Gaussian 09 GINC-KIMIK2079 CBGUSER 000268570 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.13139999999987 0 1 AuxInfo=1/0/N:11,14,16,10,9,17,13,12,15,18,7,8,6,5,3,2,1,4/CRV:3.3,6.3,9.3,10.3,13.2,18.1/rA:34OOOO1NN2NNCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s5;;s9s10;s1s9;s2s10s12;s3s10;s5s7;s5s6;s6s15;s4s8s17;s9;s10;s11;s11;s12;s13;s14;s14;s1;s2;s16;s3;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5418.inp" -scrdir="/scratch/" chk=000268570.chk nprocshared=4 mem=3GB #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 000268570 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 13 14 14 15 16 17 12 27 13 28 14 30 18 9 15 16 16 17 15 31 32 18 33 34 11 12 19 11 13 14 20 21 22 13 23 24 25 26 17 29 18 1.4315 0.9796 1.4319 1.0003 1.449 0.9776 1.2332 1.4752 1.4068 1.4328 1.3353 1.4043 1.4045 1.0138 1.035 1.3846 1.0082 1.0063 1.546 1.5575 1.1223 1.5421 1.5552 1.5332 1.1172 1.1075 1.1035 1.5485 1.1105 1.1113 1.1033 1.1062 1.4128 1.0892 1.4667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 12 13 14 9 9 15 16 15 15 31 18 18 33 5 5 5 11 11 12 11 11 11 13 13 14 9 9 9 10 10 21 1 1 1 9 9 13 2 2 2 10 10 12 3 3 3 10 10 25 5 5 7 5 5 6 6 6 15 4 4 8 1 2 3 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 27 28 30 15 16 16 17 31 32 32 33 34 34 11 12 19 12 19 19 13 14 20 14 20 20 10 21 22 21 22 22 9 13 23 13 23 23 10 12 24 12 24 24 10 25 26 25 26 26 7 17 17 6 29 29 15 18 18 8 17 17 110.5874 109.7489 110.0581 126.739 126.7932 106.4141 106.6891 115.2252 111.5801 110.8339 122.0535 120.1051 117.8067 111.5809 110.2794 108.9535 105.8461 110.81 109.3258 106.6665 111.0647 110.0022 112.7698 108.246 108.0496 107.7922 109.159 111.8826 109.7288 112.3747 105.8633 107.1052 106.124 110.794 106.8153 113.8626 111.7113 112.8405 103.7529 108.7978 107.9628 111.793 111.4368 104.6991 108.8637 108.4076 111.8818 112.4706 110.2633 124.4547 105.872 129.3269 110.9072 121.6584 127.4245 110.1083 125.5827 124.3043 120.2728 121.6608 118.064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 27 27 27 28 28 28 30 30 30 15 15 15 16 16 16 9 9 16 16 9 9 15 15 17 17 16 16 31 31 32 32 33 33 34 34 5 5 5 12 12 12 19 19 19 5 5 5 11 11 11 19 19 19 13 13 13 14 14 14 20 20 20 11 11 11 14 14 14 20 20 20 11 11 11 13 13 13 20 20 20 1 1 1 9 9 9 23 23 23 5 5 7 7 6 6 15 15 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 12 12 12 13 13 13 14 14 14 9 9 9 9 9 9 15 15 15 15 16 16 16 16 16 16 17 17 15 15 15 15 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 9 13 23 10 12 24 10 25 26 11 12 19 11 12 19 7 17 7 17 6 29 6 29 5 29 15 18 5 17 5 17 4 17 4 17 10 21 22 10 21 22 10 21 22 1 13 23 1 13 23 1 13 23 9 21 22 9 21 22 9 21 22 2 12 24 2 12 24 2 12 24 3 25 26 3 25 26 3 25 26 2 10 24 2 10 24 2 10 24 6 18 6 18 4 8 4 8 104.0921 -142.0773 -20.6317 58.5122 175.1023 -66.1619 -175.4311 -55.6424 64.3203 -97.5579 145.1068 25.1115 79.4079 -37.9275 -157.9228 -8.2037 178.0132 174.329 0.5459 -178.4367 2.6281 -0.9712 -179.9065 0.9677 179.8265 -0.6107 178.6246 56.0474 -131.6914 -176.4267 -4.1656 -179.1684 1.3848 -1.3558 179.1973 -97.4789 143.39 26.5574 22.5027 -96.6284 146.539 140.9206 21.7895 -95.0431 -146.3078 100.3295 -23.4682 92.8624 -20.5003 -144.298 -26.5374 -139.9001 96.3023 -15.7288 103.0387 -139.4671 107.5175 -133.715 -16.2208 -132.9086 -14.1411 103.3531 116.8455 2.783 -120.1323 -5.3327 -119.3951 117.6895 -124.8176 121.1199 -1.7954 -177.8865 64.3666 -60.3842 -58.218 -175.9649 59.2843 61.3805 -56.3664 178.8828 137.0328 -103.0035 20.129 -108.9374 11.0263 134.1588 16.1774 136.1411 -100.7263 0.0145 -179.2326 -173.3567 7.3962 -176.5869 2.8519 2.5438 -178.0174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8875 LenP2D= 29277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.55D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00236 0.00426 0.00758 0.00787 0.00927 0.01056 0.01338 0.01397 0.01570 0.01611 0.01699 0.01735 0.01881 0.01895 0.01915 0.02454 0.02753 0.02890 0.04187 0.04371 0.04521 0.04595 0.04709 0.04885 0.05177 0.05202 0.05486 0.05691 0.05946 0.06279 0.06604 0.06769 0.06875 0.07197 0.07475 0.07934 0.10946 0.11220 0.12884 0.13431 0.14600 0.15061 0.15717 0.15940 0.15994 0.16028 0.16071 0.16709 0.17942 0.18576 0.19540 0.21130 0.23533 0.23807 0.24091 0.24819 0.25068 0.25159 0.25337 0.25547 0.26839 0.27241 0.28043 0.28578 0.31306 0.31832 0.32053 0.32452 0.32564 0.32857 0.33085 0.33287 0.33316 0.34940 0.35996 0.36535 0.37873 0.38221 0.40587 0.41519 0.41566 0.42409 0.42610 0.43972 0.45150 0.45338 0.46215 0.46695 0.47989 0.48550 0.50515 0.51451 0.52001 0.56048 0.81501 RFO step: Lambda=-4.88430104D-07. 1 2 0.00095432 0.00000081 0.00000074 0.00000022 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.78300 1.87154 2.77201 1.89667 2.81427 1.86871 2.43776 2.79192 2.64286 2.68971 2.52846 2.66917 2.60072 1.91982 1.94703 2.60780 1.92882 1.92221 2.94390 2.94212 2.09422 2.94848 2.98217 2.90484 2.08705 2.08674 2.08941 2.92595 2.09044 2.09038 2.09270 2.09256 2.66452 2.05781 2.75741 1.90741 1.85654 1.92216 2.16119 2.25934 1.86264 1.84791 2.15220 1.96984 2.12040 2.07357 2.08905 2.12034 1.98270 1.97957 1.85896 1.79743 1.93767 1.90818 1.83983 1.94885 1.92214 1.97663 1.90511 1.87140 1.85475 1.88952 1.95253 1.90950 1.96951 1.88643 1.89768 1.84528 1.94611 1.86128 1.97163 1.93560 1.99018 1.88340 1.91599 1.86128 1.92221 1.88701 1.86039 1.91434 1.91697 1.91448 1.94611 1.91092 2.20560 1.84898 2.22765 1.94286 2.11803 2.22189 1.92234 2.19840 2.16244 2.14700 2.11884 