Gaussian 09 GINC-KIMIK2031 CBGUSER 000278861 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 246.20199999999988 0 1 AuxInfo=1/0/N:17,16,19,20,13,12,15,18,11,9,8,6,10,14,5,4,7,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:33NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s1s2;s6;s5;s7;s8s9;s6;s8;s3s10;s10;s12;s13s16;s14;s15;s18s19;s1;s9;s11;s12;s13;s15;s16;s17;s18;s19;s20;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12317.inp" -scrdir="/scratch/" chk=000278861.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278861 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 14 14 14 12 12 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 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 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 2 2 2 0 0 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 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 1 1 1 2 2 3 3 3 4 4 5 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 5 7 21 4 7 14 32 33 5 6 9 8 12 10 11 13 11 22 14 15 23 16 24 17 25 18 19 26 17 27 28 20 29 20 30 31 1.4042 1.4209 1.0023 1.4023 1.3558 1.401 1.0158 1.0088 1.4261 1.4329 1.4223 1.4209 1.4211 1.4597 1.4461 1.4246 1.3673 1.0858 1.4213 1.407 1.0902 1.3781 1.0915 1.3785 1.0888 1.4208 1.3902 1.0911 1.4189 1.0886 1.0887 1.3864 1.087 1.405 1.0863 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 4 14 14 32 2 2 5 1 1 4 4 4 8 1 1 2 6 6 11 5 5 11 7 7 14 8 8 9 6 6 16 8 8 17 3 3 10 10 10 19 12 12 17 13 13 16 14 14 20 15 15 20 18 18 19 1 1 1 2 3 3 3 4 4 4 5 5 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 20 20 20 7 21 21 7 32 33 33 5 6 6 4 9 9 8 12 12 2 10 10 11 13 13 11 22 22 14 15 15 9 23 23 16 24 24 17 25 25 10 18 18 19 26 26 17 27 27 16 28 28 20 29 29 20 30 30 19 31 31 106.7084 126.2662 127.0076 106.2111 117.8918 117.2905 112.8998 109.9067 129.9185 120.1745 106.0037 131.7315 122.2647 117.0011 122.8519 120.1469 111.1696 121.4116 127.418 120.8516 118.4641 120.6842 117.4186 120.1751 122.4062 121.6609 119.1602 119.1681 122.2887 117.4356 120.2757 120.0059 118.402 121.5917 120.5912 118.9362 120.4725 121.718 118.9452 119.1828 121.1172 119.2442 119.6333 120.2712 120.6473 119.0814 120.5201 120.5422 118.9377 120.2077 119.6496 120.1413 119.6175 120.4042 119.9762 120.6995 119.8119 119.4878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 7 7 21 21 5 5 21 21 7 7 4 4 32 32 33 33 2 2 6 6 2 2 5 5 1 1 4 4 4 4 12 12 4 4 8 8 1 1 2 2 6 6 13 13 6 6 11 11 5 5 22 22 7 7 15 15 7 7 14 14 6 6 24 24 8 8 25 25 3 3 10 10 10 10 26 26 12 12 27 27 14 14 29 29 15 15 30 30 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 5 5 5 5 7 7 7 7 4 4 7 7 14 14 14 14 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 4 9 4 9 2 10 2 10 5 6 1 10 10 18 10 18 1 9 1 9 8 12 8 12 11 22 11 22 11 13 11 13 16 24 16 24 14 15 14 15 9 23 9 23 17 25 17 25 8 23 8 23 3 18 3 18 19 26 19 26 17 27 17 27 16 28 16 28 20 29 20 29 20 30 20 30 13 28 13 28 19 31 19 31 18 31 18 31 0.1374 -179.951 -178.41 1.5016 -0.2121 179.4871 178.3212 -1.9796 -0.1027 179.7012 0.1934 -179.4834 21.7852 -162.7649 162.003 -22.547 -0.0251 -179.9471 -179.8512 0.2268 179.8765 -0.2445 -0.3367 179.5423 -179.8729 0.0702 0.0266 179.9697 0.214 -179.8726 -179.6684 0.245 179.9155 -0.3151 -0.2093 179.5602 132.0288 -49.1716 -48.3243 130.4752 0.0347 179.9816 -179.8768 0.0701 -0.109 179.9276 179.8046 -0.1589 -0.1563 179.8983 179.902 -0.0434 -5.0537 179.5068 176.1468 0.7074 -179.8185 -0.662 -0.9887 178.1678 0.033 179.9526 -179.7289 0.1906 -0.065 -179.993 179.8979 -0.0301 -175.5543 4.0164 0.0127 179.5835 0.5335 179.9967 -178.6197 0.8435 0.105 -179.9659 -179.8158 0.1133 -0.478 179.8443 179.9534 0.2757 0.2106 179.8895 -179.2549 0.4239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55737 LenC2= 9349 LenP2D= 30596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.95D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00360 0.00891 0.01523 0.01587 0.01655 0.01695 0.01700 0.01722 0.01730 0.01761 0.01762 0.01833 0.01865 0.01961 0.01971 0.01984 0.02012 0.02044 0.02066 0.02085 0.02094 0.02106 0.02122 0.02153 0.02161 0.02193 0.02215 0.02236 0.03143 0.06906 0.14625 0.15625 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16011 0.16019 0.16049 0.16520 0.21981 0.22001 0.22397 0.22420 0.22654 0.24047 0.24352 0.24514 0.24683 0.24898 0.24982 0.25205 0.25637 0.34277 0.34642 0.34709 0.34779 0.34815 0.34959 0.34967 0.35010 0.35188 0.35254 0.35354 0.35705 0.36810 0.37538 0.38649 0.39447 0.39840 0.40422 0.40488 0.41247 0.41999 0.42778 0.42841 0.42957 0.44432 0.44527 0.44994 0.46173 0.46366 0.47282 0.47650 0.47955 0.48700 0.49633 0.51031 0.52933 0.80663 RFO step: Lambda=-5.68000836D-07. 1 2 3 0.00175690 0.00000148 0.00000000 0.00000188 0.00000171 0.00000171 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.64534 2.65525 1.92184 2.64873 2.58226 2.60683 1.96129 1.92142 2.68893 2.71085 2.68627 2.74127 2.69895 2.75706 2.72855 2.70771 2.63905 2.06909 2.73370 2.69278 2.07137 2.64478 2.06875 2.64330 2.07268 2.70324 2.65394 2.07457 2.70186 2.07050 2.07038 2.65031 2.07292 2.68522 2.06791 2.07101 1.89189 2.19683 2.19447 1.85657 2.04479 2.09883 2.13957 1.92083 2.25964 2.10271 1.83572 2.30195 2.14552 2.03953 2.15499 2.08867 1.91977 2.16717 2.19624 2.10325 2.06685 2.11309 2.04399 2.12492 2.11427 2.09710 2.11543 2.07065 2.13137 2.06266 2.08916 2.10148 2.07035 2.11135 2.11170 2.07340 2.09809 2.10514 2.10931 2.06873 2.13103 2.09087 2.06128 2.10028 2.09583 2.08708 2.09740 2.09723 2.08855 2.11662 2.06943 2.09714 2.07668 2.10275 2.10376 2.10266 2.08720 2.09333 0.00103 -3.13983 3.14144 0.00059 -0.00127 3.14097 3.14151 0.00056 -0.00028 3.14057 0.00094 -3.14131 0.00039 -3.14093 -3.13885 0.00301 -0.00047 3.14047 -3.14140 -0.00046 -3.14047 0.00091 0.00032 -3.14149 3.14107 -0.00083 0.00033 -3.14158 -0.00008 3.14139 -3.14147 0.00000 -3.14129 0.00034 0.00008 -3.14148 -3.14144 -0.00017 0.00090 -3.14102 -0.00004 3.14147 -3.14150 0.00000 -0.00011 3.14150 3.14136 -0.00022 -0.00008 -3.14158 -3.14136 0.00032 -0.00061 3.14072 3.14130 -0.00056 -3.14106 0.00126 0.00021 -3.14065 -0.00006 -3.14154 3.14150 0.00002 0.00014 -3.14145 -3.14148 0.00012 -3.14137 0.00018 0.00049 -3.14115 0.00022 3.14154 3.14110 -0.00077 -0.00005 3.14154 3.14143 -0.00016 -0.00005 -3.14137 3.14158 0.00027 -0.00031 3.14101 3.14156 -0.00031 0.00005 0.00003 -0.00009 0.00006 0.00012 -0.00006 0.00014 -0.00007 0.00003 -0.00006 -0.00009 0.00008 -0.00009 -0.00007 -0.00011 -0.00006 0.00001 -0.00005 0.00019 -0.00011 -0.00002 -0.00005 -0.00001 -0.00005 -0.00003 -0.00002 -0.00004 -0.00001 -0.00011 -0.00003 -0.00003 -0.00006 -0.00003 -0.00013 -0.00003 -0.00001 0.00002 0.00004 -0.00005 0.00002 -0.00001 -0.00004 0.00004 -0.00002 -0.00001 0.00003 0.00002 0.00001 -0.00003 -0.00003 0.00005 -0.00003 -0.00004 0.00002 0.00002 -0.00002 -0.00003 0.00004 0.00002 0.00004 -0.00006 0.00010 -0.00008 -0.00002 0.00002 0.00003 -0.00006 0.00002 0.00002 -0.00004 0.00001 0.00001 -0.00003 0.00009 0.00001 -0.00009 0.00004 0.00000 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0.00000 -0.00003 0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00006 -0.00002 -0.00002 -0.00003 -0.00002 -0.00006 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 -0.00004 -0.00010 -0.00002 0.00010 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00002 0.00007 -0.00010 0.00000 -0.00002 0.00002 0.00000 0.00006 -0.00006 -0.00007 0.00007 -0.00001 0.00001 0.00004 -0.00005 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00003 -0.00004 0.00007 -0.00003 0.00002 0.00005 -0.00007 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00004 -0.00005 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00033 -0.00037 0.00024 0.00020 0.00055 0.00023 -0.00002 -0.00034 0.00032 0.00029 -0.00053 -0.00021 -0.00079 -0.00072 -0.00016 -0.00009 0.00001 0.00005 0.00003 0.00008 -0.00002 -0.00003 -0.00005 -0.00006 0.00001 0.00005 -0.00005 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00030 -0.00014 -0.00066 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-0.00035 -0.00002 -0.00003 -0.00002 -0.00020 -0.00019 -0.00005 0.00000 0.00013 0.00018 0.00192 0.00255 0.00073 0.00135 0.00009 0.00000 0.00009 0.00000 0.00012 0.00015 0.00013 0.00016 0.00009 0.00018 -0.00023 -0.00014 0.00036 0.00091 -0.00025 0.00030 -0.00059 -0.00094 0.00002 -0.00032 0.00001 -0.00001 -0.00005 -0.00006 0.00001 -0.00001 -0.00002 -0.00004 0.00022 0.00014 -0.00033 -0.00041 -0.00032 0.00021 0.00001 0.00055 -0.00008 -0.00006 -0.00006 -0.00004 0.00002 -0.00023 0.00011 -0.00015 0.00030 0.00056 -0.00023 0.00002 2.64542 2.65526 1.92168 2.64892 2.58246 2.60671 1.96168 1.92125 2.68906 2.71068 2.68600 2.74165 2.69875 2.75681 2.72821 2.70758 2.63920 2.06896 2.73423 2.69258 2.07133 2.64475 2.06873 2.64326 2.07262 2.70322 2.65390 2.07454 2.70159 2.07044 2.07031 2.65026 2.07286 2.68491 2.06784 2.07099 1.89192 2.19722 2.19404 1.85657 2.04484 2.09848 2.13986 1.92077 2.25953 2.10289 1.83576 2.30202 2.14540 2.03940 2.15523 2.08856 1.91976 2.16741 2.19601 2.10318 2.06675 2.11326 2.04402 2.12536 2.11381 2.09710 2.11536 2.07072 2.13148 2.06293 2.08878 2.10159 2.07047 2.11113 2.11179 2.07349 2.09791 2.10529 2.10958 2.06832 2.13116 2.09102 2.06100 2.10029 2.09564 2.08726 2.09740 2.09706 2.08873 2.11685 2.06960 2.09674 2.07658 2.10268 2.10393 2.10274 2.08694 2.09350 -0.00046 3.14145 3.13952 -0.00175 0.00058 -3.14140 -3.13941 0.00180 0.00015 -3.14149 -0.00044 3.14154 0.00032 -3.14157 -3.14122 0.00008 0.00020 3.14151 -3.14135 -0.00004 -3.14144 0.00011 0.00011 -3.14153 3.14121 -0.00037 -0.00002 3.14158 -0.00012 3.14136 3.14152 -0.00018 -3.14133 0.00034 0.00021 -3.14130 -3.13952 0.00238 0.00163 -3.13967 0.00006 3.14147 -3.14142 -0.00001 0.00000 -3.14154 3.14148 -0.00006 0.00001 -3.14140 3.14159 0.00018 -0.00025 -3.14155 3.14105 -0.00025 3.14153 0.00032 0.00023 -3.14098 -0.00006 -3.14155 3.14145 -0.00005 0.00015 -3.14146 -3.14150 0.00008 -3.14115 0.00032 0.00016 -3.14156 -0.00010 -3.14144 3.14111 -0.00022 -0.00013 3.14148 3.14137 -0.00021 -0.00003 3.14159 -3.14149 0.00012 0.00000 3.14157 3.14133 -0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000041 0.009747 0.001757 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.082694e-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 1 1 1 2 2 3 3 3 4 4 5 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 5 7 21 4 7 14 32 33 5 6 9 8 12 10 11 13 11 22 14 15 23 16 24 17 25 18 19 26 17 27 28 20 29 20 30 31 1.3999 1.4051 1.017 1.4016 1.3665 1.3795 1.0379 1.0168 1.4229 1.4345 1.4215 1.4506 1.4282 1.459 1.4439 1.4329 1.3965 1.0949 1.4466 1.425 1.0961 1.3996 1.0947 1.3988 1.0968 1.4305 1.4044 1.0978 1.4298 1.0957 1.0956 1.4025 1.0969 1.421 1.0943 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 7 4 14 14 32 2 2 5 1 1 4 4 4 8 1 1 2 6 6 11 5 5 11 7 7 14 8 8 9 6 6 16 8 8 17 3 3 10 10 10 19 12 12 17 13 13 16 14 14 20 15 15 20 18 18 19 1 1 1 2 3 3 3 4 4 4 5 5 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 20 20 20 7 21 21 7 32 33 33 5 6 6 4 9 9 8 12 12 2 10 10 11 13 13 11 22 22 14 15 15 9 23 23 16 24 24 17 25 25 10 18 18 19 26 26 17 27 27 16 28 28 20 29 29 20 30 30 19 31 31 108.3973 125.869 125.7336 106.3734 117.1577 120.2538 122.5883 110.0556 129.4678 120.4766 105.1788 131.892 122.9292 116.8563 123.4717 119.672 109.9948 124.17 125.8352 120.5073 118.4216 121.0711 117.1122 121.7492 121.1386 120.155 121.2053 118.6396 122.1183 118.1814 119.7002 120.406 118.6226 120.9714 120.9912 118.7971 120.2117 120.6156 120.8547 118.5298 122.0989 119.7982 118.1029 120.3369 120.0821 119.581 120.1723 120.1625 119.6652 121.2732 118.5696 120.1572 118.9849 120.4785 120.5366 120.4736 119.5876 119.9388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 7 7 21 21 5 5 21 21 7 7 4 4 32 32 33 33 2 2 6 6 2 2 5 5 