Gaussian 09 GINC-KIMIK2025 CBGUSER 000280754 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.0999999999999 0 1 AuxInfo=1/0/N:14,15,13,7,8,10,9,11,12,6,3,4,5,2,1/CRV:7.3,8.3,9.3,11.1,12.1,13.1/rA:30OOO1O1O1NCCC3CC3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s6s7;s6;s2s4s8;s1s5s10;s1;s13;s2;s7;s7;s8;s8;s10;s10;s6;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31333.inp" -scrdir="/scratch/" chk=000280754.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000280754 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 5 6 6 6 7 7 7 7 8 8 8 10 10 10 13 13 13 14 14 14 15 15 15 12 13 11 15 9 11 12 9 10 22 8 9 16 17 11 18 19 12 20 21 14 23 24 25 26 27 28 29 30 1.3731 1.4665 1.3773 1.4529 1.218 1.2085 1.2058 1.4069 1.4712 1.0193 1.5273 1.5154 1.1106 1.1167 1.5018 1.113 1.1198 1.5188 1.1187 1.1278 1.513 1.1054 1.1049 1.0971 1.0972 1.1011 1.0942 1.095 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 11 9 9 10 8 8 8 9 9 16 7 7 7 11 11 18 3 3 6 6 6 6 12 12 20 2 2 4 1 1 5 1 1 1 14 14 23 13 13 13 25 25 26 2 2 2 28 28 29 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 15 10 22 22 9 16 17 16 17 17 11 18 19 18 19 19 6 7 7 12 20 21 20 21 21 4 8 8 5 10 10 14 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 118.044 116.8662 119.2655 121.3571 115.0925 110.456 110.1983 109.8425 111.2751 109.7408 105.2007 110.8966 111.2471 110.4626 110.8446 109.4662 103.6953 120.7149 124.7887 114.4289 113.8859 109.4975 110.0215 108.4838 108.5661 106.0812 122.0176 108.4101 129.5721 122.7811 110.3611 126.8461 109.8376 100.6228 108.3524 113.4913 112.774 110.9798 111.3874 111.8242 111.2288 107.6782 107.2398 107.2485 108.903 110.197 102.605 110.7974 111.9588 112.0515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 15 15 11 11 11 10 10 22 22 9 9 9 22 22 22 9 9 9 16 16 16 17 17 17 8 8 16 16 17 17 7 7 18 18 19 19 6 6 20 20 21 21 1 1 1 23 23 23 24 24 24 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 13 13 13 11 11 15 15 15 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 5 10 14 23 24 4 8 28 29 30 3 7 3 7 12 20 21 12 20 21 11 18 19 11 18 19 11 18 19 3 6 3 6 3 6 2 4 2 4 2 4 1 5 1 5 1 5 25 26 27 25 26 27 25 26 27 0.1937 179.0279 -77.6396 162.4392 45.9505 1.8724 -177.9775 71.6387 -50.0879 -169.5718 10.3406 -172.5093 165.9509 -16.8989 109.296 -129.0611 -12.8441 -47.7885 73.8544 -169.9286 -162.6307 73.5127 -41.0834 74.0111 -49.8456 -164.4417 -41.4421 -165.2988 80.1051 9.3217 -167.6949 132.0532 -44.9633 -111.9272 71.0562 -162.5177 17.6474 -38.4312 141.7339 75.3521 -104.4828 14.4279 -166.7969 -107.775 71.0002 137.3666 -43.8582 -171.7843 -51.244 68.6385 -60.0391 60.5012 -179.6163 67.2527 -172.207 -52.3245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 180 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6118 LenP2D= 19757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.42D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00086 0.00106 0.00251 0.00454 0.00590 0.00684 0.00770 0.00979 0.01666 0.01992 0.02102 0.03202 0.03733 0.04161 0.04195 0.04864 0.05115 0.05421 0.05500 0.05573 0.05633 0.05846 0.05927 0.06550 0.09206 0.09573 0.10152 0.10498 0.10523 0.11676 0.12755 0.13123 0.13756 0.14330 0.15276 0.15856 0.16008 0.16016 0.16057 0.16100 0.16325 0.21373 0.21936 0.21981 0.22475 0.23946 0.24229 0.24917 0.25082 0.25139 0.25377 0.25964 0.26906 0.28313 0.29972 0.30867 0.30982 0.31330 0.31638 0.31906 0.31973 0.32280 0.32446 0.32594 0.33116 0.33191 0.33579 0.34017 0.34059 0.34218 0.34275 0.34508 0.35210 0.36294 0.37641 0.39332 0.43744 0.44481 0.49399 0.50641 0.79318 0.98616 1.01599 RFO step: Lambda=-3.66893306D-09. 