Gaussian 09 GINC-KIMIK2066 CBGUSER 000146812 EM64L-G09RevD.01 20-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 250.19399999999985 0 1 AuxInfo=1/0/N:19,20,16,10,13,17,18,11,12,15,7,14,8,9,6,3,5,4,2,1/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:35NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s2;;s4;s2;s6;s1;s4s6;s7;s8;s8;s9;s5;s3s7;s10s13;s11s14;s12s14;s1;s1;s10;s11;s12;s13;s2;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22079.inp" -scrdir="/scratch/" chk=000146812.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146812 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 14 14 14 14 14 12 12 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 19 20 20 20 8 19 20 3 6 25 15 5 9 14 7 9 10 15 11 12 13 16 21 17 22 18 23 16 24 17 18 26 27 28 29 30 31 32 33 34 35 1.4104 1.4494 1.4494 1.3435 1.3689 1.0125 1.3348 1.256 1.3912 1.4054 1.3905 1.3965 1.4049 1.4116 1.3949 1.3949 1.3987 1.4005 1.0858 1.3949 1.0862 1.3948 1.0863 1.3962 1.0878 1.3913 1.3914 1.0808 1.0869 1.0868 1.0869 1.0959 1.0951 1.0959 1.0959 1.095 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|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 8 8 19 3 3 6 2 5 4 2 2 7 6 6 10 1 1 11 4 4 6 7 7 16 8 8 17 8 8 18 9 9 16 5 5 17 3 3 7 10 10 13 11 11 14 12 12 14 1 1 1 30 30 31 1 1 1 33 33 34 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 20 6 25 25 15 9 14 7 9 9 10 15 15 11 12 12 6 13 13 16 21 21 17 22 22 18 23 23 16 24 24 17 18 18 7 26 26 13 27 27 14 28 28 14 29 29 30 31 32 31 32 32 33 34 35 34 35 35 120.4219 120.418 119.157 114.1952 118.187 127.6178 103.3513 110.2984 110.3185 105.2622 131.6911 123.0467 119.3274 104.3466 136.3261 120.0093 119.9957 119.995 119.3242 123.7227 116.953 118.5368 121.1717 120.2914 120.0043 121.8527 118.1388 119.996 121.8357 118.1644 121.184 119.741 119.0749 119.7874 119.716 120.4966 112.8447 118.7546 128.4007 120.952 119.4488 119.5991 119.7496 119.551 120.6991 119.7585 119.5546 120.6867 111.1506 110.7548 111.4736 107.483 106.6967 109.1127 111.1181 110.7572 111.4884 107.5038 106.6634 109.1404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 20 20 8 8 8 20 20 20 8 8 8 19 19 19 6 25 3 3 25 25 2 2 9 5 5 4 4 2 2 9 9 2 2 7 7 6 6 15 15 6 6 10 10 1 1 12 12 1 1 11 11 4 4 6 6 7 7 21 21 8 8 22 22 8 8 23 23 9 9 24 24 5 5 18 18 5 5 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 8 8 8 8 19 19 19 19 19 19 20 20 20 20 20 20 3 3 6 6 6 6 15 15 5 9 9 14 14 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 17 17 17 17 18 18 18 18 11 12 11 12 30 31 32 30 31 32 33 34 35 33 34 35 15 15 7 9 7 9 7 26 14 6 13 17 18 10 15 10 15 4 13 4 13 16 21 16 21 3 26 3 26 17 22 17 22 18 23 18 23 16 24 16 24 13 27 13 27 14 28 14 28 14 29 14 29 10 27 10 27 11 28 11 28 12 29 12 29 149.3499 -30.6478 -30.0071 149.9952 -160.9256 79.6621 -42.0293 18.4395 -100.9729 137.3358 -160.7846 79.7966 -41.9419 19.8503 -99.5685 138.693 -0.0413 179.9288 0.0369 -179.9831 -179.9298 0.0502 0.0295 -179.9863 179.9915 -90.0773 90.0051 89.9953 -90.0163 179.9913 -0.0159 0.0091 -179.998 0.0887 -179.9883 -179.9344 -0.0113 -0.0038 179.9942 -179.9938 0.0042 -0.0087 -179.991 179.9823 0.0 -179.9917 -0.7561 0.006 179.2416 179.9865 -0.7457 -0.0112 179.2566 179.9279 -0.0356 0.0085 -179.955 0.0013 179.9922 -179.9967 -0.0058 0.0004 179.7887 -179.2632 0.5251 0.01 179.8792 -179.2845 0.5847 -0.0039 -179.9947 179.9599 -0.031 179.9867 0.2008 -0.0016 -179.7875 -179.9918 0.1404 -0.0035 -179.8713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9395 LenP2D= 30196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.79D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00765 0.01037 0.01168 0.01305 0.01674 0.01956 0.01989 0.02047 0.02057 0.02070 0.02095 0.02103 0.02111 0.02116 0.02127 0.02137 0.02148 0.02155 0.02161 0.02178 0.02182 0.02193 0.02232 0.02266 0.02493 0.05119 0.06627 0.07261 0.07295 0.07503 0.07546 0.14184 0.15688 0.15808 0.15930 0.15991 0.15999 0.15999 0.16001 0.16002 0.16005 0.16062 0.16076 0.16111 0.16217 0.16334 0.20072 0.20963 0.21937 0.22102 0.22913 0.23426 0.23879 0.24165 0.24485 0.24776 0.25004 0.25819 0.26885 0.30274 0.32208 0.33630 0.34103 0.34140 0.34147 0.34205 0.34238 0.35016 0.35133 0.35161 0.35183 0.35245 0.35319 0.35330 0.35545 0.36026 0.37384 0.38504 0.39171 0.41326 0.41940 0.42027 0.42426 0.43692 0.44621 0.45057 0.45555 0.45593 0.45944 0.46294 0.46404 0.46975 0.47505 0.48572 0.49478 0.51854 0.55638 0.72270 RFO step: Lambda=-1.82215804D-07. 