1 1 4 4 4 4 12 12 4 4 8 8 1 1 2 2 6 6 13 13 6 6 11 11 5 5 22 22 7 7 15 15 7 7 14 14 6 6 24 24 8 8 25 25 3 3 10 10 10 10 26 26 12 12 27 27 14 14 29 29 15 15 30 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 5 5 5 5 7 7 7 7 4 4 7 7 14 14 14 14 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 4 9 4 9 2 10 2 10 5 6 1 10 10 18 10 18 1 9 1 9 8 12 8 12 11 22 11 22 11 13 11 13 16 24 16 24 14 15 14 15 9 23 9 23 17 25 17 25 8 23 8 23 3 18 3 18 19 26 19 26 17 27 17 27 16 28 16 28 20 29 20 29 20 30 20 30 13 28 13 28 19 31 19 31 18 31 18 0.0588 180.1012 179.9912 0.0336 -0.0725 -180.0356 -180.0049 0.032 -0.0163 -180.0587 0.0539 180.0163 0.0226 -179.9621 -179.8428 0.1725 -0.0268 179.9356 -179.9889 -0.0265 -179.9355 0.0521 0.0184 -179.9941 179.9701 -0.0478 0.0189 180.0009 -0.0047 179.9883 180.0072 0.0002 -179.9824 0.0194 0.0048 -179.9934 -179.9913 -0.0098 0.0514 -179.967 -0.0021 179.9928 -179.995 0.0 -0.0066 -180.0054 179.9864 -0.0124 -0.0045 -179.9993 180.0133 0.0185 -0.0349 -180.0499 179.9831 -0.0319 180.0303 0.072 0.0122 -179.9462 -0.0036 -179.997 179.9945 0.0011 0.0079 -179.9919 -179.9933 0.0069 -179.9872 0.0104 0.0278 -179.9745 0.0128 -180.0031 179.9719 -0.0441 -0.0028 179.9971 179.9907 -0.0094 -0.0029 180.0129 -180.0005 0.0153 -0.0176 179.9665 179.9983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.20199999999988 AuxInfo=1/0/N:17,16,19,20,13,12,15,18,11,9,8,6,10,14,5,4,7,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:33NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s1s2;s6;s5;s7;s8s9;s6;s8;s3s10;s10;s12;s13s16;s14;s15;s18s19;s1;s9;s11;s12;s13;s15;s16;s17;s18;s19;s20;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.290936 0.000000 4.090405 3.107326 0.000000 2.260482 1.402285 4.294825 0.000000 1.404186 2.315617 4.803645 1.426126 0.000000 3.622002 2.568731 5.337728 1.432900 2.478166 0.000000 1.420897 1.355759 2.926497 2.205903 2.266701 3.613226 0.000000 4.173325 3.788142 6.534542 2.433263 2.795013 1.420872 4.585679 0.000000 2.579435 3.667037 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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 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 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 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AuxInfo=1/0/N:17,16,19,20,13,12,15,18,11,9,8,6,10,14,5,4,7,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:33NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s1s2;s6;s5;s7;s8s9;s6;s8;s3s10;s10;s12;s13s16;s14;s15;s18s19;s1;s9;s11;s12;s13;s15;s16;s17;s18;s19;s20;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270375 0.000000 4.287182 2.675764 0.000000 2.242179 1.401650 4.061207 0.000000 1.399855 2.314568 4.877187 1.422918 0.000000 3.609669 2.564888 4.979446 1.434522 2.480543 0.000000 1.405099 1.366473 2.883009 2.216238 2.274961 3.623813 0.000000 4.184682 3.812018 6.364486 2.458107 2.812348 1.450617 4.620061 0.000000 2.576383 3.669030 6.284393 2.498897 1.421515 2.923546 3.676569 2.485804 0.000000 2.530943 2.515996 2.455246 3.637438 3.679364 5.003658 1.458973 6.069291 5.038266 0.000000 3.765363 4.213375 6.887180 2.831880 2.404250 2.513097 4.615733 1.443885 1.396524 6.056499 0.000000 4.757689 3.115093 4.934863 2.521434 3.809437 1.428224 4.417526 2.489044 4.351095 5.620828 3.811909 0.000000 5.614352 5.030857 7.426321 3.766081 4.245204 2.477087 5.973426 1.432861 3.790673 7.403508 2.504676 2.839679 0.000000 3.830681 2.989102 1.379476 4.350227 4.776210 5.537491 2.518283 6.795368 6.189210 1.446614 7.040977 5.808448 8.012470 0.000000 2.986956 3.794288 3.736817 4.702166 4.355528 6.126575 2.512641 7.019402 5.544108 1.424957 6.748360 6.903532 8.414816 2.469659 0.000000 6.024147 4.510858 6.240245 3.788058 4.933271 2.453964 5.795832 2.855174 5.175749 7.019722 4.299051 1.399555 2.451754 7.181419 8.292644 0.000000 6.385613 5.311739 7.379457 4.277679 5.110283 2.844562 6.460882 2.464479 4.949913 7.808903 3.785935 2.454453 1.398773 8.180545 8.968734 1.429760 0.000000 5.003213 4.416783 2.444045 5.765352 6.087175 6.967970 3.812769 8.216973 7.478037 2.473000 8.407557 7.205122 9.442715 1.430493 2.812827 8.563624 9.597068 0.000000 4.391354 4.988847 4.245163 6.024404 5.756108 7.429753 3.809201 8.387894 6.945443 2.475817 8.151753 8.096643 9.768676 2.865707 1.404403 9.495471 10.257643 2.451002 0.000000 5.227479 5.229907 3.727272 6.463631 6.491909 7.784697 4.309359 8.910408 7.799056 2.850391 8.887659 8.217318 10.222141 2.469055 2.434237 9.605347 10.530435 1.402484 1.420956 0.000000 1.016992 3.245482 4.971452 3.230710 2.159210 4.551123 2.162792 4.958053 2.954218 2.844186 4.296988 5.752057 6.388362 4.270745 2.785964 6.989975 7.263786 5.245994 4.135270 5.196321 0.000000 2.934486 4.517401 7.023973 3.492367 2.203986 4.018450 4.244830 3.481505 1.094918 5.463777 2.174978 5.445995 4.678039 6.745204 5.702677 6.243546 5.922769 7.936726 7.067047 8.075352 2.932865 0.000000 4.707404 5.308780 7.983081 3.927694 3.407624 3.491348 5.661563 2.186589 2.160702 7.085650 1.096122 4.673626 2.713637 8.114454 7.690585 4.914962 4.108000 9.467498 9.094214 9.896041 5.106078 2.505849 0.000000 4.837054 2.814900 4.088374 2.753923 4.167918 2.176294 4.181322 3.473805 4.990322 5.179305 4.685866 1.094737 3.934363 5.118064 6.548310 2.175803 3.453974 6.460122 7.626744 7.577429 5.854037 6.069976 5.627504 0.000000 6.266441 5.971054 8.447597 4.639231 4.867581 3.469165 6.800150 2.184076 4.113721 8.251981 2.720389 3.936495 1.096816 8.959966 9.168725 3.448836 2.168772 10.385963 10.548889 11.094390 6.936127 4.816274 2.467355 5.031174 0.000000 2.656414 4.108491 4.636189 4.721231 4.049957 6.150493 2.742353 6.839453 5.042833 2.188717 6.349540 7.115410 8.266992 3.469116 1.097814 8.466704 8.978804 3.910442 2.151759 3.420928 2.105711 5.012276 7.201669 6.923344 8.916253 0.000000 6.923264 5.197731 6.545487 4.683550 5.919300 3.448090 6.538330 3.950771 6.249717 