1 2 3 0.00143133 0.00000113 0.00000000 0.00000100 0.00000003 0.00000003 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 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 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 2.64169 2.83482 2.64061 2.80349 2.40309 2.36912 2.36049 2.60773 2.76565 1.93144 2.90736 2.89795 2.09005 2.09367 2.86549 2.08515 2.09558 2.87541 2.09329 2.09272 2.89121 2.08143 2.08581 2.08945 2.08544 2.08375 2.08436 2.08439 2.07651 2.03732 2.01883 2.10782 2.12650 2.04849 1.93916 1.94025 1.89219 1.93672 1.89380 1.85882 1.95908 1.96099 1.88679 1.90878 1.89646 1.84722 2.12130 2.14739 2.01410 1.97776 1.93639 1.93412 1.88544 1.88766 1.83608 2.14272 1.92965 2.21060 2.16223 1.95238 2.16857 1.93061 1.80668 1.88641 1.96162 1.94691 1.92544 1.91102 1.93918 1.93534 1.88742 1.88622 1.90327 1.92427 1.92533 1.82824 1.90411 1.94025 1.94094 -0.01648 3.13002 -1.50791 2.67043 0.62818 0.03240 -3.08800 1.04472 -1.05946 3.13354 0.02894 -3.08360 3.14002 0.02747 3.09544 -1.06323 0.96973 -0.01696 2.10756 -2.14267 -2.75488 1.36842 -0.66348 1.36221 -0.79767 -2.82957 -0.67532 -2.83520 1.41608 0.46908 -2.70204 2.63717 -0.53395 -1.60952 1.50254 -2.82666 0.33714 -0.63791 2.52589 1.37076 -1.74862 0.00537 -3.13129 -2.14740 0.99912 2.15686 -0.97980 -3.06310 -0.97942 1.14029 -1.05328 1.03039 -3.13308 1.11977 -3.07974 -0.96003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00005 -0.00006 0.00006 -0.00001 0.00004 0.00004 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00006 0.00000 0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 0.00004 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00005 -0.00001 0.00000 0.00001 0.00004 -0.00006 0.00003 0.00005 -0.00008 -0.00011 0.00004 -0.00001 0.00005 0.00000 0.00004 0.00003 0.00003 -0.00003 0.00002 -0.00002 -0.00002 -0.00005 0.00001 -0.00001 0.00001 -0.00002 0.00006 0.00004 0.00007 -0.00068 -0.00070 -0.00075 -0.00001 -0.00003 0.00131 0.00132 0.00125 0.00020 0.00018 -0.00038 -0.00040 -0.00005 -0.00009 -0.00006 0.00051 0.00046 0.00049 -0.00043 -0.00045 -0.00047 -0.00045 -0.00048 -0.00050 -0.00045 -0.00048 -0.00050 0.00060 0.00062 0.00060 0.00062 0.00064 0.00066 0.00049 0.00046 0.00050 0.00047 0.00053 0.00050 -0.00051 -0.00047 -0.00050 -0.00047 -0.00047 -0.00044 -0.00012 -0.00006 -0.00009 -0.00012 -0.00006 -0.00008 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00004 0.00006 0.00005 0.00006 0.00002 0.00005 0.00024 0.00024 0.00023 0.00003 0.00000 -0.00009 -0.00012 0.00012 0.00015 0.00013 0.00023 0.00027 0.00024 -0.00003 -0.00004 -0.00007 -0.00003 -0.00004 -0.00007 -0.00007 -0.00008 -0.00010 0.00018 0.00021 0.00019 0.00022 0.00020 0.00023 0.00032 0.00035 0.00034 0.00037 0.00036 0.00039 -0.00013 -0.00010 -0.00014 -0.00010 -0.00015 -0.00012 0.00005 0.00004 0.00003 0.00005 0.00005 0.00004 0.00006 