Gaussian 09 GINC-KIMIK2022 CBGUSER 000295636 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:16,14,15,12,13,10,8,6,5,9,11,4,7,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,13.3,16.1/rA:33OO1NCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s2s3s6;s3;s1s4;s8;s10;s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17289.inp" -scrdir="/scratch/" chk=000295636.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295636 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 16 14 12 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 15.9949146 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 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 0 0 2 0 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 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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 9 28 7 5 7 8 5 6 9 17 18 19 7 20 21 10 22 23 24 25 11 26 27 12 13 14 29 15 30 16 31 16 32 33 1.4326 0.9779 1.2147 1.4874 1.4048 1.4757 1.5545 1.5429 1.5365 1.1164 1.1088 1.1106 1.5199 1.1046 1.107 1.5392 1.114 1.1194 1.1042 1.1078 1.5047 1.1134 1.1094 1.4046 1.4028 1.3974 1.0873 1.3969 1.0928 1.398 1.0886 1.3986 1.0896 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 7 5 5 5 6 6 9 3 3 3 4 4 18 4 4 4 7 7 20 2 2 3 3 3 3 10 10 22 1 1 1 4 4 24 8 8 8 11 11 26 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 28 7 8 8 6 9 17 9 17 17 4 18 19 18 19 19 7 20 21 20 21 21 3 6 6 10 22 23 22 23 23 4 24 25 24 25 25 11 26 27 26 27 27 12 13 13 14 29 29 15 30 30 16 31 31 16 32 32 15 33 33 110.6935 112.5811 121.0071 122.6461 105.8571 111.2426 109.6447 112.521 109.6073 107.947 105.1329 109.3178 111.4048 112.7115 110.8121 107.5062 106.6498 113.2917 111.7481 109.9351 109.3732 105.8361 123.875 127.4094 108.6303 114.5563 108.1717 107.4585 109.2984 110.1615 106.8993 110.455 109.6194 102.2897 112.6228 112.0022 109.3544 115.0736 108.3409 109.3698 108.2825 110.2722 104.995 119.2028 121.384 119.3951 120.2002 120.2616 119.5373 120.1573 120.3508 119.4802 120.2448 119.8036 119.9516 120.3391 119.6164 120.0445 119.6633 120.1849 120.1518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 7 7 7 8 8 8 5 5 8 8 5 5 5 7 7 7 6 6 6 9 9 9 17 17 17 5 5 5 9 9 9 17 17 17 5 5 5 6 6 6 17 17 17 4 4 20 20 21 21 3 3 3 22 22 22 23 23 23 8 8 26 26 27 27 10 10 13 13 10 10 12 12 11 11 29 29 11 11 30 30 12 12 31 31 13 13 32 32 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 9 9 9 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 24 25 4 18 19 4 18 19 2 6 2 6 10 22 23 10 22 23 3 18 19 3 18 19 3 18 19 7 20 21 7 20 21 7 20 21 1 24 25 1 24 25 1 24 25 2 3 2 3 2 3 11 26 27 11 26 27 11 26 27 12 13 12 13 12 13 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 33 -63.0861 61.5813 177.5413 -11.2868 -132.5267 108.8021 -169.9716 68.7885 -49.8826 -174.5648 8.5775 -16.281 166.8612 54.0184 -68.1494 176.7662 -102.4907 135.3415 20.2571 9.2274 128.2193 -111.2534 -113.2943 5.6976 126.2249 127.3787 -113.6294 6.8979 -4.5849 -125.6624 114.8919 117.1186 -3.9588 -123.4046 -122.7611 116.1615 -3.2843 -162.1659 74.9 -48.8538 79.2437 -43.6904 -167.4442 -41.8312 -164.7653 71.4809 -178.8316 -2.1162 -55.6368 121.0786 60.1634 -123.1211 51.1174 172.4482 -73.6304 172.6703 -65.9989 47.9225 -70.1573 51.1735 165.0949 -140.098 41.4604 98.5395 -79.9021 -15.8232 165.7352 -178.3229 1.352 0.1501 179.8251 178.396 -2.8524 -0.0426 178.7089 -0.1035 179.8417 -179.7808 0.1644 -0.1122 179.7911 -178.8746 1.0287 -0.0514 179.9384 -179.9966 -0.0067 0.1594 -179.8305 -179.7436 0.2666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 198 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= 8515 NPrTT= 43165 LenC2= 7902 LenP2D= 26419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.43D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00126 0.00358 0.00468 0.00526 0.00793 0.00863 0.01217 0.01569 0.02054 0.02078 0.02096 0.02108 0.02111 0.02118 0.02119 0.02124 0.02330 0.03187 0.03740 0.04180 0.04267 0.04650 0.04843 0.04970 0.05217 0.05319 0.05592 0.05649 0.05857 0.06052 0.08251 0.08317 0.08742 0.09673 0.09929 0.10104 0.12068 0.13029 0.13359 0.13402 0.14035 0.15964 0.15984 0.15996 0.16003 0.16034 0.17380 0.18638 0.21887 0.21992 0.22004 0.22949 0.23010 0.23311 0.23859 0.24659 0.25397 0.26232 0.26480 0.27710 0.29233 0.29562 0.31225 0.31728 0.32029 0.32123 0.32239 0.32497 0.32633 0.32685 0.32821 0.32914 0.32941 0.33213 0.33245 0.33505 0.34668 0.34879 0.34994 0.35091 0.35126 0.35876 0.40553 0.41569 0.41766 0.44199 0.45034 0.45757 0.45871 0.49880 0.51772 0.85464 RFO step: Lambda=-2.71198038D-08. 