2.01735 1.31190 -2.97840 -0.87322 0.76498 2.82922 -1.40121 -3.04903 -0.97756 1.12341 -1.47439 2.76397 0.66419 1.67345 -0.37138 -2.47115 -0.03025 -3.12756 3.10630 0.00900 3.12746 -0.04231 -0.00872 3.10470 0.00449 -3.10685 0.00140 -3.13828 0.32071 -2.87467 -3.12047 -0.03266 -3.13060 0.01063 -0.01135 3.12988 -1.55008 2.68343 0.60662 0.59817 -1.45151 2.75486 2.63856 0.58889 -1.48792 -2.71884 1.58194 -0.54875 1.41401 -0.56839 -2.69908 -0.64720 -2.62960 1.52289 -0.40253 1.63380 -2.54859 1.75079 -2.49607 -0.39527 -2.45535 -0.41902 1.68178 2.12334 0.04650 -1.99700 -0.01221 -2.08905 2.15063 -2.09556 2.11078 0.06727 -3.08121 1.13060 -0.98921 -1.00755 -3.07893 1.08445 1.09505 -0.97632 -3.09613 2.44689 -1.69118 0.37553 -1.81840 0.32671 2.39342 0.33487 2.47999 -1.73649 -0.00666 3.13306 -3.10322 0.03650 3.12935 -0.01189 -0.01007 3.13187 0.00020 -0.00003 -0.00002 -0.00004 0.00001 -0.00002 0.00000 -0.00004 -0.00004 0.00003 -0.00007 0.00002 0.00015 0.00011 0.00012 0.00000 -0.00002 0.00004 0.00002 0.00000 -0.00002 0.00000 0.00007 0.00003 -0.00002 0.00000 0.00001 -0.00004 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00005 -0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00006 -0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00004 -0.00004 0.00002 0.00008 0.00000 -0.00003 0.00000 -0.00003 0.00004 0.00001 -0.00003 0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00003 -0.00001 0.00004 -0.00007 0.00001 0.00004 -0.00002 -0.00001 0.00008 -0.00002 -0.00003 -0.00004 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00003 -0.00002 -0.00004 0.00000 0.00003 0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00003 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00003 -0.00002 0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00003 -0.00004 0.00008 0.00007 -0.00004 0.00005 -0.00005 0.00004 0.00003 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00006 0.00004 0.00004 0.00001 -0.00001 -0.00001 -0.00005 -0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00003 0.00001 0.00003 0.00009 0.00000 0.00007 -0.00002 0.00019 0.00002 -0.00002 -0.00005 -0.00002 0.00001 -0.00003 0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00014 0.00009 0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00011 -0.00003 -0.00002 0.00004 0.00004 0.00000 0.00002 0.00001 -0.00002 -0.00003 0.00002 0.00002 -0.00002 -0.00004 0.00000 0.00005 -0.00021 0.00013 0.00001 -0.00006 0.00006 -0.00001 0.00003 -0.00029 -0.00003 -0.00036 0.00009 -0.00005 -0.00004 -0.00006 -0.00013 0.00003 -0.00006 0.00006 0.00017 -0.00009 0.00005 0.00006 0.00007 0.00006 -0.00014 -0.00008 -0.00004 0.00012 -0.00001 -0.00004 0.00005 0.00003 0.00015 -0.00009 -0.00007 0.00007 -0.00009 0.00007 -0.00004 0.00008 0.00000 -0.00004 -0.00009 -0.00010 0.00009 -0.00002 -0.00004 0.00012 -0.00005 -0.00020 0.00004 0.00014 -0.00003 0.00005 -0.00004 -0.00003 0.00001 0.00002 0.00001 0.00003 -0.00004 0.00074 0.00075 0.00069 -0.00001 0.00001 -0.00007 0.00059 0.00054 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0.00011 -0.00012 0.00002 0.00004 0.00006 -0.00013 0.00018 0.00007 -0.00012 -0.00009 -0.00002 -0.00001 0.00010 0.00002 -0.00012 0.00001 -0.00022 0.00017 -0.00003 0.00009 -0.00006 -0.00013 0.00002 0.00012 -0.00010 -0.00013 -0.00025 -0.00059 -0.00056 -0.00077 0.00078 0.00081 0.00077 0.00082 0.00096 0.00105 0.00104 0.00118 0.00127 -0.00007 0.00002 -0.00025 -0.00016 0.00030 -0.00073 0.00049 -0.00054 -0.00060 0.00052 0.00049 -0.00023 -0.00249 -0.00259 0.00139 0.00129 -0.00089 0.00089 -0.00104 0.00074 0.00020 0.00039 0.00025 0.00009 0.00028 0.00015 -0.00006 0.00013 -0.00001 -0.00033 -0.00031 -0.00045 -0.00018 -0.00016 -0.00031 -0.00022 -0.00020 -0.00035 0.00000 -0.00024 -0.00023 0.00007 -0.00018 -0.00017 -0.00008 -0.00033 -0.00031 -0.00017 -0.00011 -0.00001 -0.00006 0.00001 0.00010 -0.00018 -0.00012 -0.00003 0.00028 0.00015 0.00024 0.00022 0.00009 0.00018 0.00042 0.00029 0.00038 0.00011 0.00019 0.00022 0.00009 0.00018 0.00020 0.00038 0.00047 0.00049 -0.00020 0.00051 -0.00012 0.00059 0.00235 0.00060 0.00152 -0.00022 2.78334 1.87150 2.77196 1.89663 2.81430 1.86868 2.43778 2.79184 2.64281 2.68979 2.52836 2.66921 2.60085 1.91995 1.94722 2.60781 1.92879 1.92225 2.94398 2.94216 2.09419 2.94852 2.98221 2.90482 2.08701 2.08673 2.08943 2.92586 2.09038 2.09032 2.09268 2.09254 2.66456 2.05783 2.75734 1.90732 1.85640 1.92211 2.16116 2.25939 1.86262 1.84793 2.15256 1.97013 2.12081 2.07384 2.08893 2.12019 1.98262 1.97955 1.85913 1.79737 1.93779 1.90803 1.83978 1.94872 1.92210 1.97676 1.90522 1.87137 1.85474 1.88935 1.95276 1.90942 1.96945 1.88652 1.89768 1.84528 1.94588 1.86126 1.97187 1.93560 1.99029 1.88328 1.91601 1.86132 1.92227 1.88689 1.86057 1.91440 1.91685 1.91439 1.94609 1.91091 2.20570 1.84900 2.22753 1.94288 2.11781 2.22207 1.92231 2.19849 2.16239 2.14687 2.11885 2.01747 1.31180 -2.97853 -0.87347 0.76439 2.82866 -1.40197 -3.04824 -0.97675 1.12418 -1.47357 2.76493 0.66524 1.67449 -0.37019 -2.46989 -0.03032 -3.12754 3.10606 0.00884 3.12776 -0.04304 -0.00822 3.10416 0.00389 -3.10633 0.00189 -3.13851 0.31822 -2.87726 -3.11908 -0.03138 -3.13149 0.01152 -0.01239 3.13062 -1.54988 2.68382 0.60687 0.59826 -1.45122 2.75501 2.63851 0.58902 -1.48793 -2.71917 1.58164 -0.54920 1.41383 -0.56855 -2.69939 -0.64742 -2.62980 1.52254 -0.40253 1.63356 -2.54881 1.75085 -2.49625 -0.39543 -2.45543 -0.41935 1.68147 2.12318 0.04640 -1.99701 -0.01226 -2.08904 2.15073 -2.09575 2.11066 0.06725 -3.08093 