0.00006 0.00005 -0.00009 0.00004 -0.00005 0.00004 -0.00002 0.00003 0.00003 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00003 -0.00003 0.00001 -0.00003 0.00003 -0.00002 0.00004 -0.00002 0.00001 -0.00003 0.00003 -0.00004 0.00005 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00004 -0.00006 0.00002 0.00004 -0.00006 -0.00011 0.00004 -0.00002 0.00006 0.00000 0.00004 0.00004 0.00001 -0.00003 0.00002 -0.00002 -0.00002 -0.00005 0.00001 -0.00002 0.00001 -0.00002 0.00007 0.00005 0.00012 -0.00062 -0.00065 -0.00070 0.00001 0.00002 0.00155 0.00156 0.00149 0.00023 0.00018 -0.00046 -0.00052 0.00007 0.00006 0.00006 0.00074 0.00072 0.00073 -0.00046 -0.00049 -0.00054 -0.00048 -0.00052 -0.00057 -0.00052 -0.00055 -0.00060 0.00077 0.00083 0.00078 0.00084 0.00084 0.00090 0.00081 0.00082 0.00084 0.00084 0.00089 0.00089 -0.00064 -0.00057 -0.00064 -0.00057 -0.00062 -0.00055 -0.00007 -0.00002 -0.00005 -0.00007 -0.00001 -0.00005 0.00003 0.00008 0.00005 2.64160 2.83486 2.64056 2.80353 2.40307 2.36915 2.36053 2.60775 2.76565 1.93144 2.90738 2.89794 2.09004 2.09366 2.86551 2.08514 2.09558 2.87543 2.09328 2.09272 2.89120 2.08143 2.08580 2.08945 2.08544 2.08377 2.08436 2.08438 2.07651 2.03735 2.01883 2.10783 2.12650 2.04846 1.93912 1.94025 1.89215 1.93675 1.89378 1.85886 1.95905 1.96101 1.88676 1.90880 1.89642 1.84727 2.12132 2.14736 2.01411 1.97777 1.93639 1.93413 1.88542 1.88765 1.83608 2.14274 1.92969 2.21054 2.16225 1.95242 2.16850 1.93050 1.80672 1.88639 1.96167 1.94691 1.92547 1.91106 1.93920 1.93531 1.88743 1.88620 1.90325 1.92422 1.92534 1.82822 1.90413 1.94023 1.94101 -0.01643 3.13014 -1.50852 2.66979 0.62749 0.03241 -3.08799 1.04627 -1.05790 3.13503 0.02918 -3.08342 3.13955 0.02695 3.09551 -1.06318 0.96979 -0.01622 2.10828 -2.14194 -2.75535 1.36793 -0.66403 1.36173 -0.79819 -2.83014 -0.67584 -2.83575 1.41548 0.46985 -2.70121 2.63795 -0.53311 -1.60868 1.50344 -2.82585 0.33796 -0.63707 2.52673 1.37165 -1.74773 0.00474 -3.13186 -2.14804 0.99855 2.15624 -0.98035 -3.06317 -0.97944 1.14024 -1.05335 1.03038 -3.13313 1.11980 -3.07966 -0.95998 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.006686 0.001431 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.293777e-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 R29 1 1 2 2 3 4 5 6 6 6 7 7 7 7 8 8 8 10 10 10 13 13 13 14 14 14 15 15 15 12 13 11 15 9 11 12 9 10 22 8 9 16 17 11 18 19 12 20 21 14 23 24 25 26 27 28 29 30 1.3979 1.5001 1.3974 1.4835 1.2717 1.2537 1.2491 1.38 1.4635 1.0221 1.5385 1.5335 1.106 1.1079 1.5164 1.1034 1.1089 1.5216 1.1077 1.1074 1.53 1.1014 1.1038 1.1057 1.1036 1.1027 1.103 1.103 1.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 11 9 9 10 8 8 8 9 9 16 7 7 7 11 11 18 3 3 6 6 6 6 12 12 20 2 2 4 1 1 5 1 1 1 14 14 23 13 13 13 25 25 26 2 2 2 28 28 29 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 15 10 22 22 9 16 17 16 17 17 11 18 19 18 19 19 6 7 7 12 20 21 20 21 21 4 8 8 5 10 10 14 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 116.73 115.6702 120.7689 121.8396 117.3696 111.1054 111.1679 108.4143 110.9659 108.5066 106.5026 112.2468 112.3565 108.105 109.3648 108.659 105.8381 121.5417 123.0367 115.3994 113.3175 110.9469 110.8169 108.0279 108.1547 