1 2 3 0.00248921 0.00000236 0.00000000 0.00000130 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 2.63285 2.77868 2.77932 2.64241 2.61008 1.92101 2.56929 2.49162 2.68782 2.67369 2.71418 2.69147 2.68456 2.72891 2.71947 2.71165 2.67964 2.66819 2.06925 2.64046 2.06670 2.64641 2.06546 2.68733 2.06790 2.69907 2.68987 2.05694 2.07072 2.06821 2.06980 2.08030 2.09459 2.09432 2.08043 2.09427 2.09419 2.09577 2.10138 2.08604 1.96524 2.09740 2.22055 1.83089 1.99595 2.01291 1.85341 2.28332 2.14645 2.07982 1.82568 2.37769 2.11192 2.11539 2.05587 2.02564 2.22630 2.03124 2.06472 2.11150 2.10696 2.11395 2.09393 2.07531 2.10440 2.10148 2.07730 2.11677 2.05914 2.10727 2.19660 2.02177 2.06482 1.94957 2.08147 2.25215 2.12735 2.08337 2.07247 2.10826 2.10689 2.06803 2.11907 2.10724 2.05688 1.91031 1.94921 1.94845 1.88385 1.88414 1.88561 1.90905 1.94979 1.94983 1.88318 1.88279 1.88681 3.13855 -0.00308 -0.00101 3.14054 -3.13608 1.06205 -1.05114 0.00350 -2.08156 2.08844 -3.14082 1.05861 -1.05751 0.00279 -2.08097 2.08610 0.00061 -3.14095 -0.00037 -3.14092 3.14119 0.00064 -0.00061 3.14146 3.13825 3.12949 -0.01404 -0.01080 3.13201 -3.14104 -0.00001 -0.00039 3.14064 -0.00239 3.14092 3.14040 0.00052 -0.00006 -3.14112 -3.14087 0.00126 0.00040 3.14145 3.14129 -0.00084 -3.14054 0.00077 0.00109 -3.14079 -3.14157 -0.00013 -0.00002 3.14143 -3.13986 0.00112 -0.00021 3.14078 0.00037 -3.14089 3.14142 0.00017 -0.00098 3.14141 3.14090 0.00010 -0.00117 3.14107 3.14056 -0.00037 -0.00023 3.14102 -3.14120 0.00005 -3.14056 0.00025 -0.00021 3.14060 -3.14142 -0.00047 0.00129 -3.14094 0.00000 0.00001 -0.00003 0.00008 0.00000 -0.00001 0.00000 -0.00005 -0.00007 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00004 0.00005 -0.00001 0.00000 -0.00004 0.00000 -0.00002 -0.00004 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00004 -0.00009 0.00006 0.00001 -0.00003 0.00003 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00008 0.00011 -0.00003 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00001 0.00008 -0.00006 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00003 0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00004 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00006 0.00000 -0.00006 -0.00002 0.00002 0.00000 0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00012 -0.00010 -0.00011 -0.00010 0.00026 0.00028 0.00024 0.00026 0.00027 0.00023 0.00025 0.00026 0.00024 0.00026 0.00026 0.00025 -0.00031 -0.00013 0.00017 0.00013 -0.00002 -0.00006 0.00032 0.00014 -0.00005 -0.00020 -0.00018 0.00007 0.00004 -0.00003 0.00003 0.00001 0.00006 0.00003 0.00001 -0.00001 -0.00003 0.00003 0.00002 -0.00005 -0.00005 -0.00022 -0.00002 -0.00015 0.00005 0.00000 -0.00003 -0.00001 -0.00005 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00003 -0.00006 0.00001 -0.00007 0.00025 0.00003 -0.00001 0.00001 -0.00005 -0.00006 -0.00007 -0.00001 0.00001 -0.00001 -0.00001 0.00012 0.00007 0.00006 -0.00007 0.00000 -0.00011 0.00000 -0.00005 -0.00010 0.00004 -0.00002 0.00006 -0.00004 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00006 -0.00006 0.00001 0.00002 0.00005 -0.00033 0.00028 0.00004 -0.00025 0.00021 -0.00013 0.00010 -0.00005 -0.00002 -0.00001 0.00003 0.00006 0.00002 -0.00009 -0.00021 0.00034 -0.00012 0.00017 -0.00005 -0.00012 -0.00006 -0.00003 0.00009 0.00008 -0.00008 0.00000 0.00002 0.00014 -0.00016 0.00008 0.00002 -0.00010 0.00025 -0.00017 -0.00007 0.00010 -0.00004 -0.00006 0.00000 0.00007 -0.00007 0.00002 -0.00003 0.00001 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0.00012 0.00018 0.00056 -0.00009 -0.00029 -0.00023 -0.00042 -0.00005 -0.00010 0.00008 0.00004 -0.00020 -0.00011 -0.00005 0.00005 -0.00005 -0.00002 0.00001 0.00004 0.00014 -0.00007 0.00033 0.00012 0.00015 -0.00002 0.00020 0.00003 0.00001 -0.00002 -0.00009 -0.00012 -0.00029 -0.00008 0.00010 0.00030 0.00010 0.00027 -0.00024 -0.00008 2.63281 2.77870 2.77926 2.64267 2.61009 1.92100 2.56931 2.49161 2.68773 2.67359 2.71417 2.69149 2.68456 2.72890 2.71958 2.71172 2.67970 2.66813 2.06926 2.64036 2.06671 2.64636 2.06536 2.68737 2.06788 2.69915 2.68985 2.05695 2.07073 2.06821 2.06981 2.08026 2.09461 2.09437 2.08038 2.09429 2.09420 2.09587 2.10106 2.08625 1.96526 2.09717 2.22076 1.83077 1.99601 2.01288 1.85340 2.28330 2.14649 2.07988 1.82570 2.37760 2.11167 2.11576 2.05575 2.02580 2.22626 2.03112 2.06467 2.11148 2.10704 2.11403 2.09383 2.07532 2.10442 2.10163 2.07713 2.11685 2.05917 2.10716 2.19685 2.02160 2.06473 1.94965 2.08144 2.25209 2.12736 2.08343 2.07240 2.10828 2.10687 2.06804 2.11916 2.10723 2.05680 1.91023 1.94922 1.94836 1.88403 1.88414 1.88559 1.90899 1.94975 1.94963 1.88338 1.88287 1.88686 3.13791 -0.00358 -0.00162 3.14008 -3.13638 1.06157 -1.05155 0.00317 -2.08207 2.08800 -3.14064 1.05860 -1.05741 0.00300 -2.08095 2.08623 0.00022 -3.14141 -0.00014 -3.14087 3.14149 0.00076 -0.00021 3.14152 3.13872 3.13117 -0.01220 -0.00899 3.13344 -3.14138 0.00001 -0.00056 3.14082 -0.00191 3.14126 3.14067 0.00065 0.00006 -3.14105 -3.14124 0.00084 0.00013 3.14157 3.14146 -0.00028 -3.14063 0.00048 0.00086 -3.14121 3.14156 -0.00023 0.00006 3.14147 -3.14007 0.00101 -0.00026 3.14082 0.00032 -3.14090 3.14143 0.00021 -0.00084 3.14134 3.14123 0.00022 -0.00102 3.14106 3.14076 -0.00035 -0.00022 3.14100 -3.14129 -0.00006 -3.14085 0.00017 -0.00012 3.14090 -3.14132 -0.00020 0.00105 -3.14102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000023 0.009273 0.002489 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.571005e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 19 20 20 20 8 19 20 3 6 25 15 5 9 14 7 9 10 15 11 12 13 16 21 17 22 18 23 16 24 17 18 26 27 28 29 30 31 32 33 34 35 1.3932 1.4704 1.4708 1.3983 1.3812 1.0166 1.3596 1.3185 1.4223 1.4149 1.4363 1.4243 1.4206 1.4441 1.4391 1.4349 1.418 1.4119 1.095 1.3973 1.0937 1.4004 1.093 1.4221 1.0943 1.4283 1.4234 1.0885 1.0958 1.0944 1.0953 1.1008 1.1084 1.1083 1.1009 1.1082 1.1082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 