Gaussian 09 GINC-KIMIK2107 CBGUSER 000142787 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 174.13449999999995 0 1 AuxInfo=1/0/N:14,5,12,13,6,3,10,11,7,4,9,8,2,1/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:27O1NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s2s6;s1s2;s8;s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17604.inp" -scrdir="/scratch/" chk=000142787.chk nprocshared=8 mem=21GB #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 000142787 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 8 4 7 8 4 5 15 16 17 18 6 19 20 7 21 22 9 10 11 12 23 13 24 14 25 14 26 27 1.231 1.4791 1.3902 1.4052 1.5264 1.5251 1.0981 1.0955 1.0931 1.0971 1.4964 1.0956 1.096 1.3399 1.086 1.0848 1.4716 1.3918 1.3918 1.3947 1.0868 1.3948 1.0867 1.3949 1.0861 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 4 4 4 5 5 15 2 2 2 3 3 17 3 3 3 6 6 19 5 5 7 2 2 6 1 1 2 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 8 8 5 15 16 15 16 16 3 17 18 17 18 18 6 19 20 19 20 20 7 21 21 6 22 22 2 9 9 10 11 11 12 23 23 13 24 24 14 25 25 14 26 26 13 27 27 117.5384 123.3734 119.0007 111.066 109.0394 110.3136 109.193 110.138 106.9896 112.7232 110.656 106.8474 108.7003 110.5154 107.2571 110.9558 109.2072 110.5014 109.7041 109.0028 107.3983 122.8473 117.801 119.3451 123.5487 116.8426 119.602 125.8275 115.9726 118.1994 119.8355 119.7327 120.4317 119.7823 120.7457 119.472 119.7823 120.761 119.4568 120.0106 120.003 119.9864 120.0081 120.0027 119.9893 119.985 120.0078 120.0072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 4 4 8 8 4 4 7 7 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 19 19 20 20 5 5 21 21 1 1 2 2 8 8 11 11 8 8 10 10 9 9 23 23 9 9 24 24 10 10 25 25 11 11 26 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 4 4 4 7 7 7 7 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 17 18 3 17 18 6 22 6 22 1 9 1 9 2 17 18 2 17 18 2 17 18 6 19 20 6 19 20 6 19 20 7 21 7 21 7 21 2 22 2 22 10 11 10 11 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 27 -32.3044 -154.2664 89.2834 151.1367 29.1747 -87.2755 4.0265 -175.0241 -179.259 1.6904 176.508 -3.2205 -0.0033 -179.7318 52.7936 175.853 -66.6914 -67.5784 55.4811 172.9367 175.205 -61.7355 55.7201 -44.8691 -165.9164 76.1587 75.4117 -45.6356 -163.5604 -167.3823 71.5704 -46.3544 18.4946 -160.5653 139.2486 -39.8112 -103.4126 77.5276 3.0914 -177.8828 -177.8626 1.1632 -89.7537 90.1672 90.0014 -90.0776 179.9167 -0.0968 -0.0037 179.9828 -179.9193 0.0988 0.0012 -179.9807 -0.0005 179.9846 -179.9872 -0.0021 0.0054 -179.9912 179.9875 -0.0091 0.0071 179.9987 -179.978 0.0137 -0.0095 179.9988 179.9871 -0.0046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 162 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5703 LenP2D= 19568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 9.87D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.00474 0.00630 0.01210 0.01492 0.01787 0.01813 0.01906 0.02146 0.02157 0.02160 0.02162 0.02182 0.02205 0.02225 0.02318 0.02401 0.03511 0.03646 0.04170 0.04754 0.05121 0.05709 0.06085 0.07828 0.08054 0.09110 0.09120 0.10155 0.12071 0.14641 0.15841 0.15986 0.16001 0.16004 0.16043 0.16189 0.18740 0.20082 0.21747 0.22052 0.22393 0.22663 0.23632 0.24779 0.26503 0.28439 0.29410 0.31350 0.33705 0.33939 0.34023 0.34071 0.34133 0.34203 0.34536 0.35042 0.35200 0.35263 0.35268 0.35274 0.35281 0.35443 0.36026 0.39914 0.41482 0.42481 0.43048 0.46113 0.46505 0.46624 0.48206 0.49551 0.55239 0.88590 RFO step: Lambda=-5.97158705D-08. 1 2 0.00093833 0.00000039 0.00000153 0.00000152 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 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 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 2.40545 2.81131 2.68623 2.66433 2.92050 2.92243 2.09024 2.08943 2.08028 2.09583 2.86676 2.09247 2.09850 2.57423 2.06949 2.06465 2.84676 2.68309 2.68216 2.66888 2.07024 2.66495 2.06895 2.67213 2.07038 2.67468 2.07014 2.07060 2.03830 2.17889 2.06344 1.93358 1.90216 1.89914 1.91330 1.93680 1.87770 1.92917 1.90021 1.91034 1.93165 1.90458 1.88732 1.92162 1.91918 1.92572 1.91844 1.92985 1.84784 2.14133 2.07858 2.06274 2.15115 1.98414 2.14789 2.10739 2.09712 2.07853 2.14934 2.04952 2.07880 2.10066 2.09584 2.08608 2.10291 2.06926 2.11087 2.09739 2.08994 2.09583 2.09638 2.09144 2.09529 2.08971 2.09654 2.09686 -0.67338 -2.79865 1.42486 2.38981 0.26453 -1.79513 0.11838 -3.01980 -2.95019 0.19482 -2.89183 0.26836 0.17032 -2.95267 1.02652 3.13315 -1.07517 -1.08002 1.02661 3.10147 -3.12288 -1.01625 1.05862 -0.80743 -2.92378 1.32750 1.29249 -0.82386 -2.85577 -2.91908 1.24776 -0.78415 0.26818 -2.83754 2.38496 -0.72075 -1.86431 1.31316 0.09651 -3.04882 -3.08065 0.05721 -2.35830 0.66927 0.76480 -2.49082 3.04199 -0.06224 0.01624 -3.08799 -3.06606 0.05767 -0.03372 3.09002 0.01013 -3.12367 3.11456 -0.01924 0.02482 -3.12910 -3.09848 0.03078 -0.01928 3.13586 3.11449 -0.01356 0.00188 3.12992 -3.12736 0.00068 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00005 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00004 0.00008 -0.00007 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00006 -0.00011 0.00004 0.00006 0.00000 -0.00004 -0.00004 0.00003 -0.00002 -0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00005 0.00000 0.00008 