1 2 0.00124481 0.00000066 0.00000038 0.00000014 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.77325 1.87119 2.39233 2.78585 2.62554 2.77007 2.95083 2.93740 2.92196 2.08532 2.09474 2.09464 2.90255 2.08817 2.08955 2.92822 2.09651 2.08788 2.10250 2.08493 2.88566 2.09774 2.09346 2.68293 2.68222 2.66955 2.07500 2.67182 2.07123 2.67242 2.07136 2.67153 2.07099 2.07080 1.91066 1.98403 2.15062 2.14455 1.80513 1.93144 1.93551 1.96402 1.94698 1.88125 1.81513 1.93022 1.93402 1.95646 1.94510 1.88337 1.83639 1.99802 1.95726 1.91516 1.89210 1.86305 2.18831 2.21891 1.87582 1.99091 1.91381 1.84981 1.89096 1.94161 1.87328 1.96872 1.94255 1.81489 1.92136 1.91873 1.89364 2.02796 1.85776 1.91219 1.90955 1.90444 1.84270 2.07936 2.13688 2.06639 2.11464 2.08286 2.08567 2.10393 2.10211 2.07705 2.09395 2.09254 2.09669 2.10402 2.08430 2.09485 2.08338 2.09946 2.10034 -1.15383 1.01587 3.05123 -0.29110 -2.39456 1.80086 2.94392 0.84045 -1.24732 -3.09387 0.03059 -0.04533 3.07913 0.96475 -1.15942 3.10697 -2.07495 2.08408 0.06728 0.41695 2.50266 -1.66748 -1.69025 0.39547 2.50851 2.50607 -1.69140 0.42164 -0.40504 -2.50899 1.64830 1.67990 -0.42405 -2.54995 -2.48628 1.69295 -0.43294 -3.06370 1.03820 -1.04694 1.20961 -0.97168 -3.05682 -0.94448 -3.12577 1.07227 -2.91333 0.24578 -0.75569 2.40343 1.27289 -1.85118 0.97713 3.10807 -1.19060 3.11385 -1.03839 0.94612 -1.11417 1.01677 3.00128 -2.64599 0.53172 1.53382 -1.57166 -0.47427 2.70344 -3.09576 0.04009 0.01118 -3.13616 3.09637 -0.05993 -0.00936 3.11752 -0.00521 3.13842 -3.14105 0.00258 0.00164 3.13897 -3.12544 0.01189 -0.00274 -3.14036 3.13680 -0.00081 0.00451 -3.14106 -3.13279 0.00482 -0.00005 0.00001 -0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 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 0.00000 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 -0.00004 0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 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-0.00023 -0.00019 -0.00009 -0.00008 -0.00004 -0.00013 -0.00013 -0.00009 0.00050 0.00039 0.00055 0.00044 0.00060 0.00049 0.00054 0.00048 0.00047 0.00042 0.00037 0.00036 0.00041 0.00035 0.00034 -0.00079 -0.00072 -0.00079 -0.00073 -0.00072 -0.00066 0.00008 0.00009 0.00002 0.00003 -0.00008 -0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00004 0.00000 -0.00003 -0.00004 -0.00002 -0.00002 0.00003 0.00004 0.00000 0.00000 -0.00012 0.00000 -0.00004 -0.00009 0.00004 -0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00006 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00003 0.00003 -0.00001 0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00008 0.00008 0.00001 -0.00005 0.00003 0.00007 -0.00006 0.00000 0.00000 -0.00005 0.00003 -0.00001 0.00002 0.00002 -0.00005 0.00003 -0.00004 0.00009 -0.00005 0.00003 -0.00004 0.00007 -0.00004 0.00002 -0.00002 0.00003 -0.00003 0.00000 -0.00001 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-0.00032 0.00044 0.00031 0.00032 0.00051 0.00038 0.00039 0.00044 0.00031 0.00031 -0.00064 -0.00079 -0.00086 -0.00080 -0.00095 -0.00102 -0.00074 -0.00089 -0.00096 -0.00087 -0.00078 -0.00069 -0.00075 -0.00065 -0.00056 -0.00076 -0.00066 -0.00057 0.00074 0.00063 0.00085 0.00074 0.00095 0.00084 -0.00001 -0.00002 -0.00003 -0.00015 -0.00016 -0.00017 -0.00019 -0.00020 -0.00021 -0.00090 -0.00081 -0.00093 -0.00085 -0.00084 -0.00076 0.00012 0.00008 0.00004 0.00000 -0.00011 -0.00010 -0.00003 -0.00002 -0.00002 -0.00002 0.00003 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00004 0.00001 0.00002 2.77309 1.87120 2.39228 2.78573 2.62557 2.77006 2.95084 2.93736 2.92200 2.08532 2.09477 2.09463 2.90264 2.08814 2.08958 2.92817 2.09652 2.08789 2.10253 2.08496 2.88568 2.09774 2.09348 2.68291 2.68222 2.66954 2.07500 2.67181 2.07123 2.67241 2.07136 2.67153 2.07099 2.07081 1.91067 1.98407 2.15050 2.14472 1.80507 1.93133 1.93564 1.96403 1.94695 1.88130 1.81507 1.93018 1.93413 1.95640 1.94517 1.88337 1.83628 1.99810 1.95717 1.91531 1.89201 1.86311 2.18827 2.21903 1.87574 1.99100 1.91372 1.84989 1.89086 1.94165 1.87329 1.96879 1.94250 1.81500 1.92128 1.91873 1.89361 2.02811 1.85774 1.91219 1.90948 1.90438 1.84269 2.07930 2.13692 2.06641 2.11463 2.08289 2.08565 2.10392 2.10211 2.07707 2.09395 2.09251 2.09672 2.10402 2.08432 2.09484 2.08339 2.09948 2.10031 -1.15329 1.01630 3.05166 -0.29115 -2.39448 1.80090 2.94291 0.83958 -1.24823 -3.09435 0.03023 -0.04487 3.07970 0.96532 -1.15870 3.10769 -2.07541 2.08376 0.06696 0.41739 2.50298 -1.66717 -1.68973 0.39585 2.50890 2.50651 -1.69108 0.42196 -0.40567 -2.50978 1.64744 1.67911 -0.42500 -2.55097 -2.48702 1.69206 -0.43391 -3.06457 1.03742 -1.04764 1.20887 -0.97233 -3.05738 -0.94524 -3.12644 1.07170 -2.91260 0.24640 -0.75483 2.40417 1.27385 -1.85034 0.97712 3.10806 -1.19063 3.11370 -1.03855 0.94595 -1.11436 1.01657 3.00107 -2.64688 0.53091 1.53289 -1.57250 -0.47511 2.70268 -3.09564 0.04016 0.01122 -3.13616 3.09626 -0.06004 -0.00939 3.11750 -0.00524 3.13840 -3.14102 0.00261 0.00164 3.13899 -3.12546 0.01189 -0.00276 -3.14038 3.13679 -0.00084 0.00454 -3.14102 -3.13279 0.00484 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000008 0.005388 0.001245 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.330455e-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 R34 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 9 28 7 5 7 8 5 6 9 17 18 19 7 20 21 10 22 23 24 25 11 26 27 12 13 14 29 15 30 16 31 16 32 33 1.4675 0.9902 1.266 1.4742 1.3894 1.4659 1.5615 1.5544 1.5462 1.1035 1.1085 1.1084 1.536 1.105 1.1057 1.5495 1.1094 1.1049 1.1126 1.1033 1.527 1.1101 1.1078 1.4197 1.4194 1.4127 1.098 1.4139 1.096 1.4142 1.0961 1.4137 1.0959 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 5 5 7 5 5 5 6 6 9 3 3 3 4 4 18 4 4 4 7 7 20 2 2 3 3 3 3 10 10 22 1 1 1 4 4 24 8 8 8 11 11 26 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 28 7 8 8 6 9 17 9 17 17 4 18 19 18 19 19 7 20 21 20 21 21 3 6 6 10 22 23 22 23 23 4 24 25 24 25 25 11 26 27 26 27 27 12 13 13 14 29 29 15 30 30 16 31 31 16 32 32 