19 3 3 6 2 5 4 2 2 7 6 6 10 1 1 11 4 4 6 7 7 16 8 8 17 8 8 18 9 9 16 5 5 17 3 3 7 10 10 13 11 11 14 12 12 14 1 1 1 30 30 31 1 1 1 33 33 34 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 20 6 25 25 15 9 14 7 9 9 10 15 15 11 12 12 6 13 13 16 21 21 17 22 22 18 23 23 16 24 24 17 18 18 7 26 26 13 27 27 14 28 28 14 29 29 30 31 32 31 32 32 33 34 35 34 35 35 120.0786 120.4002 119.5211 112.5998 120.172 127.2282 104.9022 114.3596 115.3313 106.1924 130.8248 122.9827 119.1651 104.6036 136.2313 121.0043 121.2028 117.7929 116.0608 127.5574 116.3817 118.2999 120.9802 120.7199 121.1203 119.9731 118.9066 120.5734 120.406 119.0205 121.2822 117.9801 120.7377 125.8558 115.8388 118.3053 111.7019 119.2595 129.0386 121.8883 119.3682 118.7435 120.7944 120.716 118.4896 121.4136 120.7361 117.8503 109.4528 111.6815 111.6378 107.9365 107.9533 108.0372 109.3805 111.715 111.717 107.898 107.8762 108.106 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 20 20 8 8 8 20 20 20 8 8 8 19 19 19 6 25 3 3 25 25 2 2 9 5 5 4 4 2 2 9 9 2 2 7 7 6 6 15 15 6 6 10 10 1 1 12 12 1 1 11 11 4 4 6 6 7 7 21 21 8 8 22 22 8 8 23 23 9 9 24 24 5 5 18 18 5 5 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 8 8 8 8 19 19 19 19 19 19 20 20 20 20 20 20 3 3 6 6 6 6 15 15 5 9 9 14 14 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 17 17 17 17 18 18 18 11 12 11 12 30 31 32 30 31 32 33 34 35 33 34 35 15 15 7 9 7 9 7 26 14 6 13 17 18 10 15 10 15 4 13 4 13 16 21 16 21 3 26 3 26 17 22 17 22 18 23 18 23 16 24 16 24 13 27 13 27 14 28 14 28 14 29 14 29 10 27 10 27 11 28 11 28 12 29 12 179.8257 -0.1764 -0.0579 179.9399 -179.6841 60.8508 -60.2257 0.2005 -119.2645 119.659 -179.9556 60.6537 -60.5909 0.1601 -119.2306 119.5249 0.0352 -179.9632 -0.0215 -179.9617 179.9768 0.0366 -0.035 179.9924 179.8086 179.3064 -0.8043 -0.6186 179.451 -179.9685 -0.0006 -0.0224 179.9455 -0.1367 179.9613 179.9318 0.0297 -0.0037 -179.9728 -179.9588 0.0721 0.0229 179.9921 179.9824 -0.0484 -179.9398 0.044 0.0622 -179.954 180.001 -0.0074 -0.001 179.9905 -179.9009 0.0644 -0.0119 179.9534 0.0211 -179.9595 179.9903 0.0097 -0.0559 179.9898 179.9602 0.0059 -0.0673 179.9703 179.941 -0.0213 -0.0133 179.9674 -179.9776 0.0031 -179.9409 0.0144 -0.0121 179.9432 -179.9903 -0.0268 0.0739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19399999999985 AuxInfo=1/0/N:19,20,16,10,13,17,18,11,12,15,7,14,8,9,6,3,5,4,2,1/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:35NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s2;;s4;s2;s6;s1;s4s6;s7;s8;s8;s9;s5;s3s7;s10s13;s11s14;s12s14;s1;s1;s10;s11;s12;s13;s2;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.150394 0.000000 9.373778 1.343483 0.000000 6.148795 2.994399 4.310855 0.000000 5.598617 3.459531 4.737547 1.255965 0.000000 8.284612 1.368880 2.277333 2.405953 3.029556 0.000000 9.658982 2.193052 2.288478 3.701453 4.278194 1.390515 0.000000 1.410443 6.841250 8.091987 4.772069 4.188174 6.910077 8.276250 0.000000 7.518798 2.523321 3.641212 1.391154 2.173713 1.396540 2.449856 6.129682 0.000000 10.332047 3.525306 3.676869 4.230880 4.813551 2.412655 1.404887 8.932375 2.840710 0.000000 2.429663 6.789713 8.101543 4.274215 3.694008 6.580082 7.894914 1.394945 5.579528 8.349066 0.000000 2.429479 5.826834 7.002920 4.273750 3.693542 6.115746 7.482860 1.394925 5.578711 8.310097 2.416037 0.000000 8.368378 3.714508 4.615882 2.460121 3.085260 2.382736 2.789977 6.991212 1.398700 2.433527 6.208170 6.644604 0.000000 4.193241 4.444010 5.742691 2.185944 1.405376 4.267465 5.588927 2.782798 3.440366 6.185260 2.409833 2.409998 4.337394 0.000000 10.190835 2.101144 1.334786 4.596141 5.094757 2.213311 1.411561 8.850020 3.563913 2.614358 8.668741 7.880723 4.160223 6.294493 0.000000 9.732339 4.097894 4.631946 3.728876 4.311626 2.755076 2.411438 8.344538 2.434735 1.400509 7.583001 7.925107 1.396166 5.639564 3.800126 0.000000 3.705352 5.705231 7.025203 3.042929 2.419403 5.338701 6.607810 2.416093 4.270915 6.992878 1.394859 2.789822 4.845831 1.391298 7.467105 6.208999 0.000000 3.705095 4.516895 5.723689 3.042292 2.418646 4.754710 6.109629 2.415913 4.269882 6.946357 2.789601 1.394788 5.393664 1.391434 6.535872 6.622494 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12.598641 4.672150 2.325725 8.517454 9.555416 13.191660 11.010563 6.197685 4.708309 1.786611 0.000000 2.142936 10.128826 11.508854 7.483803 6.485036 9.880983 11.214811 2.814963 8.748539 11.530496 4.175836 2.860514 9.177184 5.204122 12.086987 10.576641 5.173495 4.188751 1.108266 3.283845 12.589850 4.668473 2.320206 8.518795 9.532188 13.172233 11.010375 6.190698 4.700976 1.786684 1.793752 0.000000 2.109442 10.200003 11.468646 8.164785 7.590545 10.385102 11.817142 3.387604 9.581110 12.484933 3.963275 4.573506 10.415690 6.179744 12.356734 11.825596 5.359625 5.822603 2.571936 1.100918 13.579930 3.610738 4.731706 10.043455 9.367607 13.415655 12.497906 6.018950 6.742551 2.127544 3.341786 3.346875 0.000000 2.144164 8.790238 10.022040 6.964969 6.564595 9.068453 10.499310 2.824513 8.378034 11.254717 2.871604 4.181811 9.325859 5.211061 10.955572 10.705077 4.195359 5.175313 3.282012 1.108242 12.344020 2.323069 4.679466 9.077151 7.930230 11.998248 11.453119 