7.651828 5.394656 2.167136 3.438493 7.626617 8.987190 1.095664 2.188914 8.951570 10.115588 10.088704 7.913295 7.324682 5.991054 2.512127 4.346784 9.259977 0.000000 7.470413 6.390427 8.373050 5.373262 6.177064 3.940097 7.554387 3.457362 5.918888 8.894352 4.669741 3.441180 2.167235 9.226790 10.063277 2.189773 1.095597 10.635207 11.347826 11.597814 8.334843 6.839849 4.805328 4.354027 2.501173 10.071586 2.512883 0.000000 5.966154 5.077175 2.671704 6.469370 6.955678 7.557643 4.693064 8.882620 8.367545 3.463170 9.206664 7.605218 10.029207 2.179546 3.909768 8.909464 10.045516 1.096942 3.445839 2.171634 6.285599 8.896636 10.285452 6.749348 11.018659 5.007374 9.172844 11.044455 0.000000 5.037307 5.942374 5.339455 6.874289 6.434524 8.300624 4.686188 9.160680 7.507344 3.464614 8.787644 9.057334 10.567823 3.960001 2.174588 10.451294 11.143232 3.443028 1.094293 2.190135 4.582096 7.481196 9.667965 8.643325 11.289040 2.476707 11.113846 12.237841 4.350770 0.000000 6.301232 6.304716 4.606432 7.554720 7.581277 8.865001 5.405287 10.003906 8.876401 3.946316 9.979483 9.254130 11.309581 3.456764 3.429110 10.634106 11.592274 2.164684 2.185080 1.095932 6.214260 9.118910 10.982643 8.571725 12.187975 4.324893 11.076461 12.653287 2.494685 2.523916 0.000000 3.796318 1.827485 1.037872 3.145936 4.129540 3.962968 2.463357 5.367425 5.496471 2.609808 5.975732 3.904619 6.396792 2.070537 4.023269 5.226841 6.344664 3.364622 4.812024 4.537352 4.626083 6.324150 7.070414 3.097801 7.426407 4.747752 5.587699 7.345193 3.701474 5.890099 5.494333 0.000000 5.303476 3.597292 1.016770 4.945400 5.853064 5.721038 3.899635 7.145683 7.248259 3.378919 7.776577 5.463534 8.108995 2.085697 4.552521 6.675533 7.915161 2.648598 4.834398 4.043905 5.981185 8.017875 8.871695 4.500552 9.161915 5.521552 6.825563 8.852847 2.439074 5.913459 4.748278 1.802149 0.000000 0.9327990 0.1797433 0.1507038 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= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 10731 NPrTT= 55737 LenC2= 9352 LenP2D= 30594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.12D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 33 MxSgA2= 33. 1 Closed 1 0 1 -818.524559851580 -818.580160484678 -0.055600633098 -818.726600754971 -0.146440270292 -818.264087292917 0.462513462054 -818.766396296273 -0.502309003356 -818.808948373826 -0.042552077553 -818.810405763515 -0.001457389688 -818.810497654174 -0.000091890659 -818.810508738153 -0.000011083979 -818.810512629452 -0.000003891299 -818.810588090584 -0.000075461132 -818.810588285423 -0.000000194838 -818.810588234737 0.000000050685 -818.810588347919 -0.000000113182 -818.810588351063 -0.000000003144 -818.810588351175 -0.000000000112 -818.810588351179 -0.000000000004 -818.810588351180 -0.000000000001 -818.810588351 18 8.152811003772e+02 -4.628931927664e+03 1.632221943218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.24486930e-01 5.11304100e-01 -4.27957339e-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 7 7 7 6 6 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 0.016263883 -0.025021865 0.009912268 -0.004912909 -0.003029862 -0.004252789 0.003722368 0.001910675 0.008438827 -0.005638288 0.008100666 -0.002559473 -0.001398213 0.000023028 0.001205501 -0.015955745 -0.007034294 0.002064899 0.009153740 0.008392892 -0.004729108 0.008393582 0.014474198 -0.004049783 -0.023419143 0.004583651 -0.001073978 0.004102219 -0.001488018 0.001450404 0.020997697 -0.009139836 0.002178593 -0.014601336 -0.000593172 0.000227358 -0.000465278 0.010640992 -0.002968450 0.001166462 -0.010568342 -0.010382242 0.004465385 0.007099237 0.000206917 0.009624968 -0.008036802 0.002130706 0.009090530 -0.009892317 0.002650866 0.006771639 -0.003942699 -0.003286013 -0.010059496 0.006136697 0.004863656 -0.012010898 0.002520634 0.004440693 -0.009940332 0.010493379 -0.003817655 0.000763319 0.006624166 -0.001781823 0.002802219 0.002847280 -0.000832912 -0.001603118 -0.001271173 0.000438669 0.003782414 0.003484613 -0.000982176 0.002260704 0.002254629 0.002176592 0.000483275 -0.004595610 0.001316644 0.004809161 -0.000668610 0.000161567 -0.001869134 -0.005020400 -0.003476068 -0.002909957 0.003793458 0.003171552 -0.003420191 -0.000877042 0.000176162 0.007704116 0.004935440 0.002041625 -0.008153643 -0.007135593 -0.005061028 0.025021865 0.007260168 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -818.827061112941 -818.827075518665 -0.000014405725 -818.827074175630 0.000001343036 -818.827075798900 -0.000001623270 -818.827075831743 -0.000000032843 -818.827075838203 -0.000000006461 -818.827075838736 -0.000000000533 -818.827075838755 -0.000000000019 -818.827075838742 0.000000000013 -818.827075839 9 8.146904413645e+02 -4.622743436873e+03 1.629440002904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 -14.056460 -13.994624 -13.990806 -9.976587 -9.952446 -9.948142 -9.930030 -9.918259 -9.917082 -9.915825 -9.914985 -9.910707 -9.909033 -9.905276 -9.903818 -9.903648 -9.902783 -9.900892 -9.898824 -9.896067 -0.940537 -0.837634 -0.810022 -0.788616 -0.761311 -0.743249 -0.706661 -0.684901 -0.669705 -0.658764 -0.643386 -0.583285 -0.574785 -0.572024 -0.551170 -0.533788 -0.530427 -0.497753 -0.479452 -0.467675 -0.459031 -0.445975 -0.436632 -0.417933 -0.405751 -0.403134 -0.389688 -0.385301 -0.382405 -0.375996 -0.370743 -0.367168 -0.347000 -0.343241 -0.331181 -0.319794 -0.308529 -0.302607 -0.296123 -0.288103 -0.273596 -0.267377 -0.249268 -0.233202 -0.222009 -0.208033 -0.188158 -0.164549 -0.073605 -0.054030 -0.033013 -0.017427 0.000365 0.029037 0.038294 0.058952 0.082400 0.100012 0.103786 0.107374 0.119817 0.123337 0.127904 0.133229 0.138212 0.142459 0.144094 0.149461 0.159318 0.168595 0.176485 0.188961 0.197156 0.201095 0.209950 0.214312 0.226917 0.231403 0.236237 0.239765 0.251414 0.256367 0.257568 0.266520 0.273136 0.276635 0.284915 0.294260 0.297014 0.305957 