1.13075 -0.98897 -1.00734 -3.07884 1.08463 1.09547 -0.97603 -3.09575 2.44699 -1.69099 0.37575 -1.81832 0.32689 2.39362 0.33525 2.48046 -1.73600 -0.00686 3.13357 -3.10333 0.03710 3.13170 -0.01129 -0.00855 3.13165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000035 0.005921 0.000954 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.146032e-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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 13 14 14 15 16 17 12 27 13 28 14 30 18 9 15 16 16 17 15 31 32 18 33 34 11 12 19 11 13 14 20 21 22 13 23 24 25 26 17 29 18 1.4727 0.9904 1.4669 1.0037 1.4892 0.9889 1.29 1.4774 1.3985 1.4233 1.338 1.4125 1.3762 1.0159 1.0303 1.38 1.0207 1.0172 1.5578 1.5569 1.1082 1.5603 1.5781 1.5372 1.1044 1.1043 1.1057 1.5483 1.1062 1.1062 1.1074 1.1073 1.41 1.0889 1.4592 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 12 13 14 9 9 15 16 15 15 31 18 18 33 5 5 5 11 11 12 11 11 11 13 13 14 9 9 9 10 10 21 1 1 1 9 9 13 2 2 2 10 10 12 3 3 3 10 10 25 5 5 7 5 5 6 6 6 15 4 4 8 1 2 3 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 27 28 30 15 16 16 17 31 32 32 33 34 34 11 12 19 12 19 19 13 14 20 14 20 20 10 21 22 21 22 22 9 13 23 13 23 23 10 12 24 12 24 24 10 25 26 25 26 26 7 17 17 6 29 29 15 18 18 8 17 17 109.2868 106.3719 110.1315 123.8271 129.4508 106.7213 105.8773 123.312 112.8636 121.4901 118.807 119.6936 121.4866 113.6002 113.421 106.5105 102.985 111.0201 109.3306 105.4146 111.6611 110.1303 113.2523 109.1547 107.2232 106.2692 108.2617 111.8719 109.4063 112.8448 108.0843 108.7293 105.7269 111.5037 106.6434 112.9661 110.9014 114.0287 107.911 109.7782 106.6436 110.1346 108.1179 106.5927 109.6835 109.8341 109.6919 111.5041 109.4877 126.3713 105.9388 127.635 111.3179 121.3542 127.3051 110.1419 125.9592 123.8987 123.0141 121.4004 115.5856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 27 27 27 28 28 28 30 30 30 15 15 15 16 16 16 9 9 16 16 9 9 15 15 17 17 16 16 31 31 32 32 33 33 34 34 5 5 5 12 12 12 19 19 19 5 5 5 11 11 11 19 19 19 13 13 13 14 14 14 20 20 20 11 11 11 14 14 14 20 20 20 11 11 11 13 13 13 20 20 20 1 1 1 9 9 9 23 23 23 5 5 7 7 6 6 15 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 12 12 12 13 13 13 14 14 14 9 9 9 9 9 9 15 15 15 15 16 16 16 16 16 16 17 17 15 15 15 15 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 9 13 23 10 12 24 10 25 26 11 12 19 11 12 19 7 17 7 17 6 29 6 29 5 29 15 18 5 17 5 17 4 17 4 17 10 21 22 10 21 22 10 21 22 1 13 23 1 13 23 1 13 23 9 21 22 9 21 22 9 21 22 2 12 24 2 12 24 2 12 24 3 25 26 3 25 26 3 25 26 2 10 24 2 10 24 2 10 24 6 18 6 18 4 8 4 75.1666 -170.6496 -50.0318 43.8301 162.1022 -80.2832 -174.6964 -56.0099 64.3667 -84.4764 158.3638 38.0555 95.8815 -21.2782 -141.5866 -1.7333 -179.1957 177.9782 0.5157 179.1902 -2.4243 -0.4993 177.8862 0.2573 -178.0093 0.08 -179.81 18.3753 -164.7063 -178.7898 -1.8714 -179.3703 0.6092 -0.6505 179.329 -88.8132 153.7491 34.7566 34.2723 -83.1653 157.8421 151.1786 33.741 -85.2516 -155.7782 90.6387 -31.4411 81.0168 -32.5663 -154.646 -37.0819 -150.665 87.2552 -23.0634 93.6098 -146.0232 100.3128 -143.014 -22.647 -140.6813 -24.0081 96.3589 121.6587 2.6645 -114.4198 -0.6996 -119.6937 123.222 -120.067 120.9388 3.8545 -176.5405 64.7785 -56.6774 -57.7286 -176.4096 62.1345 62.7417 -55.9393 -177.3952 140.1962 -96.8975 21.5162 -104.1869 18.7193 137.1331 19.1867 142.0929 -99.4934 -0.3814 179.5113 -177.8013 2.0914 179.2985 -0.6814 -0.5771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 0 240.13139999999987 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AuxInfo=1/0/N:11,14,16,10,9,17,13,12,15,18,7,8,6,5,3,2,1,4/CRV:3.3,6.3,9.3,10.3,13.2,18.1/rA:34OOOO1NN2NNCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s5;;s9s10;s1s9;s2s10s12;s3s10;s5s7;s5s6;s6s15;s4s8s17;s9;s10;s11;s11;s12;s13;s14;s14;s1;s2;s16;s3;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.570911 0.000000 5.278103 2.672557 0.000000 7.731327 7.585829 8.189848 0.000000 3.752426 3.553703 4.736195 4.263406 0.000000 5.729029 4.331332 5.411018 3.715195 2.280529 0.000000 5.240553 5.967686 6.691800 2.837525 2.476438 3.650276 0.000000 8.281260 7.196546 7.886320 2.346985 4.619547 2.886344 4.430610 0.000000 2.462774 3.342729 4.553358 5.436815 1.477419 3.716573 3.039678 6.069105 0.000000 3.250862 2.554871 2.426563 7.119117 3.268326 4.894647 4.980491 7.424319 2.494635 0.000000 3.041706 3.589089 3.835980 6.086027 2.540184 4.587655 3.649620 6.823401 1.557843 1.560266 0.000000 1.472702 2.438466 4.321994 6.734418 2.536788 4.350000 4.513087 7.023811 1.556902 2.507480 2.437372 0.000000 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0.000000 3.589543 3.274804 2.648079 8.073473 4.315873 5.993672 5.820411 8.478116 3.370488 1.104419 2.200060 3.250191 2.203153 2.141960 5.371058 4.833555 6.274743 7.592624 4.145467 0.000000 2.888543 4.334622 4.566169 6.771791 3.421394 5.592065 4.117276 7.738502 2.173562 2.190606 1.104256 2.846354 3.017520 3.424277 4.136720 4.545779 5.391685 6.592412 2.379498 2.347416 0.000000 4.108182 4.295509 4.081874 5.498513 2.676384 4.475542 3.239690 6.365359 2.220973 2.235274 1.105667 3.408548 3.424451 2.632522 3.100389 3.694862 4.177705 5.275359 2.747929 2.821816 1.788821 0.000000 2.141707 2.454260 4.808755 6.706603 2.674658 4.026226 4.802837 6.734951 2.234201 3.399370 3.406625 1.106213 2.200727 4.263524 3.953646 2.796119 4.584945 5.995366 2.752586 4.215627 3.912636 4.262627 0.000000 2.364929 2.115070 3.375448 8.553439 4.312652 