Gaussian 09 GINC-KIMIK2033 CBGUSER 000143090 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1097 0 1 AuxInfo=1/0/N:8,9,10,11,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)/rA:31NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;s3;s3;s6;s7;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21464.inp" -scrdir="/scratch/" chk=000143090.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000143090 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 4 10 5 11 4 5 6 7 12 13 14 15 8 16 17 9 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.4579 1.4668 1.4616 1.475 1.4629 1.5244 1.5315 1.5408 1.5298 1.0952 1.0989 1.0976 1.0937 1.5154 1.0963 1.0958 1.5115 1.0985 1.0948 1.0917 1.0938 1.0964 1.0937 1.0931 1.0962 1.0968 1.0958 1.0958 1.0958 1.0959 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 5 4 4 4 5 5 6 1 1 1 3 3 12 2 2 2 3 3 14 3 3 3 8 8 16 3 3 3 9 9 18 6 6 6 20 20 21 7 7 7 23 23 24 1 1 1 26 26 27 2 2 2 29 29 30 1 1 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 10 10 5 11 11 5 6 7 6 7 7 3 12 13 12 13 13 3 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 106.1082 109.1593 110.9442 106.8593 108.4825 111.3074 101.068 111.1654 111.9785 111.207 112.12 109.1485 102.7076 110.4718 111.4663 113.1035 110.6717 108.3912 106.5562 106.5459 112.9505 110.1592 114.5516 105.8222 111.2886 110.6625 111.813 108.061 109.7197 105.0523 110.9113 109.3246 112.7461 107.7314 110.8513 104.9809 114.0257 112.3676 108.9009 108.6225 106.6102 105.8413 112.8335 112.8971 109.1188 108.7278 106.5889 106.2813 112.6528 110.1879 110.8801 108.198 108.0809 106.6131 112.9924 110.1049 110.9102 108.1464 108.059 106.3655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 10 10 2 2 2 10 10 10 2 2 2 4 4 4 1 1 1 11 11 11 1 1 1 5 5 5 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 2 2 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 11 5 11 3 12 13 3 12 13 26 27 28 26 27 28 3 14 15 3 14 15 29 30 31 29 30 31 1 12 13 1 12 13 1 12 13 2 14 15 2 14 15 2 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 22.745 142.8533 142.3634 -97.5283 -39.082 -159.9823 79.4419 -157.5265 81.5731 -39.0027 -56.1278 -177.0591 65.147 60.4545 -60.4769 -178.2708 2.7855 -114.8203 129.4145 -115.4929 126.9014 11.1362 -58.3331 -179.3705 63.1743 58.9638 -62.0736 -179.5288 39.0138 158.0912 -80.0667 -79.0851 39.9924 161.8344 158.5321 -82.3905 39.4516 -25.7208 89.4696 -151.3853 92.3479 -152.4617 -33.3167 -145.1376 -29.9472 89.1979 -178.6585 61.1723 -55.5648 69.5614 -50.6079 -167.3449 -54.6527 -174.822 68.441 61.3377 -57.3141 -173.6769 174.1375 55.4857 -60.8772 -62.1872 179.161 62.7981 -51.264 72.8957 -170.1742 70.431 -165.4093 -48.4792 -175.5485 -51.3888 65.5413 -56.1655 67.6143 -174.448 63.4443 -172.7758 -54.8381 177.7872 -58.4329 59.5048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 186 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 31 31 31 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= 5671 NPrTT= 27786 LenC2= 5519 LenP2D= 19185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.42D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00241 0.00380 0.00488 0.00617 0.00733 0.00786 0.00855 0.02646 0.02806 0.03377 0.03461 0.03988 0.04209 0.04814 0.04835 0.04939 0.05383 0.05461 0.05547 0.05679 0.05707 0.05716 0.05951 0.07072 0.07214 0.07522 0.07655 0.07682 0.07936 0.08383 0.08601 0.08837 0.09216 0.09769 0.11653 0.12545 0.12704 0.13813 0.15490 0.15817 0.15995 0.16000 0.16001 0.16003 0.16008 0.16016 0.16034 0.16059 0.16217 0.16245 0.16441 0.17157 0.17707 0.22169 0.23729 0.26919 0.28299 0.28980 0.29533 0.30678 0.31208 0.32251 0.32606 0.33822 0.33888 0.34003 0.34042 0.34092 0.34115 0.34119 0.34144 0.34151 0.34161 0.34167 0.34213 0.34250 0.34312 0.34398 0.34445 0.34485 0.34671 0.34838 0.35637 0.36463 0.36893 0.38350 RFO step: Lambda=-3.78028616D-08. 1 2 3 0.00149986 0.00000131 0.00000000 0.00000188 0.00000155 0.00000155 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 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 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 2.87263 2.81117 2.79655 2.84332 2.80339 2.93354 2.95582 2.95026 2.93498 2.08646 2.11523 2.09219 2.09199 2.91744 2.09099 2.09475 2.91944 2.09667 2.09486 2.09103 2.08928 2.08937 2.08957 2.08825 2.08908 2.10569 2.08869 2.08560 2.10566 2.08747 2.08618 1.82460 1.90030 1.96313 1.85005 1.89378 1.97845 1.74010 1.90838 1.95383 1.94535 1.93521 1.96858 1.82040 1.90689 1.95140 1.97514 1.91230 1.89784 1.88015 1.90702 1.92953 1.92132 1.94325 1.88261 2.02131 1.87906 1.89285 1.91882 1.89698 1.84689 2.00715 1.88726 1.90547 1.90192 1.90556 1.84999 1.95487 1.95324 1.92645 1.87866 1.87205 1.87471 1.94359 1.94978 1.93115 1.88143 1.87782 1.87701 1.96393 1.89421 1.91743 1.91026 1.89230 1.88414 1.98184 1.89474 1.90860 1.90796 1.88770 1.88051 0.41044 2.54090 2.51197 -1.64076 -0.70923 -2.82583 1.35568 -2.76830 1.39828 -0.70339 -1.00806 -3.12476 1.10204 1.00577 -1.11093 3.11587 0.04112 -2.04590 2.16798 -2.03432 2.16186 0.09255 -1.06284 3.09445 1.04711 0.98725 -1.13864 3.09720 0.70457 2.77521 -1.38689 -1.33676 0.73387 2.85496 2.75190 -1.46065 0.66043 -0.44876 1.62915 -2.56709 1.56458 -2.64070 -0.55375 -2.50999 -0.43208 1.65486 3.11269 0.95762 -1.03326 1.20574 -0.94934 -2.94022 -0.98448 -3.13956 1.15275 1.15229 -0.97731 -2.98254 3.07866 0.94905 -1.05618 -1.00884 -3.13844 1.13952 -1.00375 1.10789 -3.08838 1.13038 -3.04117 -0.95425 -3.13880 -1.02716 1.05976 -1.00539 1.09943 -3.09305 1.11627 -3.06208 -0.97138 3.12948 -1.04887 1.04183 0.00008 0.00000 0.00004 -0.00004 0.00001 0.00000 0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -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 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 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 0.00001 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 -0.00001 -0.00001 -0.00001 0.00033 -0.00011 0.00015 -0.00020 -0.00001 0.00004 0.00027 -0.00003 -0.00009 0.00000 -0.00006 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00008 -0.00001 -0.00004 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00007 -0.00001 -0.00004 -0.00004 -0.00001 0.00002 -0.00027 -0.00011 -0.00009 -0.00008 -0.00009 -0.00005 0.00002 0.00006 0.00003 -0.00026 0.00004 0.00010 -0.00008 0.00001 0.00006 -0.00008 0.00004 0.00005 0.00003 -0.00001 0.00025 -0.00006 -0.00023 0.00002 -0.00010 -0.00004 0.00018 0.00011 -0.00005 -0.00010 -0.00008 0.00001 0.00006 -0.00003 0.00007 -0.00002 0.00012 -0.00011 0.00011 -0.00002 -0.00005 -0.00005 0.00000 -0.00008 0.00005 0.00002 0.00001 0.00001 -0.00007 -0.00001 -0.00009 0.00006 0.00010 0.00002 -0.00018 0.00005 0.00014 0.00006 0.00005 -0.00013 0.00139 0.00123 0.00108 0.00093 -0.00085 -0.00071 -0.00082 -0.00051 -0.00037 -0.00048 -0.00016 -0.00018 -0.00014 -0.00061 -0.00063 -0.00059 -0.00140 -0.00135 -0.00152 -0.00122 -0.00116 -0.00133 0.00181 0.00182 0.00186 0.00163 0.00163 0.00168 0.00002 -0.00006 -0.00002 0.00028 0.00020 0.00024 0.00009 0.00000 0.00005 0.00088 0.00085 0.00069 0.00086 0.00083 0.00067 0.00081 0.00079 0.00063 0.00118 0.00114 0.00119 0.00126 0.00122 0.00126 0.00134 0.00130 0.00134 0.00002 0.00011 0.00010 0.00008 0.00018 0.00016 -0.00016 -0.00007 -0.00008 0.00177 0.00175 0.00169 0.00173 0.00171 0.00165 0.00164 0.00162 0.00156 -0.00048 -0.00051 -0.00052 -0.00055 -0.00058 -0.00059 -0.00055 -0.00058 -0.00059 0.00013 0.00006 0.00003 0.00007 0.00000 -0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00005 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00015 -0.00006 0.00009 0.00001 -0.00009 0.00008 0.00002 0.00003 0.00000 -0.00003 0.00006 -0.00007 0.00010 0.00000 -0.00006 -0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00006 -0.00001 -0.00004 -0.00006 0.00000 0.00004 0.00000 0.00002 -0.00006 0.00001 -0.00004 0.00005 0.00004 0.00001 -0.00007 0.00002 -0.00004 0.00007 -0.00004 0.00001 0.00001 0.00000 -0.00004 0.00007 -0.00001 0.00002 -0.00002 -0.00002 0.00003 -0.00005 0.00007 -0.00003 -0.00001 -0.00002 0.00002 -0.00006 0.00002 0.00001 0.00003 -0.00001 0.00030 0.00035 0.00030 0.00034 -0.00011 -0.00016 -0.00011 0.00000 -0.00005 0.00001 -0.00017 -0.00012 -0.00011 -0.00033 -0.00028 -0.00028 -0.00042 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-0.00106 -0.00105 -0.00104 2.87309 2.81112 2.79674 2.84319 2.80339 2.93355 2.95605 2.95024 2.93490 2.08646 2.11517 2.09220 2.09200 2.91742 2.09098 2.09474 2.91947 2.09667 2.09481 2.09102 2.08928 2.08937 2.08954 2.08825 2.08907 2.10563 2.08867 2.08557 2.10561 2.08745 2.08620 1.82419 1.90012 1.96313 1.84999 1.89360 1.97847 1.74014 1.90847 1.95386 1.94506 1.93531 1.96860 1.82042 1.90690 1.95140 1.97505 1.91232 1.89787 1.88024 1.90702 1.92983 1.92125 1.94298 1.88257 2.02121 1.87906 1.89304 1.91894 1.89687 1.84680 2.00703 1.88732 1.90557 1.90189 1.90556 1.84999 1.95495 1.95320 1.92652 1.87865 1.87200 1.87466 1.94355 1.94977 1.93119 1.88146 1.87781 1.87700 1.96389 1.89415 1.91741 1.91029 1.89239 1.88414 1.98168 1.89473 1.90876 1.90802 1.88778 1.88037 0.41214 2.54248 2.51335 -1.63949 -0.71019 -2.82671 1.35476 -2.76880 1.39786 -0.70386 -1.00839 -3.12506 1.10178 1.00483 -1.11184 3.11500 0.03929 -2.04769 2.16606 -2.03589 2.16031 0.09087 -1.06095 3.09637 1.04911 0.98896 -1.13690 3.09902 0.70450 2.77511 -1.38699 -1.33657 0.73405 2.85513 2.75198 -1.46060 0.66049 -0.44754 1.63038 -2.56613 1.56582 -2.63944 -0.55277 -2.50887 -0.43095 1.65572 3.11379 0.95862 -1.03224 1.20688 -0.94829 -2.93915 -0.98326 -3.13842 1.15390 1.15201 -0.97752 -2.98283 3.07851 0.94897 -1.05634 -1.00928 -3.13881 1.13906 -1.00173 1.10991 -3.08640 1.13242 -3.03912 -0.95225 -3.13686 -1.02522 1.06165 -1.00641 1.09842 -3.09405 1.11523 -3.06312 -0.97241 3.12843 -1.04992 1.04079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000010 0.006705 0.001500 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.873029e-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 1 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 4 10 5 11 4 5 6 7 12 13 14 15 8 16 17 9 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.5201 1.4876 1.4799 1.5046 1.4835 1.5524 1.5642 1.5612 1.5531 1.1041 1.1193 1.1071 1.107 1.5438 1.1065 1.1085 1.5449 1.1095 1.1086 1.1065 1.1056 1.1056 1.1058 1.1051 1.1055 1.1143 1.1053 1.1037 1.1143 1.1046 1.104 -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 