Gaussian 09 GINC-KIMIK2023 CBGUSER 000132426 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.1498999999999 0 1 AuxInfo=1/0/N:14,15,9,10,11,12,16,13,17,5,7,8,2,3,6,4,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2,16.2/rA:31NN2N2N2NN2NNCC3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s2;s3s5s10;s3s4s11;s1;s1;s6s7s11;s4s6s8;s9;s9;s14;s14;s14;s15;s15;s15;s5;s5;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23843.inp" -scrdir="/scratch/" chk=000132426.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000132426 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 14 14 14 15 15 15 9 14 15 10 11 12 13 13 17 12 26 27 16 17 16 28 29 17 30 31 10 18 19 12 13 16 20 21 22 23 24 25 1.4644 1.4617 1.4618 1.3419 1.3468 1.347 1.3384 1.3385 1.3463 1.4121 1.0131 1.0126 1.3453 1.3376 1.4193 1.0124 1.0126 1.4117 1.0106 1.0107 1.4902 1.1001 1.0971 1.3678 1.3964 1.3818 1.0958 1.0958 1.0961 1.097 1.0963 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 14 10 12 13 12 12 26 16 16 16 28 17 17 30 1 1 1 10 10 18 2 2 9 2 2 13 3 3 5 3 3 4 1 1 1 20 20 21 1 1 1 23 23 24 6 6 7 4 4 6 1 1 1 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 14 15 15 11 13 17 26 27 27 17 28 29 29 30 31 31 10 18 19 18 19 19 9 12 12 13 16 16 5 10 10 4 11 11 20 21 22 21 22 22 23 24 25 24 25 25 7 11 11 6 8 8 110.3801 110.385 110.531 117.2032 118.684 117.4265 116.2771 118.4819 116.9522 114.1769 117.0363 118.1958 118.479 119.4621 119.4539 121.0839 112.4319 110.1442 110.6242 108.1937 110.4343 104.7023 116.566 121.1322 122.3018 122.2683 121.7219 116.0098 118.8741 121.5831 119.5428 119.758 119.1292 121.1128 110.6021 110.5952 112.2578 106.4955 108.3207 108.3616 110.131 112.6695 112.0628 107.4008 104.7869 109.3943 117.3885 124.6528 117.9587 126.6212 116.6297 116.7489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 15 15 15 9 9 9 15 15 15 9 9 9 14 14 14 11 11 10 10 13 13 12 12 17 17 13 13 26 26 27 27 17 17 16 16 28 28 29 29 30 30 31 31 1 1 18 18 19 19 2 2 9 9 2 2 16 16 2 2 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 10 10 11 11 12 12 13 13 13 13 17 17 12 12 12 12 16 16 17 17 16 16 16 16 17 17 17 17 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 10 18 19 10 18 19 20 21 22 20 21 22 23 24 25 23 24 25 9 12 13 16 5 10 4 11 3 11 6 8 3 10 3 10 7 11 4 8 6 11 6 11 4 6 4 6 2 12 2 12 2 12 3 5 3 5 3 4 3 4 6 7 6 7 179.9969 59.251 -56.0201 57.505 -63.2409 -178.512 176.9737 59.2432 -61.9153 -60.6201 -178.3506 60.4909 173.0603 53.1736 -70.716 50.657 -69.2297 166.8807 179.9171 -0.0025 0.0017 179.9988 -179.961 -0.0099 -179.9734 0.0089 179.9942 0.0123 0.0051 -179.8531 -1.0174 179.0305 146.4366 -33.5155 -179.9957 0.0027 -0.0124 179.8457 -0.6106 179.3909 -152.3741 27.6274 179.8921 0.0195 -0.0207 -179.8932 -89.9213 89.9972 31.9397 -148.1418 145.9904 -34.091 0.0067 179.9575 -179.9082 0.0426 -0.005 179.977 179.9977 -0.0203 -179.9846 0.0137 0.0127 -179.989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7674 LenP2D= 25444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.13D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00509 0.00837 0.00881 0.01042 0.01304 0.01536 0.01537 0.01614 0.01667 0.01771 0.01937 0.02089 0.02196 0.02230 0.02296 0.02328 0.02374 0.02437 0.02469 0.02612 0.03110 0.05119 0.06739 0.07152 0.07198 0.07434 0.07533 0.07547 0.10187 0.14630 0.15450 0.15636 0.15850 0.16000 0.16000 0.16000 0.16002 0.16012 0.16032 0.16115 0.16152 0.16579 0.17847 0.18086 0.22808 0.24088 0.24657 0.24886 0.24997 0.25012 0.25034 0.25103 0.25253 0.25463 0.32049 0.33588 0.33835 0.34016 0.34089 0.34131 0.34151 0.34171 0.34297 0.34816 0.36521 0.37011 0.38754 0.41133 0.43177 0.43802 0.45375 0.45466 0.45563 0.45853 0.45867 0.46085 0.46896 0.47238 0.51809 0.53173 0.53398 0.53983 0.55589 0.56634 0.57130 0.57582 0.60603 RFO step: Lambda=-2.72466324D-06. 1 2 3 0.00214685 0.00000513 0.00000000 0.00000232 0.00000117 0.00000117 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 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 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 2.82870 2.80028 2.80434 2.53851 2.60214 2.56862 2.60844 2.60026 2.57739 2.59466 1.92618 1.96486 2.55987 2.62589 2.58647 1.92117 1.92605 2.60019 1.91964 1.92065 2.86928 2.10532 2.09685 2.77055 2.73101 2.73705 2.08652 2.08676 2.10948 2.08637 2.10810 2.08463 1.94667 1.95562 1.95226 2.05717 2.04328 2.01668 2.06045 2.02603 2.16850 2.02197 2.08977 2.05969 2.13337 2.08189 2.07101 2.13028 1.98258 1.95879 1.86107 1.88079 1.90119 1.87608 2.06718 2.09176 2.12162 2.13839 2.09478 2.04985 2.07558 2.14341 2.06418 2.07439 2.09083 2.11789 1.91265 1.91587 1.96867 1.88877 1.88652 1.88947 1.91215 1.96287 1.91547 1.89391 1.89037 1.88753 2.08944 2.11949 2.07426 2.24045 2.03633 2.00640 -2.93904 1.20515 -0.84473 1.14027 -0.99873 -3.04861 3.08158 1.00952 -1.09905 -0.99589 -3.06795 1.10667 -3.05885 1.11659 -0.98538 1.02350 -1.08425 3.09697 -3.03251 0.03250 0.01397 3.13477 -3.11874 0.02790 -3.13527 0.01889 -3.12271 0.00611 0.00205 3.13944 0.01597 -3.13045 2.91564 -0.23077 -3.13656 0.00359 -0.00698 3.13875 0.00917 -3.13101 3.12272 -0.01747 -3.13900 -0.00104 0.00280 3.14076 -2.41082 0.80873 -0.22936 2.99019 1.80095 -1.26269 -0.05638 3.09024 3.00618 -0.13039 -0.04199 3.11249 3.11988 -0.00882 -3.11821 0.02195 0.00363 -3.13940 -0.00027 -0.00007 0.00009 0.00005 -0.00016 0.00025 -0.00005 -0.00004 0.00013 0.00040 0.00003 0.00020 0.00008 0.00000 0.00023 0.00004 0.00009 -0.00015 0.00002 0.00000 0.00006 0.00003 0.00000 0.00012 0.00016 0.00012 -0.00005 0.00004 -0.00001 -0.00005 -0.00001 0.00003 -0.00014 0.00006 0.00007 0.00006 0.00003 -0.00005 -0.00008 0.00012 -0.00005 -0.00003 -0.00003 0.00007 -0.00004 0.00000 -0.00001 0.00001 0.00024 -0.00014 -0.00006 0.00000 -0.00011 0.00006 -0.00031 0.00002 0.00029 0.00000 -0.00006 0.00005 -0.00021 -0.00012 0.00033 0.00002 0.00000 -0.00002 -0.00011 0.00002 -0.00001 0.00006 0.00004 0.00000 -0.00014 0.00003 0.00003 0.00004 0.00007 -0.00003 -0.00002 -0.00007 0.00009 0.00011 -0.00008 -0.00004 0.00009 0.00002 0.00006 0.00005 -0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00004 0.00002 0.00001 -0.00006 -0.00003 -0.00004 0.00003 0.00005 0.00004 -0.00009 -0.00010 0.00001 -0.00001 0.00004 -0.00004 0.00006 -0.00005 -0.00005 0.00006 -0.00009 0.00005 0.00000 0.00007 -0.00006 0.00002 -0.00002 -0.00002 0.00007 -0.00007 0.00002 0.00002 0.00010 0.00010 -0.00008 0.00005 -0.00006 0.00006 0.00004 0.00007 0.00002 0.00005 0.00003 0.00006 0.00013 0.00005 0.00008 0.00000 0.00007 -0.00004 0.00010 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00005 -0.00023 -0.00025 -0.00015 -0.00009 -0.00008 0.00008 -0.00006 -0.00016 0.00034 -0.00012 0.00036 -0.00014 -0.00009 0.00028 0.00001 0.00008 0.00005 0.00002 -0.00003 -0.00017 -0.00001 -0.00012 0.00020 -0.00037 0.00000 -0.00005 -0.00002 -0.00007 0.00000 -0.00004 -0.00002 -0.00038 -0.00009 -0.00005 0.00005 0.00004 0.00008 0.00017 0.00037 -0.00040 -0.00012 0.00009 -0.00002 -0.00008 -0.00004 0.00007 -0.00003 0.00002 -0.00022 -0.00004 0.00026 -0.00006 0.00005 -0.00030 0.00010 0.00015 -0.00006 0.00011 -0.00006 -0.00006 -0.00023 0.00030 -0.00010 0.00012 -0.00001 0.00004 0.00014 -0.00007 -0.00011 0.00003 -0.00004 -0.00015 0.00005 0.00027 -0.00009 -0.00014 0.00006 -0.00003 0.00014 -0.00011 -0.00002 0.00001 0.00002 0.00029 0.00010 0.00020 0.00073 0.00054 0.00064 -0.00090 -0.00087 -0.00088 -0.00136 -0.00133 -0.00134 -0.00095 -0.00076 -0.00105 -0.00033 -0.00014 -0.00043 -0.00035 -0.00099 0.00076 0.00021 0.00137 -0.00004 0.00059 -0.00022 -0.00073 0.00009 0.00003 0.00035 -0.00159 -0.00024 -0.00107 0.00028 -0.00089 -0.00057 0.00022 -0.00010 0.00205 0.00174 0.00190 0.00160 -0.00044 -0.00017 -0.00003 0.00025 0.00264 0.00330 0.00257 0.00323 0.00273 0.00339 0.00068 -0.00072 0.00000 -0.00141 -0.00013 -0.00096 0.00040 -0.00043 0.00121 0.00152 0.00069 0.00100 -0.00071 0.00026 0.00054 0.00039 -0.00014 0.00047 -0.00033 -0.00005 0.00040 0.00026 0.00023 -0.00051 0.00034 0.00002 0.00003 0.00008 0.00001 -0.00037 -0.00001 0.00005 0.00031 0.00015 0.00018 -0.00048 0.00098 0.00005 -0.00004 0.00015 0.00011 -0.00010 0.00005 0.00012 -0.00015 0.00025 0.00043 0.00005 0.00015 -0.00033 -0.00114 -0.00002 -0.00026 0.00017 -0.00046 0.00070 -0.00010 0.00011 -0.00022 0.00011 0.00052 0.00009 -0.00038 -0.00013 -0.00024 0.00011 -0.00052 0.00001 0.00052 0.00003 -0.00028 0.00025 -0.00064 0.00016 0.00048 0.00028 -0.00023 -0.00002 -0.00063 -0.00003 0.00010 0.00045 0.00005 0.00009 -0.00050 0.00004 -0.00021 0.00031 0.00055 -0.00015 -0.00018 -0.00040 0.00058 0.00035 -0.00023 -0.00010 0.00190 0.00161 0.00166 0.00124 0.00096 0.00101 0.00256 0.00241 0.00225 0.00311 0.00296 0.00280 0.00096 0.00089 0.00121 0.00062 0.00055 0.00087 -0.00142 -0.00137 -0.00115 -0.00106 -0.00032 -0.00134 0.00084 -0.00117 -0.00036 0.00168 -0.00325 0.00182 0.00263 0.00360 -0.00336 -0.00238 0.00130 0.00019 0.00232 -0.00268 -0.00332 -0.00224 0.00192 0.00300 -0.00253 0.00187 -0.00244 0.00195 -0.00161 -0.00164 -0.00123 -0.00126 -0.00130 -0.00133 0.00275 0.00174 0.00276 0.00175 0.00255 0.00048 0.00247 0.00040 -0.00147 -0.00258 -0.00139 -0.00250 -0.00076 0.00003 0.00029 0.00025 -0.00023 0.00039 -0.00025 -0.00011 0.00024 0.00060 0.00012 -0.00015 0.00020 -0.00007 0.00031 0.00009 0.00009 -0.00033 0.00001 0.00002 0.00014 0.00014 0.00006 -0.00029 0.00060 0.00004 -0.00008 0.00012 0.00004 -0.00010 0.00001 0.00010 -0.00053 0.00015 0.00038 0.00009 0.00019 -0.00025 -0.00097 0.00034 -0.00066 0.00004 -0.00037 0.00068 -0.00019 0.00007 -0.00015 0.00009 0.00055 -0.00013 -0.00042 0.00012 -0.00030 0.00015 -0.00082 0.00011 0.00067 -0.00003 -0.00017 0.00019 -0.00070 -0.00007 0.00078 0.00018 -0.00011 -0.00004 -0.00059 0.00011 0.00003 0.00034 0.00008 0.00006 -0.00065 0.00009 0.00005 0.00021 0.00041 -0.00009 -0.00021 -0.00027 0.00047 0.00032 -0.00023 -0.00009 0.00219 0.00171 0.00186 0.00198 0.00150 0.00164 0.00166 0.00154 0.00137 0.00176 0.00163 0.00146 0.00001 0.00013 0.00016 0.00029 0.00041 0.00044 -0.00177 -0.00236 -0.00039 -0.00085 0.00105 -0.00138 0.00143 -0.00139 -0.00109 0.00177 -0.00323 0.00217 0.00104 0.00336 -0.00443 -0.00210 0.00041 -0.00039 0.00254 -0.00278 -0.00127 -0.00049 0.00382 0.00460 -0.00297 0.00170 -0.00247 0.00220 0.00104 0.00166 0.00134 0.00196 0.00143 0.00206 0.00343 0.00101 0.00276 0.00034 0.00241 -0.00048 0.00287 -0.00003 -0.00026 -0.00105 -0.00070 -0.00150 2.82794 2.80031 2.80463 2.53875 2.60191 2.56900 2.60819 2.60015 2.57763 2.59526 1.92630 1.96471 2.56007 2.62582 2.58677 1.92125 1.92614 2.59986 1.91966 1.92066 2.86942 2.10546 2.09691 2.77026 2.73161 2.73710 2.08644 2.08688 2.10952 2.08628 2.10811 2.08473 1.94614 1.95577 1.95264 2.05726 2.04348 2.01643 2.05948 2.02637 2.16785 2.02202 2.08940 2.06037 2.13318 2.08196 2.07085 2.13037 1.98313 1.95866 1.86064 1.88092 1.90089 1.87624 2.06636 2.09187 2.12229 2.13836 2.09461 2.05003 2.07488 2.14334 2.06496 2.07457 2.09072 2.11786 1.91206 1.91598 1.96870 1.88911 1.88660 1.88953 1.91150 1.96296 1.91553 1.89412 1.89078 1.88743 2.08923 2.11922 2.07473 2.24078 2.03610 2.00631 -2.93685 1.20686 -0.84287 1.14224 -0.99723 -3.04696 3.08325 1.01106 -1.09768 -0.99413 -3.06632 1.10813 -3.05883 1.11672 -0.98522 1.02380 -1.08384 3.09740 -3.03429 0.03014 0.01358 3.13393 -3.11769 0.02652 -3.13384 0.01750 -3.12381 0.00788 -0.00118 -3.14157 0.01700 -3.12709 2.91121 -0.23288 -3.13614 0.00321 -0.00444 3.13598 0.00791 -3.13150 3.12654 -0.01287 3.14121 0.00066 0.00033 -3.14023 -2.40978 0.81039 -0.22802 2.99215 1.80239 -1.26063 -0.05295 3.09125 3.00894 -0.13004 -0.03958 3.11201 3.12275 -0.00885 -3.11848 0.02089 0.00292 -3.14089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000397 0.000095 0.008904 0.002146 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.145292e-06 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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 14 14 14 15 15 15 9 14 15 10 11 12 13 13 17 12 26 27 16 17 16 28 29 17 30 31 10 18 19 12 13 16 20 21 22 23 24 25 1.4969 1.4818 1.484 1.3433 1.377 1.3593 1.3803 1.376 1.3639 1.373 1.0193 1.0398 1.3546 1.3896 1.3687 1.0166 1.0192 1.376 1.0158 1.0164 1.5184 1.1141 1.1096 1.4661 1.4452 1.4484 1.1041 1.1043 1.1163 1.1041 1.1156 1.1031 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0002|-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 