Gaussian 09 GINC-KIMIK2076 CBGUSER 000041529 EM64L-G09RevD.01 9-May-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 174.13449999999995 0 1 AuxInfo=1/0/N:8,9,6,14,12,13,10,11,5,3,7,4,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33ONCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s3;s4;s5;s5;s7;s7;s10;s11;s12s13;s3;s4;s5;s2;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s1;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24998.inp" -scrdir="/scratch/" chk=000041529.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 000041529 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 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 15.9949146 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 0 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 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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 4 30 3 5 18 4 6 15 7 16 8 9 17 19 20 21 10 11 22 23 24 25 26 27 12 28 13 29 14 31 14 32 33 1.4303 0.9724 1.4683 1.4526 1.0199 1.5454 1.5299 1.0954 1.5139 1.0976 1.5261 1.5255 1.0947 1.0958 1.096 1.0951 1.3839 1.3839 1.0966 1.0961 1.0942 1.096 1.0955 1.096 1.3949 1.086 1.3949 1.0856 1.3947 1.0861 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 5 2 2 2 4 4 6 1 1 1 3 3 7 2 2 2 8 8 9 3 3 3 19 19 20 4 4 10 5 5 5 22 22 23 5 5 5 25 25 26 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 30 5 18 18 4 6 15 6 15 15 3 7 16 7 16 16 8 9 17 9 17 17 19 20 21 20 21 21 10 11 11 22 23 24 23 24 24 25 26 27 26 27 27 12 28 28 13 29 29 14 31 31 14 32 32 13 33 33 107.4898 110.5086 109.422 110.1093 109.6201 107.9745 112.5011 112.5803 105.4948 108.7299 110.0146 106.771 106.3431 113.6836 110.335 109.3803 110.2881 109.439 112.1905 111.0503 109.304 104.4475 110.8955 112.8223 112.1984 107.4276 104.9633 108.1174 119.1964 119.2066 121.597 110.1421 111.9465 112.8683 106.9008 105.9205 108.7197 111.0193 110.8133 111.5439 107.5748 107.9731 107.7513 119.2047 121.4472 119.347 119.1916 122.5934 118.2129 119.9954 120.0023 120.0023 120.0045 120.0172 119.9782 120.0069 119.9968 119.9963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 5 5 5 18 18 18 3 3 3 18 18 18 2 2 2 6 6 6 15 15 15 2 2 2 4 4 4 15 15 15 1 1 3 3 16 16 2 2 2 9 9 9 17 17 17 2 2 2 8 8 8 17 17 17 4 4 11 11 4 4 10 10 7 7 28 28 7 7 29 29 10 10 31 31 11 11 32 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 7 16 4 6 15 4 6 15 8 9 17 8 9 17 1 7 16 1 7 16 1 7 16 19 20 21 19 20 21 19 20 21 10 11 10 11 10 11 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 12 28 12 28 13 29 13 29 14 31 14 31 14 32 14 32 13 33 13 33 12 33 12 33 58.139 -178.0627 -61.3483 177.4534 -59.5756 60.4106 56.0464 179.0174 -60.9964 -59.7281 177.8221 62.374 61.2712 -61.1787 -176.6268 -178.1647 62.1582 -61.14 61.6327 -58.0443 178.6574 -56.8029 -176.4799 60.2219 -165.7166 -45.1545 77.2643 -44.5696 75.9924 -161.5888 71.9505 -167.4875 -45.0687 148.5224 -31.5003 -89.9758 90.0016 33.8422 -146.1804 -167.1418 -48.3494 74.7077 -45.644 73.1483 -163.7946 69.0688 -172.1389 -49.0818 -58.5533 -178.0335 61.9173 179.4532 59.9729 -60.0763 61.7465 -57.7338 -177.783 179.9951 -0.3845 0.0183 179.6387 -179.9882 -0.5263 -0.0114 179.4505 -0.0125 179.924 -179.6411 0.2955 -0.0012 179.8761 -179.4867 0.3906 0.0003 -179.977 -179.9362 0.0865 0.0066 179.9839 -179.8708 0.1065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 198 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= 7503 NPrTT= 37479 LenC2= 7055 LenP2D= 23664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.34D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00277 0.00339 0.00394 0.00616 0.00689 0.00876 0.00986 0.01595 0.02112 0.02154 0.02160 0.02161 0.02165 0.02187 0.02195 0.02255 0.02311 0.03969 0.04138 0.04709 0.05260 0.05372 0.05493 0.05506 0.05582 0.05607 0.05621 0.05738 0.05796 0.05990 0.06305 0.08318 0.12370 0.15108 0.15703 0.15917 0.15944 0.16000 0.16000 0.16000 0.16001 0.16002 0.16010 0.16021 0.16029 0.16036 0.16132 0.16313 0.17453 0.17599 0.18748 0.18920 0.19793 0.20562 0.21977 0.22045 0.23561 0.26417 0.27899 0.29231 0.29482 0.30332 0.31105 0.31690 0.33422 0.34028 0.34092 0.34120 0.34130 0.34135 0.34161 0.34229 0.34269 0.34277 0.34330 0.34705 0.35264 0.35269 0.35298 0.35409 0.35626 0.36277 0.40613 0.41447 0.42414 0.43254 0.44302 0.46257 0.46720 0.47969 0.48265 0.52780 RFO step: Lambda=-1.18968070D-08. 1 2 0.00054031 0.00000030 0.00000029 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.78237 1.87188 2.80016 2.81436 1.95169 2.96864 2.90806 2.12839 2.88272 2.10893 2.93708 2.91425 2.09052 2.08695 2.08500 2.08759 2.68084 2.67664 2.09000 2.09280 2.08973 2.08570 2.08782 2.09465 2.66974 2.06860 2.67167 2.06561 2.67349 2.07165 2.67126 2.07172 2.07152 1.89274 2.07242 1.93418 1.92215 1.89291 1.96018 1.94493 1.95462 1.83200 1.87557 1.90889 1.87385 1.90471 2.00781 1.86511 1.90193 1.99051 1.88831 1.86603 1.93945 1.89071 1.88484 1.90853 1.92809 1.94977 1.89274 1.88413 1.89922 2.09599 2.10864 2.07855 1.93432 1.93089 1.94640 1.88360 1.87921 1.88717 1.92545 1.93746 1.93462 1.89860 1.88802 1.87817 2.10182 2.08139 2.09952 2.10152 2.07181 2.10975 2.09974 2.08895 2.09450 2.10062 2.08829 2.09427 2.08412 2.09915 2.09990 0.87683 3.06634 -1.15786 -3.10703 -0.93743 1.16805 0.92575 3.09535 -1.08236 -1.04881 3.06675 1.04058 1.20713 -0.96050 -2.98667 -2.79986 1.37339 -0.74024 1.31042 -0.79951 -2.91314 -0.71925 -2.82919 1.34037 -2.95362 -0.87181 1.24496 -0.81862 1.26319 -2.90322 1.18452 -3.01685 -0.90008 2.97932 -0.16259 -1.17490 1.96638 0.91853 -2.22337 3.08205 -1.11245 0.98868 -1.06122 1.02746 