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 2 2 4 1 1 5 4 4 4 5 5 6 1 1 1 3 3 12 2 2 2 3 3 14 3 3 3 8 8 16 3 3 3 9 9 18 6 6 6 20 20 21 7 7 7 23 23 24 1 1 1 26 26 27 2 2 2 29 29 30 1 1 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 10 10 5 11 11 5 6 7 6 7 7 3 12 13 12 13 13 3 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 104.5417 108.8789 112.4793 106.0003 108.5054 113.3568 99.7002 109.3423 111.946 111.4602 110.8796 112.7915 104.3012 109.2566 111.8069 113.167 109.567 108.7382 107.7248 109.2643 110.5537 110.0837 111.34 107.8654 115.8127 107.6622 108.4523 109.9403 108.6888 105.8189 115.0014 108.1322 109.1754 108.9719 109.1805 105.9967 112.0058 111.9124 110.3776 107.6396 107.2606 107.413 111.3593 111.7142 110.6468 107.7977 107.5913 107.5446 112.5249 108.5301 109.8607 109.4496 108.421 107.9535 113.5511 108.5608 109.3545 109.318 108.1571 107.7455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 10 10 2 2 2 10 10 10 2 2 2 4 4 4 1 1 1 11 11 11 1 1 1 5 5 5 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 2 2 2 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 11 5 11 3 12 13 3 12 13 26 27 28 26 27 28 3 14 15 3 14 15 29 30 31 29 30 31 1 12 13 1 12 13 1 12 13 2 14 15 2 14 15 2 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 23.5167 145.5828 143.9254 -94.0085 -40.6359 -161.9084 77.6748 -158.6118 80.1157 -40.3011 -57.7574 -179.0356 63.142 57.6265 -63.6517 178.526 2.3559 -117.2212 124.2162 -116.5578 123.8652 5.3026 -60.8963 177.299 59.9947 56.5654 -65.2392 177.4564 40.369 159.0076 -79.4632 -76.5909 42.0477 163.5769 157.6722 -83.6892 37.84 -25.7122 93.3432 -147.0837 89.6439 -151.3007 -31.7275 -143.8118 -24.7565 94.8167 178.3442 54.8675 -59.2014 69.0836 -54.3931 -168.462 -56.4068 -179.8835 66.0476 66.0214 -55.9958 -170.887 176.394 54.3768 -60.5144 -57.802 -179.8192 65.2896 -57.5107 63.4772 -176.9511 64.7659 -174.2461 -54.6745 -179.8399 -58.8519 60.7197 -57.6049 62.9929 -177.2185 63.9577 -175.4445 -55.6559 179.3062 -60.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1097 AuxInfo=1/0/N:8,9,10,11,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)/rA:31NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;s3;s3;s6;s7;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.457913 0.000000 2.336436 2.410137 0.000000 1.466803 2.337448 1.524372 0.000000 2.355534 1.475017 1.531545 2.359178 0.000000 3.018204 3.244242 1.540817 2.528622 2.535158 0.000000 3.700352 3.699498 1.529844 2.531740 2.539798 2.502190 0.000000 4.334644 4.161465 2.523098 3.873600 3.101696 1.515396 2.905845 0.000000 4.399866 4.815958 2.505145 3.007646 3.872183 2.970485 1.511507 3.493935 0.000000 1.461579 2.379159 3.637243 2.412550 3.546903 4.441071 4.803654 5.788269 5.389470 0.000000 2.370226 1.462936 3.421035 3.528547 2.425710 3.704638 4.815903 4.416275 5.918191 3.178007 0.000000 2.115324 3.285909 2.198474 1.095177 3.337287 2.676533 3.005479 4.126593 2.937301 2.851883 4.286683 0.000000 2.130466 2.766122 2.171182 1.098916 2.766044 3.467466 2.644178 4.668520 3.117585 2.541320 4.150807 1.779453 0.000000 3.028568 2.074259 2.170035 2.849912 1.097610 3.440484 2.592138 3.851726 4.037833 3.931984 3.172595 3.901281 2.834977 0.000000 3.185574 2.151738 2.221223 3.321579 1.093704 2.670859 3.085916 2.737656 4.440845 4.436725 2.469448 4.192658 3.836288 1.748014 0.000000 2.738280 2.987552 2.183604 2.794200 2.718579 1.096307 3.463531 2.128014 3.991033 4.142986 3.063813 2.938060 3.849331 3.780463 2.747345 0.000000 3.487988 4.067080 2.197686 2.768073 3.488359 1.095849 2.836329 2.148947 2.709044 4.778112 4.587688 2.470662 3.687719 4.317407 3.749610 1.739763 0.000000 3.890826 3.785426 2.158587 2.749701 2.742660 3.459045 1.098542 3.913583 2.121992 4.745742 5.073764 3.383973 2.416116 2.368057 3.450817 4.307447 3.830082 0.000000 4.487503 4.217805 2.198648 3.496187 2.835156 2.799803 1.094761 2.593440 2.158968 5.685445 5.155082 3.999998 3.671233 2.821289 3.011781 3.782084 3.266168 1.739844 0.000000 4.465562 3.927608 2.758774 4.202394 2.771225 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-0.03192 -0.34218 -0.13663 -0.70188 0.30251 -0.13163 1.14938 -0.50381 0.32951 0.17749 -0.03392 0.03223 0.61676 -0.27395 -0.34839 0.28528 1.20111 0.19375 0.02885 -0.56024 -0.33850 0.18480 -0.28812 0.86082 0.05429 0.20230 -0.21538 0.45888 0.36429 0.05002 -0.89514 -0.20747 0.55881 0.39061 -0.03760 -0.13236 0.25462 -0.29187 -0.23228 -0.61034 -0.90738 -0.22249 -0.72820 0.23084 -0.13275 0.41790 0.44448 -0.46588 0.71254 0.24982 0.47936 -0.73211 -0.20292 -1.28308 0.09912 -0.23548 0.10242 -0.34344 -0.00507 0.43498 -0.04867 0.33737 -0.89431 -0.83852 0.21985 -0.16546 -0.25178 0.15792 1.64552 0.82906 0.27037 -1.15387 -0.27351 -0.37129 0.28860 -0.80494 -0.09882 0.06139 0.28827 -0.14020 0.27731 0.29911 0.13482 -0.01685 -0.06936 -0.11044 0.06221 -0.03533 -0.04371 -0.00360 -0.02012 -0.03428 0.03743 -0.01037 1 N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.15954 0.83060 0.85231 0.76242 0.91971 0.95531 1.09454 0.06759 0.12198 0.29830 1.15955 0.83061 0.85307 0.75213 1.01563 0.92969 1.02223 0.16304 0.09096 0.22556 1.17431 0.81393 0.72939 