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00005 0.00010 -0.00009 -0.00003 -0.00004 0.00006 -0.00002 0.00002 0.00001 0.00006 0.00012 -0.00011 0.00003 -0.00001 -0.00010 0.00001 0.00009 -0.00016 0.00001 -0.00003 0.00008 0.00002 -0.00013 0.00011 0.00000 0.00019 -0.00019 -0.00003 -0.00011 0.00014 0.00041 -0.00035 -0.00002 -0.00002 0.00007 -0.00005 0.00005 -0.00010 0.00005 0.00003 0.00002 -0.00005 -0.00006 0.00006 -0.00001 0.00003 -0.00006 0.00003 -0.00003 -0.00018 -0.00007 -0.00061 -0.00076 -0.00065 0.00002 0.00017 0.00055 0.00070 0.00025 0.00015 -0.00034 -0.00044 -0.00004 0.00018 0.00007 0.00003 0.00025 0.00014 0.00001 0.00022 0.00012 0.00010 0.00002 -0.00004 0.00001 -0.00007 -0.00013 0.00003 -0.00005 -0.00011 -0.00006 0.00001 0.00006 0.00014 0.00015 0.00022 0.00002 -0.00014 -0.00006 -0.00022 -0.00064 -0.00018 -0.00054 -0.00009 0.00048 0.00069 0.00004 0.00025 -0.00046 -0.00058 0.00001 -0.00011 0.00001 -0.00004 -0.00020 -0.00025 -0.00010 -0.00003 0.00003 0.00010 -0.00010 0.00000 -0.00005 0.00005 0.00014 0.00005 0.00007 -0.00003 0.00002 0.00007 -0.00003 0.00008 -0.00003 -0.00001 0.00000 0.00002 0.00005 -0.00001 0.00004 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00006 0.00009 0.00001 0.00001 -0.00005 0.00002 -0.00002 0.00001 0.00003 0.00001 0.00000 -0.00003 0.00003 0.00002 0.00004 0.00000 -0.00004 0.00000 -0.00002 0.00002 0.00008 -0.00008 0.00007 -0.00010 0.00002 0.00000 -0.00004 0.00000 -0.00002 0.00008 -0.00005 0.00003 0.00004 0.00000 -0.00004 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00006 -0.00004 -0.00002 0.00002 0.00001 -0.00003 0.00000 -0.00007 0.00007 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00014 0.00026 0.00026 0.00045 0.00057 0.00058 -0.00001 0.00000 -0.00031 -0.00030 -0.00069 -0.00071 -0.00038 -0.00039 -0.00012 -0.00023 -0.00027 -0.00014 -0.00025 -0.00030 -0.00014 -0.00025 -0.00030 0.00003 -0.00005 -0.00007 0.00005 -0.00002 -0.00005 0.00006 -0.00001 -0.00004 0.00011 0.00012 0.00014 0.00014 0.00020 0.00021 -0.00014 -0.00015 -0.00015 -0.00016 0.00036 0.00040 0.00038 0.00042 0.00027 0.00013 0.00023 0.00009 -0.00002 -0.00018 0.00002 -0.00014 -0.00032 -0.00008 -0.00018 0.00006 -0.00018 -0.00014 -0.00002 0.00003 0.00015 0.00008 -0.00009 -0.00015 0.00010 0.00016 0.00005 0.00012 0.00004 0.00004 0.00004 -0.00003 0.00001 0.00005 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00006 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00007 0.00016 0.00003 0.00001 -0.00006 0.00000 -0.00002 0.00000 0.00004 -0.00001 0.00000 -0.00008 0.00013 -0.00007 0.00002 -0.00005 0.00002 -0.00002 0.00000 0.00003 0.00015 0.00004 -0.00004 -0.00007 0.00002 -0.00010 -0.00002 0.00008 -0.00018 0.00009 -0.00008 0.00011 0.00007 -0.00014 0.00006 0.00003 0.00017 -0.00020 -0.00002 -0.00010 0.00012 0.00047 -0.00038 -0.00004 0.00000 0.00008 -0.00008 0.00005 -0.00018 0.00012 0.00003 0.00000 -0.00003 -0.00005 0.00005 0.00000 0.00002 -0.00007 0.00005 0.00011 0.00008 0.00019 -0.00016 -0.00019 -0.00007 0.00000 0.00017 0.00025 0.00041 -0.00045 -0.00056 -0.00072 -0.00083 -0.00015 -0.00005 -0.00020 -0.00011 -0.00001 -0.00016 -0.00013 -0.00002 -0.00018 0.00013 -0.00003 -0.00011 0.00007 -0.00009 -0.00017 0.00009 -0.00006 -0.00015 0.00005 0.00013 0.00020 0.00028 0.00035 0.00043 -0.00012 -0.00029 -0.00020 -0.00038 -0.00028 0.00022 -0.00017 0.00033 0.00075 0.00082 0.00027 0.00034 -0.00048 -0.00077 0.00002 -0.00026 -0.00031 -0.00012 -0.00038 -0.00019 -0.00028 -0.00016 0.00001 0.00013 0.00005 0.00008 -0.00014 -0.00011 0.00024 0.00021 0.00012 0.00009 2.40549 2.81135 2.68626 2.66430 2.92051 2.92249 2.09024 2.08941 2.08029 2.09585 2.86678 2.09242 2.09851 2.57421 2.06949 2.06462 2.84674 2.68303 2.68232 2.66891 2.07025 2.66488 2.06895 2.67211 2.07038 2.67472 2.07013 2.07060 2.03822 2.17902 2.06337 1.93359 1.90211 1.89915 1.91328 1.93680 1.87773 1.92932 1.90025 1.91030 1.93159 1.90460 1.88723 1.92160 1.91927 1.92554 1.91854 1.92977 1.84796 2.14140 2.07844 2.06280 2.15118 1.98431 2.14769 2.10737 2.09703 2.07864 2.14981 2.04914 2.07875 2.10066 2.09592 2.08600 2.10297 2.06909 2.11099 2.09742 2.08994 2.09580 2.09633 2.09150 2.09529 2.08973 2.09646 2.09692 -0.67327 -2.79858 1.42506 2.38965 0.26434 -1.79521 0.11838 -3.01963 -2.94994 0.19523 -2.89228 0.26781 0.16960 -2.95350 1.02637 3.13310 -1.07537 -1.08013 1.02660 3.10132 -3.12301 -1.01627 1.05844 -0.80730 -2.92380 1.32739 1.29255 -0.82395 -2.85594 -2.91899 1.24769 -0.78430 0.26823 -2.83740 2.38516 -0.72047 -1.86396 1.31359 0.09639 -3.04911 -3.08085 0.05683 -2.35857 0.66949 0.76463 -2.49049 3.04274 -0.06141 0.01651 -3.08765 -3.06655 0.05691 -0.03369 3.08976 0.00982 -3.12379 3.11418 -0.01943 0.02454 -3.12926 -3.09847 0.03091 -0.01923 3.13594 3.11435 -0.01367 0.00212 3.13013 -3.12724 0.00078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000013 0.004137 0.000938 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.781462e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 8 4 7 8 4 5 15 16 17 18 6 19 20 7 21 22 9 10 11 12 23 13 24 14 25 14 26 27 1.2729 1.4877 1.4215 1.4099 1.5455 1.5465 1.1061 1.1057 1.1008 1.1091 1.517 1.1073 1.1105 1.3622 1.0951 1.0926 1.5064 1.4198 1.4193 1.4123 1.0955 1.4102 1.0948 1.414 1.0956 1.4154 1.0955 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 4 7 4 4 4 5 5 15 2 2 2 3 3 