5.861658 6.344423 8.666566 3.331170 2.217168 3.204169 2.164773 1.106179 3.356111 5.657714 4.533657 6.444596 7.893612 4.071472 2.322317 3.403467 4.207912 2.786032 0.000000 5.384294 3.886503 2.134288 7.002649 4.152153 5.132967 5.419816 7.183224 3.992573 2.176341 2.843020 4.481378 3.553125 1.107408 4.837270 4.383048 5.375591 6.470956 4.909550 2.444091 3.564609 2.551067 5.213145 4.215334 0.000000 4.866051 2.730291 2.136146 6.054451 2.921993 3.501503 4.741741 5.857038 3.220158 2.199322 2.805023 3.604572 2.890004 1.107337 3.776348 2.724865 4.050985 5.277782 4.275567 3.082039 3.847600 2.735062 4.017975 3.854283 1.808515 0.000000 0.990378 4.297493 6.171602 7.614999 3.931207 5.873799 5.145972 8.267796 2.762415 4.110798 3.641299 2.028102 3.281867 5.470857 4.904747 4.720202 5.969126 7.259764 2.479370 4.516695 3.446768 4.621032 2.358072 3.314967 6.179718 5.551830 0.000000 4.339770 1.003675 1.832585 8.015128 4.157991 4.767988 6.496002 7.542950 3.996355 2.593402 3.900186 3.279191 1.997273 2.400588 5.437736 3.668582 5.720136 7.098184 5.058536 3.147686 4.664211 4.473595 3.436999 2.486824 3.458866 2.519509 5.149598 0.000000 4.273923 2.208668 3.922019 5.655713 2.196503 2.177644 4.589889 5.058406 2.936624 3.503617 3.753188 2.816241 2.917257 3.395308 3.297176 1.088946 3.260887 4.639703 3.836730 4.560893 4.730684 4.107046 2.430266 3.917765 4.338068 2.608813 4.644228 2.793081 0.000000 6.226236 3.409908 0.988879 8.370048 5.284676 5.621931 7.153967 7.897956 5.306894 3.301888 4.588733 5.193056 3.868785 2.051696 6.219614 4.883395 6.385891 7.534677 6.386978 3.528253 5.374033 4.651075 5.604077 4.348520 2.391286 2.444114 7.096790 2.509430 4.362378 0.000000 4.857305 6.024389 6.628426 3.767763 2.794896 4.417324 1.015927 5.421719 2.846230 4.682367 3.200126 4.356858 5.249762 5.188904 2.112317 4.118455 3.407270 4.061331 2.363672 5.382464 3.432415 2.815623 4.847188 6.064988 5.242572 4.851653 4.787337 6.536082 4.986652 7.168135 0.000000 6.252956 6.856962 7.492111 2.057087 3.331348 3.992991 1.030321 4.042232 4.055127 5.921219 4.616701 5.509129 6.404412 6.081106 2.014319 4.256757 2.643062 2.672383 3.733429 6.762244 5.081665 4.083729 5.724533 7.349547 6.135673 5.463001 6.111880 7.354831 5.307814 7.868683 1.785271 0.000000 8.132073 6.680328 7.443607 3.245575 4.551525 2.472400 4.897597 1.020689 6.028894 7.213494 6.812903 6.796692 7.238235 6.620526 3.947062 3.809849 2.537283 2.074515 6.427486 8.287163 7.795106 6.453540 6.415113 8.319769 7.001450 5.527897 8.175291 6.996172 4.535977 7.416688 5.862023 4.695584 0.000000 9.237593 8.210036 8.823979 2.594316 5.579330 3.902947 5.107769 1.017189 7.007908 8.383234 7.732477 8.009020 8.580086 7.837535 4.588994 5.194510 3.340473 2.080800 7.203492 9.422104 8.618406 7.212008 7.723036 9.672764 8.043785 6.794130 9.189056 8.538855 6.073067 8.790239 6.097365 4.552567 1.777925 0.000000 0.7302950 0.2460078 0.2205414 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= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8909 LenP2D= 29434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.52D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -909.084170151336 -909.022335201216 0.061834950121 -909.350079257398 -0.327744056182 -909.319039254009 0.031040003389 -909.418573513229 -0.099534259220 -909.438717425843 -0.020143912614 -909.439609451884 -0.000892026041 -909.439858478288 -0.000249026404 -909.439870191503 -0.000011713215 -909.439708040518 0.000162150985 -909.439708688151 -0.000000647633 -909.439708696842 -0.000000008691 -909.439708906661 -0.000000209820 -909.439708923609 -0.000000016948 -909.439708925311 -0.000000001702 -909.439708925417 -0.000000000106 -909.439708925436 -0.000000000019 -909.439708925427 0.000000000009 -909.439708925 18 9.058715712494e+02 -4.967342798729e+03 1.732734932069e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.50524555e+00 -1.84911865e-01 -6.98223989e-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 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013379505 0.024196572 0.006777898 0.000041865 -0.028375027 0.016884206 0.019996906 -0.007936974 0.008513744 -0.035772971 0.054483939 -0.030952582 -0.010606260 -0.008894812 0.001596158 -0.001692550 -0.006946731 0.002236161 -0.003128650 -0.009585144 -0.002895991 0.010004035 -0.002740132 0.004202689 -0.012488920 -0.001412272 0.001805295 0.007701098 0.004602938 -0.011878931 0.002300170 0.013012750 -0.008637894 0.003281521 0.002019196 -0.007582027 -0.001167231 0.000144952 0.004152903 -0.003322064 0.003574768 0.001479393 0.000083869 0.001748840 0.002412184 -0.002127837 0.011869277 -0.004672511 0.003217350 0.000111169 0.002530013 0.024340230 -0.043477491 0.024382604 0.000371737 -0.011931123 0.002457753 -0.006288626 -0.005337640 0.000609406 -0.000204959 -0.000454957 0.002002587 -0.002309948 -0.001309904 0.000414956 0.000989503 -0.003245693 -0.006163496 -0.005422863 0.004790894 -0.002926983 -0.003530263 0.004363430 -0.003408325 -0.003978870 0.004369564 -0.002962469 -0.003213604 0.004650118 0.004067553 -0.002692802 0.004016719 -0.003781465 -0.000276766 0.000688280 0.001432511 0.002772695 -0.009783438 -0.002788732 0.008447863 0.008887284 -0.004541843 0.001492235 -0.004408116 0.005210559 0.010244504 -0.004509677 0.004544210 -0.010439902 0.002818442 -0.004519535 0.054483939 0.011408520 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -909.459122977047 -909.459147778958 -0.000024801911 -909.459147688073 0.000000090885 -909.459147979001 -0.000000290928 -909.459148006285 -0.000000027284 -909.459148010644 -0.000000004358 -909.459148010987 -0.000000000344 -909.459148010999 -0.000000000012 -909.459148010984 0.000000000015 -909.459148011 9 9.053588496327e+02 -4.968904422135e+03 1.733656930280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 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 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 -18.793682 -18.780540 -18.751859 -18.714003 -14.056962 -14.013009 -13.998407 -13.985750 -9.987288 -9.977628 -9.969334 -9.967891 -9.965594 -9.956444 -9.939812 -9.924208 -9.921087 -9.907266 -0.957732 -0.951076 -0.940328 -0.920339 -0.917203 -0.841443 -0.818468 -0.804506 -0.761303 -0.694901 -0.668617 -0.659981 -0.619539 -0.580522 -0.568222 -0.534422 -0.520219 -0.514552 -0.497850 -0.484459 -0.477023 -0.470999 -0.470784 -0.454989 -0.434062 -0.423837 -0.415382 -0.407599 -0.393920 -0.389681 -0.375258 -0.356134 -0.353050 -0.345150 -0.340127 -0.335172 -0.330947 -0.320941 -0.305531 -0.300922 -0.284501 -0.281554 -0.247688 -0.244565 -0.227270 -0.221253 -0.215738 -0.208478 -0.191993 -0.166131 -0.028303 -0.009230 0.004522 0.015135 0.042450 0.054455 0.073495 0.083678 0.087491 0.094745 0.099902 0.101235 0.112267 0.116570 0.120604 0.130184 0.132419 0.139925 0.145508 0.148430 0.150290 0.158286 0.167157 0.173752 0.183670 0.190879 0.206724 0.211451 0.218124 0.224095 0.233006 0.257830 0.269043 0.276594 0.280743 0.282995 0.285036 0.292517 0.303128 0.318312 0.324924 0.338575 0.345519 0.351113 0.360303 0.370953 0.372474 0.378315 0.385351 0.390832 0.399291 0.402413 0.411493 0.424360 0.434156 0.439225 0.448039 0.459246 0.468450 0.479946 0.489121 0.503487 0.508068 0.512284 0.525486 0.534925 0.541012 0.549797 0.563853 0.570162 0.588639 0.608300 0.630951 0.634143 0.654950 0.662992 0.689570 0.705237 0.744598 0.749593 0.762487 0.778718 0.805464 0.810459 0.833646 0.841926 0.850001 0.856528 0.867851 0.871374 0.919549 0.922139 0.933533 0.952190 0.957507 0.967522 0.980317 0.988761 0.994089 1.023778 1.028077 1.052314 1.070410 1.072751 1.078655 1.095245 1.117301 1.128319 1.152820 1.159670 1.182424 1.217469 1.226853 1.274015 1.288679 1.329666 1.353315 1.378609 1.436004 1.488708 1.507809 1.562151 1.632555 1.696331 1.766474 1.816080 22.349311 22.426799 22.492862 22.528701 22.578413 22.601081 22.621372 22.637817 22.672285 22.720981 31.465408 31.474642 31.525625 31.575542 41.450925 41.522913 41.554267 41.575111 29.119160 29.117916 29.117724 29.118592 22.044750 22.046456 22.045906 22.047118 15.957928 15.955833 15.958546 15.958191 15.959296 15.959254 15.955039 15.957324 15.956661 15.952226 2.463762 2.429251 1.917424 2.575075 2.429974 1.925317 1.939115 2.101712 1.708086 1.685693 1.818614 1.632639 1.609303 1.710324 1.604400 1.446375 1.595920 1.680595 1.450904 1.554742 1.396562 1.458771 1.277632 1.493415 1.531243 1.350597 1.650961 1.375380 1.445999 1.496262 1.600629 1.560458 1.525208 1.510698 1.598337 1.475158 2.255071 1.511417 1.758150 2.070165 1.466781 2.029842 2.167282 2.162185 1.876524 1.952873 2.192741 2.000177 2.377442 1.604319 2.025217 1.821937 1.616143 1.648827 1.325468 1.545984 1.541004 1.634515 1.562551 1.903246 1.711471 1.293788 1.540472 1.716007 1.287522 1.818255 1.620226 1.505886 1.634312 1.696756 1.729304 1.557133 1.821481 1.790564 1.905692 1.607867 1.771152 1.874875 1.629516 1.985656 1.689210 1.643565 1.509925 1.857597 1.527653 1.573277 1.523825 1.556532 1.751642 1.727107 1.648143 1.771935 1.849782 1.981343 2.044789 1.766473 2.167427 1.834263 1.719101 2.190515 2.018929 2.493524 2.231301 2.221921 2.233007 1.836889 1.956654 2.273729 2.053050 2.689211 2.349893 2.203695 2.434854 2.086805 2.260355 2.459275 2.153218 2.060277 2.304949 1.927473 2.338194 2.263865 2.520339 2.471158 2.355177 2.386671 2.309289 2.421294 2.478070 2.490781 2.724591 2.654695 2.703393 2.613921 2.807265 2.909578 3.115120 2.806110 2.893993 2.806493 2.877442 2.877889 2.909104 2.875272 2.867897 2.892734 3.013073 2.801601 2.896517 2.813628 2.911346 2.896646 2.854425 2.913316 2.981025 3.011261 2.947749 2.740169 2.774837 2.773932 2.665590 2.869512 2.859319 2.952451 3.171161 3.134643 3.112325 3.238420 3.487763 3.740282 3.636765 4.189617 4.545894 5.135243 4.775561 5.022499 57.409958 57.417881 57.405240 57.402960 57.398825 57.410578 57.393670 57.383022 57.376668 57.395974 80.073342 80.073599 80.069660 80.069321 105.851161 105.845864 105.846204 105.845008 9.053588496327D+02 PT4314.500S Thu Mar 1 09:49:00 2018 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 O O O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.445616 -0.469393 -0.474519 -0.297158 -0.185640 -0.098195 -0.607715 -0.629263 -0.154743 -0.084297 -0.505933 -0.192517 -0.132851 -0.438878 0.192619 -0.281670 -0.101358 0.183850 0.275743 0.259654 0.239990 0.237023 0.274668 0.252441 0.216974 0.250587 0.353221 0.373936 0.329403 0.360857 0.292935 0.352514 0.333417 0.319913 0.00000 -14.01301 -13.99841 -13.98575 -9.98729 -9.97763 -9.96933 -9.96789 -9.96559 -9.95644 -9.93981 -9.92421 -9.92109 -9.90727 -0.95773 -0.95108 -0.94033 -0.92034 -0.91720 -0.84144 -0.81847 -0.80451 -0.76130 -0.69490 -0.66862 -0.65998 -0.61954 -0.58052 -0.56822 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13236 0.85942 0.94529 0.92686 1.15296 0.99715 1.28437 0.41807 0.26274 0.46933 1.13231 0.85950 0.93889 0.92254 1.26302 0.97347 1.21346 0.47488 0.23866 0.46322 1.13233 0.85955 0.93912 0.92056 1.16782 1.02516 1.24731 0.44010 0.26724 0.48901 1.13248 0.85928 0.96425 