0.46958 0.88113 0.86017 0.86489 -0.06776 -0.09821 -0.09566 1.17428 0.81405 0.73267 0.66045 0.81337 0.90168 0.94626 0.06500 0.12483 0.27885 1.17428 0.81406 0.73165 0.66122 0.79416 0.94406 0.92432 0.09005 0.21911 0.19865 1.17424 0.81415 0.72411 0.62689 0.91035 0.88535 0.88698 0.15773 0.13033 0.14946 1.17423 0.81416 0.72261 0.64910 0.88932 0.90682 0.89137 0.12847 0.16839 0.16252 1.17419 0.81430 0.72430 0.68149 0.90958 0.90105 0.91997 0.20824 0.18398 0.23187 1.17419 0.81431 0.72402 0.68865 0.91317 0.90927 0.91124 0.21055 0.21143 0.19789 1.17426 0.81424 0.73991 0.66053 0.87003 0.87802 0.95000 0.15030 0.17302 0.21733 1.17427 0.81420 0.74069 0.66717 0.92516 0.83793 0.93075 0.20626 0.13329 0.20514 0.51965 0.23833 0.51973 0.28540 0.52144 0.24251 0.52124 0.26494 0.51847 0.24748 0.52022 0.26260 0.51895 0.27256 0.52099 0.24506 0.51796 0.26254 0.51805 0.25416 0.51547 0.26374 0.51812 0.24330 0.51768 0.25170 0.51559 0.26532 0.51526 0.27784 0.51634 0.26858 0.51817 0.25841 0.51747 0.27555 0.51668 0.26447 0.51837 0.25734 -1.0096 -0.0610 0.0278 1.0119 -71.0529 -67.6381 -72.8271 0.2473 1.3468 -1.1779 -0.5468 2.8679 -2.3211 0.2473 1.3468 -1.1779 16.4572 -1.9249 -2.8878 10.1465 -0.5298 4.2227 -3.7198 -1.2150 -0.8988 -2.3106 -1558.0649 -771.9828 -317.9405 3.9811 23.1979 2.6134 -9.4156 -3.2259 -1.3180 -391.5832 -328.6396 -171.0340 -1.8076 0.0224 -1.5343 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 0 136.1097 AuxInfo=1/0/N:8,9,10,11,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)/rA:31NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;s3;s3;s6;s7;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.520133 0.000000 2.400768 2.478597 0.000000 1.487610 2.378943 1.552360 0.000000 2.415697 1.504619 1.564151 2.382149 0.000000 3.033419 3.296214 1.561209 2.540201 2.582780 0.000000 3.774450 3.761848 1.553127 2.573746 2.567182 2.593873 0.000000 4.398064 4.263954 2.630555 3.961821 3.236978 1.543840 3.133276 0.000000 4.599488 4.989807 2.612874 3.187177 3.977140 3.128134 1.544901 3.696327 0.000000 1.479872 2.440621 3.728500 2.467077 3.626625 4.475445 4.904722 5.874188 5.624675 0.000000 2.437840 1.483491 3.533925 3.603548 2.496893 3.811895 4.929767 4.527961 6.143922 3.211731 0.000000 2.124951 3.339997 2.231025 1.104108 3.375433 2.692343 3.061798 4.197180 3.146106 2.882991 4.381433 0.000000 2.168641 2.795349 2.196952 1.119330 2.773856 3.498229 2.660144 4.796567 3.269537 2.622873 4.208837 1.807202 0.000000 3.140674 2.142156 2.204915 2.911043 1.107138 3.488636 2.585715 3.998705 4.098117 4.084245 3.251993 3.968192 2.879815 0.000000 3.203102 2.158469 2.220885 3.319663 1.107034 2.658587 3.126254 2.806729 4.521114 4.484569 2.505075 4.196184 3.846493 1.789774 0.000000 2.634139 2.976095 2.170249 2.700558 2.745974 1.106505 3.524784 2.184714 4.131948 4.044001 3.146626 2.842580 3.780729 3.812465 2.750278 0.000000 3.494849 4.121216 2.182119 2.749631 3.520806 1.108492 2.872655 2.170003 2.822457 4.798361 4.719001 2.453608 3.680173 4.340585 3.739765 1.766867 0.000000 3.928091 3.799235 2.171584 2.762293 2.735675 3.533361 1.109509 4.148127 2.175371 4.812376 5.129681 3.414792 2.395285 2.338297 3.486957 4.328168 3.854236 0.000000 4.527632 4.224133 2.184520 3.519056 2.801782 2.875509 1.108552 2.832943 2.177369 5.756068 5.209819 4.053510 3.677413 2.735400 2.994556 3.853512 3.317383 1.771383 0.000000 4.521598 4.015223 2.905025 4.314307 2.940327 2.210892 3.471272 1.106526 4.381141 5.984551 4.099973 4.781977 5.078569 3.637141 2.179837 2.584692 3.108463 4.321944 2.987735 0.000000 5.077973 4.954022 2.947814 4.356133 3.726137 2.209018 2.865902 1.105598 3.203063 6.522543 5.422371 4.552247 5.026920 4.254707 3.401586 3.115091 2.526681 3.909326 2.348060 1.785547 0.000000 5.033803 5.024387 3.572626 4.728730 4.187880 2.189665 4.156985 1.105647 4.496783 6.489766 5.055663 4.792203 5.663113 5.033718 3.684328 2.495593 2.515757 5.204080 3.888841 1.781257 1.782253 0.000000 4.342716 5.022169 2.875704 2.868793 4.298553 3.468353 2.203127 4.383283 1.105753 5.155124 6.246399 2.572670 2.839255 4.461929 5.018740 4.302549 2.987459 2.557550 3.107672 5.113334 4.078478 5.111803 0.000000 4.941150 5.388427 2.921612 3.649596 4.367118 2.844854 2.207061 3.194184 1.105056 6.094018 6.353487 3.430971 4.014571 4.695613 4.712862 3.878594 2.316068 3.107920 2.539953 4.068190 2.627419 3.795497 1.786285 0.000000 5.583018 5.863590 3.560092 4.153137 4.758149 4.149045 2.193914 4.490257 1.105495 6.534565 7.066716 4.159610 4.030705 4.670509 5.271589 5.187694 3.872653 2.493045 2.521555 5.102590 3.795441 5.295554 1.784290 1.783195 0.000000 2.166809 2.702206 3.981624 2.749911 3.749425 5.036137 4.899235 6.379832 5.684092 1.114284 3.722776 3.332257 2.437074 3.898242 4.720503 4.788621 5.393235 4.555747 5.763848 6.428864 6.907380 7.124296 5.205786 6.330485 6.464159 0.000000 2.109816 3.402617 4.182710 2.732885 4.432222 4.765600 5.285497 6.263197 5.718169 1.105285 4.126170 2.714807 2.912393 4.938158 5.299972 4.346416 4.840775 5.261380 6.234084 6.545779 6.876300 6.788319 5.073487 6.129275 6.641249 1.812036 0.000000 2.125516 2.702635 4.492645 3.419577 4.122397 5.080951 5.785104 6.386673 6.604984 1.103653 