518367 -0.517741 0.185767 0.181388 0.063157 -0.385605 0.182851 0.165916 0.165764 0.176228 0.133752 0.133579 -0.634229 -0.018035 0.276853 0.271587 0.271574 0.276618 0.320213 0.00000 -18.86851 -18.79918 -18.77638 -18.77631 -14.20651 -14.12826 -14.11765 -14.11484 -14.05134 -10.06651 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96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74114 1.22720 0.97965 1.00557 1.11025 0.84835 1.79295 1.80303 1.79730 0.21078 0.20988 0.21041 0.63979 0.75985 0.69148 0.32560 0.74689 0.53870 1.13102 0.86124 1.03344 0.91568 1.21744 1.37844 1.31299 0.37232 0.47538 0.41981 1.13100 0.86128 1.02909 0.92111 1.42904 1.35079 1.13240 0.48491 0.46914 0.35017 1.13101 0.86127 1.03117 0.91714 1.19577 1.38787 1.32743 0.37178 0.48127 0.43355 1.13100 0.86128 1.02932 0.92054 1.42605 1.35434 1.13075 0.48372 0.47040 0.35229 1.13265 0.85887 0.97552 0.95019 0.96979 1.26806 1.09614 0.24437 0.40672 0.26841 1.13255 0.85912 0.98154 0.84889 1.24495 1.04581 1.07909 0.39091 0.23127 0.36560 1.13255 0.85912 0.98146 0.84912 1.23800 1.10776 1.02415 0.38474 0.29550 0.30800 1.13256 0.85910 0.98154 0.85290 1.13553 1.05614 1.17821 0.25448 0.36801 0.37216 1.15942 0.83077 0.85116 0.68012 0.86106 1.03442 1.10860 0.12674 0.13884 0.33526 1.15976 0.83023 0.89027 0.75817 0.91743 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-3.64590243e-02 1.15770866e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1762 -0.0927 0.2943 1.2160 -140.1472 -171.5556 -162.5788 5.3576 -8.6899 -6.9334 17.9467 -13.4617 -4.4849 5.3576 -8.6899 -6.9334 290.0363 46.2986 -52.8431 -62.3464 79.8611 -138.6488 45.6732 13.8465 -20.8888 -66.6356 -14391.2924 -1240.2496 -2935.1450 222.1890 -629.8941 -181.4646 472.9510 -77.4142 491.7012 -3081.7759 -3309.9638 -691.9122 90.3348 3.4314 36.4954 0 -1906.654469 8.555E-9 2.716E-5 13.3429099,-10.0084802,-3.3344297,3.983277,-6.4607581,-5.1548216 C01 [X(C14H5F4N5O4S1)] 0.4627507 -0.036459 0.1157709 @ -0.000015533 0.000024299 -0.000059545 0.000013290 -0.000007043 0.000004656 -0.000002143 -0.000017554 0.000005812 0.000046568 0.000005809 -0.000017260 -0.000013809 0.000020454 -0.000030375 -0.000005951 0.000007714 -0.000030087 0.000001691 0.000012485 -0.000005588 0.000006453 -0.000012757 -0.000025223 -0.000010651 0.000005916 -0.000012842 -0.000016881 0.000018523 -0.000033772 0.000013819 -0.000001683 -0.000028927 0.000048567 -0.000038895 -0.000010163 -0.000027502 0.000056353 0.000008934 0.000014030 -0.000034855 0.000004534 0.000000448 0.000009953 -0.000012931 -0.000001483 0.000013387 -0.000033864 0.000004360 -0.000022242 0.000013316 -0.000002982 0.000018427 0.000056811 -0.000050316 -0.000022683 0.000035835 0.000026573 -0.000015958 0.000075534 -0.000020067 0.000014911 -0.000011674 -0.000026313 0.000008858 -0.000019052 0.000055798 0.000015767 -0.000022466 0.000023605 -0.000031890 0.000073372 -0.000090746 -0.000001294 0.000024037 0.000046289 -0.000033745 0.000050063 0.000004175 -0.000016682 0.000003174 -0.000029567 0.000037552 -0.000045399 0.000001583 -0.000000389 0.000008149 0.000002859 -0.000001373 0.000007389 0.000007485 -0.000001350 0.000013263 -0.000000022 -0.000006009 0.000014930 -0.000003627 -0.000004007 -0.000000644 410.2395127999998 