105.1999 122.7688 110.5606 126.6579 123.8865 111.8631 124.2498 110.6157 103.5151 108.0834 112.3923 111.5496 110.3193 109.4934 111.1071 110.8866 108.141 108.0724 109.0495 110.2526 110.3135 104.7503 109.0975 111.1683 111.2078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 12 12 12 15 15 11 11 11 10 10 22 22 9 9 9 22 22 22 9 9 9 16 16 16 17 17 17 8 8 16 16 17 17 7 7 18 18 19 19 6 6 20 20 21 21 1 1 1 23 23 23 24 24 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 13 13 12 12 13 13 13 11 11 15 15 15 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 5 10 14 23 24 4 8 28 29 30 3 7 3 7 12 20 21 12 20 21 11 18 19 11 18 19 11 18 19 3 6 3 6 3 6 2 4 2 4 2 4 1 5 1 5 1 5 25 26 27 25 26 27 25 26 -0.9443 179.3372 -86.3968 153.0046 35.9922 1.8563 -176.9295 59.8582 -60.7025 179.5388 1.6583 -176.6774 179.9096 1.5739 177.3557 -60.9187 55.5615 -0.9715 120.7541 -122.7657 -157.8433 78.4048 -38.0147 78.0489 -45.7031 -162.1225 -38.6929 -162.4449 81.1356 26.8763 -154.8157 151.0988 -30.5932 -92.2187 86.0894 -161.9558 19.3169 -36.5497 144.723 78.5388 -100.1885 0.3079 -179.4095 -123.0372 57.2455 123.579 -56.1383 -175.5024 -56.1168 65.3338 -60.3487 59.0369 -179.5124 64.1581 -176.4563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.0999999999999 AuxInfo=1/0/N:14,15,13,7,8,10,9,11,12,6,3,4,5,2,1/CRV:7.3,8.3,9.3,11.1,12.1,13.1/rA:30OOO1O1O1NCCC3CC3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s6s7;s6;s2s4s8;s1s5s10;s1;s13;s2;s7;s7;s8;s8;s10;s10;s6;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.947748 0.000000 4.233638 5.016334 0.000000 6.604607 2.263258 4.924009 0.000000 2.265520 9.232895 4.617370 8.286652 0.000000 2.613899 6.061776 2.283276 5.243018 3.649711 0.000000 4.413223 3.668596 2.426141 2.881465 5.804558 2.457518 0.000000 5.775661 2.336395 2.784518 2.455267 6.944995 3.767358 1.527323 0.000000 3.607350 4.834231 1.217976 4.309006 4.538436 1.406912 1.515423 2.499406 0.000000 2.375605 7.315438 2.766268 6.608897 2.440756 1.471211 3.826291 4.980969 2.483465 0.000000 6.670325 1.377275 4.220938 1.208520 8.103373 4.944283 2.494870 1.501797 3.809015 6.257675 0.000000 1.373142 8.212170 3.802979 7.205769 1.205846 2.506139 4.689383 5.919952 3.500894 1.518792 7.046903 0.000000 1.466527 9.012199 5.531230 7.473821 2.729965 4.065213 5.631148 6.956502 4.958298 3.755250 7.698305 2.435107 0.000000 2.438385 10.246363 6.640212 8.685427 3.149220 4.899044 6.734362 8.148531 6.023500 4.407192 8.922095 3.106328 1.512973 0.000000 9.053034 1.452906 6.411660 2.688587 10.480351 7.334411 4.886586 3.700333 6.163752 8.636175 2.411723 9.446389 10.012175 11.258967 0.000000 4.734422 3.964301 3.207433 3.139808 6.244606 2.662154 1.110562 2.176545 2.179718 4.113152 2.869532 5.070767 5.983568 6.906295 5.090923 0.000000 4.111912 3.958077 3.096068 2.541615 5.785433 2.827408 1.116664 2.176573 2.164853 4.156111 2.612621 4.677169 5.126396 6.313211 4.966586 1.769353 0.000000 6.400076 2.470238 3.000227 3.253944 7.390424 4.093721 2.191719 1.113024 2.882561 5.235326 2.164209 6.380541 7.685443 8.785822 3.896677 2.474500 3.101943 0.000000 5.830389 2.731380 2.457566 3.077294 6.746427 4.011876 2.186900 1.119811 2.620279 4.997285 2.151800 5.845381 6.953266 8.239330 4.069215 