17 3 3 3 6 6 19 5 5 7 2 2 6 1 1 2 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 8 8 5 15 16 15 16 16 3 17 18 17 18 18 6 19 20 19 20 20 7 21 21 6 22 22 2 9 9 10 11 11 12 23 23 13 24 24 14 25 25 14 26 26 13 27 27 116.7862 124.8412 118.2262 110.7857 108.9856 108.8124 109.6238 110.9706 107.5841 110.5333 108.8739 109.4543 110.6756 109.1245 108.1357 110.1006 109.9609 110.3356 109.9187 110.5724 105.8735 122.6892 119.0937 118.1863 123.2516 113.6828 123.0653 120.7443 120.1564 119.0907 123.1481 117.4288 119.1062 120.3591 120.0829 119.5237 120.4881 118.56 120.9438 120.1717 119.7447 120.0822 120.114 119.8308 120.0515 119.7314 120.1226 120.1415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 7 7 8 8 8 4 4 8 8 4 4 7 7 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 19 19 20 20 5 5 21 21 1 1 2 2 8 8 11 11 8 8 10 10 9 9 23 23 9 9 24 24 10 10 25 25 11 11 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 4 4 4 7 7 7 7 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 17 18 3 17 18 6 22 6 22 1 9 1 9 2 17 18 2 17 18 2 17 18 6 19 20 6 19 20 6 19 20 7 21 7 21 7 21 2 22 2 22 10 11 10 11 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 -38.5818 -160.351 81.6387 136.926 15.1567 -102.8535 6.7826 -173.0217 -169.0334 11.1623 -165.6899 15.3762 9.7585 -169.1754 58.8151 179.5162 -61.6028 -61.8808 58.8202 177.7013 -178.9279 -58.2268 60.6542 -46.2624 -167.52 76.0601 74.0541 -47.2036 -163.6234 -167.2512 71.4912 -44.9286 15.3655 -162.5789 136.6483 -41.2961 -106.8171 75.2386 5.5296 -174.6843 -176.5083 3.2778 -135.1206 38.3462 43.8197 -142.7134 174.2931 -3.5659 0.9304 -176.9286 -175.6723 3.3044 -1.9317 177.045 0.5802 -178.9732 178.4511 -1.1023 1.4223 -179.2841 -177.5298 1.7638 -1.1048 179.6714 178.447 -0.7767 0.1077 179.3313 -179.1844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:14,5,12,13,6,3,10,11,7,4,9,8,2,1/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:27O1NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s2s6;s1s2;s8;s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348349 0.000000 4.813067 2.502369 0.000000 3.690862 1.479077 1.526425 0.000000 5.117273 2.922239 1.525065 2.515808 0.000000 4.148002 2.405588 2.489498 2.822561 1.496445 0.000000 2.808182 1.390228 2.814255 2.453935 2.491925 1.339874 0.000000 1.230973 1.405161 3.785268 2.539431 4.325822 3.661819 2.408610 0.000000 2.295102 2.468661 4.318147 2.915696 5.219478 4.873736 3.743320 1.471582 0.000000 3.158776 3.314997 5.013084 3.500853 5.869684 5.621140 4.562759 2.478066 1.391847 0.000000 3.160387 3.314139 4.705199 3.548640 5.828297 5.616582 4.564483 2.476707 1.391762 2.415903 0.000000 4.410918 4.563351 5.929660 4.487367 6.962523 6.880086 5.876335 3.757562 2.410572 1.394703 2.789567 0.000000 4.412200 4.562829 5.671822 4.524812 6.927747 6.876464 5.877786 3.756781 2.410619 2.789594 1.394842 2.415813 0.000000 4.919672 5.073642 6.219574 4.924211 7.433077 7.428568 6.434234 4.255305 2.783724 2.416012 2.416027 1.394919 1.394832 0.000000 4.890680 2.808945 1.098051 2.151565 2.152346 2.856702 3.084449 3.938569 4.459580 5.386152 4.559933 6.252313 5.556510 6.326646 0.000000 5.754723 3.442570 1.095549 2.165938 2.162521 3.428902 3.859048 4.648677 4.941990 5.462870 5.250721 6.200816 6.014797 6.451387 1.763223 0.000000 3.920452 2.126749 2.143509 1.093059 3.452153 3.828973 3.335326 2.698946 2.532962 3.144491 2.836255 3.872790 3.627040 4.078507 2.434536 2.493004 0.000000 4.097494 2.081342 2.169675 1.097132 2.823313 3.195469 2.922755 2.994570 3.255668 3.404068 4.131018 4.367270 4.954897 5.055402 3.065807 2.484359 1.763520 0.000000 5.963077 3.847665 2.150686 3.447199 1.095572 2.131937 3.288080 5.227178 6.131605 6.874064 6.596588 7.932760 7.693648 8.300750 2.385807 2.564211 4.257980 3.852231 0.000000 5.639070 3.458069 2.167427 2.902202 1.095970 2.123335 3.088485 4.829172 5.649324 6.063278 6.408313 7.131023 7.426675 7.749279 3.053475 2.424960 3.875340 2.783912 1.766207 0.000000 4.774268 3.376736 3.467825 3.906880 2.221409 1.085994 2.097818 4.506187 5.817096 6.563843 6.574620 7.864109 7.873214 8.443946 3.743143 4.336264 4.912839 4.214194 2.468287 2.671216 0.000000 2.458726 2.114599 3.884213 3.429261 3.473097 2.099541 1.084814 2.574788 4.039995 4.872948 4.890225 6.233658 6.247296 6.819339 4.045672 4.940013 4.213058 3.846078 4.161920 4.025540 2.408033 0.000000 3.248601 3.381281 5.164158 3.648878 5.785967 5.458493 4.446086 2.701375 2.159856 1.086795 3.404321 2.148911 3.876355 3.397291 5.707472 5.625276 3.586358 3.283910 6.849631 5.821312 6.328350 4.700879 0.000000 3.251687 3.380050 4.618910 3.730463 5.711095 5.450403 4.449544 2.699427 2.159887 3.404375 1.086730 3.876262 2.148819 3.397131 4.233466 5.252786 3.094367 4.533613 6.344657 6.447025 6.348567 4.733094 4.308341 0.000000 5.230028 5.372606 6.666242 5.223217 7.637629 7.595540 6.638800 4.630136 3.395401 2.154005 3.875667 1.086100 3.400002 2.154021 7.100964 6.847881 4.681274 4.905423 8.642635 7.672631 8.561691 6.991933 2.472511 4.962359 0.000000 5.231902 5.371834 6.254528 5.280422 7.581222 7.589721 6.641084 4.628996 3.395467 3.875737 2.154162 3.400076 1.086144 2.154010 5.984132 6.546217 4.317038 5.814413 8.249245 8.156320 8.576569 7.013528 4.962496 2.472382 4.296942 0.000000 5.982766 6.132682 7.120587 5.881650 8.389283 8.464539 7.502448 5.341345 