Gaussian 09 GINC-KIMIK2065 CBGUSER 000073452 EM64L-G09RevD.01 7-Jun-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 284.13759999999985 0 1 AuxInfo=1/0/N:14,21,20,19,18,17,16,13,15,12,11,10,9,8,7,6,4,5,3,2,1/CRV:2.3,3.3,6.3,7.3,13.2,14.2/rA:41OOOOOOON2N2CCCCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2s10;s3s10;s4;s13;s5s13;s8s11;s9s14;s6s12;s7s15;s9s16;s8s17;s10;s11;s12;s13;s14;s14;s15;s18;s18;s19;s19;s20;s21;s1;s2;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20321.inp" -scrdir="/scratch/" chk=000073452.chk nprocshared=4 mem=3GB #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 000073452 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 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 18 18 19 19 20 21 10 35 11 36 12 37 13 38 15 39 18 40 19 41 16 21 17 20 11 12 22 16 23 18 24 14 15 25 17 26 27 19 28 20 21 29 30 31 32 33 34 1.43 0.9725 1.4259 0.9726 1.4286 0.9725 1.4317 0.9721 1.4296 0.9726 1.4242 0.9725 1.4246 0.9725 1.3355 1.3478 1.3478 1.3478 1.5433 1.5402 1.0973 1.5158 1.0954 1.5279 1.0959 1.5456 1.5378 1.0971 1.4887 1.0973 1.0975 1.5261 1.0957 1.3641 1.3775 1.0914 1.0946 1.0931 1.0946 1.0826 1.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 A65 A66 A67 A68 A69 10 11 12 13 15 18 19 16 17 1 1 1 11 11 12 2 2 2 10 10 16 3 3 3 10 10 18 4 4 4 14 14 15 13 13 13 17 17 26 5 5 5 13 13 19 8 8 11 9 9 14 6 6 6 12 12 29 7 7 7 15 15 31 9 9 16 8 8 17 1 2 3 4 5 6 7 8 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 21 21 16 16 20 20 17 17 1 1 1 12 12 12 22 22 22 1 1 1 11 11 11 22 22 22 2 2 10 10 23 23 3 3 3 10 10 10 24 24 24 4 4 4 15 15 15 25 25 25 4 4 4 14 14 14 25 25 25 13 13 26 26 27 27 5 5 5 13 13 13 28 28 28 8 8 11 11 9 9 14 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 18 18 18 19 19 19 16 16 21 21 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 11 12 22 10 16 23 10 18 24 14 15 25 13 19 28 12 29 30 15 31 32 11 20 17 34 14 21 16 33 2 16 23 2 16 23 2 16 23 3 18 24 3 18 24 3 18 24 8 20 8 20 8 20 6 29 30 6 29 30 6 29 30 17 26 27 17 26 27 17 26 27 5 19 28 5 19 28 5 19 28 9 21 9 21 9 21 7 31 32 7 31 32 7 31 32 9 33 9 33 8 34 8 34 -179.8607 -55.0305 62.3863 53.8018 176.821 -65.0583 58.7672 -178.5376 -60.9628 61.966 -173.8246 -57.2404 -59.7036 63.789 -178.1712 -58.0128 -179.9991 63.1227 -58.4378 -179.8208 63.0112 -179.944 -0.0162 0.0194 179.8727 -179.9649 -0.0093 0.0126 -179.978 -56.2907 -176.9504 59.3187 -178.0708 61.2695 -62.4614 58.3495 -62.3102 173.9589 56.1768 -64.1568 173.1297 177.7788 57.4452 -65.2683 -58.4129 -178.7465 58.54 -64.1754 115.8934 58.1432 -121.788 -178.454 1.6149 60.5871 179.034 -57.8271 -178.7959 -60.349 62.79 -55.1797 63.2673 -173.5938 -76.1951 161.9844 44.8605 163.6534 41.8328 -75.291 40.351 -81.4695 161.4066 64.2334 -56.858 -179.6437 -175.9232 62.9854 -59.8002 -51.2967 -172.3881 64.8263 90.0054 -89.9509 -147.7698 32.2739 -32.0228 148.0209 60.0004 178.8459 -58.4205 -178.7419 -59.8965 62.8371 -55.8248 63.0206 -174.2458 0.0003 179.9902 179.926 -0.0841 -0.0072 -179.8502 179.9471 0.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 246 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 11400 LenP2D= 35770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.28D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00190 0.00369 0.00434 0.00505 0.00569 0.00594 0.00660 0.01195 0.01302 0.01369 0.01439 0.01449 0.01686 0.01736 0.01928 0.01990 0.02428 0.02436 0.02528 0.02754 0.03151 0.03855 0.03892 0.03947 0.04182 0.04484 0.04899 0.04924 0.05079 0.05313 0.05543 0.05651 0.05723 0.05762 0.05846 0.06079 0.06135 0.07815 0.08014 0.08024 0.08572 0.08589 0.09256 0.11417 0.11619 0.13208 0.13768 0.13864 0.15370 0.15918 0.16015 0.16113 0.16178 0.16244 0.16338 0.16893 0.17128 0.17693 0.17714 0.18143 0.18226 0.19445 0.19716 0.20173 0.20803 0.21315 0.22196 0.22220 0.22546 0.23133 0.23928 0.24730 0.25471 0.26660 0.28706 0.29133 0.29474 0.29799 0.30136 0.31433 0.32722 0.33192 0.33909 0.33916 0.33973 0.34161 0.34183 0.34324 0.34337 0.34460 0.34524 0.34830 0.35065 0.35580 0.36149 0.39590 0.40963 0.41121 0.41836 0.42135 0.43757 0.45209 0.45728 0.50693 0.50945 0.51676 0.52768 0.52820 0.52871 0.52905 0.53192 0.53579 0.54573 0.55938 0.57412 0.62750 RFO step: Lambda=-1.75704568D-07. 1 2 3 0.00199915 0.00000230 0.00000000 0.00000084 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.78343 1.88133 2.75949 1.88125 2.83661 1.86835 2.78222 1.91517 2.79272 1.88959 2.76226 1.87751 2.76430 1.88370 2.58718 2.57337 2.60075 2.57437 2.93548 2.92248 2.10256 2.86533 2.09994 2.90533 2.08594 2.92794 2.91550 2.10209 2.86688 2.09063 2.09424 2.92027 2.08760 2.67892 2.68177 2.08091 2.09832 2.08700 2.09945 2.06102 2.06949 1.85843 1.85225 1.92077 1.83510 1.83144 1.85521 1.83818 2.04816 2.06817 1.80579 1.90615 1.90466 2.04274 1.89810 1.90149 1.89412 1.87820 1.91835 1.98486 1.88621 1.90179 1.85029 1.83017 1.92551 2.01124 1.93378 1.90856 1.92909 1.83585 1.90825 1.99566 1.90430 1.88830 1.95851 1.92705 1.88856 1.91627 1.89876 1.87225 1.88434 1.88261 1.84061 2.00329 1.93265 1.91231 2.04563 2.11008 2.12721 2.05212 2.08356 2.14744 1.92491 1.84669 1.94365 1.91258 1.91925 1.91544 1.90583 1.84628 1.94364 1.94765 1.91047 1.90964 2.11679 2.06792 2.09847 2.13947 2.03498 2.10873 -2.87378 -0.68611 1.39085 0.73916 2.89420 -1.32020 1.61065 -2.53716 -0.48399 0.87998 3.04240 -1.21654 -0.63686 1.53735 -2.70352 -0.89707 -2.96402 1.23882 -0.72235 -2.82060 1.38946 -3.12608 -0.00891 -0.00587 3.12996 3.12549 -0.00457 -0.00994 3.12949 -0.85812 -2.94773 1.22155 -2.95499 1.23859 -0.87532 1.16509 -0.92452 -3.03843 0.82544 -1.19013 2.91468 2.86830 0.85273 -1.32565 -1.25350 3.01411 0.83574 3.12811 0.01120 -1.05647 2.10980 1.04871 -2.06820 0.93719 2.96333 -1.21299 2.96424 -1.29280 0.81407 -1.12750 0.89864 3.00551 -1.11307 3.02619 0.98202 3.10273 0.95880 -1.08536 0.98582 -1.15811 3.08091 0.84037 -1.25970 2.84720 2.95992 0.85985 -1.31644 -1.19755 2.98557 0.80928 0.62838 -2.52520 2.77838 -0.37520 -1.46076 1.66884 0.88211 2.91693 -1.24979 2.98313 -1.26524 0.85123 -1.11311 0.92171 3.03818 0.01732 -3.12207 3.13333 -0.00606 0.01297 -3.12262 -3.11643 0.03117 0.00000 0.00002 -0.00002 -0.00006 0.00002 -0.00002 0.00009 -0.00006 0.00002 0.00001 -0.00004 0.00000 -0.00003 0.00003 0.00004 0.00001 0.00002 0.00005 -0.00003 0.00001 0.00001 0.00009 -0.00003 0.00001 0.00001 0.00006 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00005 0.00001 -0.00007 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00005 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00005 0.00003 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00005 -0.00001 -0.00002 -0.00004 0.00002 0.00000 0.00008 -0.00002 -0.00003 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00003 0.00008 -0.00002 -0.00006 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 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-0.00015 -0.00025 -0.00027 -0.00016 -0.00074 -0.00075 -0.00068 -0.00077 -0.00078 -0.00071 -0.00065 -0.00066 -0.00059 0.00086 0.00126 0.00081 0.00122 0.00088 0.00128 -0.00005 -0.00003 0.00000 -0.00004 -0.00002 0.00001 -0.00026 -0.00024 -0.00021 -0.00006 -0.00026 -0.00046 -0.00066 -0.00014 -0.00021 -0.00055 -0.00062 0.00002 0.00008 -0.00007 -0.00011 0.00003 -0.00007 0.00019 -0.00013 0.00002 0.00001 -0.00011 -0.00001 -0.00008 0.00005 -0.00001 0.00008 0.00010 0.00000 -0.00019 0.00007 -0.00001 0.00028 -0.00007 0.00007 0.00005 0.00010 0.00003 -0.00010 -0.00021 -0.00003 0.00002 0.00017 0.00001 -0.00010 -0.00006 -0.00004 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00009 0.00020 0.00000 0.00036 0.00008 -0.00006 -0.00021 -0.00009 -0.00010 0.00025 -0.00013 0.00002 -0.00008 -0.00002 -0.00002 0.00011 -0.00013 -0.00001 -0.00030 0.00033 0.00000 -0.00015 0.00016 -0.00005 0.00012 -0.00015 0.00008 -0.00001 -0.00004 -0.00006 -0.00023 0.00026 0.00006 0.00003 -0.00003 -0.00031 0.00001 0.00027 0.00003 -0.00004 -0.00006 0.00024 0.00007 -0.00029 0.00010 0.00008 0.00005 -0.00013 0.00005 0.00001 -0.00005 -0.00001 0.00007 -0.00003 -0.00018 0.00008 0.00006 -0.00004 0.00002 -0.00001 -0.00002 -0.00003 0.00008 0.00009 -0.00018 0.00010 0.00006 -0.00013 0.00007 0.00085 0.00083 0.00073 0.00021 -0.00018 -0.00025 0.00075 0.00089 0.00105 -0.00052 -0.00083 -0.00081 0.00066 0.00069 0.00089 0.00008 0.00026 0.00016 0.00035 0.00037 0.00028 0.00055 0.00034 0.00028 0.00053 0.00084 0.00032 0.00028 0.00039 0.00043 0.00071 0.00067 0.00046 0.00074 0.00070 0.00057 0.00085 0.00081 -0.00068 -0.00084 -0.00091 -0.00051 -0.00067 -0.00074 -0.00061 -0.00077 -0.00084 0.00066 0.00087 0.00051 0.00072 0.00074 0.00095 0.00017 0.00014 0.00015 0.00015 0.00012 0.00014 0.00010 0.00008 0.00009 -0.00044 -0.00046 -0.00030 -0.00023 -0.00025 -0.00009 -0.00035 -0.00037 -0.00020 -0.00108 -0.00102 -0.00098 -0.00126 -0.00120 -0.00115 -0.00103 -0.00097 -0.00092 0.00116 0.00169 0.00115 0.00169 0.00135 0.00189 0.00015 0.00014 0.00021 0.00010 0.00009 0.00016 -0.00015 -0.00016 -0.00009 -0.00064 -0.00075 -0.00086 -0.00097 -0.00062 -0.00088 -0.00117 -0.00143 2.78344 1.88141 2.75942 1.88114 2.83664 1.86829 2.78241 1.91504 2.79274 1.88960 2.76215 1.87749 2.76422 1.88375 2.58717 2.57346 2.60086 2.57436 2.93530 2.92255 2.10255 2.86561 2.09988 2.90541 2.08599 2.92804 2.91552 2.10200 2.86667 2.09060 2.09425 2.92044 2.08761 2.67881 2.68171 2.08087 2.09834 2.08698 2.09947 2.06102 2.06949 1.85834 1.85245 1.92078 1.83546 1.83151 1.85516 1.83797 2.04807 2.06807 1.80604 1.90602 1.90468 2.04266 1.89809 1.90146 1.89423 1.87807 1.91834 1.98456 1.88654 1.90179 1.85013 1.83033 1.92546 2.01136 1.93362 1.90864 1.92908 1.83581 1.90820 1.99542 1.90457 1.88836 1.95854 1.92702 1.88824 1.91628 1.89903 1.87228 1.88430 1.88255 1.84085 2.00337 1.93236 1.91241 2.04572 2.11012 2.12707 2.05217 2.08357 2.14739 1.92490 1.84676 1.94362 1.91240 1.91933 1.91550 1.90580 1.84630 1.94362 1.94763 1.91045 1.90971 2.11687 2.06774 2.09857 2.13953 2.03485 2.10880 -2.87293 -0.68529 1.39159 0.73937 2.89402 -1.32046 1.61140 -2.53627 -0.48294 0.87946 3.04157 -1.21734 -0.63620 1.53804 -2.70263 -0.89699 -2.96377 1.23898 -0.72200 -2.82023 1.38974 -3.12553 -0.00857 -0.00559 3.13049 3.12633 -0.00425 -0.00966 3.12988 -0.85769 -2.94701 1.22222 -2.95453 1.23934 -0.87462 1.16565 -0.92367 -3.03762 0.82476 -1.19097 2.91376 2.86779 0.85206 -1.32639 -1.25411 3.01335 0.83489 3.12877 0.01207 -1.05596 2.11053 1.04945 -2.06725 0.93736 2.96347 -1.21283 2.96439 -1.29268 0.81420 -1.12739 0.89872 3.00560 -1.11351 3.02573 0.98172 3.10250 0.95856 -1.08545 0.98547 -1.15848 3.08070 0.83929 -1.26072 2.84622 2.95866 0.85866 -1.31759 -1.19858 2.98460 0.80836 0.62954 -2.52350 2.77953 -0.37351 -1.45941 1.67073 0.88226 2.91707 -1.24958 2.98323 -1.26514 0.85139 -1.11326 0.92156 3.03809 0.01668 -3.12282 3.13248 -0.00703 0.01235 -3.12350 -3.11760 0.02974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000022 0.008398 0.001999 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.541047e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 18 18 19 19 20 21 10 35 11 36 12 37 13 38 15 39 18 40 19 41 16 21 17 20 11 12 22 16 23 18 24 14 15 25 17 26 27 19 28 20 21 29 30 31 32 33 34 1.4729 0.9956 1.4603 0.9955 1.5011 0.9887 1.4723 1.0135 1.4778 0.9999 1.4617 0.9935 1.4628 0.9968 1.3691 1.3618 1.3763 1.3623 1.5534 1.5465 1.1126 1.5163 1.1112 1.5374 1.1038 1.5494 1.5428 1.1124 1.5171 1.1063 1.1082 1.5453 1.1047 1.4176 1.4191 1.1012 1.1104 1.1044 1.111 1.0906 1.0951 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 10 11 12 13 15 18 19 16 17 1 1 1 11 11 12 2 2 2 10 10 16 3 3 3 10 10 18 4 4 4 14 14 15 13 13 13 17 17 26 5 5 5 13 13 19 8 8 11 9 9 14 6 6 6 12 12 29 7 7 7 15 15 31 9 9 16 8 8 17 1 2 3 4 5 6 7 8 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 35 36 37 38 39 40 41 21 20 11 12 22 12 22 22 10 16 23 16 23 23 10 18 24 18 24 24 14 15 25 15 25 25 17 26 27 26 27 27 13 19 28 19 28 28 11 20 20 14 21 21 12 29 30 29 30 30 15 31 32 31 32 32 16 33 33 17 34 34 106.48 106.126 110.0523 105.1432 104.9335 106.2958 105.3202 117.3509 118.4972 103.4641 109.2144 109.1292 117.0405 108.7533 108.9471 108.5253 107.6132 109.9134 113.724 108.0721 108.9645 106.0135 104.8612 110.3234 115.2355 110.7972 109.3522 110.5286 105.1865 109.3349 114.3426 109.1086 108.1914 112.2144 110.4116 108.2063 109.794 108.7911 107.272 107.9648 107.8657 105.4591 114.7802 110.7327 109.5676 117.2062 120.8985 121.8799 117.5778 119.3794 123.0392 110.2892 105.8074 111.3628 109.5828 109.9649 109.7465 109.1961 105.784 111.3622 111.5918 109.4621 109.4142 121.283 118.4833 120.2335 122.5824 116.5956 120.8211 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 21 21 16 16 20 20 17 17 1 1 1 12 12 12 22 22 22 1 1 1 11 11 11 22 22 22 2 2 10 10 23 23 3 3 3 10 10 10 24 24 24 4 4 4 15 15 15 25 25 25 4 4 4 14 14 14 25 25 25 13 13 26 26 27 27 5 5 5 13 13 13 28 28 28 8 8 11 11 9 9 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 18 18 18 19 19 19 16 16 21 21 17 17 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 11 12 22 10 16 23 10 18 24 14 15 25 13 19 28 12 29 30 15 31 32 11 20 17 34 14 21 16 33 2 16 23 2 16 23 2 16 23 3 18 24 3 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179.5266 -0.3474 0.7432 -178.9127 -178.5583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 284.13759999999985 AuxInfo=1/0/N:14,21,20,19,18,17,16,13,15,12,11,10,9,8,7,6,4,5,3,2,1/CRV:2.3,3.3,6.3,7.3,13.2,14.2/rA:41OOOOOOON2N2CCCCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2s10;s3s10;s4;s13;s5s13;s8s11;s9s14;s6s12;s7s15;s9s16;s8s17;s10;s11;s12;s13;s14;s14;s15;s18;s18;s19;s19;s20;s21;s1;s2;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.810544 0.000000 2.778944 4.862436 0.000000 8.429557 7.533638 7.469462 0.000000 10.295171 9.501454 8.993679 2.842840 0.000000 4.260935 5.724935 2.794885 6.626683 8.681956 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6.096623 5.798968 2.838591 4.751174 2.275056 9.504504 8.263701 8.035918 10.973261 4.075899 3.677807 10.265976 10.468211 6.533444 6.031032 2.747072 5.116142 0.000000 7.660815 5.524175 8.599634 1.013464 3.613294 9.066584 5.198374 4.598030 1.819419 6.557330 5.534477 7.326113 1.993567 2.540401 3.264584 4.218714 2.524124 7.979551 3.920583 2.974254 3.906524 6.255941 6.139862 6.873876 2.403908 3.588038 2.816891 4.128448 7.349410 8.482507 4.389340 3.497659 3.244272 4.699783 8.454344 6.488989 8.614597 0.000000 10.579658 8.376836 11.405889 2.024279 0.999927 11.568474 3.336920 7.126641 4.626496 9.450170 8.365750 10.084494 2.386957 3.842562 1.986329 7.001721 4.775448 10.596315 2.807870 5.851617 6.129785 9.185389 8.823557 9.530685 2.745699 4.448876 4.047236 2.837448 9.831040 11.152416 3.812689 2.759672 6.100124 6.572219 11.379602 9.351848 11.398683 2.967046 0.000000 4.235566 6.136767 2.238864 10.367823 12.377849 0.993533 13.010763 5.083795 7.802098 3.951901 4.920692 2.538172 9.941979 8.687206 11.231783 5.585352 7.447826 1.984628 11.619547 6.984472 6.144705 4.619070 4.645211 2.928858 9.856888 8.621501 8.975236 11.325194 2.860854 2.436580 11.076654 11.581494 7.563015 6.115222 3.781225 5.985669 2.842191 9.606685 12.200060 0.000000 12.488503 10.580124 12.823261 4.136331 2.168889 12.858096 0.996810 8.625420 6.550888 11.201684 10.325928 11.569899 3.880427 4.810650 2.437396 8.846548 6.211904 12.120503 1.975842 7.900369 7.386457 10.855168 10.800469 10.812152 4.513766 4.984716 4.646234 2.773084 11.357130 12.851995 2.846016 2.485274 8.363163 7.466295 13.175204 11.555596 12.671973 5.136379 2.784242 13.476381 0.000000 0.7561497 0.0964511 0.0897781 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= 234 234 234 235 235 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 11008 LenP2D= 34624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.39D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 233 233 234 235 235 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1103.53373045485 -1103.66461191081 -0.130881455957 -1103.88585238693 -0.221240476122 -1103.90503976598 -0.019187379049 -1103.90878939230 -0.003749626319 -1103.90908793835 -0.000298546051 -1103.90913160316 -0.000043664805 -1103.90913925852 -0.000007655362 -1103.90919994733 -0.000060688806 -1103.90920236419 -0.000002416865 -1103.90920168144 0.000000682753 -1103.90920258548 -0.000000904046 -1103.90920259557 -0.000000010089 -1103.90920259621 -0.000000000633 -1103.90920259626 -0.000000000058 -1103.90920259629 -0.000000000027 -1103.90920260 16 1.100662202757e+03 -6.111469069765e+03 2.144483304120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 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. 