0.308434 0.322064 0.325086 0.334275 0.335571 0.341104 0.346799 0.354499 0.362259 0.364108 0.369278 0.370463 0.374678 0.380879 0.384943 0.389359 0.393430 0.397964 0.402288 0.405887 0.409365 0.411701 0.422233 0.425848 0.426099 0.429725 0.430231 0.437494 0.446186 0.454507 0.465686 0.481815 0.493507 0.499783 0.500590 0.503942 0.530102 0.559038 0.559073 0.565343 0.580555 0.587456 0.600693 0.614105 0.622957 0.626460 0.629118 0.646241 0.653870 0.666715 0.679571 0.684008 0.709893 0.711737 0.737292 0.740524 0.753699 0.796380 0.815043 0.822945 0.837365 0.849325 0.880647 0.912965 0.926200 0.939782 0.954401 0.963278 0.987326 0.989244 0.997970 1.005426 1.018950 1.047952 1.066103 1.101742 1.106505 1.130570 1.137307 1.140625 1.157298 1.179071 1.194481 1.209521 1.221800 1.226254 1.250509 1.274589 1.315500 1.323607 1.393916 1.427783 1.472785 1.478413 1.486814 1.579578 22.262759 22.393986 22.477136 22.526160 22.576303 22.579417 22.584873 22.602163 22.618071 22.671529 22.678356 22.691542 22.711600 22.738554 22.766681 22.782195 22.801860 31.493447 31.522127 31.599380 22.044142 22.045848 22.045609 15.954831 15.956166 15.953251 15.951560 15.953404 15.954993 15.952908 15.953799 15.954802 15.954877 15.956163 15.954286 15.955690 15.956055 15.954368 15.954749 15.955761 1.784973 1.817610 2.012310 1.557241 1.590578 1.552354 1.615073 1.621921 1.679561 1.688251 1.728535 1.606015 1.553692 1.500144 1.504893 1.618081 1.469633 1.456174 1.390608 1.312756 1.422820 1.308713 1.392311 1.503885 1.358407 1.111212 1.399003 1.403520 1.390037 1.413860 1.385656 1.382548 0.972369 1.387585 1.048041 1.462896 1.424639 1.515286 1.429970 1.127981 1.262612 1.269492 1.190224 1.986301 1.216915 1.362598 1.319368 1.473305 1.512575 1.492745 1.499854 1.563869 1.506618 1.784981 1.363092 1.722063 1.319994 1.281494 1.225179 1.274297 1.396174 1.873303 1.223289 1.253446 1.190320 1.272418 1.865844 1.177270 1.285591 1.620952 1.762928 1.490143 1.354269 1.664553 1.308395 1.671512 1.129492 1.408000 1.252013 1.183864 1.286540 1.299992 1.263252 1.246145 1.280103 1.522928 1.758510 1.312159 1.274355 1.353148 2.312630 1.374449 1.572859 1.875899 1.430522 2.026068 1.443691 1.779639 1.486678 1.389451 2.076171 1.654064 2.150698 1.705884 1.881934 1.556519 1.495171 2.098378 1.798038 1.528659 1.919001 2.299344 2.083335 1.540946 2.024920 2.393428 1.480813 2.282735 2.164715 2.251917 2.282384 2.239575 1.503032 1.649765 2.993812 1.742206 2.266155 1.639024 2.305309 2.434636 1.749238 2.348913 2.325326 2.144984 1.868223 3.129108 2.834098 2.284012 3.253659 2.067002 2.519694 2.763582 2.806172 2.655683 2.383347 2.108744 2.307281 2.435384 2.205974 2.526441 2.860714 2.554309 2.739251 2.900249 2.900943 2.917178 2.938683 2.955313 2.904767 3.001194 2.914212 2.893083 2.854076 2.642230 2.800822 2.741734 2.857617 2.927819 2.610078 2.645104 2.646840 2.969423 2.862808 2.919593 2.746439 2.850120 2.765211 2.951497 2.740225 2.860653 3.091997 3.166788 2.916356 3.613735 3.308407 4.301631 57.411874 57.410275 57.407668 57.408920 57.401444 57.404244 57.404142 57.410378 57.405434 57.404220 57.396368 57.403398 57.397158 57.397489 57.390200 57.380746 57.380010 80.070941 80.071713 80.069257 8.146904413645D+02 PT2868.400S 2018-03-21T14:58:10.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N N N C C 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 -0.446034 -0.084382 -0.647281 -0.171114 0.252300 0.275678 0.104995 0.426634 -0.382751 0.222195 -0.436480 -0.424673 -0.445713 0.213008 -0.393441 -0.245627 -0.245995 -0.404948 -0.274199 -0.209857 0.314580 0.237395 0.239578 0.271406 0.242714 0.241613 0.232116 0.229400 0.226153 0.231042 0.227675 0.335069 0.288945 0.00000 -9.94814 -9.93003 -9.91826 -9.91708 -9.91582 -9.91498 -9.91071 -9.90903 -9.90528 -9.90382 -9.90365 -9.90278 -9.90089 -9.89882 -9.89607 -0.94054 -0.83763 -0.81002 -0.78862 -0.76131 -0.74325 -0.70666 -0.68490 -0.66971 -0.65876 -0.64339 -0.58329 -0.57479 -0.57202 -0.55117 -0.53379 -0.53043 -0.49775 -0.47945 -0.46768 -0.45903 -0.44597 -0.43663 -0.41793 -0.40575 -0.40313 -0.38969 -0.38530 -0.38241 -0.37600 -0.37074 -0.36717 -0.34700 -0.34324 -0.33118 -0.31979 -0.30853 -0.30261 -0.29612 -0.28810 -0.27360 -0.26738 -0.24927 -0.23320 -0.22201 -0.20803 -0.18816 -0.16455 -0.07360 -0.05403 -0.03301 -0.01743 0.00036 0.02904 0.03829 0.05895 0.08240 0.10001 0.10379 0.10737 0.11982 0.12334 0.12790 0.13323 0.13821 0.14246 0.14409 0.14946 0.15932 0.16860 0.17649 0.18896 0.19716 0.20110 0.20995 0.21431 0.22692 0.23140 0.23624 0.23976 0.25141 0.25637 0.25757 0.26652 0.27314 0.27664 0.28492 0.29426 0.29701 0.30596 0.30843 0.32206 0.32509 0.33428 0.33557 0.34110 0.34680 0.35450 0.36226 0.36411 0.36928 0.37046 0.37468 0.38088 0.38494 0.38936 0.39343 0.39796 0.40229 0.40589 0.40936 0.41170 0.42223 0.42585 0.42610 0.42972 0.43023 0.43749 0.44619 0.45451 0.46569 0.48181 0.49351 0.49978 0.50059 0.50394 0.53010 0.55904 0.55907 0.56534 0.58055 0.58746 0.60069 0.61410 0.62296 0.62646 0.62912 0.64624 0.65387 0.66672 0.67957 0.68401 0.70989 0.71174 0.73729 0.74052 0.75370 0.79638 0.81504 0.82295 0.83736 0.84932 0.88065 0.91296 0.92620 0.93978 0.95440 0.96328 0.98733 0.98924 0.99797 1.00543 1.01895 1.04795 1.06610 1.10174 1.10651 1.13057 1.13731 1.14063 1.15730 1.17907 1.19448 1.20952 1.22180 1.22625 1.25051 1.27459 1.31550 1.32361 1.39392 1.42778 1.47279 1.47841 1.48681 1.57958 22.26276 22.39399 22.47714 22.52616 22.57630 22.57942 22.58487 22.60216 22.61807 22.67153 22.67836 22.69154 22.71160 22.73855 22.76668 22.78219 22.80186 31.49345 31.52213 31.59938 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.15912 0.83109 0.82564 0.74389 0.97857 0.99344 1.15278 0.14015 0.16379 0.46258 1.15969 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0.91419 0.87523 0.76727 -0.07555 -0.07133 0.18055 1.17437 0.81401 0.74998 0.54091 0.92748 0.91649 0.76959 0.05099 0.12181 0.26407 1.17441 0.81413 0.75381 