3.869764 3.400191 3.400228 2.154200 2.154115 1.086040 7.217056 7.247908 4.982308 5.966175 9.236808 8.673578 9.493054 7.904505 4.292678 4.292508 2.480893 2.480865 0.000000 1.5189604 0.4125403 0.3703075 -9.91418 -9.90815 -9.90802 -9.90776 -9.90764 -9.90650 -9.90525 -9.89955 -9.89095 -0.97000 -0.87982 -0.79371 -0.74172 -0.70960 -0.69272 -0.68677 -0.62623 -0.58950 -0.56505 -0.55727 -0.53180 -0.49212 -0.47589 -0.44128 -0.42839 -0.42443 -0.41514 -0.40170 -0.39487 -0.38782 -0.38236 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-0.00163 0.00192 -0.00715 -0.00230 -0.00269 0.00232 -0.00013 -0.00442 0.01058 -0.00791 -0.00026 0.00591 0.03070 0.02935 0.07555 -0.05264 0.00390 -0.01562 -0.01962 -0.06650 -0.01033 -0.00377 -0.00576 0.07850 0.03440 0.00090 0.00159 -0.17654 0.00115 -0.00305 0.01779 -0.00029 -0.00910 -0.00005 -0.02416 -0.00277 0.00097 -0.02610 -0.00139 0.00818 -0.30172 -0.03972 0.57456 -0.14166 0.44175 -0.23216 -0.48590 0.32309 -0.10346 -0.11327 0.27472 0.20696 0.04931 0.01202 -0.01003 -0.28071 -0.23943 -0.05522 -0.10425 -1.04344 -0.02596 0.30430 -0.37649 -0.33583 -0.02428 -0.08789 0.43885 0.52071 -0.24966 -0.02409 0.55687 0.66563 0.00513 -0.62109 0.30979 -0.72950 0.44658 -2.04112 -1.66972 0.16432 -0.37151 -0.62387 -0.47699 0.74782 0.19509 0.00303 -0.14902 0.01283 0.32621 0.15549 0.04587 0.25321 0.27422 0.23252 -0.12149 -0.21971 1.02687 1.10211 -3.37257 -0.39997 0.15879 -1.50685 -0.26768 -0.41205 0.22179 -0.45725 0.16458 0.10847 -0.91385 0.00583 -0.38203 0.05869 0.15321 -0.75652 0.58248 0.62164 -0.27528 -0.43468 0.48708 -0.17404 0.12956 -0.00095 0.46988 0.23600 -2.02564 -1.22058 -0.46269 -0.65794 0.20692 0.81399 2.27229 2.79866 0.49181 0.45544 -0.43385 -1.09747 -1.84121 -0.03272 -0.09738 0.02686 0.08966 -0.03590 -0.00223 -0.11421 -0.00987 -0.00663 0.05036 -0.00451 -0.01146 -0.02594 0.01291 0.00226 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13248 0.85920 0.97297 0.85060 1.31551 1.06026 1.02059 0.44078 0.20242 0.37071 1.15917 0.83106 0.82756 0.67920 0.98162 0.96908 1.15019 0.07164 0.05560 0.41402 1.17422 0.81426 0.72316 0.61733 0.85883 0.91020 0.91884 0.04421 0.17882 0.19039 1.17426 0.81423 0.73335 0.62531 0.94927 0.75964 0.94847 0.13216 0.05154 0.19002 1.17421 0.81425 0.72689 0.61222 0.89698 0.88014 0.92421 0.13267 0.07222 0.20023 1.17432 0.81422 0.74105 0.50845 0.93852 0.89369 0.79846 0.11069 0.01017 0.26184 1.17430 0.81425 0.75854 0.41704 0.86252 0.96241 0.80751 -0.03782 0.11448 0.23476 1.17440 0.81392 0.78923 0.25674 0.90112 0.87863 0.75963 0.09054 0.05633 0.19451 1.17426 0.81381 0.75771 0.40094 0.90046 0.81139 0.93490 -0.04481 0.15049 -0.19843 1.17434 0.81400 0.75291 0.53279 0.89590 0.80732 0.93460 0.09772 0.20763 0.17433 1.17434 0.81399 0.75223 0.53425 0.89643 0.80395 0.93712 0.11176 0.19348 0.18116 1.17438 0.81411 0.75648 0.50374 0.88956 0.79499 0.94017 0.06890 0.18268 0.10524 1.17438 0.81411 0.75653 0.50186 0.88828 0.79783 0.93842 0.06003 0.20079 0.09300 1.17438 0.81414 0.75577 0.51671 0.90487 0.80378 0.91731 0.16983 0.21465 -0.03138 0.51580 0.25882 0.51651 0.26859 0.51732 0.23099 0.51818 0.24942 0.51697 0.25891 0.51567 0.26358 0.51840 0.26733 0.51325 0.21040 0.51945 0.22992 0.51928 0.22874 0.52033 0.24468 0.52031 0.24434 0.52021 0.24441 -0.7510 4.4814 0.5240 4.5741 -72.4019 -90.2766 -77.2479 1.9735 0.3225 -1.7072 7.5735 -10.3011 2.7276 1.9735 0.3225 -1.7072 13.8936 11.0898 -0.5521 -8.8907 15.5702 1.5744 20.4155 -1.7954 2.1000 -3.1070 -2939.4060 -753.2828 -328.8295 91.4352 15.9364 9.9304 -2.7972 1.6174 -1.8137 -618.8459 -565.4380 -178.8614 -4.3104 -2.2302 2.6205 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 0 174.13449999999995 AuxInfo=1/0/N:14,5,12,13,6,3,10,11,7,4,9,8,2,1/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:27O1NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s2s6;s1s2;s8;s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333030 0.000000 4.661477 2.492894 0.000000 3.707778 1.487681 1.545463 0.000000 5.048675 2.964658 1.546484 2.544875 0.000000 4.082991 2.449447 2.511078 2.848855 1.517024 0.000000 2.744744 1.421489 2.822130 2.477878 2.527687 1.362224 0.000000 1.272908 1.409904 3.730805 2.568585 4.352243 3.695691 2.429858 0.000000 2.411693 2.514452 4.383772 3.012919 5.325353 4.961701 3.802955 1.506438 0.000000 3.608109 3.102963 4.623650 3.115250 5.578203 5.423430 4.424487 2.573789 1.419832 0.000000 2.908939 3.697696 5.421771 4.214894 6.468148 6.089016 4.897325 2.500745 1.419337 2.447645 0.000000 4.773078 4.487193 5.783575 4.342004 6.858165 6.810352 5.831025 3.857569 2.457138 1.412313 2.824200 0.000000 4.272515 4.913274 6.428618 5.179459 7.591349 7.346610 6.194821 3.808811 2.456483 2.825894 1.410228 2.447018 0.000000 5.046029 5.235941 6.587617 5.235016 7.764274 7.660926 6.591124 4.342771 2.840631 2.449800 2.448454 1.414031 1.415380 0.000000 4.536716 2.748139 1.106107 2.173522 2.182672 2.872239 3.053007 3.757695 4.457280 4.975817 5.262822 6.098065 6.322219 6.690266 0.000000 5.638192 3.439030 1.105681 2.170958 2.199560 3.468969 3.884499 4.607003 5.003997 5.017950 6.011440 6.011633 6.850000 6.852669 1.784644 0.000000 3.891892 2.117682 2.191273 1.100836 3.506329 3.881750 3.370042 2.667551 2.583637 2.627338 3.605354 3.649976 4.395628 4.416807 2.510322 2.503646 0.000000 4.318057 2.131257 2.177517 