3.097457 2.665581 1.755841 0.000000 3.024066 7.991715 3.575710 7.350945 2.851712 2.124726 4.515257 5.684998 3.265320 1.118655 6.976440 2.153001 4.326293 4.630060 9.326054 4.567247 4.950011 5.779022 5.819012 0.000000 3.220905 7.244821 2.312135 6.834616 2.711355 2.138324 4.066778 4.934027 2.563353 1.127763 6.322071 2.160858 4.496283 5.252651 8.623085 4.528444 4.525104 5.101494 4.741668 1.795035 0.000000 2.351060 6.288126 3.189541 5.147542 3.922919 1.019312 2.633915 4.121121 2.123890 2.115510 5.067705 2.720430 3.707712 4.445614 7.447790 2.590221 2.723626 4.545852 4.533034 2.570368 3.023787 0.000000 1.992532 8.624670 5.746774 6.895970 3.740275 4.294885 5.423167 6.735106 5.042860 4.347850 7.276659 3.243903 1.105364 2.200949 9.504768 5.757068 4.734144 7.559932 6.800423 4.992147 5.122511 3.777808 0.000000 2.095650 9.292478 5.615993 7.865136 2.537035 4.543641 6.054469 7.243644 5.260677 4.050225 8.027688 2.617767 1.104858 2.191793 10.308909 6.568456 5.560743 7.997372 7.068711 4.732971 4.549649 4.397474 1.821281 0.000000 3.398207 11.039831 7.606255 9.366779 4.032181 5.927177 7.621723 9.017680 6.992284 5.474525 9.696637 4.121050 2.168729 1.097114 11.981920 7.812422 7.097241 9.716715 9.088842 5.723359 6.281068 5.435052 2.564498 2.599169 0.000000 2.651535 10.129513 6.754421 8.528093 3.725133 4.762890 6.580351 8.064350 5.991527 4.449023 8.796952 3.421661 2.174218 1.097206 11.121086 6.576082 6.197899 8.644816 8.301500 4.504323 5.436766 4.148173 2.573882 3.105979 1.771613 0.000000 2.780264 10.722217 6.706987 9.328254 2.637982 5.059494 7.144029 8.526109 6.232017 4.261707 9.442019 2.937779 2.169759 1.101068 11.822222 7.335764 6.864506 9.075483 8.554753 4.341232 5.002693 4.776954 3.113705 2.507125 1.769758 1.769931 0.000000 9.137772 2.082828 6.649792 2.836283 10.560649 7.653787 5.233674 4.081323 6.457222 8.905871 2.771937 9.578353 9.982724 11.300998 1.094167 5.607713 5.135693 4.489066 4.230267 9.691451 8.866216 7.766915 9.428285 10.196315 11.959790 11.248009 11.896296 0.000000 9.074511 2.099630 6.820512 2.547102 10.674031 7.416426 4.975639 4.041396 6.384530 8.798795 2.638998 9.583802 10.003142 11.176730 1.094984 4.982272 4.968463 4.267883 4.632121 9.433283 8.920678 7.388193 9.426308 10.402347 11.873846 10.949485 11.802434 1.801941 0.000000 9.915445 2.001237 6.959528 3.723758 11.230921 8.038775 5.635724 4.328125 6.825754 9.303070 3.254367 10.212239 10.937451 12.175291 1.095218 5.799178 5.863626 4.276017 4.637437 9.945262 9.210495 8.227066 10.482340 11.217771 12.935442 12.030833 12.689633 1.814642 1.816310 0.000000 1.3927188 0.1831855 0.1678072 -14.02422 -10.03508 -10.02619 -10.00424 -9.96488 -9.95264 -9.94614 -9.91382 -9.91275 -9.89744 -1.03851 -1.02975 -0.97949 -0.95694 -0.94750 -0.84711 -0.73814 -0.71938 -0.68384 -0.66225 -0.60947 -0.59495 -0.53417 -0.51103 -0.50162 -0.48488 -0.46925 -0.44885 -0.44745 -0.42812 -0.42413 -0.41790 -0.41103 -0.40254 -0.40015 -0.38525 -0.37503 -0.36957 -0.35923 -0.34850 -0.34562 -0.34031 -0.33102 -0.32430 -0.30663 -0.30408 -0.30099 -0.26906 -0.25844 -0.25346 -0.23488 -0.21610 -0.21327 -0.04331 -0.03642 -0.01990 0.04173 0.05577 0.07588 0.08716 0.09201 0.09843 0.10297 0.11442 0.11735 0.13631 0.14358 0.14601 0.15281 0.15601 0.16663 