3.12859 1.00663 3.09531 -1.08675 -0.98541 -3.09137 1.10545 3.09988 0.99392 -1.09244 1.02849 -1.07746 3.11936 3.13695 0.02778 -0.00434 -3.11351 -3.13945 0.01738 0.00184 -3.12453 0.00443 -3.13894 3.11326 -0.03011 0.00060 -3.13666 3.12662 -0.01063 -0.00195 3.13572 3.14142 -0.00410 -0.00055 -3.13822 3.13669 -0.00098 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00002 0.00003 0.00012 0.00002 0.00003 -0.00001 -0.00007 -0.00002 -0.00002 -0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00011 -0.00006 -0.00008 0.00005 0.00006 0.00004 0.00001 -0.00003 0.00001 -0.00004 -0.00007 0.00001 0.00011 0.00006 -0.00010 0.00002 0.00001 0.00008 -0.00008 0.00007 0.00006 -0.00009 0.00003 -0.00002 -0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00006 -0.00004 -0.00007 0.00003 -0.00002 -0.00001 0.00009 -0.00007 0.00002 -0.00001 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00004 0.00000 0.00003 -0.00003 0.00111 0.00101 0.00113 0.00001 -0.00002 -0.00003 0.00012 0.00009 0.00008 0.00030 0.00032 0.00046 0.00026 0.00028 0.00041 -0.00002 0.00003 -0.00008 0.00009 0.00014 0.00004 0.00003 0.00008 -0.00002 -0.00007 0.00005 -0.00003 -0.00017 -0.00005 -0.00013 -0.00009 0.00003 -0.00005 -0.00023 -0.00030 -0.00030 -0.00037 -0.00025 -0.00032 0.00003 -0.00001 0.00008 -0.00005 -0.00009 0.00000 -0.00009 -0.00013 -0.00004 0.00045 0.00056 0.00052 0.00044 0.00055 0.00051 0.00038 0.00049 0.00045 -0.00002 0.00004 0.00005 0.00011 0.00004 -0.00004 -0.00003 -0.00011 -0.00003 -0.00002 -0.00009 -0.00008 0.00000 0.00004 0.00008 0.00012 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00004 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00004 0.00007 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00004 0.00003 0.00005 0.00001 -0.00009 -0.00003 0.00003 -0.00006 0.00001 0.00006 0.00000 0.00000 0.00000 -0.00002 0.00006 -0.00004 0.00000 -0.00004 0.00004 -0.00004 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00093 0.00090 0.00093 0.00007 0.00000 0.00008 0.00013 0.00006 0.00013 0.00035 0.00032 0.00026 0.00031 0.00028 0.00022 -0.00013 -0.00009 -0.00009 -0.00015 -0.00011 -0.00011 -0.00012 -0.00008 -0.00008 -0.00011 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0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00006 -0.00004 -0.00007 0.00002 0.00000 0.00001 0.00008 -0.00009 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00003 -0.00004 0.00000 0.00003 -0.00003 0.00204 0.00191 0.00206 0.00008 -0.00002 0.00005 0.00025 0.00015 0.00021 0.00065 0.00064 0.00072 0.00057 0.00056 0.00063 -0.00015 -0.00006 -0.00017 -0.00006 0.00003 -0.00007 -0.00009 0.00000 -0.00011 -0.00018 -0.00010 -0.00015 -0.00028 -0.00020 -0.00025 -0.00026 -0.00018 -0.00023 0.00003 -0.00003 -0.00011 -0.00017 -0.00006 -0.00011 -0.00020 -0.00023 -0.00015 -0.00022 -0.00025 -0.00017 -0.00023 -0.00026 -0.00018 0.00022 0.00032 0.00029 0.00019 0.00030 0.00026 0.00016 0.00026 0.00022 0.00001 0.00001 0.00006 0.00007 -0.00001 -0.00004 -0.00007 -0.00010 0.00000 -0.00006 -0.00001 -0.00006 0.00001 0.00000 0.00004 0.00003 -0.00006 0.00001 0.00000 0.00006 0.00006 -0.00001 0.00006 0.00000 2.78251 1.87187 2.80020 2.81445 1.95170 2.96864 2.90802 2.12832 2.88272 2.10890 2.93700 2.91430 2.09052 2.08696 2.08500 2.08760 2.68083 2.67667 2.09003 2.09279 2.08973 2.08571 2.08784 2.09464 2.66978 2.06860 2.67166 2.06560 2.67347 2.07165 2.67129 2.07173 2.07152 1.89275 2.07245 1.93421 1.92199 1.89287 1.96014 1.94499 1.95458 1.83201 1.87561 1.90880 1.87387 1.90472 2.00774 1.86513 1.90204 1.99055 1.88827 1.86601 1.93947 1.89076 1.88480 1.90856 1.92815 1.94970 1.89276 1.88413 1.89919 2.09600 2.10862 2.07856 1.93431 1.93091 1.94646 1.88357 1.87914 1.88719 1.92544 1.93747 1.93470 1.89851 1.88804 1.87815 2.10182 2.08141 2.09951 2.10150 2.07182 2.10976 2.09973 2.08893 2.09452 2.10062 2.08832 2.09423 2.08412 2.09918 2.09987 0.87887 3.06825 -1.15580 -3.10695 -0.93745 1.16810 0.92600 3.09550 -1.08214 -1.04816 3.06739 1.04129 1.20769 -0.95994 -2.98604 -2.80001 1.37332 -0.74041 1.31037 -0.79948 -2.91321 -0.71934 -2.82919 1.34027 -2.95380 -0.87191 1.24481 -0.81890 1.26299 -2.90347 1.18426 -3.01703 -0.90031 2.97935 -0.16262 -1.17501 1.96621 0.91848 -2.22349 3.08185 -1.11268 0.98852 -1.06143 1.02721 3.12842 1.00640 3.09505 -1.08693 -0.98519 -3.09105 1.10573 3.10008 0.99422 -1.09218 1.02865 -1.07721 3.11958 3.13695 0.02779 -0.00427 -3.11344 -3.13945 0.01734 0.00177 -3.12462 0.00443 -3.13899 3.11325 -0.03017 0.00060 -3.13666 3.12666 -0.01060 -0.00201 3.13572 3.14142 -0.00403 -0.00050 -3.13823 3.13675 -0.00098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.003688 0.000540 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.652730e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 4 30 3 5 18 4 6 15 7 16 8 9 17 19 20 21 10 11 22 23 24 25 26 27 12 28 13 29 14 31 14 32 33 1.4724 0.9906 1.4818 1.4893 1.0328 1.5709 1.5389 1.1263 1.5255 1.116 1.5542 1.5422 1.1063 1.1044 1.1033 1.1047 1.4186 1.4164 1.106 1.1075 1.1058 1.1037 1.1048 1.1084 1.4128 1.0947 1.4138 1.0931 1.4148 1.0963 1.4136 1.0963 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 3 5 2 2 2 4 4 6 1 1 1 3 3 7 2 2 2 8 8 9 3 3 3 19 19 20 4 4 10 5 5 5 22 22 23 5 5 5 25 25 26 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 30 5 18 18 4 6 15 6 15 15 3 7 16 7 16 16 8 9 17 9 17 17 19 20 21 20 21 21 10 11 11 22 23 24 23 24 24 25 26 27 26 27 27 12 28 28 13 29 29 14 31 31 14 32 32 13 33 33 108.4462 118.7407 110.8206 110.1308 108.4555 112.3098 111.4362 111.9915 104.9657 107.4623 109.3711 107.3637 109.1316 115.039 106.8631 108.9726 