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 9 9 14 10 12 13 12 12 26 16 16 16 28 17 17 30 1 1 1 10 10 18 2 2 9 2 2 13 3 3 5 3 3 4 1 1 1 20 20 21 1 1 1 23 23 24 6 6 7 4 4 6 1 1 1 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 14 15 15 11 13 17 26 27 27 17 28 29 29 30 31 31 10 18 19 18 19 19 9 12 12 13 16 16 5 10 10 4 11 11 20 21 22 21 22 22 23 24 25 24 25 25 7 11 11 6 8 8 111.5361 112.0486 111.8561 117.8669 117.0716 115.547 118.0551 116.0832 124.2462 115.8504 119.7348 118.0117 122.233 119.2836 118.66 122.0563 113.5935 112.2304 106.6313 107.7615 108.9303 107.4916 118.4405 119.8492 121.5599 122.5205 120.0218 117.4475 118.9219 122.8085 118.269 118.8539 119.7958 121.3463 109.5869 109.7715 112.7965 108.2185 108.0896 108.2588 109.5579 112.4644 109.7484 108.513 108.31 108.1474 119.7158 121.438 118.8461 128.3684 116.6733 114.958 -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 = 0.0|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 14 14 14 15 15 15 9 9 9 15 15 15 9 9 9 14 14 14 11 11 10 10 13 13 12 12 17 17 13 13 26 26 27 27 17 17 16 16 28 28 29 29 30 30 31 31 1 1 18 18 19 19 2 2 9 9 2 2 16 16 2 2 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 10 10 11 11 12 12 13 13 13 13 17 17 12 12 12 12 16 16 17 17 16 16 16 16 17 17 17 17 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 10 18 19 10 18 19 20 21 22 20 21 22 23 24 25 23 24 25 9 12 13 16 5 10 4 11 3 11 6 8 3 10 3 10 7 11 4 8 6 11 6 11 4 6 4 6 2 12 2 12 2 12 3 5 3 5 3 4 3 4 6 7 6 -168.3947 69.0497 -48.3995 65.3326 -57.223 -174.6722 176.5616 57.8412 -62.9709 -57.0601 -175.7806 63.4074 -175.2589 63.9757 -56.4582 58.6424 -62.123 177.4431 -173.7501 1.8621 0.8005 179.6094 -178.6908 1.5987 -179.6375 1.0824 -178.9183 0.3501 0.1174 -180.1232 0.9148 -179.3615 167.0538 -13.2224 -179.7114 0.2059 -0.3998 179.8374 0.5256 -179.3939 178.9184 -1.0011 180.1483 -0.0598 0.1603 -180.0478 -138.1296 46.3369 -13.1414 171.325 103.187 -72.3466 -3.2302 177.0575 172.2416 -7.4707 -2.406 178.3324 178.7562 -0.5055 -178.6604 1.2576 0.2078 -DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 0 220.1498999999999 AuxInfo=1/0/N:14,15,9,10,11,12,16,13,17,5,7,8,2,3,6,4,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2,16.2/rA:31NN2N2N2NN2NNCC3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s2;s3s5s10;s3s4s11;s1;s1;s6s7s11;s4s6s8;s9;s9;s14;s14;s14;s15;s15;s15;s5;s5;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.207256 0.000000 4.489525 2.767101 0.000000 6.240376 3.619313 2.315391 0.000000 3.473825 3.641064 2.376051 4.691437 0.000000 6.678520 3.636316 4.101463 2.397951 6.273722 0.000000 5.543024 2.757432 4.757275 4.114998 6.299509 2.362427 0.000000 8.304061 5.438414 4.662544 2.347155 7.038584 2.341379 4.703623 0.000000 1.464384 2.410471 3.745527 5.534146 2.860637 6.028033 4.977218 7.642804 0.000000 2.455742 1.341946 2.369656 4.044151 2.402067 4.710168 4.098668 6.180453 1.490235 0.000000 4.389368 1.346750 2.358134 2.381836 4.076937 2.415208 2.400549 4.091782 3.645570 2.294980 0.000000 3.301041 2.360038 1.346998 3.537125 1.412147 4.893331 4.920264 5.856840 2.504053 1.367826 2.664933 0.000000 4.942617 2.402466 1.338376 1.338477 3.598251 2.763088 3.656031 3.569227 4.195895 2.705781 1.396429 2.310033 0.000000 1.461683 4.474470 5.848727 7.663953 4.498610 8.017395 6.659216 9.725036 2.402448 3.743222 5.738937 4.584051 6.349392 0.000000 1.461850 3.017517 4.790144 6.081721 4.442483 6.094417 4.760446 7.886825 2.402656 2.865316 4.091313 3.877877 4.886105 2.402563 0.000000 5.454234 2.383269 3.585474 2.695703 5.456691 1.345329 1.419296 3.544097 4.793721 3.581926 1.381779 4.044562 2.356193 6.745499 4.877426 0.000000 6.932023 4.026724 3.526204 1.346269 5.872918 1.337636 3.554632 1.411719 6.252240 4.804477 2.680152 4.603723 2.294332 8.339565 6.536348 2.252381 0.000000 2.112839 2.515468 4.440119 5.957601 3.837082 6.076309 4.681849 7.902511 1.100058 2.110600 3.835078 3.325461 4.650339 2.651434 2.684004 4.773752 6.496442 0.000000 2.116589 3.265166 4.003536 6.018258 2.547196 6.781148 5.895770 8.224406 1.097134 2.136858 4.381816 2.684564 4.701116 2.632116 3.363778 5.608350 6.870076 1.739670 0.000000 2.112950 5.238837 6.528818 8.302990 5.179273 8.643147 7.290155 10.324615 3.362327 4.561032 6.441634 5.319439 7.027600 1.095818 2.667940 7.401877 8.965037 3.672052 3.634525 0.000000 2.112832 4.995120 6.008076 8.014170 4.292290 8.600495 7.383258 10.183861 2.655614 4.047776 6.235467 4.678028 6.689527 1.095774 3.361904 7.352437 8.809498 3.004997 2.409725 1.755970 0.000000 2.133490 4.589608 6.372988 8.032372 5.224898 8.107977 6.490505 9.986408 2.701722 4.089600 5.918216 5.135932 6.716173 1.096137 2.691684 6.785472 8.580397 2.480434 3.017924 1.776927 1.777350 0.000000 2.108170 4.073691 5.679590 6.939421 5.210310 6.924851 5.585488 8.675255 3.357433 3.904066 5.060390 4.792830 5.803001 2.584397 1.097038 5.764917 7.370909 3.647173 4.200691 2.375899 3.603819 2.928898 0.000000 2.138781 2.956959 5.245539 6.317131 5.100318 5.958756 4.263499 7.965451 2.641307 3.149212 4.099479 4.379829 5.139899 2.767809 1.096346 4.675178 6.598605 2.455647 3.660159 3.166635 3.764494 2.605052 1.767719 0.000000 2.130127 2.605149 4.131039 5.211283 4.230833 5.275662 4.237696 6.954574 2.769994 2.635836 3.400622 3.466137 4.108074 3.361428 1.094657 4.161127 5.646057 3.205256 3.763640 3.608201 4.209418 3.745421 1.736305 1.788098 0.000000 4.425291 4.425851 2.525774 4.737590 1.013112 6.617682 6.959046 7.047558 3.872873 3.290863 4.624942 2.070581 3.858754 5.428909 5.348483 5.971080 6.020004 4.836298 3.512069 6.041468 5.159654 6.201926 6.063029 6.052114 5.037671 0.000000 2.897734 3.971301 3.226854 5.516144 1.012597 6.933126 6.701293 7.852830 2.612980 2.654122 4.638156 2.093641 4.358850 3.747039 4.044790 6.008596 6.642274 3.665722 2.212076 4.345489 3.460411 4.584662 4.682450 4.795731 4.016824 1.726759 0.000000 6.496068 3.768686 5.626934 4.664038 7.282973 2.515494 1.012418 4.762175 5.972964 5.109159 3.300202 5.891869 4.437808 7.575453 5.622560 2.084638 3.840109 5.628492 6.895592 8.167776 8.335058 7.353217 6.369304 5.069041 