AuxInfo=1/0/N:15,16,27,21,17,18,19,22,23,26,25,28,20,24,2,3,5,4,14,11,12,13,10,7,8,9,6,1/E:(1,2)(5,6)(8,9)(10,11)(15,16)(17,18)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.2,21.2,22.2,24.1,25.1,26.1/rA:33SFFFFOO1O1O1NN2N2N2N1CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;s6;;;s12;s13;;s15;s7s10s15;s8s10s16;;s1s11s19;s11;s2s19;s3s19;s6s9s21;s4s23;s5s22;s1s21;s12s25s26;s15;s15;s16;s16;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000131358 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H5F4N5O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 410.2395127999998 0 1 AuxInfo=1/0/N:15,16,27,21,17,18,19,22,23,26,25,28,20,24,2,3,5,4,14,11,12,13,10,7,8,9,6,1/E:(1,2)(5,6)(8,9)(10,11)(15,16)(17,18)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.2,21.2,22.2,24.1,25.1,26.1/rA:33SFFFFOO1O1O1NN2N2N2N1CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;s6;;;s12;s13;;s15;s7s10s15;s8s10s16;;s1s11s19;s11;s2s19;s3s19;s6s9s21;s4s23;s5s22;s1s21;s12s25s26;s15;s15;s16;s16;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13413.inp" -scrdir="/scratch/" chk=000131358-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 000131358 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 19 19 19 19 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000032 0.086712 0.029795 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.398272e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2628.6106543834 298 704 298 104 104 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 410.2395127999998 AuxInfo=1/0/N:15,16,27,21,17,18,19,22,23,26,25,28,20,24,2,3,5,4,14,11,12,13,10,7,8,9,6,1/E:(1,2)(5,6)(8,9)(10,11)(15,16)(17,18)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.2,21.2,22.2,24.1,25.1,26.1/rA:33SFFFFOO1O1O1NN2N2N2N1CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;s6;;;s12;s13;;s15;s7s10s15;s8s10s16;;s1s11s19;s11;s2s19;s3s19;s6s9s21;s4s23;s5s22;s1s21;s12s25s26;s15;s15;s16;s16;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.807435 0.000000 2.751076 4.879070 0.000000 5.392889 5.566210 2.711582 0.000000 6.662512 2.701683 5.559496 4.840986 0.000000 4.978728 4.201729 6.951760 8.827738 6.881074 0.000000 6.966333 6.101421 8.990484 10.812217 8.572137 2.903501 0.000000 6.918877 6.170611 8.898025 10.730929 8.613667 2.899532 4.715851 0.000000 4.691330 6.042184 7.262124 9.614317 8.726284 2.371015 3.644027 3.614926 0.000000 6.293706 5.405460 8.366394 10.239333 8.013637 1.422903 2.373794 2.373252 2.666537 0.000000 2.685712 2.724756 4.236580 6.162176 5.236326 2.727599 5.019677 4.991946 3.678507 4.149601 0.000000 6.962031 4.900298 4.789738 2.741413 2.932091 8.938885 10.784781 10.754388 10.330029 10.242111 6.652005 0.000000 7.973887 5.188577 5.977841 4.011373 2.716761 9.368505 11.106439 11.098394 10.973979 10.591029 7.318013 1.272962 0.000000 9.084073 5.918299 7.154136 5.155078 3.255416 10.116847 11.753265 11.759746 11.857830 11.267936 8.246345 2.437813 1.180966 0.000000 8.471363 7.445280 10.620814 12.472873 9.922608 3.722354 2.512448 3.693048 4.295374 2.349576 6.417704 12.333341 12.578065 13.157838 0.000000 8.457998 7.466035 10.595380 12.450717 9.936911 3.721849 3.693220 2.512737 4.285302 2.349843 6.411051 12.326494 12.578008 13.162317 1.553516 0.000000 7.117266 6.178610 9.214053 11.069475 8.717948 2.486682 1.245132 3.600808 3.321177 1.423042 5.051697 11.013954 11.320060 11.957051 1.532541 2.471919 0.000000 7.093771 6.214573 9.168350 11.029419 8.739774 2.484820 3.600958 