114.048 108.1922 106.9154 111.1223 108.3299 107.9931 109.3508 110.4712 111.7136 108.4459 107.9529 108.8174 120.0915 120.8163 119.0922 110.8282 110.6316 111.5206 107.9226 107.6707 108.1267 110.32 111.008 110.8457 108.7816 108.1757 107.6113 120.4253 119.2548 120.2937 120.4081 118.7062 120.8798 120.306 119.6877 120.0062 120.3564 119.6504 119.9927 119.4115 120.2727 120.3154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 30 5 5 5 18 18 18 3 3 3 18 18 18 2 2 2 6 6 6 15 15 15 2 2 2 4 4 4 15 15 15 1 1 3 3 16 16 2 2 2 9 9 9 17 17 17 2 2 2 8 8 8 17 17 17 4 4 11 11 4 4 10 10 7 7 28 28 7 7 29 29 10 10 31 31 11 11 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 7 16 4 6 15 4 6 15 8 9 17 8 9 17 1 7 16 1 7 16 1 7 16 19 20 21 19 20 21 19 20 21 10 11 10 11 10 11 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 12 28 12 28 13 29 13 29 14 31 14 31 14 32 14 32 13 33 13 33 12 33 12 50.2386 175.6884 -66.3407 -178.0195 -53.7106 66.9245 53.0416 177.3505 -62.0144 -60.0926 175.7118 59.6206 69.1633 -55.0323 -171.1236 -160.4202 78.6893 -42.4126 75.0817 -45.8088 -166.9107 -41.21 -162.1005 76.7976 -169.2301 -49.951 71.3311 -46.9034 72.3757 -166.3422 67.8682 -172.8528 -51.5706 170.7022 -9.3158 -67.3168 112.6652 52.6281 -127.3899 176.5886 -63.7387 56.6469 -60.8033 58.8694 179.255 57.6758 177.3484 -62.2659 -56.46 -177.1225 63.3375 177.6102 56.9477 -62.5923 58.9284 -61.7341 178.7259 179.7338 1.5916 -0.2486 -178.3907 -179.877 0.9956 0.1052 -179.0222 0.2538 -179.8478 178.3766 -1.725 0.0341 -179.7174 179.1424 -0.6091 -0.1117 179.6634 179.9902 -0.2347 -0.0316 -179.8066 179.719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:8,9,6,14,12,13,10,11,5,3,7,4,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33ONCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s3;s4;s5;s5;s7;s7;s10;s11;s12s13;s3;s4;s5;s2;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s1;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.718165 0.000000 2.438610 1.468310 0.000000 1.430275 2.463312 1.545363 0.000000 4.836480 1.452580 2.400082 3.762638 0.000000 2.978988 2.425511 1.529937 2.558230 2.821851 0.000000 2.363701 3.007963 2.561144 1.513880 4.361275 3.058960 0.000000 5.082110 2.444650 2.861190 4.253384 1.526111 3.453299 5.249469 0.000000 6.126912 2.431445 3.746786 4.893120 1.525465 4.193370 5.233703 2.515643 0.000000 3.595197 3.218204 3.369771 2.500211 4.588127 4.054926 1.383920 5.629604 5.076182 0.000000 2.698780 4.033539 3.370139 2.500345 5.215343 3.264033 1.383924 6.142975 6.161365 2.416076 0.000000 4.704275 4.363796 4.597782 3.782045 5.609973 4.997516 2.396811 6.808372 5.906332 1.394873 2.789886 0.000000 4.060581 4.995380 4.597960 3.782070 6.133420 4.380173 2.396687 7.238505 6.861272 2.789631 1.394912 2.415912 0.000000 4.889848 5.132259 5.102096 4.281281 6.305114 5.132828 2.767401 7.530208 6.748202 2.415815 2.416036 1.394734 1.394824 0.000000 2.604658 2.141695 1.095388 2.119545 2.694120 2.148686 3.455578 2.519772 4.115645 4.284283 4.247904 5.582025 5.554089 6.115881 0.000000 2.033213 2.730121 2.184448 1.097619 4.064273 3.504769 2.144621 4.384977 5.034003 2.640545 3.336089 4.005143 4.494175 4.759476 2.453623 0.000000 5.057768 2.123565 2.700469 4.135748 1.094706 2.479654 4.582823 2.152199 2.087750 4.960306 5.171807 5.842617 6.023068 6.322291 3.093834 4.675616 0.000000 3.941953 1.019901 2.047452 2.625261 2.041788 3.322437 3.271680 2.662409 2.645478 3.227414 4.501623 4.457401 5.451170 5.432929 2.442004 2.458358 2.965904 0.000000 2.573651 3.377121 2.176528 2.706233 3.882023 1.095768 3.201489 4.326772 5.282552 4.429257 3.060113 5.315618 4.242819 5.238935 2.574933 3.734644 3.535483 4.171348 0.000000 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13230 0.85947 0.94211 0.91769 1.16307 0.97814 1.32270 0.39073 0.22596 0.50143 1.15939 0.83084 0.83803 0.80287 1.06854 1.01013 0.97186 0.25495 0.21203 0.11696 1.17434 0.81405 0.73501 0.54432 0.88768 0.82551 0.89163 0.06893 0.05978 0.07001 1.17437 0.81390 0.73766 0.65328 0.90330 0.73895 0.93648 0.10123 0.06182 0.20520 1.17429 0.81418 0.73456 0.50758 0.81142 0.88372 0.92311 0.01525 0.01624 0.17758 1.17419 0.81427 0.72431 0.69501 0.92717 0.94103 0.86491 0.21863 0.28344 0.12775 1.17432 0.81389 0.75966 0.34024 0.85675 0.90533 0.86169 -0.04747 -0.14137 -0.05872 1.17422 0.81427 0.72746 0.66943 0.90403 0.91530 0.90762 0.20139 0.19526 0.21289 1.17422 0.81425 0.72619 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-30.3508 -37.0574 -74.4211 22.3386 -8.8298 7.7707 -674.5167 -575.3108 -223.1996 -0.8643 -5.5391 2.2961 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 0 174.13449999999995 AuxInfo=1/0/N:8,9,6,14,12,13,10,11,5,3,7,4,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33ONCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s3;s4;s5;s5;s7;s7;s10;s11;s12s13;s3;s4;s5;s2;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s1;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.738536 0.000000 2.483963 1.481781 0.000000 1.472367 2.477359 1.570934 0.000000 5.008768 1.489293 2.556548 3.883198 0.000000 3.145014 2.509000 1.538880 2.578086 3.044897 0.000000 2.415685 3.215050 2.612161 1.525471 4.571986 2.999467 0.000000 5.387707 2.553457 3.146704 4.574395 1.554236 3.685434 5.598261 0.000000 6.191000 2.455673 3.851058 4.902243 1.542154 4.422023 5.387877 2.553696 0.000000 3.748027 3.226467 3.256442 2.551409 4.457367 3.642445 1.418642 5.751494 4.891663 0.000000 2.705456 4.514809 3.652760 2.558731 5.794061 3.626218 1.416419 6.750183 6.704611 2.443929 0.000000 4.863192 4.520172 4.560160 3.853008 5.600786 4.647174 