5.091301 7.910064 7.702698 0.000000 4.827201 2.487555 4.895278 4.678644 6.107631 3.232032 1.012650 5.546199 4.415937 3.779260 2.614576 4.801237 3.981250 5.853524 3.938223 2.097147 4.319716 4.057352 5.409328 6.438245 6.648558 5.631181 4.721857 3.337722 3.543952 6.866964 6.363173 1.740167 0.000000 8.951047 6.004465 5.563264 3.263670 7.933094 2.530451 4.798771 1.010587 8.308800 6.883754 4.679316 6.696322 4.386912 10.351191 8.416941 3.863164 2.101818 8.475049 8.952411 10.939499 10.871999 10.539992 9.180631 8.400615 7.493241 7.997306 8.720357 4.641143 5.705265 0.000000 8.715624 5.996111 4.746158 2.532844 7.084610 3.256895 5.598895 1.010652 8.052285 6.564930 4.665437 6.036517 3.865617 10.152697 8.409852 4.349192 2.101787 8.412658 8.542490 10.744328 10.537993 10.497352 9.188434 8.590323 7.459581 6.948282 7.942973 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15938 0.83090 0.83629 0.71672 0.90161 1.09985 1.01955 0.04409 0.27088 0.18263 1.15970 0.83026 0.88410 0.75558 0.96394 1.14811 0.83343 -0.11719 0.25198 0.26635 1.15959 0.83041 0.87849 0.72079 0.94295 1.14978 0.88419 -0.17455 0.27249 0.27639 1.15956 0.83047 0.87605 0.69725 0.93991 1.11793 0.93773 -0.07264 0.22945 0.29539 1.15914 0.83124 0.82422 0.76655 0.98241 0.96644 1.18299 0.18517 0.20047 0.53357 1.15958 0.83047 0.87802 0.70167 1.02142 1.04324 0.92595 0.09294 0.09854 0.28916 1.15914 0.83125 0.82485 0.76045 1.00503 0.94396 1.17872 0.16864 0.20727 0.53232 1.15909 0.83135 0.82234 0.73084 0.95045 1.00378 1.18781 0.19963 0.17612 0.53290 1.17422 0.81407 0.72834 0.68583 0.88041 0.95686 0.84681 0.09071 0.29799 0.09589 1.17422 0.81395 0.76490 0.32072 0.91941 0.89931 0.81775 -0.16585 0.10191 0.22719 1.17405 0.81398 0.76021 0.28174 0.89335 0.94519 0.87405 0.02468 0.11481 0.22540 1.17434 0.81399 0.77360 0.29840 0.88137 0.90660 0.79330 0.02835 0.14836 0.17557 1.17423 0.81401 0.77952 0.25437 0.90751 0.92235 0.80437 -0.08821 0.28941 0.20397 1.17425 0.81429 0.73688 0.67010 0.81360 0.94074 0.94495 0.09553 0.21461 0.22513 1.17424 0.81430 0.73460 0.68295 0.93428 0.85267 0.91462 0.19328 0.14832 0.18717 1.17439 0.81390 0.77729 0.29743 0.91690 0.87512 0.76976 0.06832 0.04283 0.16484 1.17438 0.81428 0.78108 0.24653 0.86644 0.89056 0.79141 0.04370 0.29534 0.18730 0.51664 0.25734 0.51878 0.24243 0.51648 0.24847 0.51780 0.25680 0.51756 0.28381 0.51704 0.26367 0.51642 0.28193 0.51716 0.23604 0.49330 0.18567 0.49476 0.17124 0.49491 0.18959 0.49149 0.18354 0.49385 0.18724 0.49142 0.17985 -2.4100 2.2757 0.5607 3.3617 -76.9154 -92.1671 -103.5702 5.0810 2.2653 1.4166 13.9688 -1.2828 -12.6860 5.0810 2.2653 1.4166 91.9996 9.6331 -2.2037 -6.5068 -17.9548 11.8549 8.1535 -3.1212 4.2148 -3.3783 -3629.5539 -1025.7532 -271.5978 -56.8975 106.4529 160.8864 -30.5751 -9.7730 5.3923 -896.3320 -823.8854 -275.7512 -10.4595 -20.7388 -10.3571 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 0 220.1498999999999 AuxInfo=1/0/N:14,15,9,10,11,12,16,13,17,5,7,8,2,3,6,4,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2,16.2/rA:31NN2N2N2NN2NNCC3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s2;s3s5s10;s3s4s11;s1;s1;s6s7s11;s4s6s8;s9;s9;s14;s14;s14;s15;s15;s15;s5;s5;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.645877 0.000000 4.400263 2.872022 0.000000 6.474081 3.724809 2.373145 0.000000 2.784717 3.659262 2.353282 4.725861 0.000000 7.213941 3.687831 4.204094 2.478683 6.318237 0.000000 6.290413 2.797809 4.867876 4.199375 6.342913 2.355096 0.000000 8.636397 5.468138 4.704382 2.332030 7.055769 2.331882 4.686570 0.000000 1.496885 2.460216 3.859000 5.669193 2.916876 6.126428 5.069634 7.718406 0.000000 2.522982 1.343319 2.481251 4.157424 2.437518 4.775143 4.140556 6.231019 1.518360 0.000000 4.789944 1.376993 2.444661 2.459856 4.089094 2.445307 2.425701 4.091753 3.720215 2.330199 0.000000 3.065665 2.431968 1.359253 3.595263 1.373033 4.969691 5.008274 5.886898 2.604828 1.466114 2.717507 0.000000 5.122766 2.474741 1.380326 1.375999 3.597039 2.823915 3.722514 3.568798 4.295024 2.782045 1.445187 2.336794 0.000000 1.481844 4.874490 5.766958 7.871644 3.934871 8.532378 7.410011 10.030132 2.462730 3.822099 6.110236 4.409706 6.510580 0.000000 1.483993 3.896867 4.740207 6.607581 3.481901 7.210395 6.264213 8.653645 2.471977 3.052053 4.938563 3.586777 5.325369 2.456706 0.000000 6.051243 2.447380 3.741424 2.830774 5.536380 1.354626 1.368700 3.555493 4.904825 3.662220 1.448387 4.164300 2.473064 7.316291 6.078836 0.000000 7.307912 4.092601 3.587361 1.363897 5.898579 1.389560 3.593595 1.375961 6.357467 4.880239 2.715994 4.653793 2.317815 8.689531 7.355360 2.325376 0.000000 2.178007 2.513948 4.620377 6.124036 3.986087 6.138876 4.685156 7.980066 1.114088 2.139781 3.888979 3.492926 4.779577 2.830213 2.747268 4.824035 6.604221 0.000000 2.103011 3.066476 4.196967 6.041805 3.108290 6.584428 5.588020 8.100807 1.109605 2.151693 4.231022 2.977697 4.706827 2.578094 3.399795 5.405241 6.766731 1.793190 0.000000 2.124144 5.742921 6.328336 8.520011 4.301606 9.336718 8.314062 10.725457 3.417540 4.628894 6.913527 4.999970 7.189434 1.104140 2.683721 8.160477 9.411422 3.834160 3.593571 0.000000 2.126574 5.138898 5.875113 8.014909 3.976241 8.762267 7.709399 10.196773 2.694755 4.044081 6.339871 4.534127 6.671143 1.104265 3.410186 7.571696 8.871023 3.190173 2.329700 1.789109 0.000000 2.173433 5.072760 6.450331 8.390406 4.856507 8.746955 7.349009 10.437363 2.786750 4.248707 6.399677 5.112294 7.015906 1.116290 2.787879 7.461331 9.071617 2.699839 2.969732 1.797400 1.799423 0.000000 2.125591 4.939547 5.396888 7.358829 3.875189 8.143827 7.314861 9.443724 3.423285 4.012055 5.900179 4.280076 6.128330 2.696280 1.104062 7.071636 8.189366 3.779411 4.217054 2.449390 3.685673 3.134404 0.000000 2.170683 4.074926 5.485970 7.132568 4.471837 7.370313 6.109108 9.027936 2.800761 3.524235 5.211473 4.372443 5.853363 2.772984 1.115561 6.164977 7.711215 2.612528 3.760401 3.095679 3.794607 2.639997 1.801547 0.000000 2.127308 3.387521 3.988796 5.709789 3.175369 6.377295 5.668412 7.712005 2.694605 2.673801 4.210131 3.034222 4.498847 3.409239 1.103139 5.341263 6.452396 3.040046 3.717288 3.683726 