0.86913 1.20983 1.11815 1.05589 0.41480 0.35774 0.36461 1.15921 0.83098 0.82829 0.70750 0.98717 1.01291 1.08494 0.13137 0.13494 0.31192 1.15980 0.83030 0.88408 0.77361 0.92382 1.07557 0.90955 0.00284 0.30398 0.24133 1.15904 0.83136 0.81607 0.74384 1.02114 1.01768 1.11845 0.24832 0.27166 0.42173 1.15911 0.83132 0.82454 0.72899 1.01256 1.00937 1.12465 0.23907 0.25754 0.43625 1.17439 0.81404 0.73493 0.58073 0.84003 0.85655 0.89126 0.05914 0.19092 0.03205 1.17434 0.81406 0.72753 0.56396 0.90079 0.85760 0.86124 0.10910 0.03356 0.06130 1.17430 0.81415 0.72329 0.66080 0.86751 0.91229 0.88016 0.12023 0.17874 0.14978 1.17446 0.81396 0.74389 0.60656 0.86083 0.75267 0.92600 0.08902 -0.00137 0.19978 1.17447 0.81401 0.74272 0.57521 0.93262 0.75653 0.84798 0.17868 0.03149 0.06535 1.17444 0.81415 0.74318 0.65573 0.81751 0.82412 0.93030 0.13953 0.10643 0.22042 1.17432 0.81415 0.76753 0.22654 0.84150 0.89334 0.83892 0.02215 0.01049 0.12770 1.17438 0.81420 0.77436 0.47431 0.93473 0.78377 0.85982 0.15499 0.13403 0.20335 1.17416 0.81411 0.74464 0.40144 0.90119 0.85619 0.89455 0.00490 0.13808 0.18951 1.17454 0.81403 0.79048 0.21583 0.89129 0.82082 0.77783 0.15168 0.04590 0.12687 0.51516 0.23703 0.51647 0.22609 0.51211 0.24597 0.51239 0.25024 0.51298 0.21879 0.51486 0.23983 0.51627 0.26663 0.51299 0.22939 0.48796 0.16864 0.46202 0.15977 0.50164 0.15511 0.48415 0.14907 0.49515 0.19697 0.46407 0.16178 0.48390 0.17306 0.49033 0.18745 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 O O O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.448559 -0.479941 -0.488195 -0.346158 -0.189241 -0.104884 -0.649297 -0.623391 -0.174030 -0.103478 -0.481235 -0.165802 -0.119050 -0.425815 0.283353 -0.307947 -0.118773 0.190731 0.247816 0.257439 0.241917 0.237367 0.268229 0.245308 0.217094 0.257620 0.343399 0.378214 0.343242 0.366781 0.307880 0.374148 0.343042 0.322212 0.00000 1.29711259e+00 3.34652033e-01 -8.93327740e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2969 0.8506 -2.2706 4.0925 -122.1789 -88.7426 -106.1221 0.2307 -13.2940 5.3783 -16.4977 16.9385 -0.4409 0.2307 -13.2940 5.3783 -51.4754 4.1534 -0.1541 -25.1797 -69.7328 1.9743 -3.2906 22.9043 -10.4548 14.1955 -4612.6062 -1036.9695 -734.9590 10.0220 -398.7251 -262.6691 6.2020 -250.3291 -15.3215 -754.2557 -942.9847 -274.1461 -6.2534 -94.4203 -92.0745 0 -909.459148 6.057E-9 5.886E-5 -12.2656173,12.5933923,-0.327775,0.171492,-9.8837877,3.9986447 C01 [X(C10H16N4O4)] 1.2971126 0.334652 -0.8933277 @ 0.000071002 0.000220642 0.000026997 -0.000030600 0.000022990 0.000054080 -0.000008985 -0.000064553 0.000007176 0.000030570 -0.000055165 -0.000117204 0.000046892 0.000019456 -0.000095778 0.000108880 0.000016523 -0.000062305 0.000014010 -0.000030682 -0.000095135 0.000103252 0.000010016 -0.000032763 -0.000041187 0.000025172 -0.000016103 0.000051613 0.000000865 0.000004001 -0.000038188 -0.000022154 -0.000039000 -0.000087557 -0.000204540 0.000000501 -0.000022506 -0.000027781 0.000007569 0.000010924 0.000006389 -0.000024680 0.000101291 -0.000107332 0.000111792 -0.000135777 -0.000047965 0.000101419 -0.000049728 -0.000012030 -0.000024843 -0.000045845 0.000109520 0.000158109 0.000030509 -0.000014002 0.000023296 -0.000017704 -0.000014667 -0.000005371 0.000013496 -0.000000945 0.000020860 0.000020353 -0.000022529 -0.000018784 0.000026954 0.000028726 -0.000001815 -0.000032228 0.000009571 0.000018578 -0.000005203 -0.000000694 0.000014374 0.000021632 -0.000005179 0.000000655 0.000009275 -0.000042633 0.000014372 -0.000030408 0.000031224 0.000015998 0.000027085 0.000023602 0.000005982 0.000010853 0.000019354 -0.000001020 0.000072804 0.000100778 -0.000019466 -0.000135097 0.000041947 0.000003255 -0.000054339 -0.000011335 -0.000016960 -0.000036044 -0.000002591 -0.000017785 240.13139999999987 AuxInfo=1/0/N:11,14,16,10,9,17,13,12,15,18,7,8,6,5,3,2,1,4/CRV:3.3,6.3,9.3,10.3,13.2,18.1/rA:34OOOO1NN2NNCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s5;;s9s10;s1s9;s2s10s12;s3s10;s5s7;s5s6;s6s15;s4s8s17;s9;s10;s11;s11;s12;s13;s14;s14;s1;s2;s16;s3;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000268570 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H16N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.13139999999987 0 1 AuxInfo=1/0/N:11,14,16,10,9,17,13,12,15,18,7,8,6,5,3,2,1,4/CRV:3.3,6.3,9.3,10.3,13.2,18.1/rA:34OOOO1NN2NNCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s5;;s9s10;s1s9;s2s10s12;s3s10;s5s7;s5s6;s6s15;s4s8s17;s9;s10;s11;s11;s12;s13;s14;s14;s1;s2;s16;s3;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6267.inp" -scrdir="/scratch/" chk=000268570-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 000268570 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000515 0.000107 0.091936 0.029609 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.959589e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1420.4295222223 212 496 212 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 34 34 34 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 0 240.13139999999987 AuxInfo=1/0/N:11,14,16,10,9,17,13,12,15,18,7,8,6,5,3,2,1,4/CRV:3.3,6.3,9.3,10.3,13.2,18.1/rA:34OOOO1NN2NNCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s5;;s9s10;s1s9;s2s10s12;s3s10;s5s7;s5s6;s6s15;s4s8s17;s9;s10;s11;s11;s12;s13;s14;s14;s1;s2;s16;s3;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.570911 0.000000 5.278102 2.672557 0.000000 7.731327 7.585829 8.189847 0.000000 3.752426 3.553703 4.736195 4.263406 