2.457310 6.988104 5.885707 1.412766 2.822846 0.000000 4.114638 5.514545 4.852203 3.858279 6.714317 4.636523 2.456053 7.831660 7.461080 2.821856 1.413785 2.442102 0.000000 5.016405 5.523821 5.229266 4.370548 6.638300 5.077896 2.845101 7.941913 7.113304 2.452469 2.452945 1.414752 1.413568 0.000000 2.522401 2.164275 1.126296 2.156433 2.922456 2.162615 3.499066 2.921834 4.303757 4.296162 4.403206 5.626068 5.709446 6.230405 0.000000 2.119050 2.546953 2.174953 1.115999 4.002807 3.500136 2.163212 4.646858 4.780193 2.793862 3.314394 4.143157 4.510189 4.848200 2.563257 0.000000 5.251365 2.097743 2.790396 4.186871 1.106255 2.673823 4.644562 2.172763 2.157782 4.525715 5.711648 5.507075 6.517999 6.435367 3.293940 4.559167 0.000000 3.875121 1.032792 2.085726 2.631967 2.084081 3.409448 3.516832 2.848975 2.620990 3.482847 4.887605 4.827618 5.921431 5.903974 2.488184 2.246211 2.963580 0.000000 2.758055 3.443712 2.171184 2.710896 4.108283 1.104369 3.060124 4.584901 5.506792 4.020214 3.270867 4.919360 4.331133 5.056653 2.535080 3.774036 3.759965 4.227504 0.000000 3.741768 2.703824 2.184749 2.931510 3.215444 1.103334 2.808582 4.219457 4.340298 3.107925 3.413522 3.892180 4.142262 4.354207 3.089750 3.823026 2.656807 3.660674 1.791105 0.000000 4.019185 2.886594 2.201457 3.537094 2.876040 1.104704 4.089341 3.212627 4.329898 4.625628 4.713885 5.606760 5.682001 6.079861 2.461850 4.352239 2.320981 3.822169 1.786643 1.795553 0.000000 6.427245 3.499975 4.140479 5.619405 2.204825 4.424964 6.555987 1.105981 2.820155 6.622067 7.680600 7.778258 8.698353 8.747906 3.944276 5.730733 2.505843 3.844994 5.336627 4.868680 3.752497 0.000000 5.544192 2.861096 3.547822 4.754410 2.203432 4.430718 5.910014 1.107460 2.802308 6.058325 7.134942 7.363994 8.273050 8.379630 3.178344 4.577711 3.099407 2.745592 5.270330 5.005442 4.122884 1.789833 0.000000 4.865296 2.820979 2.850429 4.319457 2.213484 3.228474 5.449356 1.105838 3.523583 5.862092 6.449820 7.121115 7.613650 7.913745 2.351448 4.563173 2.545886 3.232299 3.948734 3.993322 2.651917 1.785656 1.792033 0.000000 6.307795 2.677469 4.074801 4.912908 2.185988 4.530187 5.083849 3.514194 1.103705 4.334186 6.373888 5.143148 6.949256 6.424797 4.764806 4.821050 2.488815 2.911159 5.603503 4.188550 4.610656 3.819183 3.825514 4.371333 0.000000 7.134838 3.428669 4.717887 5.901819 2.195566 5.092904 6.390702 2.788584 1.104827 5.892989 7.662647 6.808694 8.387705 8.016632 5.075064 5.837933 2.518173 3.660620 6.188609 5.009796 4.789779 2.602009 3.119352 3.815866 1.795553 0.000000 6.308280 2.743538 4.171380 5.037830 2.196237 5.052061 5.660869 2.832979 1.108440 5.180103 7.045811 6.252677 7.867847 7.531560 4.488439 4.673146 3.090323 2.467956 6.083015 5.084630 5.052054 3.214800 2.628871 3.841924 1.791657 1.786149 0.000000 4.146715 2.617325 3.126306 2.742989 3.771113 3.767710 2.174542 5.120957 3.971566 1.094657 3.433499 2.180455 3.916255 3.445213 4.141510 2.693222 4.004367 2.734982 4.390562 3.297355 4.608656 5.963853 5.342269 5.412681 3.393261 5.001732 4.175379 0.000000 2.281076 4.955757 3.830619 2.745565 6.215061 3.762605 2.165260 6.962474 7.288668 3.428678 1.093072 3.915777 2.186294 3.447885 4.339759 3.571192 6.144894 5.316779 3.124908 3.820977 4.789394 7.911595 7.331624 6.501143 7.093373 8.227332 7.606782 4.327613 0.000000 0.990556 3.823914 2.572836 2.017926 4.957111 3.381585 3.279259 5.048245 6.202637 4.521754 3.687332 5.730624 5.099074 5.975245 2.167148 2.414258 5.298930 3.872626 3.052176 4.186958 4.047729 6.086004 5.108178 4.431517 6.488003 7.093432 6.244944 4.748263 3.213963 0.000000 5.853194 4.969151 5.285819 4.725600 5.894344 5.397905 3.447385 7.370010 5.904311 2.175279 3.919100 1.096269 3.437447 2.180497 6.376253 4.880703 5.802956 5.226377 5.806264 4.558112 6.266289 8.080453 7.728101 7.646357 5.018158 6.765654 6.262217 2.508071 5.012001 6.676022 0.000000 4.721783 6.516360 5.730925 4.733127 7.692360 5.383780 3.445721 8.751642 8.503149 3.918142 2.175826 3.437579 1.096310 2.179320 6.507627 5.428139 7.439176 6.945757 4.904144 4.937420 6.388289 9.607739 9.221676 8.450395 8.004517 9.407944 8.934138 5.012540 2.517207 5.691472 4.346522 0.000000 6.077026 6.528092 6.291409 5.466745 7.571648 6.049115 3.941298 8.924157 7.952755 3.446330 3.447097 2.183300 2.182691 1.096202 7.306595 5.922258 7.307731 6.917033 6.012567 5.250158 7.007745 9.684874 9.388784 8.925057 7.180489 8.811048 8.400200 4.352215 4.356816 7.045265 2.515606 2.514923 0.000000 1.1485516 0.3879606 0.3225802 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= 177 177 177 177 177 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 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= 7503 NPrTT= 37479 LenC2= 7006 LenP2D= 23360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.96D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -597.464838391175 -597.564392778363 -0.099554387187 -597.795154898654 -0.230762120291 -597.801443087190 -0.006288188536 -597.805567486626 -0.004124399436 -597.805961407541 -0.000393920915 -597.805982143834 -0.000020736293 -597.805984181298 -0.000002037463 -597.805967455102 0.000016726196 -597.805967729970 -0.000000274868 -597.805967702964 0.000000027006 -597.805967808482 -0.000000105519 -597.805967811768 -0.000000003286 -597.805967812031 -0.000000000263 -597.805967812055 -0.000000000024 -597.805967812038 0.000000000017 -597.805967812 16 5.956654006602e+02 -3.242881826993e+03 1.123780184480e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 402653184 MDV= 275631035 LenX= 275631035 LenY= 275598910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19231796e+00 