4.701013 6.195706 3.342469 4.163535 3.758194 1.786096 0.000000 2.144154 8.804987 10.038745 6.968070 6.564251 9.075616 10.505079 2.824104 8.379476 11.254735 2.871556 4.180984 9.320738 5.210869 10.967112 10.700077 4.195593 5.174421 3.283795 1.108197 12.343568 2.323174 4.678487 9.067158 7.949216 12.010314 11.444236 4.701449 6.194536 3.347301 3.758083 4.165249 1.785812 1.794341 0.000000 1.0337421 0.1209271 0.1084164 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= 219 219 219 219 219 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9179 LenP2D= 29441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.70D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 218 218 218 218 218 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -852.812152576260 -852.835701715238 -0.023549138979 -852.634817408036 0.200884307202 -853.033869094179 -0.399051686144 -853.070538343335 -0.036669249155 -853.098796572886 -0.028258229551 -853.101592521482 -0.002795948596 -853.102219039384 -0.000626517902 -853.102304054236 -0.000085014852 -853.102315398242 -0.000011344006 -853.102346014572 -0.000030616330 -853.102341670332 0.000004344240 -853.102347344746 -0.000005674414 -853.102347379358 -0.000000034612 -853.102347439539 -0.000000060181 -853.102347449992 -0.000000010453 -853.102347450507 -0.000000000515 -853.102347450585 -0.000000000078 -853.102347450593 -0.000000000008 -853.102347451 19 8.504965768311e+02 -4.757595547416e+03 1.667629195350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.65378242e+00 -4.88579081e-01 -1.39147113e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 7 7 7 7 7 6 6 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 0.005489251 -0.000775842 0.000693862 -0.054454302 0.005541167 -0.007733168 0.013574244 0.022414492 0.001044890 0.005478717 -0.003362758 -0.036812083 -0.013202890 -0.000031782 0.036202575 -0.019826196 -0.000652436 -0.004984654 0.022140409 -0.014169378 0.002765383 -0.038970160 0.005045180 -0.005872918 0.036561995 -0.012154544 -0.003238581 0.009369415 -0.009040550 0.001744499 0.008396570 -0.018403835 -0.001077275 0.011391376 0.016276896 0.004835872 -0.020814110 -0.003131924 -0.003254316 -0.017272888 0.003025667 0.006039085 0.042445023 0.012286822 0.005815336 0.021665748 0.002436773 0.002214458 -0.004639600 -0.011327348 -0.000040658 -0.002140653 0.011310387 0.001992817 -0.000276529 0.003613236 -0.002694447 -0.001831627 -0.003121152 0.002288746 0.006114684 -0.000090632 0.000911031 -0.005244702 -0.002447519 -0.000835575 -0.004384642 0.003644946 -0.001198706 -0.005059714 -0.003040141 -0.000616703 -0.004514626 0.000219835 -0.000973289 0.005688564 0.000906667 0.000903496 0.001584858 -0.005149635 0.000571533 0.003870746 -0.004623267 0.001033134 0.004695411 0.004103982 0.000783681 -0.004638125 -0.002918333 -0.000835506 -0.000927389 0.012491521 -0.003012085 0.003899596 0.002640453 0.005480301 -0.003842982 0.004038757 -0.000461793 -0.004864555 -0.011891694 0.002347462 0.004539083 -0.003664009 -0.004026406 0.054454302 0.012437000 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -853.166512908724 -853.166617990833 -0.000105082110 -853.166618322733 -0.000000331900 -853.166661979409 -0.000043656676 -853.166656558121 0.000005421289 -853.166662531017 -0.000005972896 -853.166662577379 -0.000000046361 -853.166662675377 -0.000000097999 -853.166662678421 -0.000000003043 -853.166662678618 -0.000000000198 -853.166662678625 -0.000000000006 -853.166662678620 0.000000000005 -853.166662679 12 8.490104852372e+02 -4.681556519216e+03 1.630919570759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 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= 26565 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.056559 -14.044203 -14.024746 -14.024451 -14.022415 -9.960541 -9.945302 -9.945055 -9.941053 -9.932848 -9.924821 -9.918069 -9.910693 -9.910151 -9.909593 -9.909323 -9.908579 -9.907801 -9.903112 -9.901375 -0.951070 -0.924032 -0.885756 -0.788360 -0.770096 -0.749814 -0.719555 -0.692073 -0.685021 -0.674238 -0.669800 -0.635003 -0.592905 -0.560382 -0.552545 -0.550612 -0.541711 -0.513702 -0.487889 -0.475683 -0.460139 -0.446683 -0.431113 -0.419219 -0.408198 -0.404725 -0.400009 -0.393766 -0.391335 -0.384636 -0.380546 -0.373209 -0.368028 -0.362570 -0.354968 -0.352675 -0.331595 -0.328486 -0.312163 -0.308360 -0.299628 -0.294242 -0.269910 -0.242004 -0.233984 -0.232590 -0.214254 -0.199609 -0.170265 -0.169591 -0.104721 -0.044089 -0.038187 -0.012737 -0.001583 0.030830 0.055108 0.067867 0.069679 0.082011 0.092617 0.109675 0.110818 0.121631 0.125177 0.126789 0.127012 0.128869 0.135383 0.145701 0.146316 0.154437 0.157493 0.166231 0.170723 0.174315 0.187196 0.194704 0.197183 0.201885 0.208672 0.216631 0.226186 0.238680 0.244462 0.254660 0.269680 0.272182 0.282239 0.282962 0.291610 0.300344 0.306988 0.309964 0.311981 0.313396 0.316965 0.328569 0.336784 0.337205 0.340879 0.341576 0.352613 0.360787 0.363340 0.369822 0.372095 0.377896 0.378791 0.385620 0.395274 0.402842 0.403077 0.404297 0.413340 0.414592 0.417614 0.424462 0.431041 0.438115 0.446812 0.447470 0.460876 0.474394 0.480119 0.485115 0.502199 0.502574 0.506012 0.525708 0.551966 0.562016 0.563031 0.579603 0.582493 0.605788 