2.976532 3.846322 3.667004 4.627874 4.812226 4.457449 5.504105 5.721780 6.540962 6.377638 7.151353 6.919627 6.198113 7.011276 7.538660 1.799136 1.786542 0.000000 2.739136 2.182500 3.503332 3.771459 2.788077 3.305755 4.967033 3.890881 6.052884 3.763773 1.114267 4.364416 4.600227 3.752514 2.531571 2.470139 4.197586 5.396929 5.172698 3.520747 4.898664 4.226001 6.215113 6.066288 7.031096 4.465731 4.489190 3.593094 0.000000 3.400232 2.112870 4.111625 4.417261 2.775927 4.469658 5.333137 4.900915 6.689192 4.105240 1.104640 5.298485 4.893166 3.283672 2.516860 3.934113 5.477962 5.451874 5.430810 4.242796 5.737909 5.469150 6.917297 6.934253 7.522728 4.416591 5.099311 3.824545 1.810024 0.000000 2.664330 2.122494 4.350474 4.067450 3.442361 4.624799 5.784341 5.485936 6.912451 2.947786 1.103958 4.738078 4.613862 4.121362 3.593488 3.838108 5.407786 5.915050 6.181638 5.139210 6.409166 5.932251 6.870409 7.146746 7.864390 3.537812 3.820503 2.353538 1.796377 1.783905 0.000000 1.5551541 0.7885650 0.6382909 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= 149 149 149 149 149 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 5671 NPrTT= 27786 LenC2= 5503 LenP2D= 19025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.68D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -463.451684124157 -463.543717457768 -0.092033333610 -463.738187433615 -0.194469975847 -463.738660458563 -0.000473024948 -463.740552686744 -0.001892228181 -463.740562361574 -0.000009674830 -463.740565850419 -0.000003488846 -463.740967009365 -0.000401158946 -463.740967487026 -0.000000477661 -463.740967466984 0.000000020043 -463.740967541890 -0.000000074906 -463.740967543091 -0.000000001201 -463.740967543310 -0.000000000219 -463.740967543306 0.000000000003 -463.740967543312 -0.000000000006 -463.740967543 15 4.621143231880e+02 -2.503462159655e+03 8.644955885258e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942787. IVT= 87912 IEndB= 87912 NGot= 939524096 MDV= 875302710 LenX= 875302710 LenY= 875279769 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.97225142e-01 -2.39907940e-02 1.09567302e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006242809 -0.016231221 0.020416569 0.012250357 0.018243977 -0.011384870 -0.014458066 0.005339208 0.000641658 -0.001957122 0.002612154 0.005697343 -0.000411487 -0.009566389 -0.017874873 0.007965759 0.006021092 -0.001029923 0.007472128 -0.008142907 -0.004640143 -0.012568256 0.010925218 0.012843482 -0.018771357 -0.007916622 -0.002628607 0.009399130 -0.001687092 0.007120832 0.011572356 0.007034786 -0.001419656 -0.000254209 -0.001490025 0.004779251 -0.000561083 -0.008950864 -0.009542091 -0.005884992 -0.002449802 -0.007411838 -0.000301478 0.007195673 0.004775764 0.008055218 -0.000929368 0.001456981 -0.003343891 -0.005762588 0.002761875 0.004675364 -0.003089860 -0.006115791 -0.002270604 0.006537996 -0.000119534 0.003732974 0.002493309 -0.006760843 -0.005944900 -0.002182108 -0.003995079 -0.002120998 0.006443377 0.004282999 0.004535724 -0.003844920 0.003083854 -0.001622888 0.003472340 0.006434162 -0.006537528 -0.004300219 -0.002036373 0.000025710 -0.004247594 -0.010780593 -0.002917396 -0.003053750 0.005700692 0.004536405 0.003821235 -0.000036197 -0.005133215 0.004368919 0.009587512 -0.000102234 0.002316119 -0.006263018 0.004697772 -0.002980074 0.002456455 0.020416569 0.007225141 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -463.754266070436 -463.754300745880 -0.000034675444 -463.754300629536 0.000000116344 -463.754651881834 -0.000351252299 -463.754652437323 -0.000000555488 -463.754652393095 0.000000044228 -463.754652572745 -0.000000179650 -463.754652573885 -0.000000001140 -463.754652574172 -0.000000000286 -463.754652574187 -0.000000000016 -463.754652574188 -0.000000000001 -463.754652574 11 4.612618703317e+02 -2.472395768159e+03 8.495508679142e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942787. IVT= 87912 IEndB= 87912 NGot= 939524096 MDV= 875302710 LenX= 875302710 LenY= 875279769 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O 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 -14.000725 -13.998672 -9.909708 -9.908467 -9.907577 -9.900085 -9.899861 -9.890583 -9.883345 -9.881802 -9.879431 -0.879795 -0.746849 -0.740406 -0.668936 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1.794289 1.550023 1.899354 1.697747 2.016291 2.203664 2.247367 2.536858 2.189424 2.381382 2.526867 1.970405 2.296424 2.145036 2.218837 1.906885 1.694476 1.746044 1.900135 1.902164 2.093048 2.100785 2.064384 2.417600 2.291955 2.405321 2.660209 3.048895 2.955823 3.033926 2.860630 2.945961 2.870002 2.897698 2.736225 3.019567 2.616459 2.551522 2.654935 2.636411 2.676100 2.614114 2.681600 2.630781 2.641233 2.637419 2.634548 2.646731 2.678898 2.734806 2.627573 2.864018 2.876745 3.001897 2.913348 3.160228 3.866887 4.054032 57.413470 57.395290 57.391003 57.403045 57.402704 57.403511 57.387373 57.392268 57.380876 80.081228 80.059448 4.612618703317D+02 PT1624.600S 2017-07-17T15:05:56.000+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 N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.062292 -0.042447 0.468231 -0.511451 -0.551573 -0.459603 -0.506999 -0.748960 -0.754729 -0.627628 -0.634861 0.242016 0.194877 0.236054 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.00072 -13.99867 -9.90971 -9.90847 -9.90758 -9.90009 -9.89986 -9.89058 -9.88334 -9.88180 -9.87943 -0.87979 -0.74685 -0.74041 -0.66894 -0.65882 -0.61225 -0.59671 -0.55460 -0.55290 -0.50614 -0.47772 -0.42966 -0.42506 -0.40693 -0.39082 -0.38483 -0.37199 -0.36139 -0.35424 -0.35200 -0.34885 -0.33437 -0.33034 -0.32191 -0.31394 -0.30586 -0.29721 -0.29480 -0.27110 -0.26565 -0.26298 -0.20643 -0.12860 0.07309 0.07383 0.07432 0.09710 0.10065 0.10358 0.11455 0.12153 0.12982 0.13381 0.13555 0.14433 0.14929 0.15277 0.15718 0.16056 0.16726 0.17392 0.17594 0.18438 0.19036 0.19865 0.19960 0.20973 0.21436 0.22277 0.22936 0.23701 0.25029 0.25393 0.26398 0.26569 0.28093 0.29549 0.30697 0.31054 0.31523 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-0.13198 0.34562 0.38766 0.58047 -0.60569 0.18330 -0.49914 -0.68435 0.09301 -1.20343 0.39094 -0.14050 0.18304 -0.07620 0.05457 0.43770 -0.01706 0.02268 -0.87445 -0.86934 0.19368 -0.31775 -0.19516 -0.02805 0.98243 0.80424 0.10912 -0.68834 -1.51574 -0.25213 -0.38827 -1.02183 -0.11382 0.01049 0.19550 0.10311 0.19754 -0.31144 0.17895 -0.01942 -0.07135 -0.12059 -0.02277 -0.03337 -0.04698 -0.00664 -0.02250 -0.03549 0.03823 -0.01622 1 N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.15968 0.83051 0.85849 0.78670 0.90573 0.95411 1.05827 0.06898 0.15812 0.30001 1.15968 0.83054 0.85664 0.78253 0.99515 0.92926 0.99157 0.16482 0.12058 0.23654 1.17440 0.81395 0.72733 0.50080 0.86489 0.84698 0.85350 -0.04524 -0.06449 -0.08886 1.17435 0.81408 0.73149 0.66584 0.80462 0.88705 0.93668 0.06158 0.13022 0.26894 1.17435 0.81410 0.73033 0.67869 0.77963 0.93342 0.91332 0.08106 0.19988 0.19646 1.17430 0.81418 0.72199 0.64692 0.90823 0.87264 0.87514 0.15060 0.11183 0.15329 1.17430 0.81419 0.72141 0.66362 0.87631 0.89661 0.88129 0.11806 0.16453 0.16679 1.17425 0.81435 0.72258 0.69485 0.90033 0.88881 0.91472 0.20675 0.17946 0.22910 1.17424 0.81435 0.72274 0.69903 0.89868 0.90194 0.90449 0.19884 0.21039 0.20177 1.17431 0.81428 0.73907 0.67234 0.85547 0.87537 0.94271 0.13956 0.17624 0.21742 1.17432 0.81425 0.73976 0.67788 0.91139 0.82951 0.92812 0.19800 0.13416 0.20996 0.51553 0.24996 0.51122 0.30199 0.51683 0.25458 0.51621 0.28056 0.51261 0.25402 0.51547 0.28570 0.51401 0.28485 0.51517 0.27279 0.51195 0.27780 0.51272 0.26711 0.51061 0.27181 0.51251 0.26180 0.51225 0.26475 0.51088 0.27307 0.50830 0.28804 0.51199 0.27458 0.51454 0.26609 0.50982 0.28839 0.51239 0.26800 0.51454 0.26528 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 N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.080600 -0.067309 0.416738 -0.474845 -0.501236 -0.429113 -0.477113 -0.725184 -0.726471 -0.606761 -0.617358 0.234507 0.186785 0.228587 0.203225 0.233367 0.198835 0.201144 0.212041 0.210243 0.220165 0.217586 0.225687 0.223000 0.216053 0.203658 0.213433 0.219363 0.201786 0.219610 0.220176 0.00000 -3.47824271e-01 -3.44886825e-02 1.83803722e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8841 -0.0877 0.0467 0.8896 -70.5437 -67.9656 -72.9177 0.4439 1.4924 -1.2792 -0.0681 2.5101 -2.4420 0.4439 1.4924 -1.2792 18.3768 -1.6078 -2.4571 9.8710 -0.0657 4.4755 -3.1452 -1.4874 -0.5816 -3.3252 -1629.1933 -800.1849 -344.9657 -4.3550 23.3890 -8.6307 -13.3216 -4.1063 -6.9182 -407.9996 -345.7617 -178.6454 -3.7904 -1.4760 -5.8191 0 -463.7546526 3.837E-9 2.632E-5 -0.0506033,1.8661851,-1.8155818,0.3300028,1.1095833,-0.9510463 C01 [X(C9H20N2)] -0.3478243 -0.0344887 0.0183804 @ -0.000035239 -0.000046524 0.000093867 -0.000040623 0.000041795 -0.000112792 -0.000043987 -0.000031131 0.000017019 0.000002959 0.000001024 -0.000031737 0.000089511 0.000023783 0.000016172 0.000015704 0.000006186 -0.000012759 -0.000006981 0.000038850 0.000015623 0.000026486 0.000000408 -0.000009530 -0.000000112 0.000010167 0.000033958 0.000040430 -0.000031072 -0.000032264 0.000005316 -0.000014590 0.000004168 -0.000004836 0.000006273 0.000003265 -0.000013700 0.000006175 0.000016136 -0.000025739 -0.000012815 -0.000007829 -0.000011084 -0.000017245 -0.000016663 0.000006712 0.000003012 0.000008245 0.000012598 0.000023459 0.000012199 -0.000016714 -0.000004306 0.000013058 -0.000007747 -0.000014832 0.000011425 0.000002970 0.000003002 0.000004727 0.000004048 0.000018092 0.000024052 0.000021223 0.000024456 0.000001957 -0.000014860 0.000013113 0.000010207 -0.000000167 0.000014504 0.000023219 -0.000019897 0.000017437 0.000034296 -0.000018404 -0.000014255 0.000003236 0.000000530 -0.000004092 -0.000009106 -0.000007656 -0.000017986 -0.000024440 0.000020529 -0.000018545 -0.000030594 0.000006112 -0.000014874 -0.000022390 0.000012616 -0.000009470 -0.000036723 136.1097 AuxInfo=1/0/N:8,9,10,11,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)/rA:31NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;s3;s3;s6;s7;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000143090 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1097 0 1 