9.90406243e-02 2.97120009e-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 8 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 0.014561269 0.019754282 -0.008390206 0.014707831 0.006352616 -0.006582938 0.019031159 -0.009452871 -0.008829895 0.006474705 -0.012728108 -0.003193837 -0.018338185 -0.017385268 0.004531413 0.003666801 0.012441331 -0.006545056 -0.026544117 0.020004455 0.012309643 -0.019897375 0.001896622 -0.007008338 -0.001794969 -0.006226509 0.000664903 0.002934238 -0.013556926 0.007275365 0.011900015 0.005747830 -0.017257420 0.001290387 -0.011580772 0.005799051 0.006812289 0.002103552 -0.007783698 0.010578266 -0.007885331 -0.004308134 -0.009926269 0.011363450 0.004991084 -0.006706475 -0.010452048 0.009364230 0.006827468 0.004908622 -0.003934875 -0.001778038 -0.006480567 0.010890305 0.004763870 0.005515214 0.001455906 0.001892954 -0.005260169 0.002113472 -0.006427274 -0.000570957 -0.001368758 -0.007111325 -0.001313406 -0.001741564 0.001373473 -0.000566046 0.007054812 0.001893653 0.006791044 -0.000766063 0.005169784 -0.002069038 -0.001104050 -0.005985374 -0.001149324 -0.002329777 -0.001272631 -0.002000978 0.007639333 -0.004754428 -0.000423551 0.004430276 -0.003894261 0.006140401 0.002791603 -0.010518448 0.014298002 0.003685574 0.001312682 -0.006183188 0.002848050 0.004280474 0.002102814 -0.004872389 0.005477852 -0.004135178 -0.001828022 0.026544117 0.008573541 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -597.826348366949 -597.826367573357 -0.000019206407 -597.826367606041 -0.000000032684 -597.826367679256 -0.000000073215 -597.826367692019 -0.000000012763 -597.826367693752 -0.000000001733 -597.826367693788 -0.000000000036 -597.826367693803 -0.000000000014 -597.826367694 8 5.946462151724e+02 -3.200177209507e+03 1.103035705357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 402653184 MDV= 275631035 LenX= 275631035 LenY= 275598910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.761653 -13.981764 -9.955007 -9.934992 -9.930082 -9.901935 -9.893552 -9.893230 -9.892467 -9.889138 -9.886887 -9.885701 -9.884757 -9.877550 -0.931599 -0.827653 -0.762945 -0.714099 -0.678160 -0.658924 -0.652978 -0.618086 -0.607176 -0.550421 -0.531668 -0.515861 -0.503058 -0.453031 -0.448870 -0.436227 -0.416660 -0.407606 -0.391634 -0.387101 -0.374724 -0.361696 -0.358639 -0.356811 -0.341926 -0.334953 -0.322791 -0.320994 -0.312680 -0.303891 -0.302309 -0.293981 -0.291281 -0.284774 -0.270035 -0.225972 -0.211398 -0.204721 -0.172069 -0.025942 -0.022362 0.039895 0.061719 0.085031 0.093406 0.103141 0.109403 0.110815 0.114967 0.123723 0.137452 0.137937 0.141808 0.146016 0.152344 0.157113 0.163716 0.166670 0.172299 0.174829 0.183830 0.196140 0.202752 0.204330 0.209152 0.213040 0.220740 0.227931 0.237415 0.240997 0.253995 0.262528 0.272801 0.284480 0.290321 0.298599 0.308671 0.317602 0.323725 0.329256 0.337296 0.344513 0.353001 0.362781 0.367383 0.375564 0.379376 0.389939 0.396457 0.407690 0.412966 0.421005 0.422840 0.430269 0.443987 0.448833 0.463767 0.484993 0.485259 0.506250 0.509768 0.530349 0.558641 0.565258 0.578278 0.606820 0.630991 0.646826 0.658037 0.676421 0.684232 0.725693 0.741475 0.758520 0.787955 0.808233 0.827901 0.892473 0.904726 0.909984 0.924130 0.939673 0.951098 0.956173 0.992179 1.013472 1.016085 1.039833 1.049833 1.062512 1.071513 1.073466 1.086912 1.109142 1.127254 1.135277 1.156074 1.158146 1.175541 1.207369 1.231240 1.263197 1.290705 1.303165 1.328625 1.360721 1.397956 1.516424 1.572106 1.749887 22.332600 22.495603 22.539171 22.571639 22.590186 22.633189 22.640709 22.647562 22.656868 22.684048 22.698503 22.795366 31.526164 41.531352 29.118074 22.048420 15.959130 15.959847 15.960877 15.954746 15.955909 15.956169 15.956047 15.954619 15.954675 15.956853 15.956544 15.956012 2.503954 1.721324 1.506591 1.480097 1.603113 1.605882 1.501410 1.352983 1.568756 1.451351 1.448149 1.406889 1.465565 1.142126 1.461450 1.162305 1.017780 1.262717 1.128230 1.235844 1.452863 1.254910 1.219541 1.189467 1.007625 1.172755 1.327730 1.275023 1.155917 1.070176 1.282319 1.406156 1.357525 1.408446 1.845056 2.033968 1.163351 1.323052 1.702794 1.402439 1.389106 1.495498 1.339531 1.149809 1.289514 1.251054 1.527059 1.184053 1.288433 1.173741 1.332273 1.118612 1.270611 1.160870 1.129802 1.244674 1.210261 1.347907 1.069177 1.176068 1.376939 1.295329 1.179060 1.256299 1.426898 1.279460 1.351978 1.359723 1.211966 1.284743 1.321931 1.633167 1.279549 1.354161 1.403401 1.401974 1.591437 1.575531 1.421703 1.495517 1.350536 1.578594 1.771764 1.655657 1.892035 2.054593 1.708741 1.751930 2.135868 1.786872 1.943993 1.901699 1.815769 2.061325 2.143369 2.057230 2.384818 1.920527 2.148140 2.155976 1.743057 1.784335 2.057437 1.950533 2.074533 2.327326 2.327259 2.812576 2.073956 2.032233 2.208239 2.382838 2.855053 2.404285 2.659415 2.662059 2.837789 3.078412 2.888068 2.866275 2.995766 2.919112 2.940000 3.035102 2.845837 2.927255 2.892264 2.830114 2.932560 2.746481 2.847263 2.862318 2.754415 2.713338 2.675849 2.716515 2.716437 2.600591 2.618796 2.598459 2.665768 2.671530 2.843023 2.772836 2.800689 2.925155 2.894254 2.947815 3.671163 4.883789 57.408888 57.414788 57.414315 57.406355 57.405988 57.397898 57.394749 57.380765 57.385498 57.384373 57.397041 57.382109 80.072324 105.847389 5.946462151724D+02 PT2394.100S Tue May 9 05:16:43 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 O 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 -0.433594 -0.265605 -0.071261 -0.326183 -0.057932 -0.770694 0.535680 -0.721868 -0.729495 -0.431443 -0.365935 -0.252624 -0.252832 -0.248029 0.198078 0.206060 0.240298 0.221703 0.237763 0.258309 0.220486 0.222812 0.206465 0.226870 0.243893 0.208127 0.196651 0.227847 0.261073 0.334186 0.225975 0.227108 0.228111 0.00000 -9.90194 -9.89355 -9.89323 -9.89247 -9.88914 -9.88689 -9.88570 -9.88476 -9.87755 -0.93160 -0.82765 -0.76294 -0.71410 -0.67816 -0.65892 -0.65298 -0.61809 -0.60718 -0.55042 -0.53167 -0.51586 -0.50306 -0.45303 -0.44887 -0.43623 -0.41666 -0.40761 -0.39163 -0.38710 -0.37472 -0.36170 -0.35864 -0.35681 -0.34193 -0.33495 -0.32279 -0.32099 -0.31268 -0.30389 -0.30231 -0.29398 -0.29128 -0.28477 -0.27003 -0.22597 -0.21140 -0.20472 -0.17207 -0.02594 -0.02236 0.03989 0.06172 0.08503 0.09341 0.10314 0.10940 0.11082 0.11497 0.12372 0.13745 0.13794 0.14181 0.14602 0.15234 0.15711 0.16372 0.16667 0.17230 0.17483 0.18383 0.19614 0.20275 0.20433 0.20915 0.21304 0.22074 0.22793 0.23742 0.24100 0.25399 0.26253 0.27280 0.28448 0.29032 0.29860 0.30867 0.31760 0.32372 0.32926 0.33730 0.34451 0.35300 0.36278 0.36738 0.37556 0.37938 0.38994 0.39646 0.40769 0.41297 0.42101 0.42284 0.43027 0.44399 0.44883 0.46377 0.48499 0.48526 0.50625 0.50977 0.53035 0.55864 0.56526 0.57828 0.60682 0.63099 0.64683 0.65804 0.67642 0.68423 0.72569 0.74147 0.75852 0.78795 0.80823 0.82790 0.89247 0.90473 0.90998 0.92413 0.93967 0.95110 0.95617 0.99218 1.01347 1.01608 1.03983 1.04983 1.06251 1.07151 1.07347 1.08691 1.10914 1.12725 1.13528 1.15607 1.15815 1.17554 1.20737 1.23124 1.26320 1.29070 1.30317 1.32863 1.36072 1.39796 1.51642 1.57211 1.74989 22.33260 22.49560 22.53917 22.57164 22.59019 22.63319 22.64071 22.64756 22.65687 22.68405 22.69850 22.79537 31.52616 41.53135 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 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0.89923 0.91550 0.78895 0.14415 -0.02518 0.23568 1.17442 0.81417 0.75466 0.53411 0.89710 0.91721 0.78802 0.12710 0.02279 0.21538 0.51508 0.31852 0.51540 0.29346 0.51968 0.25504 0.50723 0.26137 0.50760 0.25162 0.50707 0.24616 0.51279 0.27749 0.50958 0.27386 0.50955 0.28911 0.51237 0.26535 0.50936 0.25250 0.51019 0.28004 0.50995 0.29422 0.51327 0.23178 0.51218 0.20613 0.48909 0.17535 0.51676 0.26305 0.51663 0.26279 0.51648 0.26083 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 O 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 -0.461922 -0.320869 -0.061475 -0.236932 -0.055294 -0.725801 0.418585 -0.687868 -0.707792 -0.386118 -0.398439 -0.237783 -0.224416 -0.244960 0.166407 0.191139 0.225286 0.231405 0.240773 0.246766 0.209718 0.216559 0.201341 0.222282 0.238140 0.209767 0.195834 0.254952 0.281696 0.335563 0.220188 0.220578 0.222689 0.00000 -1.23704068e+00 2.72261798e-02 1.92122057e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1442 0.0692 0.4883 3.1827 -81.2271 -82.6300 -85.7420 -4.1376 -5.0405 0.3645 1.9726 0.5697 -2.5423 -4.1376 -5.0405 0.3645 40.9099 0.6571 15.8144 8.1451 -9.7636 -15.7573 -0.4995 2.1289 5.0204 -5.7714 -3364.5540 -962.0553 -366.4402 -36.4759 13.5589 -119.3638 20.1059 69.1544 4.3745 -730.0129 -640.1664 -234.2850 6.8790 7.4675 -16.7339 0 -597.8263677 6.965E-9 8.805E-6 1.4665688,0.4235621,-1.8901309,-3.076177,-3.7475036,0.2709846 C01 [X(C12H19N1O1)] -1.2370407 0.0272262 0.1921221 @ -0.000011086 0.000022848 -0.000026245 0.000010131 0.000023750 -0.000007023 -0.000016340 0.000003952 -0.000008459 0.000010753 -0.000018904 0.000022872 -0.000008442 0.000020870 0.000002297 0.000008594 -0.000000810 0.000011951 0.000002871 -0.000019520 -0.000000993 0.000021121 -0.000009225 0.000006149 -0.000000523 0.000002648 0.000012751 -0.000014810 0.000009251 0.000007397 -0.000004687 0.000007927 -0.000001045 0.000012554 -0.000004527 -0.000010420 0.000001928 0.000007360 -0.000000979 -0.000004711 -0.000016754 0.000007614 0.000009361 -0.000004426 0.000000618 -0.000007652 0.000003452 -0.000007769 0.000000303 -0.000005527 0.000001148 -0.000006888 -0.000009706 -0.000007049 0.000003737 0.000000779 -0.000001321 0.000001331 0.000000107 -0.000003566 -0.000001443 -0.000001090 0.000000061 -0.000006137 0.000004209 -0.000006454 -0.000003198 0.000001161 -0.000004192 -0.000001856 0.000005908 -0.000002508 -0.000004292 -0.000003928 -0.000001884 -0.000004308 -0.000003366 -0.000001185 -0.000002475 -0.000001109 0.000000911 0.000002309 -0.000001293 -0.000000935 0.000002800 -0.000004093 -0.000001374 0.000010193 0.000001004 0.000017729 -0.000002395 -0.000003553 0.000003145 0.000002517 -0.000005222 -0.000000880 0.000000738 -0.000002174 -0.000000361 174.13449999999995 AuxInfo=1/0/N:8,9,6,14,12,13,10,11,5,3,7,4,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33ONCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s3;s4;s5;s5;s7;s7;s10;s11;s12s13;s3;s4;s5;s2;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s1;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000041529 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:8,9,6,14,12,13,10,11,5,3,7,4,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33ONCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s3;s4;s5;s5;s7;s7;s10;s11;s12s13;s3;s4;s5;s2;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s1;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6127.inp" -scrdir="/scratch/" chk=000041529-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 000041529 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 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 15.9949146 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 0 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 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| 