4.236668 3.799319 1.789166 1.796656 0.000000 3.703683 4.481867 2.526560 4.809040 1.019290 6.711865 7.040582 7.119644 3.935126 3.359392 4.680847 2.059276 3.896900 4.766311 4.291225 6.099428 6.091440 5.004469 4.061205 4.985337 4.756846 5.751063 4.514369 5.335762 3.914571 0.000000 1.928341 3.891792 3.262062 5.603935 1.039758 6.967236 6.672571 7.914805 2.477392 2.562237 4.611585 2.054677 4.382961 2.957539 2.779745 6.043338 6.697828 3.546532 2.696686 3.263867 3.071315 3.934025 3.088409 3.791764 2.781997 1.820129 0.000000 7.279018 3.814255 5.766705 4.793291 7.341799 2.561337 1.016638 4.804368 6.056146 5.157072 3.352964 5.996816 4.539850 8.369461 7.204170 2.070554 3.935899 5.607996 6.553692 9.279104 8.672997 8.251131 8.247825 6.982314 6.602194 8.014020 7.687473 0.000000 5.614541 2.400063 4.943615 4.755995 6.058359 3.264257 1.019224 5.570942 4.375745 3.696938 2.572813 4.802215 4.004892 6.629073 5.617362 2.054872 4.379651 3.841754 4.911295 7.559931 6.948709 6.475228 6.695971 5.361238 5.161011 6.860007 6.239968 1.782609 0.000000 9.349659 6.013830 5.605482 3.256645 7.942662 2.487412 4.748990 1.015831 8.366228 6.915203 4.662516 6.721079 4.384393 10.727262 9.323572 3.834015 2.071847 8.518247 8.763895 11.459827 10.914157 11.057466 10.152433 9.604527 8.389387 8.064902 8.762154 4.648333 5.715108 0.000000 8.961498 6.038511 4.781048 2.497169 7.112291 3.260493 5.594405 1.016362 8.140360 6.631390 4.676103 6.068685 3.863067 10.367307 9.006241 4.380959 2.065844 8.519204 8.487236 11.002694 10.502595 10.866312 9.721714 9.483725 8.045739 7.030085 8.038332 5.783198 6.429347 1.777881 0.000000 1.1048188 0.2524146 0.2162340 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= 192 193 193 193 193 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7588 LenP2D= 25059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 8.84D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -788.071244925596 -788.172944662376 -0.101699736780 -788.315192622038 -0.142247959663 -788.321568591769 -0.006375969730 -788.345372957713 -0.023804365944 -788.348798707263 -0.003425749550 -788.348982227154 -0.000183519891 -788.348995598253 -0.000013371098 -788.349001010674 -0.000005412421 -788.348958589982 0.000042420692 -788.348958556406 0.000000033575 -788.348958748012 -0.000000191606 -788.348958837183 -0.000000089171 -788.348958849370 -0.000000012187 -788.348958849636 -0.000000000266 -788.348958849648 -0.000000000012 -788.348958849649 0.000000000000 -788.348958850 17 7.858822710125e+02 -4.278694082509e+03 1.484296654876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.48159285e-01 8.95310201e-01 2.20599140e-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 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002238141 -0.007981416 0.009131658 -0.012843918 0.011127155 -0.005646110 -0.016936386 -0.041260077 0.002580781 0.027220642 -0.024527521 0.008745866 0.017305216 0.010788423 0.000421630 -0.003264634 0.031529586 -0.007351839 0.012568502 -0.025991747 0.010333053 -0.026612817 0.008331376 -0.004999966 -0.003332397 -0.000272642 -0.012799122 -0.022232763 0.057089316 -0.014873516 -0.019570753 -0.002082703 -0.001054920 0.002173565 -0.066618839 0.016057408 0.005966793 -0.012222800 0.000089718 -0.007274978 -0.007911764 0.004925173 -0.001662734 0.001467190 0.018886216 0.014457997 0.087119337 -0.009730729 0.042884810 -0.038637040 0.010109672 0.002952410 0.010991197 -0.006982137 -0.004042422 -0.006202905 0.001083846 -0.001384587 0.002122994 0.005290504 -0.001591532 -0.004796020 -0.004317094 -0.002536028 0.011349318 -0.008922105 -0.006654124 0.000220615 0.003066710 0.004074861 0.009629240 -0.007969507 0.005682747 -0.001598806 -0.002694871 0.004642301 -0.005308501 0.001957650 -0.006424398 0.003252097 -0.000203691 0.005872348 0.002919940 0.001010591 -0.008182701 -0.001893453 -0.006404459 0.002397989 0.004705479 -0.000474124 -0.001414871 -0.005337028 0.000733713 0.087119337 0.017802658 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -788.391640486813 -788.391859014474 -0.000218527661 -788.391851145053 0.000007869421 -788.391861515420 -0.000010370367 -788.391844119966 0.000017395454 -788.391844170180 -0.000000050215 -788.391844379819 -0.000000209639 -788.391844503810 -0.000000123991 -788.391844525003 -0.000000021193 -788.391844525788 -0.000000000785 -788.391844525840 -0.000000000052 -788.391844525881 -0.000000000040 -788.391844526 12 7.847810782490e+02 -4.231096102120e+03 1.461410726509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 -14.017441 -14.012179 -14.012049 -14.002947 -13.998607 -13.982348 -13.980992 -13.967521 -9.991340 -9.981877 -9.977928 -9.961557 -9.944288 -9.936964 -9.929087 -9.927491 -9.922292 -0.917079 -0.891961 -0.860938 -0.855022 -0.839400 -0.817191 -0.790298 -0.770726 -0.702198 -0.653315 -0.651923 -0.601228 -0.593064 -0.568235 -0.549532 -0.517763 -0.510867 -0.492771 -0.478234 -0.454494 -0.441262 -0.438662 -0.427212 -0.421599 -0.413058 -0.407994 -0.398000 -0.392697 -0.367939 -0.362903 -0.355743 -0.343570 -0.336351 -0.334273 -0.325855 -0.292024 -0.275842 -0.248675 -0.240350 -0.208121 -0.204363 -0.195009 -0.190830 -0.178038 -0.174867 -0.077359 -0.037163 -0.004303 0.039365 0.067274 0.075315 0.083998 0.090192 0.096894 0.098948 0.112902 0.122045 0.124091 0.128636 0.133261 0.137325 0.140268 0.153969 0.162117 0.176856 0.178125 0.181466 0.188609 0.203848 0.205405 0.211201 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31.612218 22.050517 22.045599 22.045578 22.045835 22.044954 22.045330 22.045991 22.045464 15.958321 15.955615 15.955907 15.955251 15.954620 15.956954 15.952404 15.957635 15.957482 1.785373 1.829034 1.938281 1.759015 2.007248 1.971083 2.022782 2.110190 1.723626 1.704016 1.425178 1.802562 1.746005 1.699720 1.509124 1.572884 1.441371 1.609131 1.502117 1.543540 1.453294 1.125421 1.525621 1.298790 1.528094 1.630773 1.122658 1.815144 1.169008 1.197458 1.206912 1.302128 1.304515 1.288887 1.324914 1.446873 1.451212 1.960159 1.891991 1.740815 1.932609 1.717685 1.747946 1.652621 1.879275 1.865996 1.805492 1.938892 1.895204 1.435582 1.431335 1.456639 1.410604 1.261836 1.409852 1.359923 