15 33 33 109.4726 113.6767 123.2212 122.8738 103.4262 110.6631 110.8967 112.5299 111.5537 107.7875 103.9996 110.5937 110.8113 112.0967 111.4462 107.9093 105.2175 114.4779 112.1427 109.7307 108.4093 106.7448 125.3808 127.1343 107.4768 114.0709 109.6533 105.9864 108.344 111.2463 107.3311 112.7995 111.3001 103.9854 110.0861 109.9349 108.4975 116.1937 106.4416 109.5606 109.4094 109.1166 105.5789 119.1388 122.4345 118.3954 121.16 119.3393 119.4999 120.5466 120.4418 119.0063 119.9747 119.894 120.1312 120.5515 119.4219 120.0262 119.3687 120.2904 120.3405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 28 7 7 7 8 8 8 5 5 8 8 5 5 5 7 7 7 6 6 6 9 9 9 17 17 17 5 5 5 9 9 9 17 17 17 5 5 5 6 6 6 17 17 17 4 4 20 20 21 21 3 3 3 22 22 22 23 23 23 8 8 26 26 27 27 10 10 13 13 10 10 12 12 11 11 29 29 11 11 30 30 12 12 31 31 13 13 32 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 9 9 9 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 24 25 4 18 19 4 18 19 2 6 2 6 10 22 23 10 22 23 3 18 19 3 18 19 3 18 19 7 20 21 7 20 21 7 20 21 1 24 25 1 24 25 1 24 25 2 3 2 3 2 3 11 26 27 11 26 27 11 26 27 12 13 12 13 12 13 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 -66.1098 58.2052 174.8226 -16.6787 -137.1983 103.1814 168.674 48.1544 -71.4659 -177.2658 1.7527 -2.5973 176.4212 55.276 -66.4296 178.0165 -118.8856 119.4088 3.8549 23.8894 143.3921 -95.5396 -96.844 22.6587 143.727 143.5875 -96.9098 24.1584 -23.2068 -143.7547 94.4406 96.2514 -24.2965 -146.1011 -142.4534 96.9987 -24.8059 -175.537 59.4844 -59.9854 69.3056 -55.673 -175.1428 -54.115 -179.0936 61.4366 -166.9218 14.082 -43.2976 137.7061 72.9314 -106.0648 55.9855 178.0793 -68.2163 178.4107 -59.4955 54.2089 -63.8374 58.2564 171.9608 -151.6038 30.4656 87.8814 -90.0492 -27.1737 154.8957 -177.374 2.2967 0.6406 -179.6887 177.4092 -3.4339 -0.5362 178.6207 -0.2987 179.8183 -179.969 0.1481 0.0942 179.8498 -179.0747 0.681 -0.1571 -179.9293 179.7256 -0.0466 0.2583 -179.9697 -179.4959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:16,14,15,12,13,10,8,6,5,9,11,4,7,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,13.3,16.1/rA:33OO1NCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s2s3s6;s3;s1s4;s8;s10;s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.514799 0.000000 4.690181 2.313254 0.000000 2.439614 3.641071 2.415764 0.000000 3.790188 3.563587 1.487379 1.554487 0.000000 3.166349 2.455380 2.376473 1.542853 2.471329 0.000000 4.494616 1.214724 1.404762 2.456477 2.406302 1.519904 0.000000 6.121958 2.904754 1.475715 3.824929 2.579043 3.784255 2.527385 0.000000 1.432604 4.655668 3.462100 1.536504 2.551087 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173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13230 0.85953 0.94471 0.88968 1.26559 1.01638 1.17911 0.49347 0.24507 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AuxInfo=1/0/N:16,14,15,12,13,10,8,6,5,9,11,4,7,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,13.3,16.1/rA:33OO1NCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s2s3s6;s3;s1s4;s8;s10;s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.204545 0.000000 4.532586 2.360058 0.000000 2.510607 3.681275 2.392775 0.000000 3.874717 3.611096 1.474208 1.561510 0.000000 3.140981 2.511884 2.360369 1.554407 2.445744 0.000000 4.265503 1.265965 1.389377 2.455349 2.397644 1.535966 0.000000 5.860211 2.925255 1.465857 3.806878 2.586486 3.776952 2.507993 0.000000 1.467538 4.425563 3.271484 1.546235 2.556003 2.578544 3.346665 4.520090 0.000000 6.906761 4.060787 2.530358 4.594187 3.158642 4.706855 3.618322 1.549549 5.543295 0.000000 7.341260 4.121995 3.094780 4.878254 3.669350 4.727817 3.788364 2.611861 6.123488 1.527025 0.000000 8.088275 5.411268 4.207476 5.579431 4.380925 5.622996 4.950536 3.863678 6.903410 2.541415 1.419746 0.000000 7.433315 3.447487 3.320154 5.075512 4.196096 4.480614 3.475703 3.054723 6.372181 2.582892 1.419369 2.438629 0.000000 8.848896 6.043750 5.218745 6.360436 5.387678 6.221898 5.695126 5.043196 7.801533 3.852040 2.467151 1.412663 2.825999 0.000000 8.250731 4.367476 4.529096 5.918938 5.234489 5.206830 4.467056 4.449941 7.332009 3.875911 2.460385 2.813315 1.413867 2.441204 0.000000 8.928484 5.608294 5.357438 6.517537 5.762556 6.041970 5.495673 5.285360 8.000324 4.379686 2.853858 2.447810 2.455532 1.414185 1.413712 0.000000 2.698198 4.557024 3.290371 1.103501 2.210261 2.212283 3.353467 4.665828 2.156629 5.201832 5.291990 5.747351 5.533950 6.384623 6.188903 6.593137 0.000000 4.035718 4.383826 2.133452 2.229192 1.108488 3.362544 3.240308 2.827848 2.603206 3.388590 4.246279 4.896075 4.983180 6.048564 6.116288 6.587786 2.828296 0.000000 4.637583 4.179506 2.136130 2.220950 1.108435 3.011588 3.029717 2.984037 3.446218 3.001586 3.192256 3.591240 3.883346 4.528145 4.759012 5.044875 2.399525 1.792496 0.000000 2.807742 2.778267 3.207639 2.249579 3.379630 1.105010 2.173988 4.554477 2.686551 5.652354 5.730704 6.688890 5.358878 7.254711 6.044998 6.969644 2.856813 4.145956 4.062991 0.000000 3.857255 2.918404 2.987911 2.221373 3.007172 1.105740 2.157442 4.321862 3.476970 4.979477 4.654391 5.386946 4.257160 5.747220 4.698244 5.439676 2.417039 4.049944 3.201876 1.774194 0.000000 5.927959 3.662432 2.115060 4.161416 2.930342 4.382138 3.221005 1.109427 4.527756 2.171178 