1.245233 3.304655 1.422938 5.038102 10.999452 11.316821 11.961164 2.471458 1.532480 2.420746 0.000000 2.942709 2.450881 2.436056 3.735091 3.735758 5.094817 7.190298 7.159588 6.087290 6.505320 2.473079 4.324696 5.175164 6.230704 8.743652 8.736289 7.356897 7.342126 0.000000 1.886957 2.921249 2.915073 4.944374 4.938285 4.045473 6.213668 6.178196 4.696637 5.465311 1.322330 5.787252 6.619628 7.649587 7.725939 7.716956 6.337901 6.320588 1.462808 0.000000 2.626494 4.072211 4.926701 7.189819 6.627662 2.394118 4.577108 4.543720 2.432784 3.668790 1.392779 7.957857 8.678734 9.627370 5.864703 5.855712 4.548215 4.531312 3.670922 2.263926 0.000000 4.275980 1.382273 3.694576 4.185842 2.412844 5.140004 7.125371 7.136408 6.625807 6.461292 2.980705 3.801052 4.348434 5.267810 8.601771 8.606410 7.270469 7.276759 1.427312 2.526011 4.359804 0.000000 3.280979 3.693211 1.396747 2.406270 4.163689 6.458273 8.512714 8.450407 7.222538 7.877386 3.765863 3.708521 4.800451 5.954698 10.125294 10.108880 8.724024 8.693464 1.422218 2.539299 4.792652 2.400979 0.000000 4.045572 4.801670 6.399446 8.601080 7.487488 1.450674 3.502678 3.476851 1.240793 2.373538 2.518855 9.156515 9.763173 10.630387 4.473583 4.466134 3.258930 3.244887 4.977889 3.657443 1.476126 5.417852 6.195417 0.000000 4.672896 4.179007 2.382671 1.387213 3.687223 7.559046 9.554492 9.496002 8.529348 8.957201 4.958460 2.410013 3.600151 4.779286 11.173907 11.158635 9.785129 9.756513 2.487106 3.834967 6.097726 2.798973 1.400052 7.451856 0.000000 5.414294 2.370392 4.163284 3.687305 1.396217 6.461192 8.335300 8.341568 8.025988 7.733965 4.382598 2.529927 2.950163 3.872237 9.807946 9.811636 8.507718 8.511646 2.474154 3.816986 5.757683 1.402940 2.767553 6.813280 2.408439 0.000000 1.765554 5.045657 4.464810 7.014138 7.384757 3.713554 5.617700 5.574258 2.956077 4.866722 2.361006 8.250337 9.127677 10.164665 6.941064 6.928488 5.665138 5.643244 3.953900 2.515164 1.394938 4.994394 4.734736 2.504900 6.126126 6.325198 0.000000 5.630426 3.698969 3.701919 2.424846 2.418520 7.602861 9.515215 9.486933 8.930116 8.935116 5.253966 1.406988 2.352787 3.498973 11.069559 11.063248 9.728925 9.715475 2.920980 4.383764 6.551850 2.475373 2.455969 7.764555 1.419921 1.419818 6.858775 0.000000 8.863570 8.303026 11.160206 13.142602 10.832422 4.416195 2.834995 4.408951 4.452995 3.106745 7.039366 13.154388 13.454975 14.072788 1.102904 2.228056 2.153156 3.238162 9.423633 8.314863 6.319529 9.396070 10.770014 4.888962 11.879070 10.643514 7.247508 11.862056 0.000000 9.224130 7.686376 11.223576 12.914947 10.012266 4.376842 2.855132 4.417299 5.282227 3.087171 7.013783 12.561442 12.703088 13.197816 1.103328 2.228708 2.155863 3.237129 9.218145 8.321053 6.627294 8.922937 10.621537 5.316678 11.583851 10.041979 7.780699 11.357022 1.776553 0.000000 9.208289 7.722312 11.190032 12.886039 10.039187 4.379782 4.422226 2.854151 5.271239 3.090626 7.008200 12.555757 12.707879 13.209692 2.229054 1.103279 3.241402 2.156215 9.211551 8.311977 6.618125 8.934483 10.601422 5.309713 11.565381 10.052326 7.766036 11.352134 2.995409 2.414291 0.000000 8.839029 8.329145 11.118291 13.106121 10.850426 4.411893 4.404098 2.836952 4.432906 3.103847 7.025950 13.141416 13.452296 14.077030 2.227768 1.102961 3.234664 2.152878 9.409258 8.297773 6.302052 9.399485 10.742123 4.873808 11.853102 10.645880 7.223938 11.849726 