0.000000 5.729029 4.331332 5.411017 3.715195 2.280529 0.000000 5.240553 5.967686 6.691799 2.837525 2.476438 3.650276 0.000000 8.281260 7.196546 7.886320 2.346985 4.619547 2.886344 4.430610 0.000000 2.462774 3.342729 4.553358 5.436814 1.477419 3.716574 3.039678 6.069105 0.000000 3.250861 2.554871 2.426563 7.119116 3.268327 4.894646 4.980491 7.424319 2.494635 0.000000 3.041706 3.589089 3.835979 6.086027 2.540185 4.587655 3.649620 6.823401 1.557843 1.560266 0.000000 1.472702 2.438467 4.321994 6.734417 2.536788 4.350000 4.513087 7.023812 1.556902 2.507479 2.437371 0.000000 2.408808 1.466885 2.934967 7.506827 3.283174 4.785259 5.424892 7.575156 2.490419 1.578098 2.496752 1.548344 0.000000 4.660157 2.783247 1.489245 6.913172 3.566878 4.541236 5.284753 6.909145 3.408355 1.537172 2.562793 3.630375 2.601657 0.000000 4.883791 4.907787 5.797225 2.918511 1.398539 2.314034 1.376243 3.729119 2.537553 4.380574 3.370579 3.839397 4.638814 4.503333 0.000000 4.475093 3.117029 4.482383 4.579493 1.423333 1.338004 3.604407 4.179009 2.623171 3.730115 3.549714 3.053968 3.466068 3.625261 2.264341 0.000000 5.935922 5.259273 6.136502 2.398892 2.242111 1.412463 2.500403 2.402646 3.670820 5.218229 4.499252 4.718814 5.367445 5.000809 1.410004 2.195305 0.000000 7.301801 6.686142 7.393282 1.290005 3.651512 2.558257 3.066874 1.379988 5.016829 6.567064 5.758996 6.144881 6.814764 6.242602 2.532234 3.610581 1.459157 0.000000 2.540764 4.348065 5.622240 5.361604 2.083630 4.296014 2.727867 6.329770 1.108213 3.428168 2.212134 2.189599 3.406282 4.441496 2.672884 3.382226 3.965456 5.158324 0.000000 3.589543 3.274803 2.648079 8.073472 4.315874 5.993672 5.820411 8.478116 3.370488 1.104420 2.200060 3.250191 2.203153 2.141959 5.371059 4.833555 6.274744 7.592624 4.145467 0.000000 2.888543 4.334622 4.566169 6.771791 3.421395 5.592065 4.117277 7.738503 2.173562 2.190606 1.104257 2.846354 3.017520 3.424277 4.136720 4.545779 5.391685 6.592413 2.379498 2.347416 0.000000 4.108181 4.295509 4.081874 5.498512 2.676384 4.475542 3.239690 6.365359 2.220972 2.235274 1.105667 3.408548 3.424450 2.632523 3.100389 3.694862 4.177704 5.275359 2.747929 2.821816 1.788821 0.000000 2.141707 2.454260 4.808755 6.706602 2.674658 4.026226 4.802837 6.734952 2.234202 3.399370 3.406625 1.106214 2.200727 4.263524 3.953647 2.796120 4.584945 5.995366 2.752586 4.215628 3.912637 4.262627 0.000000 2.364929 2.115070 3.375448 8.553438 4.312652 5.861658 6.344423 8.666566 3.331170 2.217168 3.204169 2.164773 1.106179 3.356109 5.657714 4.533657 6.444596 7.893612 4.071472 2.322317 3.403467 4.207911 2.786033 0.000000 5.384294 3.886503 2.134288 7.002648 4.152154 5.132967 5.419816 7.183225 3.992574 2.176341 2.843020 4.481378 3.553125 1.107409 4.837270 4.383048 5.375592 6.470956 4.909550 2.444090 3.564610 2.551067 5.213145 4.215334 0.000000 4.866051 2.730291 2.136145 6.054451 2.921994 3.501503 4.741741 5.857038 3.220159 2.199322 2.805023 3.604572 2.890004 1.107337 3.776348 2.724865 4.050985 5.277782 4.275568 3.082039 3.847601 2.735062 4.017976 3.854283 1.808515 0.000000 0.990378 4.297493 6.171602 7.614998 3.931206 5.873799 5.145972 8.267796 2.762415 4.110797 3.641298 2.028101 3.281867 5.470857 4.904747 4.720202 5.969126 7.259764 2.479369 4.516695 3.446768 4.621031 2.358072 3.314968 6.179718 5.551831 0.000000 4.339770 1.003675 1.832585 8.015128 4.157991 4.767988 6.496002 7.542951 3.996356 2.593401 3.900186 3.279192 1.997273 2.400587 5.437737 3.668582 5.720137 7.098185 5.058536 3.147685 4.664211 4.473595 3.436999 2.486824 3.458865 2.519510 5.149598 0.000000 4.273923 2.208669 3.922019 5.655713 2.196504 2.177643 4.589889 5.058406 2.936625 3.503617 3.753188 2.816241 2.917258 3.395308 3.297176 1.088946 3.260887 4.639704 3.836731 4.560893 4.730684 4.107046 2.430266 3.917765 4.338069 2.608814 4.644228 2.793082 0.000000 6.226236 3.409908 0.988879 8.370048 5.284676 5.621931 7.153967 7.897956 5.306894 3.301888 4.588733 5.193056 3.868786 2.051697 6.219614 4.883395 6.385891 7.534678 6.386979 3.528253 5.374033 4.651075 5.604077 4.348519 2.391286 2.444114 7.096790 2.509430 4.362378 0.000000 4.857305 6.024388 6.628425 3.767762 2.794896 4.417324 1.015927 5.421719 2.846230 4.682367 3.200126 4.356857 5.249762 5.188904 2.112318 4.118455 3.407269 4.061331 2.363672 5.382464 3.432415 2.815623 4.847188 6.064988 5.242572 4.851653 4.787336 6.536082 4.986652 7.168135 0.000000 6.252956 6.856962 7.492111 2.057086 3.331348 3.992991 1.030321 4.042232 4.055127 5.921219 4.616701 5.509129 6.404413 6.081106 2.014319 4.256757 2.643061 2.672383 3.733429 6.762244 5.081666 4.083729 5.724533 7.349547 6.135673 5.463001 6.111880 7.354831 5.307814 7.868684 1.785271 0.000000 8.132073 6.680328 7.443607 3.245575 4.551525 2.472401 4.897597 1.020689 6.028895 7.213494 6.812903 6.796693 7.238236 6.620527 3.947062 3.809849 2.537283 2.074515 6.427487 8.287163 7.795107 6.453540 6.415113 8.319769 7.001451 5.527897 8.175291 6.996173 4.535977 7.416689 5.862023 4.695584 0.000000 9.237592 8.210035 8.823978 2.594316 5.579329 3.902946 5.107769 1.017188 7.007908 8.383233 7.732477 8.009019 8.580086 7.837535 4.588993 5.194509 3.340472 2.080800 7.203492 9.422104 8.618406 7.212007 7.723035 9.672763 8.043785 6.794130 9.189055 8.538855 6.073067 8.790239 6.097365 4.552567 1.777924 0.000000 C10H16N4O4 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 0 240.13139999999987 