1.42866867e+00 -3.66800290e-01 7.54557492e-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 34 35 36 37 38 39 40 41 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019593997 0.019410150 -0.019938501 -0.010361330 0.024858891 0.009194872 0.026364329 -0.018790193 0.003960753 -0.017746007 -0.020607948 -0.014612955 -0.012734031 -0.013103605 0.022528215 -0.018177410 -0.019866984 -0.017635461 -0.025066496 0.021051019 0.003782494 -0.004326317 0.002410995 0.022618718 -0.006636248 -0.007316821 -0.017387562 -0.014085552 -0.006251648 0.001704940 0.002327576 -0.007545638 0.001669393 -0.014993102 0.024899173 -0.017926649 0.002738844 0.015124550 0.005224151 -0.011010400 0.009330457 0.007140961 0.018199767 0.011959728 -0.014978927 0.057044763 0.003184321 0.006224564 -0.030202034 -0.001621863 -0.009897801 0.007358592 -0.001009867 0.007756147 0.004707437 0.001846105 -0.003775056 -0.017996547 -0.008097790 -0.029129754 0.014842432 0.007757909 0.028303040 -0.015812639 0.004213484 0.006580835 -0.000713759 -0.013698341 -0.008873438 -0.011103918 0.003212166 -0.005302641 0.002912300 0.001843576 0.013203801 -0.002384614 0.003689863 0.005740149 -0.003318295 -0.003126856 -0.003951557 -0.000961317 0.002343356 0.003762395 -0.004736278 0.003462331 -0.001856417 0.009751248 0.011442436 0.001506486 -0.000765915 0.005820341 -0.000803618 0.011891108 -0.004974680 -0.009400238 0.006327114 -0.000804419 -0.005727323 -0.006239442 0.001595575 0.005459996 0.010045524 -0.011146674 0.007795243 0.018216563 0.002033009 0.002998042 -0.004189707 -0.001861016 0.017646583 0.014093959 -0.002911036 -0.010716076 0.006008100 -0.013539514 -0.013171865 0.005484748 -0.010871132 0.011470738 -0.004347042 -0.014343410 0.008813320 0.057044763 0.013179185 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1103.96069561149 -1103.96072303360 -0.000027422104 -1103.96072209963 0.000000933963 -1103.96072352105 -0.000001421411 -1103.96072352539 -0.000000004341 -1103.96072353357 -0.000000008183 -1103.96072353431 -0.000000000738 -1103.96072353432 -0.000000000012 -1103.96072353433 -0.000000000009 -1103.96072353 9 1.099024352650e+03 -6.028733321030e+03 2.104270343718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808289 -18.786844 -18.778249 -18.760660 -18.755210 -18.752874 -18.738288 -14.054756 -14.050920 -9.990950 -9.988094 -9.985825 -9.985324 -9.981921 -9.977845 -9.975066 -9.966402 -9.952597 -9.952016 -9.934338 -9.933077 -0.981749 -0.962586 -0.945545 -0.940409 -0.935037 -0.926619 -0.916143 -0.898233 -0.869543 -0.769059 -0.738540 -0.714775 -0.682083 -0.653780 -0.634584 -0.620522 -0.595867 -0.580832 -0.555919 -0.534674 -0.518051 -0.510094 -0.486737 -0.482579 -0.470077 -0.468196 -0.455954 -0.447933 -0.438357 -0.434761 -0.431732 -0.415115 -0.409770 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13230 0.85953 0.93699 0.92571 0.97493 1.34363 1.13095 0.24691 0.52758 0.41404 1.13232 0.85949 0.94077 0.92811 1.10789 1.21070 1.12845 0.34372 0.43278 0.39604 1.13235 0.85952 0.93899 0.92756 1.10211 1.18629 1.14659 0.40063 0.42498 0.37924 1.13230 0.85955 0.93455 0.92587 1.12266 1.07466 1.25292 0.37291 0.35444 0.48384 1.13235 0.85948 0.94360 0.92218 1.17366 1.19627 1.06528 0.44836 0.40155 0.33607 1.13236 0.85947 0.94788 0.90745 1.18444 1.17719 1.07327 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0.81424 0.74258 0.60145 0.72549 0.93728 0.92921 0.05909 0.17563 0.17417 1.17440 0.81402 0.76969 0.52828 0.85688 0.82999 0.90032 0.13094 0.20754 0.20582 1.17438 0.81408 0.76635 0.52240 0.86515 0.84496 0.88721 0.15469 0.21343 0.22558 0.51455 0.25977 0.51097 0.24793 0.51253 0.21853 0.51469 0.26708 0.50922 0.26245 0.50506 0.23705 0.51664 0.24430 0.51365 0.24370 0.51162 0.28197 0.51810 0.27751 0.51203 0.27785 0.50776 0.18336 0.51449 0.22669 0.46767 0.15167 0.46861 0.14295 0.48321 0.15121 0.45194 0.15166 0.46768 0.15794 0.48103 0.16992 0.47601 0.16924 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 37 38 39 40 41 O O O O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.492566 -0.480264 -0.498255 -0.513695 -0.478801 -0.440292 -0.447758 -0.016832 -0.145187 -0.110908 -0.137086 -0.181329 -0.087355 -0.558840 -0.130032 0.173006 0.375469 -0.329433 -0.333532 -0.417887 -0.468235 0.225676 0.241107 0.268944 0.218230 0.228332 0.257895 0.239070 0.242658 0.206415 0.204393 0.210117 0.308885 0.258826 0.380664 0.388438 0.365579 0.396397 0.374384 0.349047 0.354753 0.00000 2.54608694e+00 5.68529260e-01 8.61206216e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4715 1.4451 2.1890 6.9828 -167.8543 -131.9802 -126.3216 18.0075 6.8994 7.0129 -25.8023 10.0719 15.7305 18.0075 6.8994 7.0129 445.3994 74.6989 53.5146 -25.6937 61.0933 -4.5077 49.8449 34.2129 -8.0077 56.0614 -14501.3542 -891.2241 -1140.3572 736.3115 238.8353 601.4444 293.5328 -261.3409 235.2439 -2293.5036 -2313.2503 -354.0095 100.7544 -195.1360 210.8427 0 -1103.9607235 5.19E-9 3.461E-5 -19.1833931,7.4881857,11.6952074,13.3881354,5.1295462,5.2138847 C01 [X(C12H20N2O7)] 2.5460869 0.5685293 0.8612062 @ -0.000002855 0.000001918 0.000006533 0.000060758 -0.000004035 0.000018406 0.000017166 0.000037412 0.000011217 0.000059327 0.000057676 -0.000057681 0.000009507 0.000042374 -0.000012080 -0.000008702 0.000017867 -0.000035255 0.000025397 0.000000927 0.000042720 0.000010509 -0.000044024 0.000036700 -0.000010765 0.000025867 -0.000003792 -0.000045105 0.000010664 -0.000040110 0.000134755 -0.000025963 -0.000046482 -0.000004647 -0.000048436 -0.000011584 -0.000028958 -0.000078773 0.000018262 0.000071463 -0.000049373 0.000022223 0.000001742 -0.000046774 -0.000006366 -0.000130549 0.000074757 0.000008873 -0.000064773 0.000020379 -0.000000676 0.000007785 -0.000055525 0.000026801 -0.000042762 0.000039308 0.000036851 0.000132122 -0.000055582 0.000017085 -0.000021035 -0.000006310 -0.000005889 -0.000010640 0.000004871 0.000014828 -0.000020008 0.000032348 -0.000014325 -0.000012403 0.000005498 0.000007938 -0.000023314 0.000026151 -0.000006332 0.000001576 0.000013602 -0.000006704 -0.000019382 0.000002926 0.000011093 0.000030308 -0.000016453 -0.000006609 -0.000002449 0.000017198 -0.000003734 0.000004609 -0.000001893 -0.000000206 -0.000006848 -0.000010273 -0.000011957 -0.000004084 -0.000003654 -0.000006460 -0.000020401 0.000021761 0.000018069 0.000009850 0.000005917 0.000004129 0.000012426 0.000006362 0.000025609 -0.000057124 0.000001379 0.000003157 0.000002486 -0.000031656 -0.000004383 -0.000066329 0.000016980 -0.000007917 0.000004415 0.000007691 -0.000007852 -0.000001078 -0.000007070 -0.000003417 0.000008008 -0.000006037 -0.000030686 284.13759999999985 AuxInfo=1/0/N:14,21,20,19,18,17,16,13,15,12,11,10,9,8,7,6,4,5,3,2,1/CRV:2.3,3.3,6.3,7.3,13.2,14.2/rA:41OOOOOOON2N2CCCCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2s10;s3s10;s4;s13;s5s13;s8s11;s9s14;s6s12;s7s15;s9s16;s8s17;s10;s11;s12;s13;s14;s14;s15;s18;s18;s19;s19;s20;s21;s1;s2;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000073452 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C12H20N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.13759999999985 0 1 AuxInfo=1/0/N:14,21,20,19,18,17,16,13,15,12,11,10,9,8,7,6,4,5,3,2,1/CRV:2.3,3.3,6.3,7.3,13.2,14.2/rA:41OOOOOOON2N2CCCCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2s10;s3s10;s4;s13;s5s13;s8s11;s9s14;s6s12;s7s15;s9s16;s8s17;s10;s11;s12;s13;s14;s14;s15;s18;s18;s19;s19;s20;s21;s1;s2;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21600.inp" -scrdir="/scratch/" chk=000073452-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000073452 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 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000250 0.000062 0.035012 0.010263 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.710237e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1721.4779434152 250 584 250 81 81 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 41 41 41 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 0 0 0 0 0 284.13759999999985 AuxInfo=1/0/N:14,21,20,19,18,17,16,13,15,12,11,10,9,8,7,6,4,5,3,2,1/CRV:2.3,3.3,6.3,7.3,13.2,14.2/rA:41OOOOOOON2N2CCCCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2s10;s3s10;s4;s13;s5s13;s8s11;s9s14;s6s12;s7s15;s9s16;s8s17;s10;s11;s12;s13;s14;s14;s15;s18;s18;s19;s19;s20;s21;s1;s2;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.635593 0.000000 2.697005 4.830569 0.000000 8.629950 6.525627 9.443290 0.000000 11.074632 8.960579 11.736469 2.648532 0.000000 4.321823 5.855103 2.744223 9.799109 11.706217 0.000000 12.246095 10.500673 12.384583 4.255881 2.750637 12.419500 0.000000 4.436718 3.672343 4.566113 5.320166 7.350620 4.481302 8.305486 0.000000 5.998119 4.074111 6.846204 2.688574 5.089956 7.266686 6.435346 2.828155 0.000000 1.472925 2.446792 2.434273 7.482508 9.885637 3.862911 10.907716 3.075482 4.824787 0.000000 2.376553 1.460258 3.866810 6.477880 8.813106 4.545269 10.140866 2.464064 3.817271 1.553391 0.000000 2.461813 3.868252 1.501068 8.160060 10.389148 2.461481 11.176504 3.120272 5.530777 1.546508 2.643674 0.000000 8.786623 6.871901 9.314020 1.472286 2.443518 9.289416 3.851890 4.921065 2.867434 7.535435 6.532246 7.960646 0.000000 7.931700 6.387607 8.102110 2.483575 3.850704 8.074496 4.472751 3.837927 2.475649 6.570594 5.788127 6.797599 1.549397 0.000000 10.290120 8.409067 10.675291 2.395407 1.477846 10.569299 2.452432 6.313743 4.379025 9.005589 8.053817 9.347453 1.542814 2.598373 0.000000 3.763391 2.402368 4.664394 5.107581 7.397469 5.088238 8.639752 1.369077 2.423043 2.570478 1.516268 3.285420 5.063720 4.271882 6.569723 0.000000 6.438457 4.921897 6.773810 3.021228 4.983584 6.851077 5.939723 2.439206 1.376258 5.102273 4.271239 5.425228 2.545496 1.517086 3.937691 2.755080 0.000000 3.106406 4.410343 2.408466 8.782407 10.823320 1.461723 11.762943 3.520419 6.162258 2.604377 3.126334 1.537436 8.413017 7.317271 9.791741 3.845983 5.959351 0.000000 10.786497 9.084401 10.944007 3.066562 2.444049 11.043901 1.462806 6.878800 5.022043 9.445822 8.698141 9.732751 2.601337 3.062783 1.545343 7.197445 4.507278 10.349170 0.000000 4.731695 2.713389 5.904611 3.936843 6.368288 6.503901 7.795619 2.424321 1.362296 3.685205 2.564992 4.613498 4.192476 