1.109065 2.790575 3.155247 2.925110 3.171773 3.461943 3.133231 4.794887 4.303001 5.622842 5.423190 3.086915 2.500070 1.789392 0.000000 5.810371 3.891187 2.187890 3.496108 1.107290 2.161484 3.324257 5.220787 6.234715 6.580469 7.277558 7.838089 8.422257 8.673750 2.442695 2.617298 4.343358 3.839712 0.000000 5.734019 3.545781 2.195082 2.932845 1.110478 2.172199 3.173350 4.952724 5.803323 5.802257 7.057115 7.033695 8.092302 8.085474 3.091800 2.459270 3.909961 2.744121 1.769714 0.000000 4.698212 3.421315 3.512620 3.939069 2.261921 1.095129 2.112877 4.539921 5.896172 6.396695 6.988640 7.798769 8.287531 8.645754 3.791450 4.404074 4.975218 4.165186 2.528188 2.727994 0.000000 2.345811 2.112340 3.892735 3.436211 3.537188 2.161801 1.092564 2.547939 4.023934 4.792701 4.981228 6.178840 6.326642 6.839126 4.001913 4.966807 4.215779 3.845833 4.229398 4.149353 2.476675 0.000000 3.909298 2.897202 4.266056 2.743098 5.037570 4.934460 4.084112 2.811039 2.185281 1.095525 3.443328 2.172486 3.920989 3.438567 4.842663 4.620999 2.560763 2.406214 6.098868 5.084760 5.882392 4.549040 0.000000 2.652242 3.920972 5.673379 4.652270 6.640104 6.134160 4.923048 2.664095 2.167722 3.432366 1.094842 3.918355 2.185233 3.446476 5.331908 6.369461 4.152132 5.383442 7.347757 7.360118 6.949369 4.867508 4.338688 0.000000 5.706903 5.190528 6.279387 4.861306 7.309248 7.368732 6.493310 4.743223 3.447289 2.174932 3.919590 1.095597 3.441183 2.180107 6.730222 6.371134 4.222480 4.595479 8.314454 7.328855 8.351792 6.898797 2.495802 5.013450 0.000000 4.954981 5.835301 7.305142 6.145241 8.497139 8.232430 7.066760 4.673599 3.446829 3.921356 2.173881 3.440734 1.095472 2.180889 7.083184 7.724438 5.333118 6.660901 9.270560 9.061903 9.149771 7.134626 5.016389 2.518319 4.348167 0.000000 6.111844 6.313755 7.552009 6.227836 8.769742 8.726049 7.676868 5.438039 3.936344 3.442697 3.441402 2.180638 2.182055 1.095714 7.659650 7.728027 5.363652 6.359581 9.673113 9.050500 9.720310 7.929930 4.342342 4.354343 2.513108 2.514166 0.000000 1.6008182 0.3911054 0.3428868 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= 165 165 165 165 165 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5677 LenP2D= 19403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.01D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 165 165 165 165 165 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -593.957397416811 -593.899965616462 0.057431800349 -594.137444906886 -0.237479290425 -594.161414421075 -0.023969514189 -594.236809927277 -0.075395506202 -594.242370098310 -0.005560171032 -594.243277835963 -0.000907737653 -594.243353611929 -0.000075775966 -594.243357686418 -0.000004074489 -594.243403500671 -0.000045814253 -594.243403830219 -0.000000329548 -594.243403698720 0.000000131500 -594.243403914637 -0.000000215917 -594.243403921712 -0.000000007075 -594.243403922379 -0.000000000667 -594.243403922473 -0.000000000094 -594.243403922485 -0.000000000012 -594.243403922488 -0.000000000003 -594.243403922 18 5.920992399874e+02 -3.071695258728e+03 1.041028057425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502835. IVT= 103596 IEndB= 103596 NGot= 2818572288 MDV= 2722398102 LenX= 2722398102 LenY= 2722370105 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.95482327e-01 1.76313747e+00 2.06145938e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017125718 -0.057683308 -0.006541120 0.012881511 -0.002977412 -0.008002810 -0.001130446 -0.001816272 -0.003576960 0.007151157 0.003099538 0.004766072 -0.003975816 0.001214957 -0.000714202 -0.017572275 0.006003892 -0.000043967 -0.004226884 -0.016905956 -0.000266214 0.000785855 0.036683977 0.004052416 -0.008449502 0.013825732 0.002189350 0.001718457 -0.000801877 0.013490709 0.001450211 0.002447558 -0.013661758 0.005754463 0.000283292 0.010057051 0.005156054 0.002670010 -0.010172995 0.011880854 0.006699730 0.000631827 0.000475361 -0.000527620 -0.005710531 0.003291149 0.005697117 0.002321254 0.006887768 -0.001594771 -0.001565790 -0.000809858 0.004432631 0.007419207 -0.007120249 0.003053337 -0.001565005 -0.003324521 0.004969260 0.007544014 -0.004001203 -0.004913163 -0.000378135 0.006734845 -0.005626143 -0.000432692 -0.003833902 -0.002556554 0.004396509 -0.004119091 -0.001575749 -0.004703486 0.002997675 0.000621447 0.005789404 0.002686016 0.001980452 -0.005596991 0.005838090 0.003295895 0.000274844 0.057683308 0.009833557 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -594.258392214877 -594.258409481677 -0.000017266800 -594.258409472294 0.000000009383 -594.258409549385 -0.000000077091 -594.258409569257 -0.000000019873 -594.258409571729 -0.000000002472 -594.258409571799 -0.000000000070 -594.258409571797 0.000000000002 -594.258409571817 -0.000000000019 -594.258409572 9 5.912149620947e+02 -3.045824559061e+03 1.028683557420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502835. IVT= 103596 IEndB= 103596 NGot= 2818572288 MDV= 2722398102 LenX= 2722398102 LenY= 2722370105 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= 13861 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 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 -18.732295 -14.042010 -9.999352 -9.943117 -9.926949 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0.548356 0.580243 0.600974 0.615588 0.622011 