0.53193 0.91489 0.93579 0.75237 -0.03202 0.14829 0.25014 1.17441 0.81416 0.75333 0.53068 0.93206 0.91616 0.75862 0.12719 -0.01205 0.24987 1.17432 0.81413 0.74480 0.53636 0.89585 0.92999 0.80823 0.06036 0.17201 0.27463 1.17435 0.81419 0.74632 0.53289 0.91408 0.91804 0.79205 0.06558 0.08474 0.26072 1.17443 0.81414 0.75756 0.51833 0.93893 0.91361 0.74465 0.13207 -0.02543 0.24292 0.49205 0.19521 0.51441 0.25109 0.51546 0.24654 0.51476 0.23012 0.51654 0.24437 0.52069 0.29719 0.51632 0.25675 0.51622 0.25791 0.51508 0.27039 0.51623 0.25871 0.51618 0.26026 0.45889 0.14826 0.49739 0.21218 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 N N N C C 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 -0.451036 -0.182029 -0.693269 -0.135155 0.246487 0.273347 0.177341 0.440543 -0.383877 0.220567 -0.456193 -0.418345 -0.444589 0.288106 -0.329699 -0.243738 -0.244420 -0.410673 -0.302963 -0.211210 0.312739 0.234502 0.238006 0.255119 0.239093 0.182121 0.226936 0.225871 0.214530 0.225057 0.223555 0.392849 0.290424 0.00000 -1.97648057e-01 5.16070275e-01 1.64327382e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5024 1.3117 0.0418 1.4053 -102.3798 -91.5130 -125.8269 1.7606 -0.0653 1.0135 4.1934 15.0602 -19.2536 1.7606 -0.0653 1.0135 21.5783 -1.4834 7.8218 -14.5501 -10.7080 1.8130 3.9782 2.0218 1.7437 -0.4970 -6898.2045 -1291.3194 -140.9736 54.2735 15.8611 46.7234 -9.8271 26.2429 -25.3944 -1324.6328 -1485.1412 -323.1918 4.8418 7.5043 5.8859 0 -818.8270758 4.699E-9 7.82E-5 3.1177173,11.1968926,-14.3146099,1.3089433,-0.0485568,0.7534911 C01 [X(C17H13N3)] -0.1976481 0.5160703 0.0164327 @ 0.000004143 0.000130251 0.000082687 0.000050718 -0.000081245 0.000065311 -0.000164827 -0.000099330 -0.000021015 0.000177431 0.000011401 0.000022518 0.000063097 0.000073927 -0.000008143 -0.000145289 -0.000165633 -0.000004768 -0.000244062 0.000104359 -0.000174438 0.000123678 0.000174449 -0.000003488 -0.000132947 -0.000017945 -0.000055345 0.000045773 0.000214172 0.000045113 0.000049255 -0.000130629 -0.000009960 0.000039978 0.000098842 0.000009113 -0.000049439 -0.000020550 -0.000000925 -0.000009839 -0.000271795 0.000015026 0.000065704 -0.000107033 -0.000049425 0.000063456 0.000059682 0.000001681 -0.000069775 -0.000043990 -0.000000927 0.000016590 0.000059822 -0.000020252 -0.000049285 -0.000074658 0.000013542 0.000064810 0.000085041 0.000012558 0.000003991 -0.000105321 0.000025820 0.000056956 -0.000041466 0.000006317 -0.000044406 0.000021740 0.000000247 0.000026504 -0.000011494 0.000000991 -0.000011471 -0.000029283 0.000001433 -0.000027574 -0.000005817 0.000028435 -0.000027232 0.000025482 0.000004184 -0.000018707 0.000033890 0.000002865 -0.000027193 0.000037968 0.000003057 0.000032787 -0.000020898 -0.000010215 0.000018815 -0.000031778 -0.000012681 0.000132158 0.000053483 -0.000002984 -0.000013797 0.000074357 0.000033667 246.20199999999988 AuxInfo=1/0/N:17,16,19,20,13,12,15,18,11,9,8,6,10,14,5,4,7,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:33NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s1s2;s6;s5;s7;s8s9;s6;s8;s3s10;s10;s12;s13s16;s14;s15;s18s19;s1;s9;s11;s12;s13;s15;s16;s17;s18;s19;s20;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000278861 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H13N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 246.20199999999988 0 1 AuxInfo=1/0/N:17,16,19,20,13,12,15,18,11,9,8,6,10,14,5,4,7,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:33NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s1s2;s6;s5;s7;s8s9;s6;s8;s3s10;s10;s12;s13s16;s14;s15;s18s19;s1;s9;s11;s12;s13;s15;s16;s17;s18;s19;s20;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10415.inp" -scrdir="/scratch/" chk=000278861-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 000278861 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 14 14 14 12 12 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 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 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 2 2 2 0 0 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 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| 0.000268 0.000078 0.005923 0.001707 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.471658e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1359.7859743070 226 532 226 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.20199999999988 AuxInfo=1/0/N:17,16,19,20,13,12,15,18,11,9,8,6,10,14,5,4,7,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:33NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s1s2;s6;s5;s7;s8s9;s6;s8;s3s10;s10;s12;s13s16;s14;s15;s18s19;s1;s9;s11;s12;s13;s15;s16;s17;s18;s19;s20;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270375 0.000000 4.287182 2.675765 0.000000 2.242179 1.401649 4.061207 0.000000 1.399855 2.314567 4.877186 1.422918 0.000000 3.609668 2.564888 4.979447 1.434522 2.480543 0.000000 1.405099 1.366473 2.883009 2.216237 2.274960 3.623813 0.000000 4.184682 3.812018 6.364486 2.458107 2.812348 1.450616 4.620061 0.000000 2.576382 3.669029 6.284393 2.498897 1.421515 2.923545 3.676568 2.485804 0.000000 2.530943 2.515996 2.455246 3.637437 3.679363 5.003658 1.458973 6.069291 5.038266 0.000000 3.765363 4.213375 6.887181 2.831881 2.404251 2.513096 4.615733 1.443885 1.396524 6.056500 0.000000 4.757688 3.115093 4.934863 2.521434 3.809437 1.428224 4.417525 2.489044 4.351095 5.620828 3.811909 0.000000 5.614351 5.030857 7.426321 3.766081 4.245204 2.477086 5.973425 1.432861 3.790673 7.403507 2.504676 2.839678 0.000000 3.830681 2.989102 1.379475 4.350227 4.776209 5.537491 2.518284 6.795368 6.189210 1.446614 7.040977 5.808448 8.012469 0.000000 2.986956 3.794288 3.736817 4.702165 4.355527 6.126575 2.512641 7.019402 5.544107 1.424957 6.748360 6.903531 8.414815 2.469658 0.000000 6.024147 4.510857 6.240245 3.788058 4.933271 2.453964 5.795832 2.855174 