0.613606 0.627263 0.628233 0.632934 0.639469 0.654253 0.662625 0.668261 0.672476 0.693469 0.710301 0.720587 0.733506 0.746514 0.768068 0.791636 0.827243 0.852594 0.873097 0.897655 0.928134 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6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|34 H 1S|2S|35 H 1S|2S 1.15909 0.83120 0.80975 0.70591 0.94654 1.20180 0.94170 0.07773 0.42156 0.05306 1.15920 0.83105 0.83335 0.73987 0.96376 1.15327 0.96832 0.15862 0.43232 0.17613 1.16011 0.83004 0.91570 0.80015 0.80533 0.88436 1.11493 -0.04427 0.29627 0.24738 1.15988 0.83007 0.89335 0.83950 0.91402 0.84445 1.10072 0.04783 0.29394 0.22086 1.15993 0.83000 0.90005 0.84668 0.92525 0.81262 1.10813 0.04379 0.27961 0.19846 1.17431 0.81382 0.76134 0.36716 0.94881 0.81824 0.83461 -0.05348 0.19921 -0.01518 1.17431 0.81397 0.75587 0.42263 0.88948 0.81835 0.92560 -0.14887 0.23154 -0.09948 1.17443 0.81409 0.76915 0.32376 0.83460 0.78498 0.94076 -0.08946 0.18319 -0.14971 1.17434 0.81398 0.76592 0.32616 0.84952 0.82503 0.92229 -0.00386 0.21882 -0.00290 1.17439 0.81408 0.75251 0.55529 0.94392 0.75659 0.90400 0.18317 0.23821 0.06586 1.17432 0.81409 0.74672 0.53989 0.91494 0.80164 0.91622 0.00432 0.27843 0.12497 1.17431 0.81414 0.74587 0.52825 0.92971 0.80935 0.89980 0.06794 0.27927 0.08276 1.17438 0.81410 0.75345 0.54962 0.92975 0.75323 0.92619 0.04803 0.22965 0.12446 1.17435 0.81406 0.76618 0.34870 0.85279 0.82327 0.91957 -0.00596 0.21953 -0.06442 1.17435 0.81415 0.76139 0.53021 0.93270 0.81403 0.86105 0.16705 0.24639 0.14180 1.17440 0.81417 0.75343 0.52514 0.90533 0.77098 0.93126 -0.03739 0.25564 0.10986 1.17438 0.81402 0.75317 0.55656 0.93567 0.74308 0.93011 0.06153 0.21838 0.12295 1.17442 0.81398 0.75556 0.56795 0.92444 0.73821 0.93809 0.06273 0.22781 0.16026 1.17425 0.81439 0.73372 0.70741 0.86996 0.95356 0.86356 0.17053 0.21430 0.14316 1.17425 0.81439 0.73372 0.70749 0.93341 0.94980 0.80393 0.21591 0.21141 0.10115 0.51475 0.24397 0.51761 0.24403 0.51766 0.24152 0.51003 0.21958 0.48757 0.17586 0.51257 0.22024 0.51543 0.26206 0.51109 0.22946 0.51238 0.24069 0.51313 0.26652 0.51018 0.24943 0.51023 0.24927 0.51305 0.26643 0.51034 0.24928 0.51035 0.24914 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 N N N N N C C 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 -0.148336 -0.415892 -0.010004 -0.144633 -0.104514 0.151155 0.216590 0.414202 0.110705 -0.388033 -0.315535 -0.331393 -0.302836 0.151941 -0.443104 -0.202825 -0.309858 -0.363451 -0.644854 -0.645457 0.241281 0.238359 0.240822 0.270393 0.336568 0.267183 0.222508 0.259451 0.246930 0.220345 0.240386 0.240497 0.220515 0.240384 0.240509 0.00000 -2.85403563e+00 9.51494862e-02 3.41856841e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.2542 0.2418 0.8689 7.3101 -70.6219 -123.0521 -113.1432 -3.7023 12.5493 -2.3513 31.6505 -20.7797 -10.8708 -3.7023 12.5493 -2.3513 -209.2541 24.2259 64.3916 4.8032 8.9218 49.5186 -44.9810 3.7731 7.5603 5.0710 -8532.7473 -198.0906 -1477.3669 69.8300 478.1916 247.1631 86.6232 442.6811 65.5524 -2015.2282 -2089.2844 -284.1918 -12.5189 89.0807 52.4561 0 -853.1666627 6.261E-9 3.508E-5 23.5313585,-15.4492133,-8.0821452,-2.7525688,9.3300891,-1.7481427 C01 [X(C15H15N5)] -2.8540356 0.0951495 0.3418568 @ -0.000050643 0.000009163 -0.000040480 -0.000084091 0.000022505 0.000091749 0.000075442 -0.000060190 -0.000095161 0.000029293 -0.000032628 0.000062628 -0.000033002 -0.000009668 -0.000004987 0.000038321 -0.000005021 0.000024423 -0.000025257 -0.000065251 -0.000009853 -0.000083433 0.000018049 0.000035985 -0.000126354 0.000022914 -0.000069858 0.000004378 0.000016268 0.000013952 0.000073361 -0.000006392 -0.000018186 0.000022567 -0.000004800 0.000029123 0.000031980 -0.000002576 0.000027728 0.000097516 0.000019995 -0.000007020 -0.000018855 0.000080681 0.000030243 0.000013988 -0.000008052 -0.000011214 -0.000083379 0.000013482 -0.000026332 -0.000004417 -0.000005775 -0.000013965 -0.000033751 0.000027913 0.000014701 0.000006333 -0.000020112 -0.000027680 0.000002894 -0.000004983 -0.000010761 -0.000008310 -0.000008581 -0.000001635 0.000046909 -0.000001112 -0.000011463 0.000011004 -0.000005126 -0.000004746 0.000022036 0.000027579 -0.000020539 -0.000000479 -0.000000930 -0.000000115 -0.000008062 -0.000002007 0.000002133 -0.000005711 -0.000001989 0.000001302 0.000005007 -0.000001230 -0.000001397 0.000016444 -0.000008538 -0.000008188 0.000017325 -0.000010364 0.000009747 0.000001658 -0.000017473 -0.000001346 0.000018613 0.000010954 0.000017829 0.000018540 0.000002535 0.000007773 0.000012134 0.000010759 0.000015609 250.19399999999985 AuxInfo=1/0/N:19,20,16,10,13,17,18,11,12,15,7,14,8,9,6,3,5,4,2,1/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:35NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s2;;s4;s2;s6;s1;s4s6;s7;s8;s8;s9;s5;s3s7;s10s13;s11s14;s12s14;s1;s1;s10;s11;s12;s13;s2;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000146812 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H15N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 250.19399999999985 0 1 