0.648410 0.654765 0.668767 0.687657 0.717155 0.724797 0.754691 0.804053 0.828080 0.866495 0.878075 0.900718 0.909433 0.921038 0.940965 0.955189 0.970323 0.983109 1.009272 1.012247 1.037131 1.064139 1.081614 1.094929 1.137057 1.145576 1.150403 1.176512 1.193254 1.222521 1.257344 1.305182 1.332535 1.409024 1.475549 1.505057 1.694521 22.295373 22.408280 22.498613 22.526390 22.549359 22.581029 22.605873 22.639613 22.649910 22.672601 22.705121 22.768517 31.505525 41.563451 29.117579 22.045747 15.956705 15.958365 15.956268 15.953839 15.954502 15.956067 15.955892 15.955745 15.954672 15.957735 15.957911 15.956558 2.396283 2.081244 1.506775 1.511907 1.557449 1.645796 1.616660 1.654079 1.491866 1.523982 1.465280 1.519524 1.115324 1.183431 1.310348 1.249959 1.414085 1.327393 1.259107 1.307592 1.201191 1.165513 1.192320 1.982399 1.288450 1.138518 1.427740 1.374718 1.296201 1.467731 1.380358 1.436921 1.334742 1.229313 2.278802 1.636898 1.659992 1.392770 1.591428 1.831242 1.278725 1.553445 1.138397 1.662948 1.255319 1.168289 1.181995 1.284360 1.182285 1.285910 1.397331 1.256644 1.376809 1.420769 1.327130 1.489051 1.344991 1.280794 1.297124 1.056890 1.502107 1.332235 1.313767 1.553299 1.278658 1.624175 1.560880 1.250404 1.454914 1.562278 1.590855 1.329888 1.507471 1.456256 1.806643 1.604068 2.076817 1.637964 1.870434 1.944160 1.434963 1.552799 1.866084 1.937365 1.901624 1.624900 1.958462 2.394599 2.133796 2.133936 2.180048 1.800275 2.046785 2.366715 2.127681 2.342310 2.680321 2.282381 1.985825 2.685008 2.597647 1.887526 2.322034 1.962499 2.237553 2.682349 2.436297 2.375902 2.463954 2.736879 2.864323 2.823818 2.892788 2.895777 2.932316 2.956561 2.912542 2.857698 2.900490 3.069310 2.920840 2.959038 2.703766 2.626782 2.737100 2.751962 2.804744 2.674720 2.621640 2.676086 2.712527 2.672789 2.678145 2.780923 2.974629 3.037105 3.569473 5.180222 57.408221 57.400269 57.408974 57.409884 57.406472 57.401428 57.400456 57.385737 57.389964 57.396647 57.388439 57.381420 80.073181 105.844441 5.912149620947D+02 PT2535.200S 2017-07-17T17:36:01.000+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 O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.225510 -0.139138 -0.430259 -0.378265 -0.434030 -0.251421 -0.107991 0.084935 0.299298 -0.391535 -0.398708 -0.230260 -0.225242 -0.240064 0.225381 0.214905 0.251682 0.232402 0.224115 0.220754 0.214272 0.276353 0.250627 0.251973 0.234991 0.235352 0.235383 0.00000 -9.92553 -9.91860 -9.91693 -9.91631 -9.91420 -9.91292 -9.90815 -9.90641 -9.89776 -0.94660 -0.86484 -0.78570 -0.73343 -0.70252 -0.68779 -0.68346 -0.62280 -0.58329 -0.56330 -0.55363 -0.52634 -0.48380 -0.47801 -0.44088 -0.42406 -0.41652 -0.40696 -0.40126 -0.39435 -0.38398 -0.37897 -0.36901 -0.35420 -0.35104 -0.33205 -0.31988 -0.31354 -0.30632 -0.30306 -0.29462 -0.26509 -0.23619 -0.23504 -0.20094 -0.18330 -0.07311 -0.04582 -0.02050 0.01826 0.08097 0.08414 0.08523 0.09656 0.11009 0.11311 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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 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 -18.73230 -14.04201 -9.99935 -9.94312 -9.92695 -9.92553 -9.91860 -9.91693 -9.91631 -9.91420 -9.91292 -9.90815 -9.90641 -9.89776 -0.94660 -0.86484 -0.78570 -0.73343 -0.70252 -0.68779 -0.68346 -0.62280 -0.58329 -0.56330 -0.55363 -0.52634 -0.48380 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13253 0.85918 0.97215 0.87193 1.31666 1.03506 1.02002 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0.81416 0.75752 0.53090 0.92298 0.77465 0.89976 0.14632 0.21863 -0.01152 0.51176 0.26228 0.51294 0.27816 0.51431 0.23343 0.51401 0.27332 0.51171 0.26537 0.51015 0.27652 0.51365 0.27618 0.50863 0.22006 0.51704 0.24305 0.51194 0.22187 0.51581 0.25399 0.51550 0.25279 0.51555 0.25249 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.271488 -0.177068 -0.428510 -0.376603 -0.428664 -0.243437 -0.097069 0.155252 0.231426 -0.312823 -0.366777 -0.248187 -0.225732 -0.227825 0.225957 0.208906 0.252258 0.212676 0.222924 0.213328 0.210172 0.271317 0.239907 0.266191 0.230201 0.231703 0.231965 0.00000 -6.37520247e-02 1.54969775e+00 7.87858198e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1620 3.9389 2.0025 4.4217 -69.0892 -88.2132 -80.7994 0.0952 -2.1506 -1.4375 10.2781 -8.8459 -1.4321 0.0952 -2.1506 -1.4375 27.5767 -11.1341 23.6595 -10.1151 7.7069 2.5326 20.8049 1.5014 17.7996 4.2234 -3081.9674 -628.1733 -401.0851 86.9740 42.2669 20.3435 -120.9845 59.4588 -96.3839 -662.4468 -615.1141 -188.0360 -10.1269 30.6155 1.3704 0 -594.2584096 5.132E-9 2.152E-5 7.6414969,-6.5767286,-1.0647683,0.0708116,-1.598939,-1.0687781 C01 [X(C12H13N1O1)] -0.063752 1.5496978 0.7878582 @ 0.000004808 -0.000020048 -0.000008043 0.000038120 -0.000003511 -0.000001549 0.000009960 0.000018844 0.000015674 -0.000031026 -0.000005360 -0.000003266 -0.000051358 0.000002103 -0.000019648 0.000026372 -0.000023882 0.000000979 0.000001238 0.000002185 -0.000020278 -0.000000038 0.000034684 -0.000031728 -0.000049665 -0.000009851 0.000108615 0.000007311 -0.000006450 -0.000035240 0.000063069 0.000029964 -0.000050676 0.000007523 0.000020426 -0.000002646 -0.000023008 -0.000016013 -0.000021232 -0.000003061 0.000001892 0.000014953 0.000000920 -0.000003810 0.000003459 -0.000003561 -0.000006738 