1.309965 1.322038 1.130731 1.943006 1.331383 1.428410 1.086734 1.465600 1.349782 1.635602 1.497377 1.724515 2.010144 1.633118 1.777809 2.111499 1.929081 1.634533 1.499116 1.345530 1.331523 1.493637 1.367307 1.861817 1.591344 1.646976 1.590575 1.742108 1.615812 1.792018 1.952004 1.852491 1.440123 2.412585 2.226686 1.827356 1.816486 2.344866 2.335935 1.891437 1.977048 2.489070 1.874229 1.875493 2.484616 2.602232 2.583488 2.211393 2.350907 2.215333 2.408769 1.926787 2.996479 2.029062 2.041944 2.909949 2.928929 2.854849 2.328042 2.293445 2.520608 2.240071 2.191195 2.350651 2.263401 2.169078 2.099485 2.227423 2.141478 2.436627 2.365320 2.540473 2.770591 2.543130 2.963943 2.805436 2.802809 2.605911 2.826960 2.769925 3.118851 2.759955 3.013229 2.778828 2.685246 2.634480 2.814130 2.756286 2.640014 2.665019 2.673252 2.662522 2.749569 2.882301 2.702746 2.659531 2.729714 2.549583 2.619143 3.436611 3.460082 3.716390 3.660988 3.935153 3.716252 3.928744 4.040169 4.207582 57.410090 57.417653 57.399585 57.389611 57.398152 57.404558 57.404608 57.381610 57.388819 80.070323 80.073297 80.070052 80.071921 80.069689 80.071498 80.069576 80.068596 7.847810782490D+02 PT1983.700S 2017-07-15T08:50:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 N N N N 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.01744 -14.01218 -14.01205 -14.00295 -13.99861 -13.98235 -13.98099 -13.96752 -9.99134 -9.98188 -9.97793 -9.96156 -9.94429 -9.93696 -9.92909 -9.92749 -9.92229 -0.91708 -0.89196 -0.86094 -0.85502 -0.83940 -0.81719 -0.79030 -0.77073 -0.70220 -0.65331 -0.65192 -0.60123 -0.59306 -0.56823 -0.54953 -0.51776 -0.51087 -0.49277 -0.47823 -0.45449 -0.44126 -0.43866 -0.42721 -0.42160 -0.41306 -0.40799 -0.39800 -0.39270 -0.36794 -0.36290 -0.35574 -0.34357 -0.33635 -0.33427 -0.32585 -0.29202 -0.27584 -0.24867 -0.24035 -0.20812 -0.20436 -0.19501 -0.19083 -0.17804 -0.17487 -0.07736 -0.03716 -0.00430 0.03937 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15943 0.83094 0.82934 0.74795 0.90065 1.18692 0.91130 0.09788 0.42395 0.07594 1.15972 0.83031 0.88141 0.75819 0.94475 1.12205 0.86564 -0.11100 0.29458 0.28621 1.15971 0.83032 0.88150 0.76025 0.91255 1.10816 0.91647 -0.16289 0.28936 0.29574 1.15969 0.83037 0.88129 0.73128 0.90909 1.08990 0.95122 -0.08119 0.26564 0.31019 1.15912 0.83121 0.82287 0.76842 1.00213 0.99794 1.14051 0.19649 0.22596 0.48366 1.15964 0.83047 0.87605 0.72287 1.04256 0.97632 0.94166 0.16375 0.08973 0.29611 1.15905 0.83133 0.82003 0.74337 1.00952 0.98283 1.16504 0.19115 0.22543 0.49178 1.15907 0.83134 0.82379 0.72491 0.95995 1.01759 1.17507 0.18314 0.20939 0.50035 1.17432 0.81410 0.72913 0.67895 0.83785 0.94214 0.86066 0.05377 0.25122 0.12237 1.17431 0.81410 0.75825 0.38035 0.89154 0.86412 0.82628 -0.11910 0.11915 0.23450 1.17417 0.81413 0.75065 0.36606 0.86038 0.90585 0.87861 0.02655 0.10954 0.23843 1.17443 0.81401 0.77420 0.32336 0.87407 0.87765 0.79209 -0.03654 0.18087 0.19827 1.17438 0.81407 0.77561 0.32921 0.88584 0.88811 0.79008 -0.11792 0.27130 0.22063 1.17430 0.81433 0.73486 0.68469 0.80707 0.93787 0.92869 0.09968 0.21792 0.20554 1.17429 0.81433 0.73288 0.69501 0.95598 0.89834 0.82206 0.22230 0.18674 0.11102 1.17442 0.81398 0.77959 0.26437 0.91636 0.85948 0.77028 0.10006 0.02262 0.15933 1.17445 0.81428 0.78315 0.25343 0.86990 0.86703 0.78548 0.04867 0.25318 0.19956 0.50862 0.26495 0.51071 0.25116 0.51257 0.25926 0.51300 0.25441 0.50918 0.28766 0.51290 0.26201 0.50886 0.28729 0.51192 0.23593 0.48937 0.19913 0.46140 0.15281 0.48881 0.18751 0.48297 0.17302 0.48990 0.18537 0.48843 0.18086 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 N N N N N N N N C C C C C C C C C H H H H H H H H H H H H H H -0.164284 -0.031861 0.008815 -0.047489 -0.628292 -0.099169 -0.619512 -0.584598 -0.464510 0.056497 -0.124357 0.027599 -0.031305 -0.604957 -0.612944 0.139512 -0.049127 0.226430 0.238134 0.228172 0.232590 0.203152 0.225081 0.203851 0.252144 0.311500 0.385788 0.323678 0.344014 0.324737 0.330710 0.00000 -1.44330622e+00 1.14433324e+00 -1.60092844e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6685 2.9086 -0.4069 4.6993 -70.5855 -95.6340 -100.4515 2.5684 -1.6809 -2.8778 18.3049 -6.7437 -11.5612 2.5684 -1.6809 -2.8778 53.5919 7.8248 -8.3275 6.1616 -24.3376 12.1897 -8.5760 -5.7009 -13.3790 -5.0536 -4046.2414 -871.9511 -367.4084 -139.9322 150.8417 124.0180 31.9848 94.7170 119.0143 -951.9139 -910.7828 -223.2432 -4.3923 -9.0259 13.8031 0 -788.3918445 9.841E-9 1.189E-4 13.6092192,-5.0137739,-8.5954453,1.9095565,-1.2496734,-2.1396109 C01 [X(C9H14N8)] -1.4433062 1.1443332 -0.1600928 @ 0.000011463 0.000101760 -0.000092457 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-0.000026446 -0.000073641 0.000112009 0.000083959 0.000008461 0.000007416 -0.000029557 -0.000014496 -0.000004149 -0.000007446 220.1498999999999 AuxInfo=1/0/N:14,15,9,10,11,12,16,13,17,5,7,8,2,3,6,4,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2,16.2/rA:31NN2N2N2NN2NNCC3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s2;s3s5s10;s3s4s11;s1;s1;s6s7s11;s4s6s8;s9;s9;s14;s14;s14;s15;s15;s15;s5;s5;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000132426 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H14N8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1498999999999 0 1 AuxInfo=1/0/N:14,15,9,10,11,12,16,13,17,5,7,8,2,3,6,4,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2,16.2/rA:31NN2N2N2NN2NNCC3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s2;s3s5s10;s3s4s11;s1;s1;s6s7s11;s4s6s8;s9;s9;s14;s14;s14;s15;s15;s15;s5;s5;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24454.inp" -scrdir="/scratch/" chk=000132426-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000132426 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000523 0.000134 0.048007 0.014403 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.475217e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1196.5124209278 198 464 198 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1498999999999 