3.729107 5.721006 1.417622 2.353508 5.255885 6.378578 0.000000 5.744941 4.732359 5.715018 4.436918 6.246214 5.512863 7.022489 1.361771 2.413369 4.347286 3.710576 4.338070 3.812133 2.581297 5.096997 2.332793 1.419129 4.744664 5.617122 2.722735 0.000000 2.116962 2.741623 2.762748 7.172659 9.667186 4.638230 10.531128 3.319775 4.633601 1.112628 2.182263 2.178767 7.357453 6.365294 8.786689 2.762527 4.973037 3.537651 9.071896 3.596236 4.394199 0.000000 2.674814 2.114850 4.072460 7.040481 9.202145 4.134894 10.638050 2.752717 4.427354 2.172293 1.111241 2.813321 6.937979 6.233947 8.446575 2.151528 4.741142 2.700167 9.220253 3.264538 4.027384 3.086890 0.000000 3.415862 4.357401 2.150027 7.630321 9.774461 2.747358 10.356004 2.632604 5.116995 2.195990 3.046348 1.103833 7.335205 6.054826 8.643428 3.159751 4.794887 2.169537 8.929351 4.434813 3.638324 2.450384 3.342479 0.000000 8.707853 6.701362 9.379414 2.118841 2.740965 9.133062 4.616829 4.857951 3.004078 7.526141 6.367540 7.954690 1.112379 2.183218 2.165462 4.970348 2.762751 8.222563 3.529191 4.163335 3.865531 7.504035 6.615289 7.421655 0.000000 8.389003 7.038249 8.305439 3.438940 4.218536 7.952811 4.551983 4.053197 3.367625 6.992754 6.261622 6.992778 2.195495 1.106314 2.826170 4.774288 2.159215 7.357973 3.290980 4.493968 2.701676 6.888084 6.569747 6.181652 2.567650 0.000000 8.199212 6.784787 8.223615 2.686005 4.107299 8.457498 4.165712 4.329812 2.934951 6.812324 6.222645 7.039994 2.168352 1.108222 2.848180 4.733968 2.147752 7.747743 2.723621 4.161548 3.125885 6.435447 6.809017 6.225611 3.086860 1.783292 0.000000 10.725725 8.931580 10.983792 3.358040 2.067547 10.604907 2.731925 6.551822 4.985099 9.419843 8.452057 9.623030 2.192574 2.990684 1.104710 6.971499 4.336246 9.923464 2.179904 6.281574 5.290939 9.298844 8.724811 8.894554 2.425114 2.805733 3.414555 0.000000 3.700843 4.329765 3.375660 8.104629 10.006482 2.055755 11.031591 2.888062 5.560943 2.969906 2.960108 2.170518 7.628006 6.591669 8.987021 3.377528 5.270680 1.101169 9.643932 4.766193 4.037493 3.894042 2.363298 2.445147 7.352591 6.568084 7.138402 9.051839 0.000000 2.728039 4.255306 2.725943 9.338471 11.435134 2.133557 12.554195 4.253179 6.681207 2.770701 3.222049 2.182303 9.064105 8.083283 10.496080 4.281421 6.661542 1.110382 11.131563 5.625999 5.552364 3.822850 2.628456 3.088162 8.802816 8.194701 8.556132 10.657061 1.808792 0.000000 10.607181 9.134070 10.499337 3.697376 3.410847 10.517230 2.058727 6.577670 5.133886 9.208403 8.588756 9.332931 2.983771 2.891787 2.205413 7.081441 4.365140 9.945571 1.104392 6.452392 5.264849 8.837390 9.095925 8.451497 3.903042 2.859840 2.418282 2.497250 9.263893 10.801862 0.000000 10.435104 8.701988 10.699580 2.699560 2.785241 11.072422 2.134958 6.824326 4.734470 9.135481 8.439612 9.548614 2.773077 3.199119 2.183212 6.981576 4.452733 10.301082 1.110982 6.051113 5.662831 8.658295 9.072802 8.781061 3.822982 3.734793 2.629650 3.094072 9.676389 11.047055 1.808212 0.000000 4.710204 2.329796 6.309517 4.253816 6.743578 7.146098 8.351342 3.407287 2.112465 3.941589 2.789051 5.132317 4.800580 4.587652 6.302725 2.180868 3.338789 5.803768 6.977881 1.090646 3.813239 3.808994 3.530682 5.132645 4.743413 5.439396 4.961924 6.951319 5.412990 5.996792 7.179611 6.542267 0.000000 6.432947 5.706702 5.992366 5.063124 6.532315 5.446404 7.004529 2.094999 3.410161 5.017547 4.558508 4.685487 4.189130 2.827050 5.247493 3.312813 2.192209 4.952352 5.675077 3.817738 1.095129 5.104321 4.747166 3.847792 4.263824 2.518073 3.319514 5.256741 4.217288 5.877036 5.142998 5.881068 4.908137 0.000000 0.995558 3.614865 2.108604 9.405618 11.850891 4.088033 12.876822 5.007003 6.769278 1.998153 3.233727 2.452300 9.521894 8.563924 10.997939 4.521515 7.100216 3.137754 11.414033 5.560454 6.303212 2.480195 3.475788 3.448448 9.491744 8.967827 8.767192 11.416618 3.967949 2.765759 11.162731 11.063138 5.606462 6.883725 0.000000 2.056256 0.995513 4.591427 7.495287 9.949301 5.826403 11.464281 4.404061 5.046407 2.444647 1.982657 3.888758 7.860614 7.335384 9.396414 3.240942 5.856719 4.406183 10.041666 3.686563 5.563104 2.816376 2.446410 4.580254 7.694262 7.964146 7.695958 9.918379 4.537138 4.048627 10.068311 9.635507 3.271765 6.483897 3.017594 0.000000 3.330916 5.291534 0.988691 9.423272 11.728400 3.394316 12.180917 4.792864 6.928273 2.884474 4.366139 2.061174 9.324044 8.045891 10.626582 4.954202 6.805847 3.214734 10.755464 6.096623 5.798968 2.838591 4.751174 2.275055 9.504504 8.263701 8.035918 10.973260 4.075899 3.677807 10.265976 10.468210 6.533444 6.031031 2.747072 5.116141 0.000000 7.660815 5.524175 8.599634 1.013464 3.613294 9.066584 5.198374 4.598030 1.819419 6.557330 5.534478 7.326113 1.993567 2.540402 3.264584 4.218714 2.524124 7.979551 3.920584 2.974254 3.906524 6.255941 6.139862 6.873876 2.403908 3.588038 2.816892 4.128448 7.349410 8.482506 4.389340 3.497658 3.244272 4.699783 8.454344 6.488990 8.614597 0.000000 10.579658 8.376836 11.405889 2.024278 0.999927 11.568474 3.336919 7.126641 4.626496 9.450171 8.365751 10.084494 2.386958 3.842562 1.986329 7.001721 4.775448 10.596316 2.807870 5.851618 6.129784 9.185389 8.823557 9.530685 2.745700 4.448876 4.047236 2.837449 9.831041 11.152416 3.812689 2.759671 6.100125 6.572219 11.379602 9.351848 11.398683 2.967046 0.000000 4.235565 6.136767 2.238864 10.367823 12.377849 