3.534136 4.663767 4.125576 5.944435 5.529444 6.311095 5.073182 2.747915 3.494614 5.050439 5.096297 0.000000 6.335244 2.423452 2.064350 4.422892 3.451444 4.017187 2.527570 1.104860 5.110237 2.205136 2.928960 4.321718 2.908354 5.344683 4.278848 5.332174 5.338750 3.814619 3.885992 4.644373 4.521781 1.783769 0.000000 2.139571 4.013636 3.059997 2.193251 2.797017 2.798480 3.115451 4.121421 1.112597 5.361351 6.111464 7.064885 6.308488 8.050093 7.391646 8.201059 3.086067 2.728552 3.857277 2.772916 3.861356 3.981998 4.583951 0.000000 2.038025 5.333633 3.803093 2.184357 2.795033 3.527775 4.196186 4.894997 1.103299 5.758359 6.458057 7.101135 6.920238 8.075372 7.913741 8.451036 2.498616 2.456960 3.558552 3.765849 4.338120 4.744114 5.644857 1.798344 0.000000 7.846301 4.696734 3.439872 5.622112 4.178816 5.688549 4.465661 2.146413 6.456069 1.110077 2.165804 3.038378 3.097424 4.304899 4.344175 4.838926 6.280168 4.262424 4.083700 6.572210 5.997984 2.449732 2.483255 6.153057 6.642013 0.000000 6.792849 4.822239 2.861113 4.505825 2.961488 4.969519 4.136529 2.185818 5.389761 1.107811 2.160337 2.643138 3.439461 4.043290 4.600835 4.849283 4.984295 2.945872 2.647448 5.962349 5.267032 2.462512 3.108873 5.335501 5.398201 1.766367 0.000000 0.990189 4.775120 4.573226 2.751394 4.188641 2.849494 4.009158 5.925918 2.025578 7.058770 7.392691 8.229589 7.295795 8.911854 8.053326 8.835118 3.049025 4.531879 4.971558 2.202533 3.530536 6.094403 6.239358 2.402943 2.875696 7.987814 7.095375 0.000000 8.290183 6.132230 4.576009 5.825288 4.507351 6.140420 5.533440 4.166996 7.044022 2.727812 2.179237 1.098040 3.434661 2.174617 3.911344 3.439575 5.940719 4.802202 3.661408 7.230236 6.003802 4.759730 4.812840 7.240319 7.071525 3.130286 2.402726 8.555134 0.000000 7.108380 2.566486 3.011696 4.931060 4.183871 4.129700 2.907535 2.736769 6.085039 2.815552 2.189144 3.440087 1.096046 3.921757 2.168691 3.439679 5.559749 4.965371 4.158545 4.860069 4.062206 3.791180 2.247512 5.866310 6.744584 3.256178 3.810724 6.873847 4.351723 0.000000 9.563472 7.097018 6.145999 7.098714 6.139259 7.085398 6.678021 5.994079 8.540372 4.718003 3.455928 2.177285 3.922090 1.096118 3.437456 2.181204 6.995197 6.734876 5.181476 8.134475 6.564294 6.831703 6.374036 8.872394 8.725172 5.123720 4.726357 9.685676 2.499670 5.017855 0.000000 8.556314 4.391356 5.078977 6.380701 5.897372 5.433355 4.728801 5.089761 7.762709 4.753540 3.447795 3.909191 2.173106 3.436632 1.095921 2.179488 6.672241 6.842143 5.536284 6.123172 4.852924 6.180813 4.729926 7.784319 8.455847 5.184065 5.561134 8.236510 5.007224 2.483732 4.347041 0.000000 9.693751 6.428326 6.353967 7.347509 6.717319 6.802052 6.372771 6.353487 8.861058 5.475384 3.949679 3.442657 3.448802 2.182665 2.182775 1.095823 7.331192 7.581305 5.970577 7.677453 6.079692 7.392775 6.354106 9.114348 9.336407 5.910217 5.923375 9.559206 4.345956 4.342013 2.517131 2.515654 0.000000 0.9978594 0.2696167 0.2658731 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= 189 189 189 190 191 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 8515 NPrTT= 43165 LenC2= 7816 LenP2D= 25971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.04D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 190 190 190 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -709.538230689142 -709.533364093690 0.004866595451 -709.745289870158 -0.211925776468 -709.661779962152 0.083509908006 -709.831185533014 -0.169405570862 -709.847544881428 -0.016359348414 -709.848052086531 -0.000507205103 -709.848114311948 -0.000062225417 -709.848123029654 -0.000008717706 -709.848020832601 0.000102197052 -709.848020942323 -0.000000109722 -709.848021393390 -0.000000451067 -709.848021502402 -0.000000109012 -709.848021533048 -0.000000030646 -709.848021533526 -0.000000000477 -709.848021533916 -0.000000000390 -709.848021533920 -0.000000000005 -709.848021534 17 7.068700919204e+02 -3.864264752808e+03 1.342620603331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.24585878e-02 4.35333042e-01 -7.96779798e-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 8 7 6 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 0.017185208 -0.017016696 -0.008714344 -0.036905020 -0.006639729 0.061858599 -0.003511476 -0.009350285 -0.014674273 0.000946205 0.002376599 -0.006845923 -0.007595662 0.007351440 0.004275334 0.000377570 -0.010765515 -0.003729495 0.031267628 0.016888072 -0.047584876 0.006655659 0.006250759 0.015295270 -0.000740789 0.004739240 -0.009703915 -0.000501870 0.011240546 -0.005745826 0.004306796 0.006172583 -0.003263120 0.000470081 0.000471396 -0.002135261 0.000623043 0.003135362 0.008914929 -0.002753990 -0.004244269 -0.010411648 -0.003128103 -0.005342747 0.008860608 -0.004643219 -0.008763554 -0.000684968 0.004557516 0.006355049 0.004091199 0.001003938 -0.001283303 -0.000819285 -0.000017313 0.000725340 0.002164562 0.000613786 0.001628292 0.002169532 -0.001477199 0.002287575 0.001815532 -0.003159969 -0.002142592 0.000555138 0.006464085 -0.001883303 -0.006939204 -0.003788671 0.007321868 0.003555149 -0.004606957 0.003150710 0.003129144 0.003891902 0.000949194 0.001819799 -0.001021633 -0.001540237 0.000415441 -0.002021512 -0.006871506 0.008046251 0.002209321 0.004214834 -0.004919487 0.000010680 0.000034281 0.001111227 -0.001175941 -0.002097605 -0.004727038 -0.000941415 -0.002207022 0.003496820 -0.002592680 -0.005144776 -0.000675871 0.061858599 0.010897341 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -709.860130053681 -709.860178271886 -0.000048218205 -709.860178025465 0.000000246421 -709.860178478157 -0.000000452692 -709.860178525650 -0.000000047493 -709.860178545111 -0.000000019460 -709.860178545444 -0.000000000333 -709.860178545499 -0.000000000055 -709.860178545508 -0.000000000009 -709.860178546 9 7.062986753974e+02 -3.820740838550e+03 1.321116564596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.764875 -18.730702 -14.033355 -9.995393 -9.951834 -9.947700 -9.940221 -9.924642 -9.916122 -9.914342 -9.912544 -9.905895 -9.904220 -9.903943 -9.903095 -9.898522 -0.944890 -0.931724 -0.869666 -0.777468 -0.750228 -0.708180 -0.671748 -0.668102 -0.656639 -0.624659 -0.587158 -0.544058 -0.539916 -0.525880 -0.489550 -0.477451 -0.462117 -0.445337 -0.429642 -0.415250 -0.410657 -0.405033 -0.402438 -0.384563 -0.379472 -0.370630 -0.368333 -0.364318 -0.350481 -0.342266 -0.330764 -0.324323 -0.319709 -0.311948 -0.305458 -0.295706 -0.289669 -0.280213 -0.225887 -0.224227 -0.218278 -0.206439 -0.201748 -0.037045 -0.035784 -0.020576 0.030469 0.062140 0.074611 0.082057 0.090267 0.100580 0.103271 0.107352 0.115354 0.118581 0.125155 0.126701 0.135555 0.136875 0.142924 0.145650 0.154419 0.162762 0.166236 0.174430 0.183024 0.188407 0.192420 0.199308 0.206931 0.213895 0.227422 0.230231 0.238875 0.249554 0.258282 0.267035 0.281166 0.292429 0.298158 0.300674 0.308522 0.313954 0.327622 0.335088 0.338063 0.346595 0.351571 0.354137 0.358913 0.367659 0.378736 0.383358 0.395018 0.398859 0.402518 0.406940 0.412281 0.413662 0.427908 0.432540 0.444870 0.455485 0.464231 0.475030 0.483434 0.495352 0.512916 0.522027 0.532950 0.546465 0.552607 0.599275 0.619855 0.624259 0.631789 0.646119 0.668898 0.683542 0.698980 0.734262 0.743212 0.765124 0.789650 0.798655 0.813381 0.826254 0.848390 0.867154 0.904495 0.905604 0.921317 0.925028 0.950344 0.956220 0.966825 0.981987 0.999899 1.015877 1.021759 1.048163 1.082590 1.088419 1.100780 1.120370 1.125450 1.136697 1.155904 1.163281 1.184778 1.190101 1.254076 1.288383 1.306377 1.335991 1.378610 1.426954 1.484426 1.548502 1.660353 1.723991 22.309857 22.407719 22.483503 22.531964 22.557496 22.562926 22.591473 22.628416 22.640117 22.661357 22.672456 22.689598 22.782183 31.500148 41.484537 41.580819 29.118874 29.117557 22.045656 15.957567 15.959621 15.958201 15.958279 15.957838 15.956199 15.955465 15.956693 15.955987 15.954954 15.956202 15.955864 15.954332 2.380427 2.542942 2.081239 1.469265 1.470985 1.555713 1.600638 1.600924 1.588459 1.599017 1.539752 1.421881 1.447740 1.470775 1.416242 1.229468 1.106130 1.332937 1.205653 1.259101 1.327636 1.212408 1.328476 1.262982 1.375298 1.206214 1.459163 1.285232 1.343720 1.749952 1.628740 1.366046 1.325088 1.067002 1.467704 1.410856 1.490494 1.982711 2.215354 1.146959 1.205338 1.937387 2.316003 1.362836 1.396608 2.076274 1.502697 1.201529 1.371200 1.282341 1.416609 1.294340 1.218782 1.319367 1.575868 1.275796 1.521628 1.216706 1.426150 1.215582 1.235055 1.364613 1.252276 1.301457 1.308855 1.272154 1.439843 1.532478 1.181555 1.391935 1.646083 1.369233 1.620722 1.106474 1.108519 1.286088 1.171127 1.663048 1.465107 1.474782 1.493709 1.414648 1.893779 1.750241 1.762110 1.673333 1.532070 1.866451 1.694649 2.028131 2.004521 1.829601 1.983697 1.993043 1.967555 1.848601 1.948670 1.890185 1.927666 1.796646 2.414017 1.949965 2.086604 2.009157 1.679648 2.229128 1.626694 2.064100 2.663084 1.972142 2.426561 2.047229 1.943212 2.305904 2.054975 2.508918 2.893056 2.098951 2.223704 2.118690 2.373942 2.653214 2.306129 2.324443 2.662280 2.565838 2.792958 2.681025 2.849309 2.892612 2.753001 2.953990 2.878409 2.925724 2.976079 2.939331 2.942429 2.891609 2.906645 3.027004 2.933303 2.794228 2.912856 2.692585 2.783188 2.668215 2.803807 2.686642 2.717760 2.680913 2.611788 2.777387 2.744479 2.902387 2.756182 2.753364 3.158426 2.875154 3.108736 3.416660 4.721240 5.197903 57.409637 57.407944 57.405956 57.412723 57.405118 57.404680 57.402070 57.397136 57.396315 57.374177 57.380760 57.396702 57.381648 80.074434 105.850695 105.843127 7.062986753974D+02 PT3396.800S 2018-04-18T07:43:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N C 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 -0.423404 -0.234807 -0.141380 -0.080521 -0.422984 -0.574697 0.205850 -0.402747 -0.401569 -0.567307 0.513290 -0.453358 -0.380582 -0.230112 -0.256701 -0.254532 0.259547 0.224569 0.236899 0.231580 0.258097 0.223380 0.246621 0.204576 0.220759 0.234606 0.215006 0.340886 0.237981 0.273350 0.228407 0.236781 0.232515 0.00000 -9.94770 -9.94022 -9.92464 -9.91612 -9.91434 -9.91254 -9.90590 -9.90422 -9.90394 -9.90310 -9.89852 -0.94489 -0.93172 -0.86967 -0.77747 -0.75023 -0.70818 -0.67175 -0.66810 -0.65664 -0.62466 -0.58716 -0.54406 -0.53992 -0.52588 -0.48955 -0.47745 -0.46212 -0.44534 -0.42964 -0.41525 -0.41066 -0.40503 -0.40244 -0.38456 -0.37947 -0.37063 -0.36833 -0.36432 -0.35048 -0.34227 -0.33076 -0.32432 -0.31971 -0.31195 -0.30546 -0.29571 -0.28967 -0.28021 -0.22589 -0.22423 -0.21828 -0.20644 -0.20175 -0.03705 -0.03578 -0.02058 0.03047 0.06214 0.07461 0.08206 0.09027 0.10058 0.10327 