5.175749 7.019721 4.299051 1.399555 2.451754 7.181419 8.292644 0.000000 6.385613 5.311739 7.379457 4.277680 5.110283 2.844562 6.460882 2.464479 4.949913 7.808903 3.785935 2.454453 1.398773 8.180545 8.968734 1.429760 0.000000 5.003214 4.416784 2.444045 5.765352 6.087174 6.967970 3.812770 8.216974 7.478037 2.473000 8.407558 7.205123 9.442715 1.430493 2.812826 8.563624 9.597069 0.000000 4.391354 4.988846 4.245162 6.024403 5.756108 7.429753 3.809200 8.387893 6.945443 2.475817 8.151753 8.096642 9.768676 2.865707 1.404403 9.495470 10.257643 2.451001 0.000000 5.227479 5.229907 3.727272 6.463631 6.491908 7.784697 4.309360 8.910408 7.799056 2.850391 8.887659 8.217318 10.222141 2.469055 2.434237 9.605347 10.530435 1.402483 1.420956 0.000000 1.016992 3.245481 4.971451 3.230710 2.159210 4.551123 2.162792 4.958054 2.954219 2.844186 4.296989 5.752056 6.388361 4.270744 2.785964 6.989975 7.263786 5.245994 4.135269 5.196321 0.000000 2.934486 4.517400 7.023973 3.492367 2.203986 4.018449 4.244830 3.481505 1.094918 5.463777 2.174978 5.445994 4.678039 6.745204 5.702677 6.243546 5.922769 7.936726 7.067047 8.075352 2.932865 0.000000 4.707404 5.308780 7.983082 3.927695 3.407625 3.491348 5.661563 2.186590 2.160702 7.085650 1.096123 4.673626 2.713637 8.114454 7.690585 4.914962 4.108001 9.467498 9.094214 9.896042 5.106078 2.505849 0.000000 4.837054 2.814901 4.088374 2.753923 4.167918 2.176294 4.181322 3.473805 4.990321 5.179305 4.685866 1.094737 3.934363 5.118064 6.548310 2.175802 3.453973 6.460122 7.626744 7.577429 5.854037 6.069976 5.627505 0.000000 6.266441 5.971053 8.447597 4.639232 4.867581 3.469165 6.800150 2.184076 4.113721 8.251981 2.720389 3.936495 1.096816 8.959966 9.168725 3.448836 2.168772 10.385963 10.548889 11.094390 6.936127 4.816274 2.467356 5.031174 0.000000 2.656414 4.108491 4.636189 4.721231 4.049957 6.150493 2.742353 6.839453 5.042833 2.188717 6.349541 7.115410 8.266992 3.469116 1.097814 8.466704 8.978804 3.910442 2.151759 3.420928 2.105711 5.012276 7.201669 6.923345 8.916253 0.000000 6.923263 5.197730 6.545487 4.683550 5.919300 3.448090 6.538329 3.950771 6.249716 7.651828 5.394655 2.167136 3.438493 7.626616 8.987189 1.095664 2.188914 8.951570 10.115587 10.088703 7.913295 7.324681 5.991055 2.512126 4.346784 9.259977 0.000000 7.470412 6.390426 8.373049 5.373262 6.177063 3.940097 7.554386 3.457361 5.918887 8.894351 4.669740 3.441179 2.167235 9.226789 10.063276 2.189773 1.095596 10.635207 11.347825 11.597813 8.334842 6.839848 4.805327 4.354026 2.501172 10.071585 2.512883 0.000000 5.966154 5.077175 2.671704 6.469370 6.955677 7.557644 4.693064 8.882620 8.367545 3.463169 9.206664 7.605218 10.029206 2.179547 3.909768 8.909464 10.045516 1.096942 3.445839 2.171633 6.285599 8.896635 10.285452 6.749349 11.018659 5.007374 9.172843 11.044454 0.000000 5.037307 5.942375 5.339455 6.874289 6.434524 8.300625 4.686189 9.160680 7.507344 3.464615 8.787645 9.057334 10.567824 3.960001 2.174588 10.451295 11.143232 3.443028 1.094294 2.190136 4.582096 7.481196 9.667965 8.643326 11.289040 2.476708 11.113846 12.237841 4.350770 0.000000 6.301232 6.304716 4.606432 7.554720 7.581276 8.865001 5.405288 10.003906 8.876401 3.946316 9.979483 9.254130 11.309581 3.456764 3.429111 10.634106 11.592274 2.164683 2.185080 1.095932 6.214260 9.118910 10.982643 8.571725 12.187975 4.324894 11.076461 12.653287 2.494685 2.523916 0.000000 3.796319 1.827486 1.037872 3.145935 4.129540 3.962969 2.463358 5.367426 5.496471 2.609808 5.975733 3.904619 6.396791 2.070537 4.023269 5.226841 6.344664 3.364623 4.812024 4.537352 4.626083 6.324150 7.070415 3.097801 7.426407 4.747753 5.587699 7.345192 3.701474 5.890099 5.494333 0.000000 5.303476 3.597293 1.016771 4.945399 5.853064 5.721038 3.899635 7.145683 7.248259 3.378919 7.776577 5.463535 8.108995 2.085697 4.552521 6.675533 7.915161 2.648598 4.834397 4.043905 5.981185 8.017875 8.871696 4.500552 9.161915 5.521553 6.825563 8.852847 2.439074 5.913459 4.748278 1.802150 0.000000 C17H13N3 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 0 246.20199999999988 AuxInfo=1/0/N:17,16,19,20,13,12,15,18,11,9,8,6,10,14,5,4,7,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:33NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s1s2;s6;s5;s7;s8s9;s6;s8;s3s10;s10;s12;s13s16;s14;s15;s18s19;s1;s9;s11;s12;s13;s15;s16;s17;s18;s19;s20;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9327992 0.1797433 0.1507039 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= 10731 NPrTT= 55737 LenC2= 9352 LenP2D= 30594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.12D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 33 MxSgA2= 33. 1 Closed 1 0 1 -818.559218302316 -818.613471791453 -0.054253489137 -818.751825413815 -0.138353622362 -818.330550411374 0.421275002441 -818.785597752028 -0.455047340653 -818.825573106453 -0.039975354426 -818.826974592174 -0.001401485721 -818.827083058248 -0.000108466073 -818.827091679224 -0.000008620976 -818.827094939675 -0.000003260451 -818.827080304827 0.000014634848 -818.827080502797 -0.000000197970 -818.827080440999 0.000000061798 -818.827080559917 -0.000000118918 -818.827080563183 -0.000000003266 -818.827080563289 -0.000000000106 -818.827080563322 -0.000000000033 -818.827080563339 -0.000000000017 -818.827080563 18 8.146904038748e+02 -4.622743453943e+03 1.629439995198e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 402653184 MDV= 73478531 LenX= 73478531 LenY= 73427014 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858092. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 1.33D+03 2.40D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.66D+02 2.11D+00. 99 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 1.29D+00 1.27D-01. 99 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 6.26D-04 1.92D-03. 81 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 8.76D-08 2.47D-05. 