0.993533 13.010763 5.083795 7.802098 3.951901 4.920692 2.538172 9.941979 8.687206 11.231783 5.585352 7.447826 1.984628 11.619547 6.984472 6.144705 4.619070 4.645211 2.928859 9.856888 8.621501 8.975236 11.325194 2.860854 2.436580 11.076654 11.581494 7.563015 6.115222 3.781225 5.985669 2.842190 9.606685 12.200061 0.000000 12.488503 10.580124 12.823261 4.136331 2.168889 12.858096 0.996810 8.625419 6.550888 11.201684 10.325929 11.569899 3.880428 4.810650 2.437396 8.846548 6.211905 12.120503 1.975842 7.900369 7.386456 10.855168 10.800469 10.812152 4.513766 4.984716 4.646234 2.773084 11.357130 12.851995 2.846016 2.485274 8.363163 7.466295 13.175204 11.555596 12.671973 5.136379 2.784241 13.476381 0.000000 C12H20N2O7 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 0 0 0 0 0 284.13759999999985 AuxInfo=1/0/N:14,21,20,19,18,17,16,13,15,12,11,10,9,8,7,6,4,5,3,2,1/CRV:2.3,3.3,6.3,7.3,13.2,14.2/rA:41OOOOOOON2N2CCCCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2s10;s3s10;s4;s13;s5s13;s8s11;s9s14;s6s12;s7s15;s9s16;s8s17;s10;s11;s12;s13;s14;s14;s15;s18;s18;s19;s19;s20;s21;s1;s2;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7561498 0.0964511 0.0897782 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= 13861 NPrTT= 70626 LenC2= 11008 LenP2D= 34624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.39D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 233 233 233 233 234 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1103.62306774553 -1103.18518885810 0.437878887428 -1103.71930020590 -0.534111347800 -1103.95052022924 -0.231220023331 -1103.95259642876 -0.002076199522 -1103.96022092149 -0.007624492734 -1103.96044560752 -0.000224686034 -1103.96066375644 -0.000218148918 -1103.96069309407 -0.000029337632 -1103.96069861289 -0.000005518816 -1103.96074908731 -0.000050474421 -1103.96075032464 -0.000001237333 -1103.96074988156 0.000000443080 -1103.96075112650 -0.000001244939 -1103.96075115947 -0.000000032962 -1103.96075116021 -0.000000000747 -1103.96075116042 -0.000000000208 -1103.96075116046 -0.000000000036 -1103.96075116 18 1.099024275427e+03 -6.028733316556e+03 2.104270346553e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209548 IEndB= 209548 NGot= 402653184 MDV= 402523027 LenX= 402523027 LenY= 402460086 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652520 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= 670000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 2.91D+02 6.98D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 9.20D+01 1.82D+00. 123 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 2.36D-01 3.98D-02. 123 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.20D-04 9.48D-04. 84 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 2.40D-08 1.47D-05. 6 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 2.39D-12 9.20D-08. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 9.42D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 584 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.073 5.475 161.157 0.479 0.542 115.176 347.512 9.591 315.684 -4.058 7.640 191.143 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3975.400S Wed Jun 7 04:38:51 2017 -18.80829 -18.78685 -18.77826 -18.76067 -18.75520 -18.75287 -18.73830 -14.05475 -14.05090 -9.99095 -9.98810 -9.98582 -9.98533 -9.98193 -9.97784 -9.97506 -9.96641 -9.95260 -9.95201 -9.93435 -9.93307 -0.98175 -0.96259 -0.94554 -0.94041 -0.93504 -0.92662 -0.91614 -0.89823 -0.86954 -0.76906 -0.73854 -0.71478 -0.68208 -0.65378 -0.63458 -0.62052 -0.59587 -0.58083 -0.55592 -0.53467 -0.51805 -0.51009 -0.48674 -0.48258 -0.47008 -0.46819 -0.45596 -0.44793 -0.43836 -0.43476 -0.43173 -0.41511 -0.40977 -0.40241 -0.39790 -0.38750 -0.38183 -0.37773 -0.37458 -0.36731 -0.35412 -0.34007 -0.33078 -0.32652 -0.32081 -0.31552 -0.31086 -0.28419 -0.28395 -0.27850 -0.27550 -0.27131 -0.26162 -0.25408 -0.24003 -0.23391 -0.22676 -0.22391 -0.22089 -0.19630 -0.12128 -0.08970 -0.01365 0.02442 0.03012 0.03861 0.05025 0.06478 0.07409 0.07613 0.08333 0.08542 0.08852 0.09939 0.10507 0.10979 0.11468 0.11718 0.12057 0.12474 0.12875 0.13275 0.13553 0.13696 0.14735 0.15315 0.15919 0.16077 0.16345 0.17235 0.17805 0.18819 0.19382 0.20099 0.21147 0.21659 0.22347 0.22767 0.23759 0.24385 0.26002 0.26270 0.27142 0.27625 0.28544 0.28997 0.29794 0.30040 0.30799 0.31981 0.32833 0.33580 0.34127 0.34777 0.34931 0.35637 0.36302 0.37420 0.38010 0.38108 0.39086 0.39319 0.40361 0.41113 0.41941 0.42270 0.43111 0.44472 0.44630 0.45442 0.46434 0.47551 0.50907 0.52332 0.52767 0.53443 0.55615 0.56637 0.58449 0.59115 0.60635 0.61150 0.62237 0.63554 0.64054 0.65424 0.66483 0.67218 0.69415 0.70512 0.73370 0.74927 0.75697 0.77168 0.77761 0.78666 0.79171 0.81029 0.81350 0.82321 0.83618 0.85849 0.86493 0.87644 0.89055 0.89372 0.89655 0.91181 0.91661 0.93677 0.95148 0.95794 0.96712 0.97337 0.98170 0.98998 1.00596 1.01204 1.01685 1.03069 1.05049 1.06388 1.08459 1.08750 1.09728 1.11764 1.12563 1.13463 1.15064 1.16539 1.18052 1.21160 1.22237 1.26683 1.29334 1.30456 1.35351 1.37562 1.39993 1.42986 1.53204 1.64968 1.65845 1.66913 1.68781 1.71341 1.73874 1.75063 22.34256 22.37683 22.44124 22.47921 22.56406 22.56609 22.57931 22.59554 22.60688 22.62641 22.63621 22.66224 31.48740 31.52365 41.45899 41.48419 41.49808 41.50084 41.52768 41.53064 41.53288 