AuxInfo=1/0/N:8,9,10,11,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)/rA:31NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;s3;s3;s6;s7;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2995.inp" -scrdir="/scratch/" chk=000143090-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 000143090 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000188 0.000047 0.031800 0.011727 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.750545e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 697.8283784403 150 344 150 44 44 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 31 31 31 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 0 136.1097 AuxInfo=1/0/N:8,9,10,11,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)/rA:31NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;s3;s3;s6;s7;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.520132 0.000000 2.400768 2.478598 0.000000 1.487609 2.378943 1.552360 0.000000 2.415697 1.504620 1.564151 2.382149 0.000000 3.033420 3.296214 1.561209 2.540201 2.582780 0.000000 3.774450 3.761848 1.553126 2.573746 2.567181 2.593872 0.000000 4.398064 4.263955 2.630555 3.961821 3.236977 1.543841 3.133276 0.000000 4.599488 4.989807 2.612873 3.187178 3.977139 3.128133 1.544900 3.696327 0.000000 1.479871 2.440620 3.728501 2.467077 3.626625 4.475445 4.904722 5.874189 5.624675 0.000000 2.437840 1.483491 3.533926 3.603548 2.496893 3.811895 4.929767 4.527961 6.143921 3.211732 0.000000 2.124951 3.339996 2.231024 1.104108 3.375433 2.692343 3.061797 4.197181 3.146106 2.882991 4.381432 0.000000 2.168641 2.795349 2.196951 1.119330 2.773856 3.498229 2.660144 4.796567 3.269537 2.622873 4.208837 1.807202 0.000000 3.140674 2.142157 2.204915 2.911043 1.107138 3.488636 2.585715 3.998704 4.098117 4.084246 3.251993 3.968193 2.879815 0.000000 3.203102 2.158469 2.220886 3.319663 1.107034 2.658587 3.126254 2.806729 4.521113 4.484570 2.505075 4.196184 3.846492 1.789773 0.000000 2.634138 2.976095 2.170249 2.700557 2.745974 1.106505 3.524783 2.184714 4.131948 4.044001 3.146625 2.842579 3.780728 3.812464 2.750278 0.000000 3.494850 4.121217 2.182119 2.749631 3.520806 1.108492 2.872654 2.170004 2.822456 4.798361 4.719001 2.453608 3.680173 4.340585 3.739765 1.766867 0.000000 3.928091 3.799235 2.171584 2.762293 2.735674 3.533361 1.109510 4.148127 2.175371 4.812376 5.129681 3.414792 2.395285 2.338297 3.486957 4.328167 3.854236 0.000000 4.527632 4.224134 2.184520 3.519057 2.801782 2.875509 1.108552 2.832943 2.177369 5.756069 5.209819 4.053510 3.677413 2.735400 2.994555 3.853512 3.317383 1.771384 0.000000 4.521599 4.015223 2.905026 4.314307 2.940327 2.210892 3.471272 1.106526 4.381141 5.984551 4.099972 4.781977 5.078569 3.637141 2.179837 2.584692 3.108464 4.321945 2.987735 0.000000 5.077974 4.954023 2.947814 4.356134 3.726137 2.209017 2.865902 1.105598 3.203062 6.522543 5.422371 4.552247 5.026920 4.254706 3.401586 3.115091 2.526681 3.909327 2.348060 1.785548 0.000000 5.033803 5.024387 3.572626 4.728730 4.187880 2.189664 4.156985 1.105647 4.496782 6.489766 5.055662 4.792203 5.663113 5.033717 3.684329 2.495593 2.515757 5.204080 3.888841 1.781258 1.782253 0.000000 4.342716 5.022170 2.875703 2.868794 4.298553 3.468353 2.203127 4.383283 1.105753 5.155125 6.246399 2.572670 2.839256 4.461929 5.018740 4.302549 2.987459 2.557550 3.107672 5.113335 4.078479 5.111804 0.000000 4.941150 5.388428 2.921611 3.649596 4.367118 2.844854 2.207061 3.194184 1.105055 6.094018 6.353486 3.430972 4.014571 4.695613 4.712861 3.878594 2.316068 3.107920 2.539953 4.068190 2.627419 3.795498 1.786285 0.000000 5.583018 5.863590 3.560091 4.153137 4.758149 4.149045 2.193914 4.490257 1.105496 6.534565 7.066716 4.159611 4.030706 4.670509 5.271589 5.187694 3.872653 2.493046 2.521555 5.102590 3.795441 5.295555 1.784290 1.783195 0.000000 2.166809 2.702206 3.981624 2.749910 3.749425 5.036137 4.899234 6.379832 5.684091 1.114284 3.722776 3.332256 2.437073 3.898242 4.720503 4.788620 5.393235 4.555746 5.763848 6.428864 6.907380 7.124295 5.205786 6.330485 6.464159 0.000000 2.109816 3.402617 4.182711 2.732885 4.432222 4.765601 5.285497 6.263198 5.718169 1.105285 4.126171 2.714808 2.912393 4.938158 5.299972 4.346416 4.840776 5.261380 6.234084 6.545780 6.876300 6.788319 5.073487 6.129275 6.641250 1.812036 0.000000 2.125516 2.702635 4.492645 3.419576 4.122397 5.080952 5.785104 6.386673 6.604984 1.103653 2.976532 3.846322 3.667004 4.627875 4.812226 4.457449 5.504105 5.721780 6.540963 6.377638 7.151353 6.919627 6.198114 7.011277 7.538661 1.799137 1.786542 0.000000 2.739136 2.182500 3.503333 3.771459 2.788077 3.305756 4.967033 3.890882 6.052884 3.763773 1.114267 4.364415 4.600226 3.752514 2.531572 2.470139 4.197587 5.396929 5.172699 3.520747 4.898664 4.226001 6.215113 6.066289 7.031096 4.465731 4.489190 3.593094 0.000000 3.400233 2.112870 4.111626 4.417261 2.775927 4.469658 5.333136 4.900915 6.689192 4.105240 1.104640 5.298485 4.893166 3.283672 2.516860 3.934113 5.477962 5.451873 5.430810 4.242796 5.737908 5.469150 6.917298 6.934253 7.522728 4.416592 5.099312 3.824545 1.810024 0.000000 2.664330 2.122495 4.350475 4.067450 3.442362 4.624800 5.784341 5.485936 6.912451 2.947786 1.103959 4.738078 4.613862 4.121362 3.593489 3.838108 