0.16995 0.17155 0.17579 0.17810 0.18557 0.19339 0.19954 0.20836 0.21479 0.22331 0.22548 0.24101 0.24895 0.25025 0.25363 0.26028 0.27002 0.27581 0.28884 0.29477 0.30611 0.31378 0.32278 0.33003 0.33743 0.34592 0.36630 0.38130 0.39263 0.39690 0.41134 0.41657 0.44598 0.45621 0.46512 0.47167 0.48752 0.50860 0.53872 0.56002 0.56927 0.58350 0.59174 0.63033 0.64418 0.67420 0.69068 0.70280 0.71985 0.75560 0.76773 0.78066 0.79504 0.81415 0.82608 0.83961 0.84056 0.85066 0.86168 0.86692 0.87229 0.88353 0.89585 0.92360 0.94004 0.96005 0.99633 1.02283 1.04103 1.05473 1.06595 1.08160 1.08487 1.09317 1.10115 1.12243 1.12885 1.13473 1.21955 1.23953 1.27672 1.28389 1.40933 1.52444 1.62632 1.64946 1.67174 1.71252 1.72581 22.37034 22.39557 22.45013 22.47326 22.51103 22.59049 22.59946 22.61300 22.66696 31.49383 41.50096 41.50175 41.52883 41.54720 41.55080 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81098 -18.80014 -18.76823 -18.76291 -18.74115 -14.02422 -10.03508 -10.02619 -10.00424 -9.96488 -9.95264 -9.94614 -9.91382 -9.91275 -9.89744 -1.03851 -1.02975 -0.97949 -0.95694 -0.94750 -0.84711 -0.73814 -0.71938 -0.68384 -0.66225 -0.60947 -0.59495 -0.53417 -0.51103 -0.50162 -0.48488 -0.46925 -0.44885 -0.44745 -0.42812 -0.42413 -0.41790 -0.41103 -0.40254 -0.40015 -0.38525 -0.37503 -0.36957 -0.35923 -0.34850 -0.34562 -0.34031 -0.33102 -0.32430 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.0999999999999 AuxInfo=1/0/N:14,15,13,7,8,10,9,11,12,6,3,4,5,2,1/CRV:7.3,8.3,9.3,11.1,12.1,13.1/rA:30OOO1O1O1NCCC3CC3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s6s7;s6;s2s4s8;s1s5s10;s1;s13;s2;s7;s7;s8;s8;s10;s10;s6;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.422235 0.000000 4.849872 5.129141 0.000000 7.378331 2.328238 4.846604 0.000000 2.337015 9.752064 5.213160 8.919449 0.000000 2.621895 6.106527 2.314596 5.302533 3.675523 0.000000 4.767613 3.740088 2.468837 2.905759 6.136846 2.464015 0.000000 6.178675 2.395874 2.863521 2.478108 7.372370 3.745875 1.538509 0.000000 3.995489 4.925658 1.271659 4.315027 4.892053 1.379953 1.533530 2.533349 0.000000 2.419433 7.370057 2.799484 6.662944 2.452538 1.463519 3.839629 4.976188 2.472348 0.000000 7.262049 1.397353 4.236539 1.253684 8.656929 4.984455 2.536298 1.516353 3.851874 6.302369 0.000000 1.397923 8.588248 4.302481 7.717056 1.249118 2.494008 4.940700 6.226675 3.788294 1.521599 7.472140 0.000000 1.500124 9.758095 6.346935 8.631089 2.785685 4.116958 6.154930 7.585309 5.484687 3.812997 8.594500 2.467999 0.000000 2.491461 10.275572 7.033790 9.415052 3.370833 4.868694 6.862848 8.165789 6.201325 4.534154 9.238864 3.240483 1.529962 0.000000 9.630740 1.483545 6.490428 2.733523 11.073091 7.401286 4.960151 3.770011 6.252013 8.709910 2.439167 9.886769 10.915974 11.479454 0.000000 4.446511 4.069015 3.317928 3.240569 6.130739 2.600080 1.106006 2.195258 2.188316 4.051549 2.957029 4.892189 5.711897 6.296781 5.217541 0.000000 5.033290 3.985919 2.995924 2.503284 6.457358 2.935151 1.107920 2.161337 2.158192 4.258807 2.614575 5.273940 6.360054 7.262624 4.980458 1.773947 0.000000 6.372152 2.497632 3.256988 3.274939 7.540320 4.044631 2.208159 1.103414 2.967060 5.208878 2.150914 6.419389 7.745568 8.123736 3.956965 