2.412039 2.997801 1.776651 0.000000 2.511942 6.108500 5.259182 7.897757 8.472877 4.236120 5.862274 5.815515 2.815261 5.173417 3.398086 9.282029 10.188517 11.237169 7.051807 7.037369 5.883950 5.860093 5.013898 3.591969 2.222885 6.082030 5.698769 2.840883 7.098328 7.407161 1.088304 7.900221 7.205252 7.975648 7.957995 7.178219 0.000000 C14H5F4N5O4S 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 0 410.2395127999998 AuxInfo=1/0/N:15,16,27,21,17,18,19,22,23,26,25,28,20,24,2,3,5,4,14,11,12,13,10,7,8,9,6,1/E:(1,2)(5,6)(8,9)(10,11)(15,16)(17,18)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.2,21.2,22.2,24.1,25.1,26.1/rA:33SFFFFOO1O1O1NN2N2N2N1CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;s6;;;s12;s13;;s15;s7s10s15;s8s10s16;;s1s11s19;s11;s2s19;s3s19;s6s9s21;s4s23;s5s22;s1s21;s12s25s26;s15;s15;s16;s16;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3006775 0.0717875 0.0612363 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= 16653 NPrTT= 88173 LenC2= 12093 LenP2D= 37427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.33D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 272 272 273 273 273 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1906.11716262098 -1903.67470451462 2.442458106362 -1904.92498372675 -1.250279212136 -1904.22037224133 0.704611485421 -1906.57366312280 -2.353290881468 -1906.51980167881 0.053861443985 -1906.47425829582 0.045543382994 -1906.64973679337 -0.175478497553 -1906.65372824725 -0.003991453882 -1906.65430935781 -0.000581110558 -1906.65438898397 -0.000079626154 -1906.65440667513 -0.000017691167 -1906.65441136687 -0.000004691736 -1906.65441400422 -0.000002637351 -1906.65441063308 0.000003371135 -1906.65441033437 0.000000298717 -1906.65441471114 -0.000004376777 -1906.65441928952 -0.000004578378 -1906.65441966036 -0.000000370834 -1906.65441966516 -0.000000004803 -1906.65441966575 -0.000000000588 -1906.65441966578 -0.000000000031 -1906.65441966579 -0.000000000010 -1906.65441967 23 1.899230114578e+03 -9.744920890048e+03 3.310425701420e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289084 IEndB= 289084 NGot= 939524096 MDV= 939340755 LenX= 939340755 LenY= 939251510 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523464 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= 600000000 NMat= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 1.11D+03 2.46D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 8.89D+02 6.38D+00. 99 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 5.08D+00 3.75D-01. 99 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 1.12D-02 1.02D-02. 98 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 1.01D-05 2.68D-04. 49 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 2.57D-09 3.14D-06. 3 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 4.10D-13 6.41D-08. 2 vectors produced by pass 7 Test12= 2.02D-14 1.00D-09 XBig12= 1.17D-15 4.