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 37 38 39 40 41 O O O O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.492572 -0.480235 -0.498214 -0.513680 -0.478838 -0.440292 -0.447773 -0.016745 -0.145128 -0.110786 -0.137129 -0.181618 -0.087415 -0.559021 -0.129905 0.172983 0.375507 -0.329302 -0.333517 -0.417927 -0.468278 0.225583 0.241070 0.269005 0.218246 0.228382 0.257959 0.239046 0.242638 0.206403 0.204401 0.210111 0.308878 0.258855 0.380689 0.388440 0.365582 0.396420 0.374373 0.349054 0.354749 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 O O O O O O O N N C C C C C C C C C C C C -0.111883 -0.091796 -0.132632 -0.117260 -0.104465 -0.091237 -0.093024 -0.016745 -0.145128 0.114796 0.103942 0.087387 0.130831 -0.072680 0.109141 0.172983 0.375507 0.119739 0.080995 -0.109049 -0.209423 0.00000 2.55091070e+00 -2.00462902e-01 1.00020972e+00 2.40072693e+02 5.47464116e+00 1.61156885e+02 4.79047916e-01 5.42498534e-01 1.15175871e+02 -7.3478 -1.5069 0.0007 0.0008 0.0009 7.2704 18.6111 30.9648 39.6587 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3319 30.8501 39.6428 48.1981 59.6467 78.8700 91.7811 95.2516 119.9450 126.2673 129.6516 154.0330 173.5841 224.9743 244.3864 255.8257 277.8165 290.0222 308.3728 317.3175 319.8167 324.5723 351.3544 363.9603 404.8152 437.0665 464.9688 490.5109 497.2086 503.3585 519.2488 520.7329 538.9799 557.4031 567.5100 598.3539 635.4735 646.4804 677.0187 695.3282 772.2268 789.1913 792.2866 809.4961 812.4418 844.2298 856.7825 886.7859 916.0108 946.0965 966.5218 969.4286 992.4468 999.0475 1001.4426 1020.4090 1025.3578 1032.8669 1039.4110 1047.2606 1059.7027 1094.9957 1103.6135 1148.4106 1165.6303 1184.3727 1194.0653 1200.8741 1214.7088 1225.9135 1236.2705 1240.1493 1248.7112 1255.4951 1272.5442 1277.2543 1287.0755 1290.1845 1303.6724 1309.1403 1320.4072 1327.0091 1342.4160 1349.3212 1360.6378 1375.4076 1382.1035 1390.0436 1393.3841 1401.4969 1426.7615 1436.8365 1466.0750 1468.6668 1472.4900 1495.6397 1553.3897 2947.7663 2950.0181 2959.4255 2965.8306 2972.4844 2984.2950 3038.0248 3048.8311 3056.8974 3059.9103 3096.0800 3139.6802 3149.0454 3197.3675 3432.7340 3474.5693 3494.7735 3502.2585 3525.5119 3598.4078 5.7175 6.3684 6.9931 6.0336 4.8357 6.5759 3.7673 6.0575 2.9529 4.3573 4.6034 5.5063 4.7441 5.4109 4.6562 3.4199 1.4269 4.6465 4.7255 4.7255 4.6725 4.0444 4.1751 4.1017 3.4518 3.7532 3.4470 2.9851 1.3850 2.4337 1.1208 2.2795 1.4932 2.4894 1.2121 4.1065 1.1603 6.7493 3.7588 4.1789 2.0467 1.5723 3.9455 3.2746 3.3288 3.0748 4.3499 2.9001 1.6705 2.0301 1.5795 2.4707 3.8981 3.7436 4.6254 3.6317 3.8218 2.0175 3.3655 2.6557 3.0058 2.5453 2.5559 1.2099 1.0975 1.5739 1.2419 1.6172 1.6261 1.3578 1.7457 3.4633 1.4517 1.6589 1.3872 1.4011 1.3144 1.2254 1.1861 1.2695 1.1925 1.2013 1.3236 1.6312 1.3409 1.4795 1.2170 1.6014 1.3962 1.3004 1.4124 1.1854 2.0973 1.2338 1.0942 7.7501 5.8324 1.0822 1.0839 1.0651 1.0825 1.0694 1.0611 1.0873 1.0988 1.0862 1.0974 1.0963 1.0918 1.0676 1.0940 1.0643 1.0645 1.0647 1.0647 1.0648 1.0669 0.0011 0.0036 0.0065 0.0083 0.0101 0.0241 0.0187 0.0324 0.0250 0.0409 0.0456 0.0770 0.0842 0.1614 0.1638 0.1319 0.0649 0.2303 0.2648 0.2803 0.2816 0.2510 0.3037 0.3201 0.3333 0.4224 0.4391 0.4232 0.2017 0.3633 0.1780 0.3642 0.2556 0.4557 0.2300 0.8662 0.2761 1.6620 1.0151 1.1904 0.7191 0.5769 1.4592 1.2643 1.2946 1.2912 1.8814 1.3437 0.8259 1.0706 0.8693 1.3681 2.2621 2.2015 2.7331 2.2280 2.3674 1.2681 2.1423 1.7161 1.9888 1.7981 1.8341 0.9401 0.8786 1.3008 1.0432 1.3741 1.4136 1.2023 1.5720 3.1383 1.3336 1.5406 1.3235 1.3467 1.2828 1.2018 1.1877 1.2820 1.2250 1.2464 1.4053 1.7498 1.4626 1.6491 1.3697 1.8230 1.5972 1.5049 1.6940 1.4419 2.6560 1.5680 1.3978 10.2143 8.2920 5.5403 5.5574 5.4959 5.6099 5.5670 5.5680 5.9126 6.0176 5.9801 6.0541 6.1916 6.3412 6.2378 6.5895 7.3892 7.5719 7.6615 7.6946 7.7974 8.1393 0.6975 1.5595 0.3562 0.9417 9.5822 0.5103 0.7670 8.6861 1.5497 6.7392 6.1294 3.0591 2.6334 6.6484 20.4475 17.5028 28.9664 11.7508 3.6525 2.7903 2.2097 2.6389 5.6595 7.1179 9.6880 6.1974 24.5949 3.6633 160.6743 26.7503 50.4332 17.9132 181.5266 46.9196 109.1880 44.7804 239.8045 3.8252 41.4659 41.6984 33.7075 113.1557 14.2134 28.1236 15.6952 4.5285 34.3128 20.0051 3.3800 19.2776 23.6233 43.2907 82.2025 2.6295 161.0000 131.2652 46.5476 15.5639 31.6000 37.3565 1.4694 4.1581 18.1565 15.6965 79.6993 31.6530 76.4724 24.6710 8.4193 6.4401 1.4889 6.9012 76.6506 14.5688 6.9860 30.5749 6.1657 54.3375 35.1274 16.1344 28.5657 9.2873 6.8075 37.9055 12.8263 22.4049 157.8838 33.5439 32.0228 6.2752 132.8999 63.8006 66.0275 24.0352 1.5044 1.7319 0.5562 17.1019 43.9430 52.3627 51.6217 45.0737 10.8845 12.8370 21.1221 17.1692 54.9946 18.4797 15.1684 654.9746 0.9801 40.6871 18.3196 71.9599 43.6980 13.3494 20.8427 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.00 0.01 0.01 0.01 -0.09 -0.11 0.01 0.13 0.03 -0.03 0.17 -0.02 0.09 0.19 -0.02 -0.06 0.17 0.05 -0.09 0.02 0.01 0.03 -0.22 0.02 -0.01 -0.03 -0.03 0.03 -0.01 0.02 0.01 -0.07 -0.05 0.02 0.06 -0.01 0.06 0.02 0.02 -0.01 -0.14 -0.01 0.05 0.03 0.01 0.01 -0.11 0.01 0.00 -0.14 0.02 -0.04 0.10 0.05 -0.09 -0.01 0.02 0.00 -0.02 0.01 0.02 -0.24 -0.07 0.07 -0.03 0.05 -0.01 -0.04 -0.09 0.04 0.03 -0.06 0.18 0.03 0.00 0.05 -0.25 0.07 -0.14 -0.15 -0.04 0.14 -0.05 0.06 -0.03 0.05 0.06 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