5.407786 5.915050 6.181638 5.139211 6.409166 5.932251 6.870409 7.146747 7.864391 3.537813 3.820503 2.353538 1.796377 1.783906 0.000000 C9H20N2 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 0 136.1097 AuxInfo=1/0/N:8,9,10,11,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)/rA:31NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2s3;s3;s3;s6;s7;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5551542 0.7885650 0.6382909 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= 5671 NPrTT= 27786 LenC2= 5503 LenP2D= 19025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.68D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -463.489750915048 -463.575926102441 -0.086175187393 -463.752620396474 -0.176694294033 -463.752549526527 0.000070869947 -463.754370793942 -0.001821267415 -463.754410789223 -0.000039995281 -463.754416891259 -0.000006102036 -463.754728710388 -0.000311819129 -463.754729351765 -0.000000641377 -463.754729291313 0.000000060452 -463.754729433616 -0.000000142302 -463.754729436322 -0.000000002706 -463.754729436631 -0.000000000309 -463.754729436657 -0.000000000026 -463.754729436652 0.000000000005 -463.754729437 15 4.612615217563e+02 -2.472395382023e+03 8.495507523894e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943043. IVT= 88168 IEndB= 88168 NGot= 939524096 MDV= 875302454 LenX= 875302454 LenY= 875279513 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= 11325 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65863813. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 4.86D-15 1.04D-09 XBig12= 9.87D+01 2.05D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 4.86D-15 1.04D-09 XBig12= 8.97D+00 4.33D-01. 93 vectors produced by pass 2 Test12= 4.86D-15 1.04D-09 XBig12= 1.37D-02 1.07D-02. 93 vectors produced by pass 3 Test12= 4.86D-15 1.04D-09 XBig12= 1.38D-06 1.01D-04. 36 vectors produced by pass 4 Test12= 4.86D-15 1.04D-09 XBig12= 5.15D-11 6.45D-07. 3 vectors produced by pass 5 Test12= 4.86D-15 1.04D-09 XBig12= 1.84D-15 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 411 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.971 -0.573 111.696 1.324 2.078 94.874 174.461 -1.518 175.253 2.586 5.632 163.811 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1406S 2017-07-17T15:11:54.000+02:00 -14.00073 -13.99867 -9.90971 -9.90847 -9.90759 -9.90008 -9.89986 -9.89059 -9.88335 -9.88181 -9.87943 -0.87980 -0.74685 -0.74041 -0.66894 -0.65883 -0.61225 -0.59671 -0.55460 -0.55290 -0.50614 -0.47773 -0.42967 -0.42506 -0.40693 -0.39082 -0.38483 -0.37199 -0.36140 -0.35424 -0.35201 -0.34885 -0.33437 -0.33034 -0.32191 -0.31394 -0.30586 -0.29721 -0.29480 -0.27110 -0.26565 -0.26298 -0.20643 -0.12860 0.07309 0.07383 0.07431 0.09710 0.10065 0.10358 0.11455 0.12152 0.12982 0.13381 0.13555 0.14433 0.14928 0.15276 0.15718 0.16056 0.16726 0.17391 0.17594 0.18438 0.19036 0.19865 0.19959 0.20972 0.21436 0.22277 0.22936 0.23701 0.25029 0.25393 0.26398 0.26568 0.28093 0.29548 0.30697 0.31053 0.31523 0.33355 0.33864 0.33908 0.34787 0.36724 0.37447 0.39052 0.40474 0.41608 0.42015 0.42670 0.44793 0.46415 0.48524 0.50946 0.52231 0.54303 0.56106 0.58174 0.60237 0.64155 0.66991 0.70524 0.73406 0.77143 0.81684 0.86838 0.88800 0.89863 0.90944 0.93864 0.94498 0.96411 0.98267 1.00166 1.02330 1.04814 1.06067 1.07755 1.08787 1.09482 1.11529 1.12517 1.14157 1.15023 1.16729 1.17203 1.17691 1.20699 1.21894 1.24841 1.26313 1.29963 1.39670 1.40011 1.43009 1.52587 1.61478 22.48246 22.57077 22.58180 22.59229 22.62505 22.64329 22.67342 22.69256 22.70890 31.53537 31.54278 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 N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.080583 -0.067325 0.416549 -0.474842 -0.501130 -0.429180 -0.477282 -0.725122 -0.726469 -0.606806 -0.617332 0.234514 0.186793 0.228571 0.203229 0.233383 0.198867 0.201202 0.212114 0.210234 0.220174 0.217584 0.225706 0.223030 0.216065 0.203668 0.213444 0.219375 0.201789 0.219611 0.220169 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C C C C C -0.080583 -0.067325 0.416549 -0.053535 -0.069331 0.003070 -0.063966 -0.077130 -0.061667 0.029681 0.024237 0.00000 3.48539489e-01 -2.48567619e-02 -2.05057914e-02 1.22970561e+02 -5.73497423e-01 1.11696106e+02 1.32352676e+00 2.07778477e+00 9.48744014e+01 -0.0008 -0.0005 -0.0004 12.0935 19.8398 26.8978 44.5892 90.4726 92.9426 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.4047 90.4457 92.8327 129.5148 182.6830 198.0608 218.3526 224.5379 242.5187 276.2404 292.3395 300.3705 327.9209 343.1617 369.4392 416.4596 456.9392 504.9793 580.1393 586.1803 682.4224 741.3255 767.5848 798.0753 892.2213 908.9830 934.1399 941.7399 983.1383 990.2674 1014.9384 1042.3761 1052.7444 1070.5870 1074.7522 1088.2583 1106.3053 1123.7319 1158.0226 1173.3957 1181.7896 1191.7407 1195.9375 1232.9434 1254.8441 1278.7262 1298.8175 1310.6025 1340.0481 1345.7387 1349.5793 1388.2950 1393.4305 1414.5079 1424.9842 1451.1421 1461.7937 1465.3708 1467.6165 1469.2028 1475.8561 1479.8988 1481.3320 1483.3247 1488.4812 1491.4899 1497.4073 2862.9922 2909.3371 2911.3159 2967.6352 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