AuxInfo=1/0/N:19,20,16,10,13,17,18,11,12,15,7,14,8,9,6,3,5,4,2,1/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:35NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s2;;s4;s2;s6;s1;s4s6;s7;s8;s8;s9;s5;s3s7;s10s13;s11s14;s12s14;s1;s1;s10;s11;s12;s13;s2;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23145.inp" -scrdir="/scratch/" chk=000146812-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146812 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 14 14 14 14 14 12 12 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000052 0.069317 0.025115 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.015416e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1348.4597828303 230 540 230 70 70 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19399999999985 AuxInfo=1/0/N:19,20,16,10,13,17,18,11,12,15,7,14,8,9,6,3,5,4,2,1/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:35NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s2;;s4;s2;s6;s1;s4s6;s7;s8;s8;s9;s5;s3s7;s10s13;s11s14;s12s14;s1;s1;s10;s11;s12;s13;s2;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.788433 0.000000 10.134034 1.398305 0.000000 6.422580 2.961232 4.332347 0.000000 5.676172 4.274331 5.633531 1.318509 0.000000 8.761584 1.381195 2.312433 2.414852 3.587609 0.000000 10.167201 2.253223 2.320763 3.765317 4.814943 1.436280 0.000000 1.393244 7.523671 8.892359 5.052206 4.283281 7.415967 8.809179 0.000000 7.804475 2.551142 3.705574 1.422333 2.304023 1.424266 2.513698 6.422062 0.000000 10.695651 3.592761 3.725758 4.321358 5.082590 2.463676 1.420608 9.307913 2.904292 0.000000 2.465289 6.350276 7.680776 4.210384 3.787277 6.431598 7.859979 1.439085 5.631127 8.531428 0.000000 2.464074 7.553625 8.951241 4.769852 3.710341 7.183544 8.493242 1.434942 6.000527 8.780405 2.460843 0.000000 8.504715 3.755951 4.678970 2.548051 2.831615 2.415387 2.837002 7.112701 1.418004 2.477356 6.552220 6.425388 0.000000 4.265507 5.123588 6.521383 2.310110 1.414859 4.724949 6.056422 2.872270 3.595951 6.453022 2.456786 2.462772 4.246389 0.000000 10.869494 2.186696 1.359612 4.664937 5.866452 2.279067 1.444078 9.561873 3.654257 2.658265 8.464169 9.428806 4.238784 6.966119 0.000000 9.925578 4.146672 4.680710 3.824933 4.250471 2.789952 2.431786 8.533166 2.475318 1.411946 7.938872 7.836943 1.422076 5.664548 3.852489 0.000000 3.741923 5.059016 6.422969 2.815834 2.531641 5.049702 6.473025 2.470189 4.237740 7.135683 1.397271 2.831273 5.206596 1.428285 7.127834 6.574857 0.000000 3.738863 6.494069 7.886949 3.587692 2.404882 5.967908 7.219770 2.462617 4.708358 7.424535 2.819070 1.400418 5.040018 1.423420 8.240034 6.445997 2.448294 0.000000 1.470416 10.000474 11.372418 7.441149 6.516356 9.837879 11.205860 2.481284 8.760322 11.598466 3.811146 2.873954 9.283808 5.164427 12.017326 10.700222 4.951344 4.274361 0.000000 1.470752 9.100107 10.373196 7.088209 6.565919 9.289504 10.722644 2.485577 8.507687 11.409539 2.878988 3.811705 9.379233 5.165198 11.255873 10.781975 4.276164 4.947920 2.540958 0.000000 11.785974 4.448300 4.293700 5.416209 6.157464 3.466128 2.195128 10.397048 3.999194 1.095002 9.626082 9.843327 3.468377 7.537479 3.027673 2.184544 8.230100 8.476635 12.673246 12.504348 0.000000 2.714373 6.610197 7.860775 4.876472 4.676365 6.905808 8.341443 2.199912 6.288393 9.148304 1.093651 3.458435 7.339168 3.439710 8.781757 8.686163 2.150763 3.912642 4.179307 2.522437 10.235187 0.000000 2.721348 8.565301 9.963395 5.714128 4.559149 8.111620 9.373975 2.200294 6.862560 9.550537 3.461292 1.092996 7.129264 3.442944 10.377374 8.511976 3.924115 2.154280 2.526019 4.186773 10.588517 4.378713 0.000000 8.045953 4.681424 5.707913 2.803033 2.548927 3.406383 3.931277 6.673814 2.159675 3.466265 6.326887 5.808711 1.094284 3.896258 5.329120 2.193281 5.075284 4.408658 8.682117 9.052497 4.369205 7.223504 6.394670 0.000000 8.072839 1.016552 2.101777 2.845571 4.137799 2.154057 3.245732 6.870302 2.939585 4.537037 5.610591 7.065903 4.301347 4.724961 3.148094 4.929442 4.406052 6.140582 9.349953 8.272941 5.437491 5.759192 8.118543 5.090235 0.000000 11.951507 3.219020 2.116602 5.747164 6.932178 3.347487 2.291333 10.648147 4.688041 3.158513 9.538624 10.513897 5.124256 8.051317 1.088484 4.508714 8.209730 9.315070 13.105227 12.315213 3.152567 9.829114 11.456446 6.217796 4.128300 0.000000 10.530892 5.241211 5.723040 4.714118 4.918095 3.885533 3.427049 9.149453 3.454164 2.170683 8.688746 8.317058 2.172961 6.320140 4.795684 1.095781 7.362985 6.916903 11.190504 11.482814 2.508748 9.503376 8.883854 2.508404 6.021590 5.322880 0.000000 4.632966 4.196389 5.512502 2.528100 2.785226 4.421044 5.856497 3.465806 3.888522 6.695833 2.170809 3.925583 5.071066 2.174649 6.338971 6.343065 1.094450 3.434960 5.932676 4.918050 7.775594 2.485005 5.018312 5.173035 3.440603 7.402719 7.240770 0.000000 4.634495 6.841804 8.203048 3.881276 2.569913 6.109053 7.227689 3.460545 4.740689 7.219945 3.914081 2.174559 4.754138 2.163899 8.381524 6.094772 3.432078 1.095292 4.922387 5.933187 8.220704 5.007531 2.490484 3.937267 6.639582 9.427403 6.406326 4.325597 0.000000 2.110009 10.883201 12.236331 8.423909 7.555022 10.799905 12.186987 3.385504 9.770145 12.630100 4.575256 3.958716 10.344153 6.179565 12.943423 11.763534 5.826348 5.357792 1.100845 2.573125 13.710643 4.726345 3.613637 9.766135 10.180773 14.028549 12.274176 6.741681 