0.10735 0.11535 0.11858 0.12516 0.12670 0.13555 0.13687 0.14292 0.14565 0.15442 0.16276 0.16624 0.17443 0.18302 0.18841 0.19242 0.19931 0.20693 0.21390 0.22742 0.23023 0.23887 0.24955 0.25828 0.26704 0.28117 0.29243 0.29816 0.30067 0.30852 0.31395 0.32762 0.33509 0.33806 0.34659 0.35157 0.35414 0.35891 0.36766 0.37874 0.38336 0.39502 0.39886 0.40252 0.40694 0.41228 0.41366 0.42791 0.43254 0.44487 0.45549 0.46423 0.47503 0.48343 0.49535 0.51292 0.52203 0.53295 0.54646 0.55261 0.59928 0.61985 0.62426 0.63179 0.64612 0.66890 0.68354 0.69898 0.73426 0.74321 0.76512 0.78965 0.79866 0.81338 0.82625 0.84839 0.86715 0.90450 0.90560 0.92132 0.92503 0.95034 0.95622 0.96682 0.98199 0.99990 1.01588 1.02176 1.04816 1.08259 1.08842 1.10078 1.12037 1.12545 1.13670 1.15590 1.16328 1.18478 1.19010 1.25408 1.28838 1.30638 1.33599 1.37861 1.42695 1.48443 1.54850 1.66035 1.72399 22.30986 22.40772 22.48350 22.53196 22.55750 22.56293 22.59147 22.62842 22.64012 22.66136 22.67246 22.68960 22.78218 31.50015 41.48454 41.58082 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 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0.51363 0.26163 0.50792 0.23778 0.51318 0.28682 0.51742 0.26048 0.50839 0.25601 0.51476 0.27086 0.49020 0.17434 0.51681 0.25554 0.51283 0.21695 0.51640 0.25878 0.51600 0.25248 0.51600 0.25568 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 O N C 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 -0.432875 -0.275384 -0.123594 -0.124739 -0.402936 -0.542253 0.196943 -0.405387 -0.366718 -0.533961 0.483677 -0.418281 -0.390089 -0.228626 -0.252780 -0.246847 0.252630 0.220325 0.243436 0.216866 0.261486 0.224740 0.254298 0.200003 0.222097 0.235603 0.214379 0.335462 0.227650 0.270220 0.224822 0.231520 0.228312 0.00000 -1.72895534e-01 4.60296485e-01 -1.14258834e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4395 1.1700 -2.9042 3.1617 -107.9732 -87.2738 -100.1738 4.4809 3.9490 -3.2309 -9.4996 11.1998 -1.7002 4.4809 3.9490 -3.2309 -132.0556 -21.3029 -48.5480 -13.4533 -16.9679 19.1062 -14.3294 -9.9113 3.6945 -13.9017 -5067.1948 -765.2536 -942.5861 159.7965 -151.8600 -16.1140 14.8442 -288.5229 14.2796 -774.1431 -738.3099 -267.6400 -43.8182 -89.0855 -12.5072 0 -709.8601785 5.694E-9 1.468E-5 -7.0627027,8.3267429,-1.2640402,3.3314112,2.9359981,-2.4021027 C01 [X(C13H17N1O2)] -0.1728955 0.4602965 -1.1425883 @ -0.000028549 0.000049544 -0.000012099 0.000018841 0.000028896 -0.000021350 0.000012919 -0.000018471 -0.000016955 -0.000015385 0.000006299 0.000018713 -0.000038428 0.000010491 0.000025101 0.000047976 -0.000010521 0.000000106 -0.000030493 -0.000014187 0.000019089 0.000010685 0.000003742 -0.000014486 0.000042187 -0.000043097 -0.000008708 0.000004100 0.000002413 0.000010834 -0.000012312 -0.000008755 -0.000020298 0.000003806 -0.000005481 0.000012310 -0.000010860 -0.000006789 0.000005969 -0.000003080 -0.000009646 0.000017268 0.000007947 0.000010683 0.000010564 0.000004316 0.000009423 0.000001440 -0.000000018 -0.000011396 0.000003451 0.000005711 0.000001620 -0.000004943 0.000004065 -0.000003995 -0.000000879 0.000002839 0.000004409 -0.000004986 -0.000013726 0.000006233 0.000002282 -0.000000967 0.000000022 -0.000024676 -0.000000593 0.000009118 -0.000003819 0.000002589 0.000010076 -0.000001465 -0.000001890 0.000001687 -0.000014011 0.000000368 -0.000002881 -0.000003699 -0.000002907 -0.000008221 -0.000012814 -0.000010150 -0.000006778 0.000007257 -0.000004468 -0.000008957 -0.000003831 0.000005812 0.000005863 0.000000581 -0.000000379 -0.000005588 0.000007681 0.000001444 0.000006142 0.000009105 -0.000001400 -0.000001901 0.000017268 202.1445999999999 AuxInfo=1/0/N:16,14,15,12,13,10,8,6,5,9,11,4,7,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,13.3,16.1/rA:33OO1NCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s2s3s6;s3;s1s4;s8;s10;s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000295636 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:16,14,15,12,13,10,8,6,5,9,11,4,7,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,13.3,16.1/rA:33OO1NCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s2s3s6;s3;s1s4;s8;s10;s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18107.inp" -scrdir="/scratch/" chk=000295636-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000295636 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 16 14 12 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 15.9949146 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 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 0 0 2 0 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 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| 0.000310 0.000082 0.116609 0.030234 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.087606e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1083.4654089620 194 452 194 59 59 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 0 202.1445999999999 AuxInfo=1/0/N:16,14,15,12,13,10,8,6,5,9,11,4,7,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,13.3,16.1/rA:33OO1NCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s2s3s6;s3;s1s4;s8;s10;s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.204545 0.000000 4.532586 2.360057 0.000000 2.510607 3.681275 2.392775 0.000000 3.874717 3.611096 1.474208 1.561509 