0.000209 0.000056 0.062889 0.015269 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.711760e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 904.6689570471 178 412 178 53 53 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 0 174.13449999999995 AuxInfo=1/0/N:8,9,6,14,12,13,10,11,5,3,7,4,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33ONCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s3;s4;s5;s5;s7;s7;s10;s11;s12s13;s3;s4;s5;s2;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s1;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.738536 0.000000 2.483963 1.481781 0.000000 1.472367 2.477359 1.570934 0.000000 5.008768 1.489293 2.556549 3.883197 0.000000 3.145014 2.509000 1.538879 2.578085 3.044897 0.000000 2.415685 3.215050 2.612161 1.525471 4.571986 2.999467 0.000000 5.387708 2.553457 3.146704 4.574395 1.554236 3.685434 5.598262 0.000000 6.191000 2.455673 3.851058 4.902242 1.542154 4.422022 5.387877 2.553696 0.000000 3.748026 3.226467 3.256442 2.551408 4.457367 3.642445 1.418641 5.751494 4.891663 0.000000 2.705456 4.514809 3.652760 2.558732 5.794060 3.626218 1.416419 6.750184 6.704610 2.443928 0.000000 4.863191 4.520171 4.560160 3.853008 5.600786 4.647174 2.457309 6.988104 5.885707 1.412766 2.822845 0.000000 4.114638 5.514545 4.852203 3.858279 6.714317 4.636523 2.456053 7.831660 7.461079 2.821856 1.413785 2.442102 0.000000 5.016405 5.523821 5.229265 4.370548 6.638299 5.077896 2.845100 7.941913 7.113303 2.452468 2.452945 1.414752 1.413568 0.000000 2.522401 2.164274 1.126296 2.156433 2.922456 2.162615 3.499067 2.921835 4.303756 4.296162 4.403207 5.626068 5.709446 6.230405 0.000000 2.119050 2.546953 2.174953 1.115998 4.002806 3.500135 2.163212 4.646858 4.780192 2.793862 3.314395 4.143158 4.510189 4.848200 2.563257 0.000000 5.251365 2.097742 2.790395 4.186871 1.106254 2.673822 4.644562 2.172763 2.157782 4.525715 5.711648 5.507075 6.517998 6.435366 3.293940 4.559167 0.000000 3.875121 1.032793 2.085727 2.631967 2.084081 3.409448 3.516832 2.848975 2.620990 3.482848 4.887606 4.827618 5.921432 5.903974 2.488184 2.246211 2.963580 0.000000 2.758056 3.443711 2.171183 2.710896 4.108283 1.104369 3.060124 4.584902 5.506791 4.020214 3.270867 4.919359 4.331133 5.056652 2.535081 3.774036 3.759965 4.227504 0.000000 3.741768 2.703823 2.184749 2.931510 3.215444 1.103334 2.808583 4.219458 4.340298 3.107925 3.413522 3.892179 4.142262 4.354206 3.089751 3.823026 2.656807 3.660674 1.791105 0.000000 4.019186 2.886593 2.201457 3.537094 2.876040 1.104704 4.089341 3.212627 4.329897 4.625628 4.713885 5.606760 5.682002 6.079861 2.461850 4.352239 2.320981 3.822169 1.786644 1.795553 0.000000 6.427245 3.499974 4.140479 5.619404 2.204824 4.424964 6.555987 1.105980 2.820155 6.622067 7.680599 7.778257 8.698353 8.747906 3.944276 5.730732 2.505843 3.844994 5.336627 4.868680 3.752497 0.000000 5.544193 2.861097 3.547823 4.754410 2.203433 4.430718 5.910014 1.107461 2.802308 6.058326 7.134942 7.363995 8.273050 8.379630 3.178344 4.577711 3.099407 2.745592 5.270330 5.005442 4.122884 1.789832 0.000000 4.865296 2.820978 2.850429 4.319456 2.213484 3.228473 5.449356 1.105838 3.523583 5.862092 6.449820 7.121115 7.613650 7.913745 2.351448 4.563173 2.545886 3.232298 3.948734 3.993322 2.651916 1.785655 1.792033 0.000000 6.307794 2.677469 4.074801 4.912908 2.185988 4.530187 5.083848 3.514194 1.103705 4.334186 6.373888 5.143148 6.949256 6.424797 4.764805 4.821050 2.488815 2.911159 5.603502 4.188550 4.610655 3.819183 3.825514 4.371332 0.000000 7.134839 3.428669 4.717888 5.901819 2.195567 5.092904 6.390702 2.788584 1.104828 5.892990 7.662647 6.808695 8.387706 8.016632 5.075064 5.837933 2.518173 3.660620 6.188609 5.009796 4.789779 2.602009 3.119352 3.815866 1.795553 0.000000 6.308280 2.743539 4.171381 5.037830 2.196237 5.052062 5.660870 2.832979 1.108440 5.180103 7.045811 6.252677 7.867847 7.531560 4.488440 4.673146 3.090323 2.467956 6.083015 5.084631 5.052054 3.214799 2.628871 3.841923 1.791657 1.786149 0.000000 4.146715 2.617325 3.126306 2.742989 3.771113 3.767710 2.174542 5.120957 3.971566 1.094658 3.433499 2.180455 3.916254 3.445212 4.141510 2.693222 4.004367 2.734982 4.390562 3.297355 4.608656 5.963852 5.342269 5.412681 3.393261 5.001732 4.175380 0.000000 2.281076 4.955758 3.830619 2.745566 6.215061 3.762605 2.165261 6.962474 7.288668 3.428678 1.093072 3.915777 2.186294 3.447885 4.339759 3.571193 6.144894 5.316780 3.124908 3.820978 4.789395 7.911595 7.331625 6.501143 7.093373 8.227333 7.606783 4.327614 0.000000 0.990557 3.823914 2.572836 2.017926 4.957110 3.381585 3.279260 5.048245 6.202636 4.521754 3.687333 5.730624 5.099075 5.975245 2.167147 2.414258 5.298930 3.872626 3.052176 4.186958 4.047729 6.086003 5.108178 4.431517 6.488002 7.093432 6.244945 4.748263 3.213964 0.000000 5.853194 4.969151 5.285819 4.725599 5.894343 5.397905 3.447384 7.370009 5.904311 2.175279 3.919100 1.096269 3.437447 2.180497 6.376252 4.880703 5.802956 5.226377 5.806263 4.558111 6.266288 8.080452 7.728101 7.646357 5.018157 6.765654 6.262217 2.508071 5.012001 6.676022 0.000000 4.721782 6.516360 5.730925 4.733127 7.692360 5.383780 3.445721 8.751642 8.503149 3.918142 2.175826 3.437579 1.096310 2.179320 6.507626 5.428139 7.439176 6.945757 4.904143 4.937420 6.388289 9.607739 9.221676 8.450395 8.004517 9.407944 8.934138 5.012541 2.517206 5.691472 4.346523 0.000000 6.077025 6.528092 6.291409 5.466745 7.571648 6.049115 3.941298 8.924157 7.952754 3.446330 3.447097 2.183301 2.182691 1.096202 7.306595 5.922258 7.307731 6.917034 6.012567 5.250158 7.007745 