AuxInfo=1/0/N:14,15,9,10,11,12,16,13,17,5,7,8,2,3,6,4,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2,16.2/rA:31NN2N2N2NN2NNCC3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s2;s3s5s10;s3s4s11;s1;s1;s6s7s11;s4s6s8;s9;s9;s14;s14;s14;s15;s15;s15;s5;s5;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.645877 0.000000 4.400263 2.872022 0.000000 6.474081 3.724810 2.373146 0.000000 2.784718 3.659262 2.353281 4.725861 0.000000 7.213942 3.687831 4.204095 2.478684 6.318237 0.000000 6.290414 2.797809 4.867876 4.199375 6.342913 2.355096 0.000000 8.636397 5.468138 4.704382 2.332030 7.055769 2.331882 4.686570 0.000000 1.496885 2.460216 3.859000 5.669193 2.916877 6.126429 5.069634 7.718407 0.000000 2.522982 1.343319 2.481252 4.157425 2.437518 4.775144 4.140557 6.231020 1.518360 0.000000 4.789944 1.376994 2.444661 2.459856 4.089094 2.445307 2.425701 4.091753 3.720215 2.330199 0.000000 3.065665 2.431968 1.359252 3.595264 1.373033 4.969692 5.008274 5.886898 2.604829 1.466114 2.717508 0.000000 5.122766 2.474741 1.380326 1.376000 3.597039 2.823915 3.722514 3.568798 4.295024 2.782046 1.445187 2.336793 0.000000 1.481844 4.874490 5.766958 7.871644 3.934871 8.532378 7.410011 10.030132 2.462729 3.822098 6.110236 4.409706 6.510580 0.000000 1.483993 3.896867 4.740207 6.607581 3.481901 7.210395 6.264213 8.653645 2.471977 3.052052 4.938563 3.586777 5.325369 2.456705 0.000000 6.051243 2.447380 3.741425 2.830774 5.536380 1.354626 1.368699 3.555493 4.904825 3.662220 1.448387 4.164300 2.473064 7.316292 6.078837 0.000000 7.307912 4.092600 3.587361 1.363897 5.898579 1.389559 3.593594 1.375961 6.357467 4.880239 2.715994 4.653793 2.317816 8.689531 7.355360 2.325375 0.000000 2.178007 2.513949 4.620377 6.124037 3.986088 6.138877 4.685157 7.980066 1.114088 2.139781 3.888980 3.492927 4.779577 2.830213 2.747268 4.824035 6.604221 0.000000 2.103010 3.066476 4.196967 6.041805 3.108291 6.584428 5.588020 8.100807 1.109604 2.151692 4.231021 2.977696 4.706826 2.578094 3.399795 5.405241 6.766731 1.793190 0.000000 2.124145 5.742921 6.328336 8.520012 4.301607 9.336719 8.314063 10.725457 3.417540 4.628894 6.913528 4.999971 7.189434 1.104140 2.683721 8.160477 9.411422 3.834160 3.593571 0.000000 2.126573 5.138898 5.875113 8.014910 3.976241 8.762268 7.709400 10.196773 2.694755 4.044081 6.339872 4.534128 6.671143 1.104265 3.410187 7.571697 8.871023 3.190174 2.329701 1.789108 0.000000 2.173434 5.072760 6.450331 8.390406 4.856508 8.746956 7.349010 10.437363 2.786750 4.248707 6.399678 5.112295 7.015906 1.116291 2.787879 7.461332 9.071617 2.699838 2.969733 1.797401 1.799424 0.000000 2.125592 4.939548 5.396889 7.358830 3.875189 8.143828 7.314862 9.443724 3.423286 4.012055 5.900180 4.280077 6.128330 2.696280 1.104063 7.071638 8.189367 3.779411 4.217054 2.449390 3.685673 3.134405 0.000000 2.170683 4.074925 5.485970 7.132568 4.471837 7.370313 6.109108 9.027935 2.800760 3.524234 5.211473 4.372443 5.853363 2.772984 1.115560 6.164977 7.711215 2.612527 3.760400 3.095679 3.794607 2.639997 1.801548 0.000000 2.127308 3.387521 3.988795 5.709789 3.175369 6.377295 5.668412 7.712005 2.694605 2.673800 4.210130 3.034222 4.498847 3.409239 1.103139 5.341263 6.452396 3.040046 3.717288 3.683727 4.236669 3.799319 1.789167 1.796656 0.000000 3.703683 4.481867 2.526560 4.809040 1.019290 6.711865 7.040581 7.119644 3.935126 3.359392 4.680846 2.059276 3.896899 4.766311 4.291225 6.099428 6.091440 5.004469 4.061205 4.985337 4.756846 5.751063 4.514369 5.335761 3.914570 0.000000 1.928341 3.891793 3.262063 5.603935 1.039759 6.967237 6.672572 7.914806 2.477392 2.562237 4.611585 2.054678 4.382961 2.957538 2.779744 6.043339 6.697828 3.546532 2.696685 3.263867 3.071315 3.934025 3.088409 3.791763 2.781997 1.820130 0.000000 7.279018 3.814255 5.766705 4.793291 7.341799 2.561337 1.016638 4.804367 6.056146 5.157072 3.352964 5.996816 4.539850 8.369461 7.204170 2.070554 3.935898 5.607996 6.553691 9.279105 8.672998 8.251131 8.247826 6.982314 6.602194 8.014020 7.687473 0.000000 5.614541 2.400063 4.943616 4.755996 6.058360 3.264257 1.019225 5.570942 4.375745 3.696939 2.572814 4.802216 4.004893 6.629073 5.617362 2.054872 4.379651 3.841754 4.911295 7.559932 6.948710 6.475228 6.695972 5.361237 5.161011 6.860007 6.239968 1.782609 0.000000 9.349658 6.013829 5.605482 3.256645 7.942661 2.487411 4.748989 1.015831 8.366227 6.915202 4.662515 6.721078 4.384392 10.727261 9.323572 3.834014 2.071846 8.518247 8.763894 11.459827 10.914157 11.057466 10.152433 9.604526 8.389387 8.064901 8.762154 4.648333 5.715107 0.000000 8.961498 6.038511 4.781048 2.497169 7.112291 3.260493 5.594405 1.016363 8.140360 6.631390 4.676103 6.068685 3.863067 10.367307 9.006241 4.380959 2.065844 8.519205 8.487236 11.002695 10.502596 10.866312 9.721715 9.483724 8.045739 7.030085 8.038333 5.783198 6.429347 1.777880 0.000000 C9H14N8 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 0 220.1498999999999 AuxInfo=1/0/N:14,15,9,10,11,12,16,13,17,5,7,8,2,3,6,4,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2,16.2/rA:31NN2N2N2NN2NNCC3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s2;s3s5s10;s3s4s11;s1;s1;s6s7s11;s4s6s8;s9;s9;s14;s14;s14;s15;s15;s15;s5;s5;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1048187 0.2524146 0.2162339 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7588 LenP2D= 25059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 8.84D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -788.130852416537 -788.225488205759 -0.094635789222 -788.354434123473 -0.128945917714 -788.358454586770 -0.004020463296 -788.388327023647 -0.029872436877 -788.391538683430 -0.003211659784 -788.391821419695 -0.000282736265 -788.391843944912 -0.000022525217 -788.391852171431 -0.000008226519 -788.391776712895 0.000075458536 -788.391776560657 0.000000152238 -788.391776927506 -0.000000366849 -788.391777055529 -0.000000128023 -788.391777074351 -0.000000018822 -788.391777074799 -0.000000000449 -788.391777074895 -0.000000000096 -788.391777074898 -0.000000000003 -788.391777074923 -0.000000000025 -788.391777075 18 7.847814316673e+02 -4.231096734426e+03 1.461411104756e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023995. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.78D-15 1.04D-09 XBig12= 8.63D+02 1.98D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.78D-15 1.04D-09 XBig12= 2.33D+02 2.18D+00. 93 vectors produced by pass 2 Test12= 8.78D-15 1.04D-09 XBig12= 9.13D-01 7.24D-02. 93 vectors produced by pass 3 Test12= 8.78D-15 1.04D-09 XBig12= 5.05D-04 1.64D-03. 65 vectors produced by pass 4 Test12= 8.78D-15 1.04D-09 XBig12= 8.60D-08 2.09D-05. 11 vectors produced by pass 5 Test12= 8.78D-15 1.04D-09 XBig12= 1.01D-11 2.68D-07. 2 vectors produced by pass 6 Test12= 8.78D-15 1.04D-09 XBig12= 1.59D-15 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 450 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.321 7.791 162.081 10.757 -1.567 85.086 551.594 35.986 349.443 35.217 -3.017 133.342 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1840.200S 2017-07-15T08:58:20.000+02:00 -14.01743 -14.01217 -14.01203 -14.00295 -13.99861 -13.98234 -13.98099 -13.96752 -9.99133 -9.98188 -9.97792 -9.96155 -9.94427 -9.93696 -9.92908 -9.92749 -9.92229 -0.91708 -0.89196 -0.86094 -0.85502 -0.83940 -0.81719 -0.79029 -0.77072 -0.70219 -0.65331 -0.65193 -0.60122 -0.59306 -0.56823 -0.54953 -0.51776 -0.51087 -0.49277 -0.47823 -0.45449 -0.44126 -0.43866 -0.42721 -0.42159 -0.41306 -0.40799 -0.39799 -0.39269 -0.36794 -0.36291 -0.35574 -0.34357 -0.33635 -0.33428 -0.32585 -0.29202 -0.27584 -0.24867 -0.24034 -0.20812 -0.20436 -0.19501 -0.19083 -0.17804 -0.17486 -0.07735 -0.03716 -0.00429 0.03937 0.06727 0.07532 0.08400 0.09019 0.09689 0.09895 0.11290 0.12205 0.12410 0.12864 0.13326 0.13733 0.14028 0.15399 0.16212 0.17686 0.17814 0.18146 0.18861 0.20385 0.20540 0.21121 0.22249 0.22550 0.24253 0.24682 0.25658 0.26296 0.26649 0.26737 0.28363 0.28927 0.30374 0.31133 0.31883 0.32815 0.33199 0.33688 0.34513 0.35030 0.35565 0.36224 0.36891 0.37523 0.37725 0.39540 0.40892 0.41304 0.42449 0.43064 0.43790 0.45145 0.46281 0.47137 0.48080 0.48918 0.49290 0.49993 0.51401 0.52828 0.55550 0.56892 0.57953 0.60050 0.61104 0.61449 0.61634 0.63710 0.66019 0.66944 0.68844 0.70409 0.73039 0.73369 0.75583 0.76433 0.77557 0.78732 0.79993 0.81048 0.83247 0.84400 0.86342 0.90224 0.91104 0.92985 0.93558 0.94463 0.95400 0.97571 0.98346 1.01501 1.02714 1.04004 1.04418 1.09039 1.10066 1.11675 1.11958 1.12491 1.14480 1.15905 1.17365 1.20211 1.22619 1.26307 1.32139 1.35144 1.39363 1.40805 1.47569 1.49067 1.50272 1.53856 1.59134 22.35620 22.43966 22.47905 22.53186 22.58177 22.59142 22.61668 22.65420 22.69298 31.46572 31.47964 31.49913 31.50100 31.55011 31.56479 31.57472 31.61222 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 N N N N N N N N C C C C C C C C C H H H H H H H H H H H H H H -0.164207 -0.031966 0.008753 -0.047496 -0.628290 -0.099167 -0.619497 -0.584615 -0.464486 0.056695 -0.124381 0.027534 -0.031199 -0.604981 -0.612921 0.139468 -0.049062 0.226380 0.238117 0.228164 0.232596 0.203139 0.225069 0.203829 0.252127 0.311497 0.385772 0.323674 0.344005 0.324736 0.330713 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 N N N N N N N N C C C C C C C C C -0.164207 -0.031966 0.008753 -0.047496 0.068979 -0.099167 0.048182 0.070833 0.000010 0.056695 -0.124381 0.027534 -0.031199 0.058917 0.068105 0.139468 -0.049062 0.00000 -1.43284735e+00 1.16252549e+00 1.21064741e-01 2.77320948e+02 7.79145251e+00 1.62081340e+02 1.07568243e+01 -1.56732984e+00 8.50863819e+01 -18.3324 -7.4064 -6.7169 -0.0006 -0.0006 0.0001 40.2012 53.0647 85.2509 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.5141 52.8717 85.1571 123.0930 125.9956 193.3150 206.8414 210.4983 221.1166 232.3924 281.2684 284.2816 306.7615 311.5484 355.4690 370.1884 384.7126 427.1969 453.9781 460.5721 471.4310 520.0681 522.8679 551.0508 552.9055 574.1526 583.8421 608.0292 657.1865 670.4733 699.1352 719.4588 747.6997 761.9939 794.4200 810.0848 837.0918 859.8716 925.4368 976.2417 1009.4714 1025.0690 1033.6377 1075.9610 1087.9992 1129.8003 1135.4401 1164.5662 1186.0946 1214.1139 1250.2844 1253.9335 1285.8383 1314.8158 1344.0506 1354.8878 1407.9991 1418.4002 1434.7533 1445.5222 1452.1986 1457.4406 1461.2957 1471.7098 1474.2504 1477.5926 1487.1580 1507.5342 1544.7825 1555.5892 1586.0285 1596.6425 1616.7194 2893.3630 2903.6924 2918.5578 2994.5162 3031.8761 3039.9037 3086.2738 3093.8136 3200.6146 3529.2789 3559.5389 3606.9922 3692.3781 3721.9168 3.9582 3.3117 3.1657 5.4949 4.4192 3.9331 4.1611 3.0541 1.2363 1.2382 6.7460 3.5386 2.6419 2.7072 2.9661 2.9657 3.2917 2.6738 1.3055 2.4556 5.1850 4.6448 1.5903 1.0692 5.1930 4.2031 1.4130 1.0617 8.7762 9.4484 5.2318 8.6914 8.6854 4.9762 6.3583 9.0203 4.4141 1.1007 2.5003 2.0218 2.4089 2.4913 1.5986 2.5541 1.3045 2.0572 1.4875 2.0001 4.0997 2.7598 2.1246 1.8363 5.1895 3.6346 2.9348 2.6721 5.5398 1.1431 1.2824 4.0601 1.1430 2.7452 1.1206 1.1632 1.1248 2.2528 1.0595 2.9860 2.8918 2.5506 1.6144 2.1335 2.1117 1.0527 1.0526 1.0622 1.0956 1.0780 1.0792 1.1015 1.1014 1.0658 1.0441 1.0438 1.0875 1.1050 1.1060 0.0036 0.0055 0.0135 0.0491 0.0413 0.0866 0.1049 0.0797 0.0356 0.0394 0.3144 0.1685 0.1465 0.1548 0.2208 0.2395 0.2870 0.2875 0.1585 0.3069 0.6790 0.7402 0.2562 0.1913 0.9353 0.8163 0.2838 0.2313 2.2332 2.5025 1.5067 2.6506 2.8608 1.7024 2.3643 3.4876 1.8224 0.4795 1.2616 1.1353 1.4463 1.5423 1.0063 1.7421 0.9098 1.5472 1.1299 1.5982 3.3982 2.3969 1.9568 1.7011 5.0553 3.7020 3.1236 2.8900 6.4706 1.3550 1.5554 4.9984 1.4202 3.4357 1.4098 1.4844 1.4403 2.8979 1.3805 3.9983 4.0659 3.6365 2.3927 3.2044 3.2520 5.1922 5.2288 5.3306 5.7884 5.8383 5.8757 6.1819 6.2113 6.4325 7.6623 7.7925 8.3362 8.8766 9.0267 0.6137 1.1733 1.6313 5.5580 2.1336 1.0574 5.8966 3.5508 4.6568 2.1077 1.7074 4.1319 9.0470 9.0105 8.2147 17.5718 5.3215 0.0152 93.2599 197.4299 7.5990 10.1523 223.9546 1.6986 3.4486 14.5876 155.5039 40.8917 2.8149 18.1275 17.0290 12.6954 4.3759 5.5954 21.6355 6.2794 14.4716 91.2733 13.0143 36.5043 33.6510 35.1552 14.3845 27.1335 5.0885 0.0902 1.8725 4.9896 3.7282 10.5499 6.6854 4.7416 2.5759 27.8423 91.4051 39.8436 119.4600 4.7053 7.8714 6.7454 8.8521 78.8932 13.9431 48.6642 58.9077 194.6935 15.4830 337.8844 412.5768 480.8408 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