0.000000 3.140982 2.511884 2.360368 1.554407 2.445744 0.000000 4.265503 1.265965 1.389377 2.455349 2.397644 1.535965 0.000000 5.860212 2.925255 1.465857 3.806878 2.586487 3.776951 2.507993 0.000000 1.467538 4.425563 3.271484 1.546235 2.556002 2.578544 3.346665 4.520090 0.000000 6.906761 4.060787 2.530358 4.594187 3.158643 4.706855 3.618322 1.549549 5.543296 0.000000 7.341260 4.121995 3.094781 4.878254 3.669351 4.727818 3.788365 2.611862 6.123489 1.527025 0.000000 8.088275 5.411268 4.207476 5.579431 4.380925 5.622996 4.950536 3.863678 6.903410 2.541415 1.419746 0.000000 7.433315 3.447487 3.320154 5.075512 4.196097 4.480614 3.475703 3.054724 6.372181 2.582893 1.419370 2.438628 0.000000 8.848896 6.043750 5.218746 6.360436 5.387679 6.221898 5.695127 5.043196 7.801534 3.852041 2.467151 1.412663 2.826000 0.000000 8.250731 4.367476 4.529096 5.918938 5.234490 5.206830 4.467056 4.449941 7.332010 3.875912 2.460386 2.813315 1.413867 2.441205 0.000000 8.928484 5.608294 5.357439 6.517537 5.762557 6.041970 5.495674 5.285360 8.000324 4.379687 2.853859 2.447810 2.455532 1.414185 1.413713 0.000000 2.698198 4.557023 3.290371 1.103502 2.210261 2.212284 3.353467 4.665828 2.156629 5.201832 5.291990 5.747351 5.533950 6.384623 6.188903 6.593136 0.000000 4.035718 4.383826 2.133453 2.229192 1.108488 3.362544 3.240308 2.827849 2.603205 3.388591 4.246280 4.896076 4.983180 6.048565 6.116288 6.587787 2.828296 0.000000 4.637583 4.179506 2.136130 2.220949 1.108435 3.011588 3.029717 2.984038 3.446218 3.001586 3.192256 3.591241 3.883346 4.528146 4.759012 5.044874 2.399525 1.792496 0.000000 2.807742 2.778266 3.207639 2.249578 3.379630 1.105010 2.173988 4.554477 2.686551 5.652354 5.730704 6.688890 5.358877 7.254711 6.044998 6.969644 2.856813 4.145955 4.062990 0.000000 3.857255 2.918404 2.987912 2.221374 3.007172 1.105740 2.157442 4.321862 3.476970 4.979478 4.654392 5.386946 4.257160 5.747221 4.698244 5.439676 2.417039 4.049945 3.201877 1.774193 0.000000 5.927959 3.662432 2.115061 4.161416 2.930343 4.382138 3.221005 1.109427 4.527757 2.171178 3.534136 4.663768 4.125577 5.944436 5.529444 6.311096 5.073182 2.747916 3.494615 5.050439 5.096298 0.000000 6.335245 2.423452 2.064350 4.422892 3.451444 4.017187 2.527570 1.104860 5.110237 2.205135 2.928960 4.321717 2.908355 5.344683 4.278848 5.332174 5.338750 3.814619 3.885992 4.644373 4.521782 1.783769 0.000000 2.139571 4.013636 3.059998 2.193251 2.797018 2.798480 3.115452 4.121421 1.112597 5.361351 6.111465 7.064886 6.308489 8.050094 7.391647 8.201060 3.086067 2.728552 3.857277 2.772917 3.861357 3.981999 4.583951 0.000000 2.038025 5.333633 3.803094 2.184357 2.795033 3.527775 4.196186 4.894997 1.103299 5.758359 6.458057 7.101135 6.920239 8.075372 7.913741 8.451036 2.498616 2.456960 3.558552 3.765849 4.338121 4.744115 5.644858 1.798344 0.000000 7.846301 4.696734 3.439871 5.622111 4.178816 5.688549 4.465661 2.146413 6.456069 1.110076 2.165803 3.038378 3.097425 4.304899 4.344175 4.838926 6.280168 4.262424 4.083701 6.572209 5.997985 2.449732 2.483254 6.153057 6.642013 0.000000 6.792849 4.822239 2.861113 4.505824 2.961488 4.969519 4.136529 2.185818 5.389760 1.107811 2.160337 2.643139 3.439462 4.043291 4.600836 4.849283 4.984295 2.945872 2.647448 5.962348 5.267033 2.462511 3.108872 5.335501 5.398200 1.766367 0.000000 0.990189 4.775120 4.573226 2.751394 4.188640 2.849494 4.009157 5.925918 2.025578 7.058770 7.392691 8.229589 7.295795 8.911854 8.053326 8.835118 3.049024 4.531878 4.971557 2.202533 3.530536 6.094402 6.239358 2.402943 2.875696 7.987814 7.095374 0.000000 8.290182 6.132230 4.576009 5.825287 4.507351 6.140420 5.533440 4.166996 7.044021 2.727812 2.179237 1.098041 3.434661 2.174618 3.911344 3.439575 5.940718 4.802202 3.661408 7.230235 6.003802 4.759731 4.812839 7.240319 7.071525 3.130286 2.402726 8.555133 0.000000 7.108380 2.566486 3.011695 4.931060 4.183871 4.129699 2.907535 2.736768 6.085039 2.815552 2.189144 3.440086 1.096046 3.921758 2.168691 3.439679 5.559749 4.965371 4.158545 4.860068 4.062206 3.791180 2.247511 5.866310 6.744584 3.256177 3.810723 6.873846 4.351723 0.000000 9.563472 7.097018 6.145999 7.098714 6.139259 7.085398 6.678021 5.994079 8.540372 4.718003 3.455927 2.177285 3.922090 1.096118 3.437456 2.181204 6.995197 6.734877 5.181476 8.134475 6.564294 6.831703 6.374036 8.872394 8.725172 5.123720 4.726358 9.685676 2.499671 5.017854 0.000000 8.556315 4.391356 5.078978 6.380701 5.897373 5.433355 4.728801 5.089761 7.762709 4.753541 3.447796 3.909190 2.173106 3.436632 1.095921 2.179489 6.672241 6.842144 5.536284 6.123172 4.852924 6.180813 4.729926 7.784320 8.455847 5.184066 5.561134 8.236510 5.007225 2.483732 4.347042 0.000000 9.693751 6.428326 6.353967 7.347509 6.717319 6.802052 6.372771 6.353487 8.861058 5.475384 3.949679 3.442657 3.448801 2.182665 2.182775 1.095822 7.331192 7.581306 5.970578 7.677453 6.079692 7.392775 6.354106 9.114348 9.336407 5.910217 5.923376 9.559206 4.345956 4.342013 2.517132 2.515654 0.000000 C13H17NO2 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 0 202.1445999999999 AuxInfo=1/0/N:16,14,15,12,13,10,8,6,5,9,11,4,7,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,13.3,16.1/rA:33OO1NCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s2s3s6;s3;s1s4;s8;s10;s11;s11;s12;s13;s14s15;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9978594 