6.023206 0.000000 2.143587 10.149545 11.531276 7.495143 6.493460 9.896093 11.228985 2.819891 8.758736 11.539667 4.181114 2.867130 9.181195 5.212210 12.105849 10.580890 5.180610 4.196260 1.108411 3.282014 12.598642 4.672151 2.325724 8.517454 9.555416 13.191660 11.010563 6.197686 4.708309 1.786611 0.000000 2.142935 10.128826 11.508854 7.483803 6.485035 9.880983 11.214811 2.814962 8.748539 11.530496 4.175836 2.860513 9.177184 5.204121 12.086986 10.576640 5.173494 4.188750 1.108265 3.283844 12.589850 4.668472 2.320206 8.518795 9.532187 13.172233 11.010375 6.190698 4.700975 1.786684 1.793752 0.000000 2.109442 10.200003 11.468646 8.164784 7.590544 10.385102 11.817141 3.387603 9.581109 12.484932 3.963274 4.573506 10.415690 6.179743 12.356733 11.825595 5.359624 5.822603 2.571936 1.100917 13.579930 3.610737 4.731705 10.043455 9.367607 13.415655 12.497906 6.018949 6.742550 2.127544 3.341787 3.346874 0.000000 2.144164 8.790237 10.022040 6.964968 6.564594 9.068453 10.499309 2.824513 8.378033 11.254716 2.871604 4.181811 9.325859 5.211060 10.955571 10.705076 4.195358 5.175313 3.282012 1.108242 12.344019 2.323068 4.679466 9.077151 7.930230 11.998247 11.453119 4.701013 6.195705 3.342470 4.163535 3.758193 1.786096 0.000000 2.144154 8.804987 10.038745 6.968069 6.564251 9.075616 10.505078 2.824104 8.379475 11.254735 2.871555 4.180985 9.320737 5.210868 10.967112 10.700076 4.195592 5.174421 3.283796 1.108197 12.343568 2.323174 4.678487 9.067158 7.949216 12.010314 11.444237 4.701449 6.194535 3.347301 3.758084 4.165249 1.785812 1.794341 0.000000 C15H15N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19399999999985 AuxInfo=1/0/N:19,20,16,10,13,17,18,11,12,15,7,14,8,9,6,3,5,4,2,1/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:35NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s2;;s4;s2;s6;s1;s4s6;s7;s8;s8;s9;s5;s3s7;s10s13;s11s14;s12s14;s1;s1;s10;s11;s12;s13;s2;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0337421 0.1209271 0.1084164 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= 11325 NPrTT= 58435 LenC2= 9179 LenP2D= 29441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.70D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 218 218 218 218 218 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -852.920856289822 -853.003408415119 -0.082552125297 -853.063222312937 -0.059813897818 -852.559632909013 0.503589403924 -853.117391522833 -0.557758613820 -853.159644466305 -0.042252943472 -853.166075404050 -0.006430937745 -853.166834606690 -0.000759202640 -853.166862181856 -0.000027575166 -853.166882638719 -0.000020456862 -853.166886680933 -0.000004042215 -853.166722229881 0.000164451052 -853.166722304949 -0.000000075068 -853.166722300055 0.000000004894 -853.166722447007 -0.000000146952 -853.166722477188 -0.000000030181 -853.166722478170 -0.000000000983 -853.166722478304 -0.000000000133 -853.166722478338 -0.000000000034 -853.166722478389 -0.000000000051 -853.166722478 20 8.490100280612e+02 -4.681555437053e+03 1.630918903684e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 402653184 MDV= 49609830 LenX= 49609830 LenY= 49556489 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036482. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 3.83D+03 5.50D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 9.50D+02 5.57D+00. 105 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 4.28D+00 1.99D-01. 105 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 3.09D-03 6.03D-03. 81 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 7.03D-07 8.47D-05. 17 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 3.81D-11 4.68D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 3.50D-15 4.53D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 520 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 556.724 -15.637 208.992 0.208 0.047 86.244 1268.776 -62.145 463.230 0.901 -0.036 132.606 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2253.200S 2017-07-20T14:24:12.000+02:00 -14.05656 -14.04420 -14.02475 -14.02446 -14.02242 -9.96054 -9.94531 -9.94506 -9.94106 -9.93286 -9.92482 -9.91807 -9.91071 -9.91016 -9.90960 -9.90933 -9.90859 -9.90782 -9.90312 -9.90139 -0.95108 -0.92403 -0.88576 -0.78837 -0.77010 -0.74982 -0.71956 -0.69208 -0.68503 -0.67424 -0.66980 -0.63501 -0.59291 -0.56039 -0.55255 -0.55062 -0.54172 -0.51371 -0.48790 -0.47569 -0.46014 -0.44669 -0.43112 -0.41922 -0.40820 -0.40473 -0.40001 -0.39377 -0.39134 -0.38464 -0.38055 -0.37321 -0.36803 -0.36258 -0.35497 -0.35268 -0.33160 -0.32850 -0.31217 -0.30836 -0.29964 -0.29425 -0.26991 -0.24201 -0.23399 -0.23259 -0.21426 -0.19961 -0.17027 -0.16959 -0.10472 -0.04409 -0.03819 -0.01275 -0.00159 0.03082 0.05510 0.06787 0.06967 0.08201 0.09259 0.10966 0.11078 0.12160 0.12517 0.12678 0.12694 0.12884 0.13538 0.14569 0.14630 0.15442 0.15749 0.16621 0.17072 0.17430 0.18718 0.19470 0.19716 0.20186 0.20867 0.21662 0.22617 0.23866 0.24445 0.25466 0.26963 0.27203 0.28203 0.28292 0.29161 0.30034 0.30697 0.30995 0.31197 0.31331 0.31698 0.32856 0.33678 0.33717 0.34089 0.34159 0.35260 0.36082 0.36334 0.36982 0.37209 0.37789 0.37879 0.38560 0.39526 0.40280 0.40302 0.40427 0.41329 0.41451 0.41761 0.42440 0.43102 0.43812 