9.684874 9.388785 8.925057 7.180490 8.811049 8.400200 4.352216 4.356816 7.045265 2.515607 2.514923 0.000000 C12H19NO 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 0 174.13449999999995 AuxInfo=1/0/N:8,9,6,14,12,13,10,11,5,3,7,4,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33ONCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s3;s4;s5;s5;s7;s7;s10;s11;s12s13;s3;s4;s5;s2;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s1;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1485518 0.3879607 0.3225803 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= 7503 NPrTT= 37479 LenC2= 7006 LenP2D= 23360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.96D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 176 176 176 177 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -597.512574570475 -597.604868131574 -0.092293561099 -597.815302845037 -0.210434713463 -597.821906322907 -0.006603477870 -597.826043334956 -0.004137012048 -597.826236345672 -0.000193010717 -597.826258192901 -0.000021847229 -597.826260649249 -0.000002456348 -597.826385264197 -0.000124614948 -597.826385764781 -0.000000500584 -597.826385717059 0.000000047722 -597.826385832009 -0.000000114950 -597.826385834333 -0.000000002324 -597.826385834628 -0.000000000295 -597.826385834674 -0.000000000047 -597.826385834683 -0.000000000008 -597.826385835 16 5.946461788100e+02 -3.200177289834e+03 1.103035768142e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890030. IVT= 116104 IEndB= 116104 NGot= 402653184 MDV= 275630735 LenX= 275630735 LenY= 275598610 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129783551. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.62D-15 1.00D-09 XBig12= 2.17D+02 7.31D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.62D-15 1.00D-09 XBig12= 4.43D+01 1.66D+00. 99 vectors produced by pass 2 Test12= 6.62D-15 1.00D-09 XBig12= 2.04D-01 5.54D-02. 99 vectors produced by pass 3 Test12= 6.62D-15 1.00D-09 XBig12= 2.78D-05 6.13D-04. 49 vectors produced by pass 4 Test12= 6.62D-15 1.00D-09 XBig12= 4.91D-09 7.40D-06. 3 vectors produced by pass 5 Test12= 6.62D-15 1.00D-09 XBig12= 3.48D-13 4.09D-08. 2 vectors produced by pass 6 Test12= 6.62D-15 1.00D-09 XBig12= 2.68D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 450 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.405 4.863 144.648 14.710 -3.024 97.913 264.179 4.290 269.451 40.484 -7.684 166.845 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1708.100S Tue May 9 05:24:05 2017 -18.76165 -13.98176 -9.95502 -9.93500 -9.93007 -9.90194 -9.89356 -9.89323 -9.89247 -9.88914 -9.88689 -9.88570 -9.88475 -9.87756 -0.93160 -0.82765 -0.76295 -0.71410 -0.67816 -0.65893 -0.65298 -0.61808 -0.60718 -0.55042 -0.53167 -0.51586 -0.50306 -0.45303 -0.44887 -0.43623 -0.41666 -0.40760 -0.39163 -0.38710 -0.37473 -0.36169 -0.35863 -0.35681 -0.34192 -0.33495 -0.32279 -0.32099 -0.31268 -0.30389 -0.30230 -0.29398 -0.29128 -0.28478 -0.27004 -0.22597 -0.21140 -0.20473 -0.17206 -0.02594 -0.02237 0.03989 0.06171 0.08503 0.09341 0.10314 0.10940 0.11081 0.11497 0.12372 0.13746 0.13793 0.14180 0.14602 0.15234 0.15712 0.16371 0.16667 0.17230 0.17483 0.18383 0.19614 0.20275 0.20433 0.20915 0.21304 0.22074 0.22794 0.23742 0.24100 0.25399 0.26253 0.27280 0.28448 0.29031 0.29860 0.30867 0.31760 0.32373 0.32924 0.33730 0.34453 0.35301 0.36278 0.36741 0.37557 0.37937 0.38995 0.39647 0.40770 0.41298 0.42102 0.42285 0.43027 0.44399 0.44884 0.46376 0.48500 0.48524 0.50622 0.50975 0.53036 0.55863 0.56526 0.57827 0.60681 0.63099 0.64682 0.65803 0.67643 0.68424 0.72567 0.74147 0.75851 0.78794 0.80824 0.82791 0.89247 0.90472 0.90999 0.92413 0.93967 0.95110 0.95618 0.99219 1.01346 1.01608 1.03983 1.04982 1.06252 1.07152 1.07347 1.08691 1.10914 1.12726 1.13527 1.15607 1.15815 1.17553 1.20738 1.23124 1.26320 1.29070 1.30316 1.32863 1.36071 1.39796 1.51642 1.57212 1.74989 22.33260 22.49561 22.53917 22.57164 22.59018 22.63319 22.64071 22.64757 22.65686 22.68404 22.69850 22.79536 31.52617 41.53135 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 O 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 -0.461940 -0.320766 -0.061801 -0.237021 -0.055160 -0.725819 0.418619 -0.687991 -0.707740 -0.386132 -0.398329 -0.237811 -0.224423 -0.244945 0.166497 0.191193 0.225271 0.231384 0.240812 0.246796 0.209772 0.216578 0.201365 0.222310 0.238112 0.209755 0.195799 0.254926 0.281673 0.335555 0.220203 0.220581 0.222677 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 O N C C C C C C C C C C C C -0.126385 -0.089382 0.104696 -0.045828 0.170111 -0.028440 0.418619 -0.047738 -0.064074 -0.131206 -0.116656 -0.017608 -0.003841 -0.022268 0.00000 -1.24114360e+00 -1.01325029e-01 -1.28359798e-01 1.70405492e+02 4.86341411e+00 1.44647779e+02 1.47104575e+01 -3.02364176e+00 9.79125672e+01 -5.7624 -4.1897 -0.0005 -0.0004 0.0002 8.3241 21.7662 47.5177 51.4858 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3955 47.4745 51.4698 99.4512 126.8956 133.6856 204.0068 209.4647 235.5459 245.9347 251.5679 276.1987 296.0577 315.3424 357.0522 390.3171 402.4911 424.8142 437.2577 463.5801 540.3931 550.5338 617.0420 649.4772 679.2270 702.9223 748.8740 806.6391 829.8735 850.7308 854.2501 906.2939 912.5319 926.4851 937.2486 975.3653 977.7720 990.7264 997.5616 1002.4323 1029.1158 1056.9332 1083.9608 1094.9446 1129.7507 1139.8277 1153.4111 1170.2730 1174.1643 1187.7714 1192.2276 1220.4015 1272.3561 1298.8534 1317.9380 1321.1006 1323.7173 1342.2000 1370.2599 1382.0714 1385.0017 1387.2184 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