0.000003454 0.000000953 0.000007991 0.000004342 0.000001423 -0.000002291 0.000002293 0.000009375 -0.000007668 0.000006310 0.000012355 -0.000007100 0.000005192 -0.000005637 0.000004728 -0.000007779 -0.000014931 -0.000001760 0.000007856 0.000012300 -0.000013027 0.000009587 -0.000011549 -0.000007350 0.000006198 -0.000000706 -0.000001422 0.000001799 0.000001982 0.000005712 0.000003935 -0.000003169 0.000007750 0.000007437 174.13449999999995 AuxInfo=1/0/N:14,5,12,13,6,3,10,11,7,4,9,8,2,1/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:27O1NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s2s6;s1s2;s8;s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000142787 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:14,5,12,13,6,3,10,11,7,4,9,8,2,1/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:27O1NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s2s6;s1s2;s8;s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12401.inp" -scrdir="/scratch/" chk=000142787-Freq.chk nprocshared=8 mem=21GB #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 000142787 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000212 0.000043 0.019031 0.005746 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.650040e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 831.6676129327 166 388 166 50 50 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 27 27 27 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 0 174.13449999999995 AuxInfo=1/0/N:14,5,12,13,6,3,10,11,7,4,9,8,2,1/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:27O1NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s2s6;s1s2;s8;s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333030 0.000000 4.661478 2.492895 0.000000 3.707778 1.487681 1.545463 0.000000 5.048675 2.964658 1.546484 2.544875 0.000000 4.082992 2.449447 2.511078 2.848855 1.517025 0.000000 2.744745 1.421490 2.822130 2.477878 2.527687 1.362223 0.000000 1.272908 1.409903 3.730805 2.568584 4.352242 3.695690 2.429859 0.000000 2.411694 2.514452 4.383773 3.012919 5.325353 4.961701 3.802955 1.506438 0.000000 3.608109 3.102963 4.623650 3.115250 5.578203 5.423430 4.424488 2.573789 1.419831 0.000000 2.908939 3.697697 5.421772 4.214895 6.468148 6.089016 4.897326 2.500745 1.419337 2.447645 0.000000 4.773078 4.487193 5.783575 4.342004 6.858165 6.810352 5.831025 3.857569 2.457138 1.412313 2.824200 0.000000 4.272515 4.913273 6.428618 5.179459 7.591349 7.346610 6.194821 3.808811 2.456483 2.825894 1.410228 2.447018 0.000000 5.046029 5.235941 6.587617 5.235016 7.764273 7.660926 6.591124 4.342772 2.840631 2.449800 2.448454 1.414031 1.415380 0.000000 4.536716 2.748139 1.106107 2.173521 2.182671 2.872239 3.053007 3.757694 4.457280 4.975816 5.262823 6.098064 6.322218 6.690265 0.000000 5.638193 3.439031 1.105681 2.170958 2.199560 3.468970 3.884500 4.607003 5.003997 5.017951 6.011441 6.011633 6.850000 6.852669 1.784644 0.000000 3.891891 2.117682 2.191273 1.100836 3.506329 3.881750 3.370042 2.667551 2.583636 2.627338 3.605354 3.649976 4.395628 4.416807 2.510321 2.503646 0.000000 4.318057 2.131258 2.177517 1.109065 2.790574 3.155247 2.925110 3.171773 3.461943 3.133231 4.794887 4.303002 5.622843 5.423190 3.086914 2.500070 1.789392 0.000000 5.810372 3.891188 2.187890 3.496108 1.107290 2.161485 3.324257 5.220787 6.234715 6.580469 7.277558 7.838089 8.422257 8.673750 2.442695 2.617299 4.343358 3.839712 0.000000 5.734019 3.545782 2.195081 2.932845 1.110478 2.172199 3.173350 4.952724 5.803323 5.802257 7.057115 7.033695 8.092302 8.085474 3.091799 2.459270 3.909961 2.744121 1.769715 0.000000 4.698213 3.421315 3.512620 3.939068 2.261922 1.095129 2.112876 4.539921 5.896172 6.396695 6.988640 7.798769 8.287531 8.645754 3.791450 4.404074 4.975218 4.165186 2.528189 2.727994 0.000000 2.345812 2.112339 3.892735 3.436210 3.537187 2.161800 1.092564 2.547938 4.023934 4.792700 4.981229 6.178840 6.326642 6.839127 4.001913 4.966807 4.215778 3.845833 4.229399 4.149353 2.476675 0.000000 3.909298 2.897202 4.266056 2.743099 5.037570 4.934460 4.084113 2.811040 2.185281 1.095525 3.443328 2.172485 3.920989 3.438567 4.842663 4.620999 2.560763 2.406215 6.098868 5.084761 5.882392 4.549041 0.000000 2.652242 3.920972 5.673380 4.652270 6.640104 6.134160 4.923049 2.664095 2.167723 3.432367 1.094843 3.918355 2.185233 3.446476 5.331908 6.369462 4.152132 5.383443 7.347757 7.360118 6.949370 4.867508 4.338689 0.000000 5.706903 5.190528 6.279387 4.861307 7.309248 7.368732 6.493311 4.743224 3.447288 2.174932 3.919590 1.095597 3.441183 2.180107 6.730222 6.371134 4.222480 4.595480 8.314454 7.328855 8.351792 6.898797 2.495802 5.013450 0.000000 4.954980 5.835300 7.305143 6.145241 8.497139 8.232430 7.066760 4.673599 3.446829 3.921356 2.173881 3.440735 1.095472 2.180890 7.083183 7.724438 5.333118 6.660901 9.270560 9.061903 9.149770 7.134625 5.016389 2.518318 4.348167 0.000000 6.111843 6.313754 7.552009 6.227835 8.769742 8.726049 7.676868 5.438039 3.936343 3.442696 3.441401 2.180638 2.182054 1.095713 7.659650 7.728027 5.363652 6.359581 9.673113 9.050500 9.720310 7.929929 4.342341 4.354342 2.513108 2.514165 0.000000 C12H13NO 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 0 174.13449999999995 