0.44679 0.44740 0.46088 0.47441 0.48009 0.48512 0.50218 0.50258 0.50601 0.52570 0.55198 0.56197 0.56306 0.57960 0.58251 0.60579 0.61362 0.62728 0.62822 0.63292 0.63947 0.65425 0.66264 0.66826 0.67248 0.69344 0.71031 0.72061 0.73352 0.74653 0.76805 0.79159 0.82724 0.85260 0.87310 0.89765 0.92810 0.94418 0.95102 0.96438 0.96944 0.97981 0.99794 1.00205 1.01846 1.04130 1.04147 1.05072 1.06869 1.08415 1.08614 1.10476 1.11695 1.12354 1.14636 1.15107 1.18546 1.19128 1.19566 1.26118 1.29173 1.30578 1.35049 1.36700 1.44351 1.45738 1.47811 1.51318 1.54762 1.59517 22.27068 22.28444 22.51076 22.54954 22.55466 22.57050 22.57191 22.58549 22.61387 22.62804 22.68077 22.69994 22.72517 22.77537 22.78642 31.44077 31.49376 31.50922 31.53972 31.61042 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 N N N N N C C 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 -0.148413 -0.415998 -0.009989 -0.144584 -0.104489 0.151199 0.216550 0.414476 0.110639 -0.387947 -0.315652 -0.331456 -0.302809 0.152000 -0.443153 -0.202877 -0.309892 -0.363585 -0.644805 -0.645635 0.241296 0.238393 0.240848 0.270404 0.336587 0.267190 0.222545 0.259462 0.246972 0.220348 0.240371 0.240489 0.220541 0.240429 0.240544 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N N N N C C C C C C C C C C C C C C C -0.148413 -0.079411 -0.009989 -0.144584 -0.104489 0.151199 0.216550 0.414476 0.110639 -0.146651 -0.077259 -0.090608 -0.032405 0.152000 -0.175963 0.019668 -0.050430 -0.116613 0.056403 0.055879 0.00000 -2.86914637e+00 -1.95958073e-01 6.76796411e-03 5.56724179e+02 -1.56369688e+01 2.08992310e+02 2.08166197e-01 4.67852491e-02 8.62440264e+01 -4.0086 -0.0008 -0.0006 -0.0002 4.8034 10.4321 19.6840 34.7908 48.2814 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4126 34.7469 48.2695 68.6517 87.1256 117.2153 149.9174 155.9430 189.8473 190.9371 200.5966 246.2149 251.5546 259.7518 300.8915 376.4858 390.6582 409.4626 434.9097 467.4982 495.9206 516.2145 518.6314 545.9907 570.2251 576.3535 618.4027 622.8382 632.4668 666.9448 685.0862 741.0832 748.1450 763.9317 796.3364 804.7942 831.8992 841.0687 846.6807 888.6591 915.9446 920.9755 938.8132 963.3432 976.9744 979.1654 987.1196 1025.4324 1032.8923 1055.4521 1056.9976 1102.8630 1110.4102 1120.9371 1157.5286 1164.0588 1177.7432 1197.1057 1215.4624 1245.7222 1255.0189 1270.7270 1295.3795 1307.5003 1331.7457 1338.8680 1364.0207 1380.5384 1384.6082 1426.8715 1430.2216 1444.7880 1455.1081 1459.1851 1464.4356 1477.8679 1482.0337 1491.1261 1499.2007 1520.5998 1550.6217 1583.8871 1623.6099 1626.7594 2949.2958 2956.0537 3018.3083 3021.5121 3102.2088 3112.0064 3133.3412 3146.8518 3149.2750 3155.4033 3168.8947 3169.9870 3172.8688 3225.2095 3635.7463 3.6170 4.6763 5.5287 2.2626 4.6352 1.5223 5.0131 2.6939 5.6083 1.2480 4.5219 4.4503 3.8366 3.8840 4.4126 4.2540 4.9862 4.7213 3.4042 3.9250 4.9325 2.6981 4.5627 3.0577 5.9914 4.0508 2.1111 6.1362 6.9088 1.7729 5.4255 3.3846 2.4780 6.4063 1.4944 1.2625 1.7634 1.6465 5.7145 7.6561 4.3202 1.4103 3.0434 1.3567 1.3358 1.3400 2.8708 3.4310 4.6541 1.5269 1.9443 1.2385 1.3279 1.3610 1.4049 1.6719 1.2157 1.3909 2.2281 2.7878 2.9413 3.1801 2.9549 1.5277 4.0742 3.1530 3.2013 4.8586 4.0053 3.2194 1.1890 3.4102 1.6016 2.0362 1.0403 1.0456 3.5611 1.1390 1.3509 1.9716 6.4160 6.5183 6.9361 7.3387 1.0367 1.0391 1.0998 1.1027 1.0966 1.0946 1.0863 1.0878 1.0864 1.0933 1.0954 1.0963 1.0961 1.0976 1.0819 0.0008 0.0033 0.0076 0.0063 0.0207 0.0123 0.0664 0.0386 0.1191 0.0268 0.1072 0.1590 0.1430 0.1544 0.2354 0.3553 0.4483 0.4664 0.3794 0.5054 0.7147 0.4236 0.7231 0.5370 1.1478 0.7928 0.4757 1.4025 1.6283 0.4646 1.5003 1.0952 0.8172 2.2028 0.5583 0.4818 0.7190 0.6862 2.4136 3.5623 2.1354 0.7048 1.5804 0.7418 0.7512 0.7570 1.6481 2.1256 2.9255 1.0021 1.2799 0.8875 0.9647 1.0076 1.1090 1.3348 0.9936 1.1744 1.9394 2.5489 2.7296 3.0255 2.9214 1.5388 4.2573 3.3301 3.5093 5.4558 4.5242 3.8619 1.4330 4.1941 1.9980 2.5544 1.3144 1.3455 4.6084 1.4922 1.7889 2.6859 9.0893 9.6346 10.7728 11.4424 5.3130 5.3496 5.9033 5.9316 6.2177 6.2457 6.2838 6.3467 6.3486 6.4133 6.4807 6.4910 6.5015 6.7266 8.4258 0.0572 2.1894 1.2452 0.0147 0.4223 3.4593 0.9008 0.0203 1.2501 0.1118 2.6337 1.3115 4.6747 4.6584 0.0670 2.9315 0.9987 17.9388 0.0623 2.0136 29.4551 16.9280 1.9246 0.6882 6.0000 2.0696 36.3181 7.0790 0.9501 68.1478 12.8631 6.2141 38.7337 0.5454 1.9689 1.9949 57.6183 91.5594 22.3922 0.8850 25.3775 0.0107 40.6880 1.6338 0.3123 2.5381 0.3068 1.7260 19.0883 32.0820 5.6627 0.0155 0.9756 4.2979 188.1471 26.5315 63.8595 3.7299 3.0785 15.6638 21.1839 17.0270 28.2247 27.7899 58.0568 419.0134 201.8880 18.8217 30.2243 34.6353 6.6865 16.5871 17.0608 11.2828 0.4465 23.6574 5.7734 0.8894 13.7376 232.2129 48.0566 4.5503 490.5013 166.4469 88.6574 201.2969 7.7158 68.3526 3.8795 48.6823 9.9684 5.6412 3.2644 17.2217 21.3454 20.6405 21.4110 6.4143 43.2655 7 7 7 7 7 6 6 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 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.15 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 -0.16 0.00 0.00 0.13 0.00 0.00 -0.11 0.00 0.00 -0.01 0.00 0.00 0.10 0.00 0.00 -0.12 0.00 0.00 -0.16 0.00 0.00 0.12 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