AuxInfo=1/0/N:11,14,16,10,9,17,13,12,15,18,7,8,6,5,3,2,1,4/CRV:3.3,6.3,9.3,10.3,13.2,18.1/rA:34OOOO1NN2NNCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s5;;s9s10;s1s9;s2s10s12;s3s10;s5s7;s5s6;s6s15;s4s8s17;s9;s10;s11;s11;s12;s13;s14;s14;s1;s2;s16;s3;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7302951 0.2460078 0.2205414 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= 9870 NPrTT= 50512 LenC2= 8909 LenP2D= 29434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.52D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -909.117564339587 -909.014589438655 0.102974900932 -909.349315502816 -0.334726064161 -909.302938294414 0.046377208402 -909.418594615302 -0.115656320888 -909.458111449334 -0.039516834032 -909.458850874148 -0.000739424814 -909.459195985319 -0.000345111171 -909.459215400008 -0.000019414689 -909.459047684416 0.000167715591 -909.459047801695 -0.000000117279 -909.459048087826 -0.000000286131 -909.459048216801 -0.000000128975 -909.459048271699 -0.000000054898 -909.459048274767 -0.000000003067 -909.459048274833 -0.000000000066 -909.459048274847 -0.000000000014 -909.459048275 17 9.053594305142e+02 -4.968905207083e+03 1.733657206071e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 402653184 MDV= 147602508 LenX= 147602508 LenY= 147557123 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736084. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.79D-15 1.00D-09 XBig12= 2.78D+02 1.04D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.79D-15 1.00D-09 XBig12= 7.28D+01 1.38D+00. 102 vectors produced by pass 2 Test12= 9.79D-15 1.00D-09 XBig12= 1.91D-01 3.88D-02. 102 vectors produced by pass 3 Test12= 9.79D-15 1.00D-09 XBig12= 1.69D-04 1.15D-03. 75 vectors produced by pass 4 Test12= 9.79D-15 1.00D-09 XBig12= 2.02D-08 1.36D-05. 8 vectors produced by pass 5 Test12= 9.79D-15 1.00D-09 XBig12= 1.28D-12 1.27D-07. 2 vectors produced by pass 6 Test12= 9.79D-15 1.00D-09 XBig12= 5.89D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 493 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.648 -11.021 143.587 -3.238 -17.125 113.734 302.281 -20.668 265.654 -16.245 -63.896 205.372 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2397.900S Thu Mar 1 09:59:46 2018 -18.79369 -18.78053 -18.75185 -18.71400 -14.05694 -14.01300 -13.99841 -13.98575 -9.98729 -9.97764 -9.96932 -9.96788 -9.96559 -9.95643 -9.93979 -9.92420 -9.92108 -9.90728 -0.95773 -0.95107 -0.94033 -0.92033 -0.91720 -0.84144 -0.81846 -0.80451 -0.76130 -0.69490 -0.66862 -0.65998 -0.61954 -0.58052 -0.56822 -0.53442 -0.52022 -0.51455 -0.49785 -0.48446 -0.47702 -0.47100 -0.47078 -0.45499 -0.43406 -0.42383 -0.41538 -0.40759 -0.39392 -0.38968 -0.37526 -0.35613 -0.35305 -0.34515 -0.34013 -0.33517 -0.33095 -0.32094 -0.30553 -0.30092 -0.28450 -0.28155 -0.24769 -0.24456 -0.22727 -0.22125 -0.21574 -0.20848 -0.19200 -0.16614 -0.02831 -0.00922 0.00453 0.01514 0.04245 0.05448 0.07349 0.08369 0.08749 0.09474 0.09990 0.10124 0.11227 0.11657 0.12062 0.13018 0.13242 0.13992 0.14552 0.14844 0.15028 0.15829 0.16716 0.17375 0.18367 0.19088 0.20672 0.21145 0.21812 0.22410 0.23300 0.25781 0.26908 0.27660 0.28074 0.28299 0.28509 0.29251 0.30313 0.31834 0.32492 0.33859 0.34549 0.35112 0.36032 0.37096 0.37252 0.37829 0.38540 0.39083 0.39928 0.40243 0.41151 0.42438 0.43418 0.43924 0.44808 0.45925 0.46845 0.47994 0.48913 0.50352 0.50807 0.51228 0.52552 0.53494 0.54105 0.54984 0.56387 0.57019 0.58866 0.60831 0.63095 0.63414 0.65494 0.66300 0.68956 0.70527 0.74462 0.74959 0.76250 0.77873 0.80546 0.81043 0.83364 0.84193 0.84999 0.85651 0.86788 0.87138 0.91955 0.92214 0.93354 0.95218 0.95753 0.96751 0.98032 0.98876 0.99409 1.02380 1.02809 1.05233 1.07040 1.07276 1.07865 1.09525 1.11730 1.12834 1.15282 1.15969 1.18237 1.21744 1.22686 1.27399 1.28868 1.32963 1.35328 1.37861 1.43601 1.48870 1.50783 1.56214 1.63255 1.69636 1.76648 1.81608 22.34931 22.42681 22.49287 22.52871 22.57842 22.60109 22.62139 22.63783 22.67230 22.72097 31.46542 31.47465 31.52563 31.57554 41.45092 41.52293 41.55428 41.57511 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 O O O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.448576 -0.480036 -0.488234 -0.346152 -0.189155 -0.104989 -0.649100 -0.623380 -0.173912 -0.103472 -0.481368 -0.165848 -0.118861 -0.425612 0.282987 -0.307857 -0.118656 0.190714 0.247839 0.257393 0.241936 0.237397 0.268191 0.245266 0.217063 0.257562 0.343398 0.378196 0.343252 0.366782 0.307853 0.374129 0.343029 0.322222 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 O O O O N N N N C C C C C C C C C C -0.105178 -0.101840 -0.121453 -0.346152 -0.189155 -0.104989 0.032882 0.041870 0.073927 0.153921 -0.002035 0.102343 0.126405 0.049013 0.282987 0.035394 -0.118656 0.190714 0.00000 1.21351643e+00 -4.58372113e-02 1.05721030e+00 1.86647935e+02 -1.10213205e+01 1.43587206e+02 -3.23790561e+00 -1.71252289e+01 1.13733755e+02 -17.3847 -7.3996 -0.0008 0.0004 0.0004 6.6429 25.8812 52.8602 71.0757 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7665 52.8441 71.0672 94.2022 113.4362 123.2726 157.9047 171.4112 190.0346 194.9660 231.4299 246.1214 270.9561 284.0075 299.1735 310.0988 326.6929 348.2620 357.2084 397.5260 407.7724 429.8226 466.5033 513.0187 550.2224 551.9912 617.7622 636.1255 639.5379 661.0567 703.8740 706.1154 712.8437 714.1759 736.1101 766.4446 772.6395 799.9139 833.1867 874.3568 917.2852 935.7859 948.5062 968.3954 989.4825 995.0000 1013.4457 1048.4607 1056.0592 1074.8082 1095.2913 1133.7430 1136.5405 1168.8853 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