0.2696167 0.2658731 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= 8515 NPrTT= 43165 LenC2= 7816 LenP2D= 25971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.04D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -709.559402280521 -709.513096708886 0.046305571634 -709.744721531099 -0.231624822213 -709.687015300500 0.057706230599 -709.830457884925 -0.143442584425 -709.859654439487 -0.029196554563 -709.860210595059 -0.000556155572 -709.860316410192 -0.000105815133 -709.860325277637 -0.000008867444 -709.860142090439 0.000183187198 -709.860142110308 -0.000000019869 -709.860142582575 -0.000000472267 -709.860142663049 -0.000000080473 -709.860142684220 -0.000000021172 -709.860142685055 -0.000000000835 -709.860142685353 -0.000000000299 -709.860142685373 -0.000000000020 -709.860142685 17 7.062988405391e+02 -3.820740909017e+03 1.321116516831e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 939524096 MDV= 760491851 LenX= 760491851 LenY= 760453774 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= 18915 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615123. 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= 18915 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= 7.97D-15 1.00D-09 XBig12= 2.65D+02 7.29D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.97D-15 1.00D-09 XBig12= 6.68D+01 2.19D+00. 99 vectors produced by pass 2 Test12= 7.97D-15 1.00D-09 XBig12= 1.95D-01 4.09D-02. 99 vectors produced by pass 3 Test12= 7.97D-15 1.00D-09 XBig12= 4.54D-05 5.54D-04. 58 vectors produced by pass 4 Test12= 7.97D-15 1.00D-09 XBig12= 6.18D-09 8.02D-06. 3 vectors produced by pass 5 Test12= 7.97D-15 1.00D-09 XBig12= 1.14D-12 1.10D-07. 2 vectors produced by pass 6 Test12= 7.97D-15 1.00D-09 XBig12= 5.30D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 459 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.530 5.233 151.076 -15.926 4.301 125.388 214.223 13.694 309.702 -41.522 30.538 236.474 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2096.300S 2018-04-18T07:51:57.000+02:00 -18.76488 -18.73071 -14.03336 -9.99540 -9.95183 -9.94771 -9.94021 -9.92465 -9.91610 -9.91434 -9.91253 -9.90589 -9.90422 -9.90394 -9.90310 -9.89851 -0.94489 -0.93173 -0.86967 -0.77747 -0.75023 -0.70818 -0.67175 -0.66810 -0.65664 -0.62466 -0.58716 -0.54406 -0.53992 -0.52588 -0.48955 -0.47745 -0.46212 -0.44534 -0.42964 -0.41525 -0.41066 -0.40503 -0.40244 -0.38456 -0.37947 -0.37063 -0.36833 -0.36432 -0.35048 -0.34227 -0.33077 -0.32433 -0.31971 -0.31194 -0.30546 -0.29570 -0.28967 -0.28021 -0.22589 -0.22423 -0.21827 -0.20644 -0.20175 -0.03703 -0.03579 -0.02058 0.03047 0.06215 0.07461 0.08205 0.09027 0.10058 0.10328 0.10735 0.11535 0.11858 0.12515 0.12670 0.13555 0.13687 0.14293 0.14566 0.15443 0.16276 0.16624 0.17443 0.18302 0.18841 0.19242 0.19930 0.20693 0.21390 0.22743 0.23023 0.23888 0.24956 0.25829 0.26704 0.28116 0.29244 0.29818 0.30069 0.30852 0.31396 0.32762 0.33511 0.33804 0.34660 0.35158 0.35413 0.35891 0.36765 0.37875 0.38337 0.39502 0.39887 0.40257 0.40695 0.41225 0.41366 0.42793 0.43256 0.44487 0.45550 0.46431 0.47503 0.48352 0.49536 0.51293 0.52202 0.53294 0.54646 0.55261 0.59928 0.61985 0.62424 0.63178 0.64614 0.66892 0.68355 0.69899 0.73429 0.74323 0.76515 0.78964 0.79867 0.81338 0.82625 0.84838 0.86716 0.90450 0.90560 0.92133 0.92504 0.95035 0.95622 0.96682 0.98197 0.99990 1.01589 1.02176 1.04815 1.08258 1.08843 1.10079 1.12038 1.12546 1.13670 1.15591 1.16328 1.18478 1.19012 1.25409 1.28837 1.30637 1.33600 1.37860 1.42696 1.48444 1.54850 1.66035 1.72400 22.30986 22.40771 22.48350 22.53197 22.55750 22.56293 22.59147 22.62841 22.64012 22.66135 22.67247 22.68960 22.78219 31.50015 41.48454 41.58082 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 O N C 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 -0.432889 -0.275394 -0.123609 -0.124723 -0.403156 -0.542273 0.196954 -0.405240 -0.366604 -0.533700 0.483731 -0.418239 -0.390245 -0.228688 -0.252761 -0.246794 0.252623 0.220384 0.243480 0.216864 0.261491 0.224680 0.254243 0.199959 0.222076 0.235550 0.214322 0.335461 0.227628 0.270213 0.224849 0.231507 0.228297 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C C C C C C C C C C -0.097428 -0.275394 -0.123609 0.127901 0.060708 -0.063918 0.196954 0.073683 0.055432 -0.083828 0.483731 -0.190611 -0.120032 -0.003839 -0.021254 -0.018497 0.00000 3.69474836e-01 -1.05230765e+00 -5.50730710e-01 1.49529770e+02 5.23297688e+00 1.51076091e+02 -1.59262208e+01 4.30139221e+00 1.25388054e+02 -14.8293 -8.6193 -4.7527 0.0002 0.0006 0.0006 15.3675 32.6510 48.4699 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 15.1712 32.5387 48.4526 52.2061 101.0028 115.4124 130.6559 167.8967 228.5323 240.6256 286.9633 297.0276 307.2618 344.6997 396.1989 405.2456 453.8321 465.2863 497.7432 549.0416 574.9691 616.5091 624.9862 666.4014 704.5221 737.8812 753.1970 772.6393 834.7502 857.0625 882.4649 894.7932 924.7291 932.4151 957.1236 967.9196 978.1991 989.8270 992.4274 1000.2652 1010.2123 1029.8100 1052.8035 1061.8433 1099.5477 1102.3636 1141.1158 1155.1867 1172.7636 1179.1143 1198.0347 1211.4639 1213.5800 1230.5441 1236.9578 1267.5949 1282.1932 1293.6431 1309.0478 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