16 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 6.22D-12 1.69D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 2.32D-15 5.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 496 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 408.260 -8.447 230.826 0.013 0.010 77.991 769.109 -27.675 547.958 0.047 0.020 117.738 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2380.100S 2018-03-21T15:08:09.000+01:00 -14.05646 -13.99463 -13.99081 -9.97659 -9.95245 -9.94814 -9.93003 -9.91826 -9.91708 -9.91583 -9.91499 -9.91071 -9.90903 -9.90528 -9.90382 -9.90365 -9.90278 -9.90089 -9.89882 -9.89607 -0.94054 -0.83763 -0.81002 -0.78862 -0.76131 -0.74325 -0.70666 -0.68490 -0.66971 -0.65876 -0.64339 -0.58329 -0.57479 -0.57203 -0.55117 -0.53379 -0.53043 -0.49775 -0.47945 -0.46768 -0.45903 -0.44598 -0.43663 -0.41793 -0.40575 -0.40314 -0.38969 -0.38530 -0.38241 -0.37600 -0.37074 -0.36717 -0.34700 -0.34324 -0.33118 -0.31979 -0.30853 -0.30261 -0.29612 -0.28810 -0.27360 -0.26738 -0.24927 -0.23320 -0.22201 -0.20803 -0.18816 -0.16455 -0.07361 -0.05403 -0.03301 -0.01743 0.00036 0.02904 0.03829 0.05895 0.08240 0.10001 0.10378 0.10737 0.11981 0.12334 0.12790 0.13323 0.13821 0.14246 0.14409 0.14946 0.15932 0.16859 0.17648 0.18896 0.19715 0.20109 0.20995 0.21431 0.22692 0.23140 0.23623 0.23976 0.25141 0.25636 0.25756 0.26651 0.27312 0.27663 0.28491 0.29425 0.29701 0.30595 0.30843 0.32206 0.32508 0.33427 0.33557 0.34110 0.34680 0.35449 0.36225 0.36411 0.36928 0.37046 0.37468 0.38088 0.38494 0.38935 0.39343 0.39796 0.40228 0.40588 0.40936 0.41170 0.42223 0.42585 0.42610 0.42972 0.43023 0.43749 0.44618 0.45451 0.46568 0.48181 0.49351 0.49978 0.50059 0.50394 0.53010 0.55904 0.55907 0.56534 0.58056 0.58746 0.60069 0.61411 0.62295 0.62646 0.62912 0.64624 0.65387 0.66672 0.67957 0.68401 0.70990 0.71174 0.73729 0.74053 0.75370 0.79638 0.81504 0.82294 0.83736 0.84933 0.88064 0.91296 0.92620 0.93978 0.95440 0.96327 0.98732 0.98924 0.99797 1.00542 1.01895 1.04794 1.06610 1.10174 1.10651 1.13057 1.13730 1.14062 1.15729 1.17907 1.19448 1.20952 1.22180 1.22625 1.25051 1.27458 1.31550 1.32360 1.39391 1.42778 1.47278 1.47841 1.48682 1.57957 22.26276 22.39398 22.47713 22.52616 22.57630 22.57942 22.58487 22.60216 22.61807 22.67153 22.67835 22.69154 22.71160 22.73855 22.76668 22.78219 22.80186 31.49345 31.52213 31.59938 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 N N N C C 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 -0.451033 -0.182012 -0.693267 -0.135139 0.246484 0.273334 0.177300 0.440546 -0.383876 0.220593 -0.456196 -0.418343 -0.444588 0.288105 -0.329715 -0.243740 -0.244418 -0.410681 -0.302961 -0.211211 0.312738 0.234506 0.238010 0.255121 0.239093 0.182127 0.226940 0.225871 0.214531 0.225055 0.223556 0.392847 0.290424 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 C C C C C C C C C C C C C C C C C -0.138294 -0.182012 -0.009996 -0.135139 0.246484 0.273334 0.177300 0.440546 -0.149371 0.220593 -0.218186 -0.163223 -0.205495 0.288105 -0.147588 -0.016801 -0.018547 -0.196150 -0.077905 0.012345 0.00000 -1.98658927e-01 5.15935335e-01 -4.03006366e-04 4.08260113e+02 -8.44743187e+00 2.30825842e+02 1.26969025e-02 9.70120470e-03 7.79905374e+01 -9.6279 -0.0009 0.0005 0.0006 4.4594 10.7950 38.1958 53.1361 89.3483 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.1850 53.1306 89.3483 122.3208 147.4545 185.1229 213.6004 249.2144 265.8151 286.0276 342.9853 374.1502 423.0190 437.2803 442.2684 465.3965 473.5921 499.4030 520.0158 537.1084 538.2215 562.1403 573.1029 583.4426 625.0993 655.5412 688.0540 708.5958 713.8200 740.7630 750.8115 754.4449 757.7347 806.9268 814.6527 829.5353 837.4961 854.5040 874.6689 885.9999 916.9998 932.1609 945.0356 965.6280 967.6231 991.6814 1008.2297 1026.4765 1037.6911 1051.3923 1079.3614 1093.0919 1143.3013 1160.6986 1171.6130 1176.1863 1199.6785 1228.2954 1241.7722 1274.8804 1279.7411 1322.3699 1325.0578 1342.2152 1377.5482 1398.4253 1401.8497 1429.4463 1438.5847 1451.8802 1457.3174 1495.8188 1522.7110 1543.3209 1563.8279 1576.8062 1600.2385 1614.4442 1630.6327 1638.7349 3108.1033 3118.7588 3119.6722 3129.0953 3132.6100 3141.9963 3149.4406 3153.5286 3164.2498 3165.9314 3211.6823 3610.7625 3629.5256 4.3064 5.2518 5.2189 4.4539 4.7307 4.5180 5.3087 4.2490 5.9131 4.6468 4.6073 4.8648 2.9651 4.6246 1.4390 2.0287 4.7367 6.7124 3.4771 5.5450 3.2072 5.9578 3.2718 1.2269 6.0079 6.4006 4.1997 3.7865 5.7291 1.7402 1.8835 6.4787 1.4221 3.0542 1.5401 5.3804 1.6707 1.1216 4.8007 1.7051 1.3882 9.2045 1.3459 1.3214 1.4056 1.3379 4.9853 2.7729 2.4275 2.4942 1.8918 2.1144 1.2754 1.3154 1.0774 1.0629 2.0771 1.7410 1.7217 1.9461 2.0535 4.0676 4.3575 1.6962 2.6775 6.1459 4.0910 2.7121 3.9555 2.6585 3.4665 3.4515 4.4777 4.5348 3.3374 5.6381 5.1681 1.9177 4.2637 6.6849 1.0872 1.0866 1.0872 1.0871 1.0885 1.0932 1.0944 1.0977 1.1001 1.0997 1.0669 1.0808 1.0871 0.0037 0.0087 0.0245 0.0393 0.0606 0.0912 0.1427 0.1555 0.2462 0.2240 0.3193 0.4012 0.3126 0.5210 0.1658 0.2589 0.6259 0.9863 0.5540 0.9425 0.5474 1.1092 0.6331 0.2461 1.3832 1.6206 1.1714 1.1202 1.7199 0.5626 0.6256 2.1727 0.4811 1.1717 0.6022 2.1814 0.6904 0.4825 2.1639 0.7886 0.6878 4.7123 0.7082 0.7260 0.7754 0.7752 2.9858 1.7214 1.5401 1.6245 1.2985 1.4885 0.9822 1.0441 0.8714 0.8664 1.7613 1.5476 1.5642 1.8636 1.9815 4.1908 4.5077 1.8004 2.9936 7.0814 4.7368 3.2651 4.8231 3.3017 4.3376 4.5500 6.1171 6.3639 4.8087 8.2592 7.7974 2.9450 6.6795 10.5770 6.1882 6.2270 6.2342 6.2713 6.2937 6.3586 6.3957 6.4315 6.4899 6.4944 6.4838 8.3020 8.4373 0.8298 1.9311 0.6690 0.1449 6.2826 1.3289 7.2291 1.9493 3.5187 0.3576 2.1875 1.3102 0.1793 3.2889 117.0883 19.6378 16.5134 1.4650 0.2055 6.2725 0.3875 0.0875 3.9268 96.7026 9.0887 2.8615 3.7402 21.5160 0.4796 64.6334 25.6947 3.9752 57.9256 1.8118 97.4712 4.4717 32.0858 79.7638 8.3925 0.9996 1.4646 1.4907 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