AuxInfo=1/0/N:14,5,12,13,6,3,10,11,7,4,9,8,2,1/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,14.1/rA:27O1NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s2s6;s1s2;s8;s9;s9;s10;s11;s12s13;s3;s3;s4;s4;s5;s5;s6;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6008180 0.3911054 0.3428868 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= 6105 NPrTT= 31209 LenC2= 5677 LenP2D= 19403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.01D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 165 165 165 165 165 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -593.989784027643 -593.882736062638 0.107047965005 -594.146972545464 -0.264236482826 -594.173551508246 -0.026578962782 -594.248352184541 -0.074800676296 -594.257352053820 -0.008999869278 -594.258355479447 -0.001003425627 -594.258459262578 -0.000103783131 -594.258466829005 -0.000007566427 -594.258407235868 0.000059593137 -594.258407145408 0.000000090460 -594.258407504509 -0.000000359101 -594.258407578205 -0.000000073696 -594.258407583694 -0.000000005489 -594.258407584074 -0.000000000380 -594.258407584139 -0.000000000065 -594.258407584143 -0.000000000004 -594.258407584144 -0.000000000001 -594.258407584 18 5.912149701510e+02 -3.045824553523e+03 1.028683562855e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98503111. IVT= 103872 IEndB= 103872 NGot= 2818572288 MDV= 2722397826 LenX= 2722397826 LenY= 2722369829 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407262. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.90D-15 1.19D-09 XBig12= 4.59D+02 1.22D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.90D-15 1.19D-09 XBig12= 1.09D+02 1.90D+00. 81 vectors produced by pass 2 Test12= 6.90D-15 1.19D-09 XBig12= 3.43D-01 5.88D-02. 81 vectors produced by pass 3 Test12= 6.90D-15 1.19D-09 XBig12= 1.49D-04 1.40D-03. 51 vectors produced by pass 4 Test12= 6.90D-15 1.19D-09 XBig12= 1.43D-08 9.43D-06. 5 vectors produced by pass 5 Test12= 6.90D-15 1.19D-09 XBig12= 1.47D-12 9.71D-08. 2 vectors produced by pass 6 Test12= 6.90D-15 1.19D-09 XBig12= 5.56D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 382 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.915 -0.887 124.481 9.790 12.067 87.973 365.489 12.596 262.424 27.156 42.541 156.850 (Enter /mnt/data/applications/G09/g09/l716.exe) PT943.300S 2017-07-17T17:38:07.000+02:00 -18.73229 -14.04200 -9.99934 -9.94312 -9.92695 -9.92553 -9.91861 -9.91693 -9.91632 -9.91421 -9.91292 -9.90815 -9.90641 -9.89776 -0.94660 -0.86483 -0.78570 -0.73343 -0.70252 -0.68779 -0.68346 -0.62280 -0.58329 -0.56330 -0.55363 -0.52634 -0.48380 -0.47801 -0.44088 -0.42406 -0.41652 -0.40696 -0.40126 -0.39435 -0.38398 -0.37897 -0.36901 -0.35420 -0.35104 -0.33205 -0.31988 -0.31354 -0.30632 -0.30306 -0.29462 -0.26509 -0.23619 -0.23504 -0.20094 -0.18330 -0.07312 -0.04582 -0.02050 0.01827 0.08097 0.08414 0.08522 0.09656 0.11009 0.11311 0.12419 0.12851 0.13320 0.14277 0.15363 0.15430 0.15881 0.16213 0.17058 0.17746 0.19412 0.20252 0.20988 0.21405 0.22386 0.24240 0.24473 0.25749 0.26385 0.27375 0.27394 0.28400 0.28951 0.29454 0.31299 0.32348 0.32683 0.33641 0.34321 0.35299 0.36011 0.36146 0.37271 0.37835 0.38114 0.38739 0.39329 0.40617 0.41294 0.42211 0.43155 0.43578 0.44621 0.45618 0.46557 0.48721 0.49752 0.50564 0.51649 0.54381 0.54835 0.58024 0.60096 0.61559 0.62203 0.64844 0.65476 0.66867 0.68770 0.71714 0.72481 0.75468 0.80410 0.82806 0.86650 0.87808 0.90073 0.90944 0.92103 0.94097 0.95519 0.97035 0.98308 1.00929 1.01224 1.03712 1.06414 1.08162 1.09494 1.13707 1.14565 1.15040 1.17651 1.19326 1.22253 1.25734 1.30517 1.33252 1.40902 1.47554 1.50505 1.69456 22.29537 22.40828 22.49862 22.52639 22.54935 22.58103 22.60587 22.63961 22.64991 22.67259 22.70512 22.76851 31.50554 41.56345 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.271559 -0.177032 -0.428408 -0.376806 -0.428673 -0.243456 -0.097012 0.155285 0.231507 -0.312782 -0.366990 -0.248141 -0.225672 -0.227859 0.225941 0.208896 0.252300 0.212703 0.222936 0.213346 0.210160 0.271290 0.239894 0.266260 0.230204 0.231681 0.231989 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 O N C C C C C C C C C C C C -0.271559 -0.177032 0.006429 0.088197 0.007609 -0.033297 0.174278 0.155285 0.231507 -0.072887 -0.100730 -0.017937 0.006010 0.004129 0.00000 -1.38171792e-01 -1.72291641e+00 1.98207099e-01 2.10914683e+02 -8.87262356e-01 1.24480868e+02 9.78954553e+00 1.20669897e+01 8.79733486e+01 -10.2457 0.0006 0.0007 0.0008 2.5706 8.7191 50.4950 62.0794 85.4211 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.4623 62.0442 85.4087 103.8651 189.5738 221.9967 252.5588 281.4407 314.4391 371.8001 406.3970 424.0703 456.6011 515.1363 546.4718 605.0974 614.3143 673.7583 696.9666 706.5981 734.4403 743.6403 787.3789 854.7602 859.5108 874.6513 907.0076 936.4174 946.5408 958.6786 982.4864 987.1703 989.9996 1000.5736 1027.3572 1066.3816 1078.7603 1085.2850 1121.1229 1140.2618 1173.6065 1180.3763 1189.6927 1227.8726 1259.8526 1289.1033 1316.4323 1323.7151 1338.4296 1342.6559 1352.8123 1380.0729 1392.7781 1432.3730 1456.6272 1464.7763 1474.9744 1480.1245 1547.5018 1589.3401 1609.2859 1664.7716 2958.0264 2971.2539 2999.4621 3020.5485 3064.9011 3091.6526 3126.8452 3136.2135 3147.2207 3147.9003 3158.2595 3169.3979 3186.8223 4.2284 3.4063 3.4924 4.8607 3.5212 3.3387 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