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 548 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.036 -53.874 268.903 1.388 0.312 127.294 713.702 -142.816 689.128 4.382 2.790 248.749 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3908.200S 2017-07-16T14:29:04.000+02:00 -88.16609 -24.33388 -24.33299 -24.32573 -24.31904 -18.86852 -18.79917 -18.77638 -18.77631 -14.20651 -14.12826 -14.11766 -14.11483 -14.05133 -10.06651 -10.05434 -10.05392 -10.05138 -10.05066 -10.03972 -10.03971 -10.03413 -10.02067 -10.00138 -9.99313 -9.98055 -9.94292 -9.94285 -7.76678 -5.78819 -5.78378 -5.77916 -1.17061 -1.16865 -1.15556 -1.15214 -1.09509 -1.07283 -1.00117 -0.98173 -0.97423 -0.96398 -0.93774 -0.86721 -0.86452 -0.79125 -0.77874 -0.75119 -0.74438 -0.73046 -0.68837 -0.65961 -0.63487 -0.62326 -0.60320 -0.59137 -0.58547 -0.56981 -0.54801 -0.52710 -0.51802 -0.50636 -0.50538 -0.50188 -0.49148 -0.48701 -0.47473 -0.47285 -0.46483 -0.46220 -0.44858 -0.44047 -0.43845 -0.42661 -0.42488 -0.41782 -0.41629 -0.41375 -0.41350 -0.40062 -0.39481 -0.39220 -0.38773 -0.38354 -0.37579 -0.37511 -0.37082 -0.36633 -0.36012 -0.35952 -0.35797 -0.33139 -0.32132 -0.31049 -0.30381 -0.29589 -0.27685 -0.27401 -0.26660 -0.26359 -0.25486 -0.25090 -0.23888 -0.22813 -0.13921 -0.12519 -0.11709 -0.09040 -0.08323 -0.08182 -0.07094 -0.04751 -0.03426 -0.03356 -0.02356 -0.01652 0.01781 0.02261 0.02562 0.06065 0.06639 0.06838 0.08126 0.08590 0.09877 0.10384 0.10753 0.12506 0.12923 0.13811 0.13972 0.14428 0.16689 0.19196 0.19347 0.20336 0.20389 0.20410 0.21060 0.21533 0.21948 0.22926 0.22952 0.23805 0.24258 0.24306 0.24882 0.25780 0.26218 0.26905 0.27993 0.28395 0.28918 0.29864 0.30362 0.30498 0.31541 0.32020 0.32539 0.32727 0.33264 0.33450 0.33508 0.34312 0.34400 0.34847 0.35417 0.35934 0.35996 0.36873 0.37289 0.37467 0.38102 0.39013 0.40074 0.40444 0.41467 0.41976 0.43456 0.45509 0.45699 0.45970 0.47059 0.47504 0.48350 0.49214 0.49577 0.49752 0.50543 0.52132 0.52348 0.52787 0.53973 0.54988 0.55929 0.56074 0.56629 0.57911 0.58584 0.59340 0.60407 0.61090 0.61955 0.63366 0.65486 0.67067 0.67303 0.68713 0.69001 0.71772 0.72473 0.74924 0.77221 0.78479 0.79281 0.80892 0.82332 0.82707 0.83087 0.83579 0.85737 0.86155 0.86991 0.87370 0.89628 0.90937 0.91063 0.91335 0.92156 0.92484 0.92893 0.94773 0.96531 0.98544 0.98719 1.00039 1.01273 1.01495 1.03220 1.03262 1.04735 1.05698 1.09324 1.09670 1.10280 1.11688 1.14179 1.15376 1.16186 1.19268 1.20828 1.23823 1.30564 1.32405 1.37716 1.38134 1.44645 1.46137 1.61613 1.65972 1.67163 1.72631 1.81513 1.89458 1.91429 1.98825 5.04437 5.09493 5.21558 7.39956 22.17682 22.32311 22.32959 22.42278 22.44614 22.46928 22.51973 22.53517 22.54838 22.59924 22.62060 22.62448 22.63633 22.69940 31.13448 31.40436 31.46196 31.49111 31.50872 41.48593 41.49811 41.52170 41.52409 52.90585 52.93589 52.94975 52.98274 191.65912 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S F F F F O O O O N N N N N C C C C C C C C C C C C C C H H H H H 0.360939 -0.117764 -0.158932 -0.138252 -0.159678 -0.170665 -0.179684 -0.180339 -0.190535 -0.126299 0.056389 -0.003002 0.027145 -0.009224 -0.501319 -0.501360 0.220922 0.222016 0.365238 -0.370741 0.247460 0.050571 0.107396 0.170312 0.081430 0.185629 -0.623137 -0.055310 0.270038 0.270224 0.270123 0.270193 0.310216 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 22 23 24 25 26 27 28 S F F F F O O O O N N N N N C C C C C C C C C C C C C C 0.360939 -0.117764 -0.158932 -0.138252 -0.159678 -0.170665 -0.179684 -0.180339 -0.190535 -0.126299 0.056389 -0.003002 0.027145 -0.009224 0.038943 0.038956 0.220922 0.222016 0.365238 -0.370741 0.247460 0.050571 0.107396 0.170312 0.081430 0.185629 -0.312921 -0.055310 0.00000 -4.60651018e-01 1.28389737e-01 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