2.488630 3.085389 0.000000 6.541056 2.801402 2.405502 3.058046 7.417721 3.955329 2.158036 1.108934 2.590842 4.966465 2.145932 6.360787 8.008473 8.643277 4.143054 3.074697 2.619395 1.764980 0.000000 3.157682 7.475857 2.816638 7.107926 2.755069 2.127928 4.241656 5.121529 2.804535 1.107721 6.563199 2.141395 4.449704 4.858425 8.889506 4.472247 4.859887 5.162438 5.024581 0.000000 3.162200 7.638196 2.766515 6.823167 2.750592 2.126081 4.185484 5.263689 2.767365 1.107418 6.534599 2.142826 4.460002 5.361768 8.937528 4.623305 4.405221 5.657703 5.063044 1.759738 0.000000 2.144319 6.287420 3.238753 5.298602 3.831716 1.022074 2.628438 4.057052 2.106421 2.135853 5.120282 2.582601 3.540637 4.316685 7.499145 2.367946 2.998413 4.332639 4.499703 2.877590 2.885657 0.000000 2.058118 9.696503 6.738230 8.389701 3.767910 4.448034 6.170233 7.647482 5.745393 4.447588 8.493261 3.283755 1.101446 2.199519 10.749503 5.635740 6.244999 7.874175 8.168586 5.209907 5.052906 3.689660 0.000000 2.120513 10.503989 6.723664 9.312530 2.455274 4.633035 6.815948 8.260610 5.997638 4.046504 9.302415 2.578410 1.103762 2.190804 11.674344 6.507209 6.945450 8.489754 8.573147 4.696462 4.471657 4.221087 1.809918 0.000000 3.444796 11.260310 8.115179 10.327176 4.176579 5.921993 7.867455 9.194737 7.262461 5.579692 10.212123 4.213463 2.166179 1.105687 12.422838 7.257640 8.211709 9.160333 9.703638 5.927654 6.346142 5.320510 2.539447 2.552940 0.000000 2.729348 9.664500 6.891109 8.918998 4.053555 4.733739 6.455699 7.680058 5.971487 4.680270 8.701732 3.644586 2.185106 1.103569 10.843648 5.761526 6.939079 7.542833 8.259964 4.943133 5.636017 4.086165 2.554691 3.108950 1.788923 0.000000 2.798960 10.509331 6.920409 9.815187 2.911528 4.945143 7.107278 8.327982 6.253179 4.344288 9.523998 3.062821 2.181653 1.102676 11.791658 6.646058 7.599398 8.226021 8.700126 4.454836 5.157405 4.601161 3.112053 2.514780 1.787424 1.796691 0.000000 9.935133 2.133161 6.610332 2.724978 11.305256 7.654095 5.220834 4.107441 6.459738 8.924120 2.729906 10.137815 11.243758 11.930919 1.102996 5.635986 5.043523 4.529929 4.287769 9.169123 9.021414 7.804030 11.061498 11.931415 12.878337 11.371525 12.247768 0.000000 9.575394 2.133938 6.958496 2.714502 11.205238 7.543406 5.102480 4.145192 6.525998 8.927868 2.736948 9.984651 10.770310 11.319174 1.103012 5.156064 5.060322 4.325107 4.739705 9.186873 9.227863 7.491084 10.505727 11.578249 12.206144 10.636625 11.723507 1.797035 0.000000 10.429251 2.058754 7.121939 3.798468 11.805898 8.160417 5.775729 4.452351 6.982531 9.426177 3.316978 10.638615 11.727210 12.201053 1.098841 6.017206 5.922912 4.425766 4.739077 9.500458 9.681602 8.301866 11.608264 12.505877 13.158232 11.525810 12.463304 1.816422 1.816864 0.000000 1.4361700 0.1636665 0.1528586 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= 174 174 174 174 174 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 5985 LenP2D= 19295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.73D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 172 172 172 172 172 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -781.503036235969 -781.346099495599 0.156936740370 -781.744820121215 -0.398720625616 -781.749475340472 -0.004655219257 -781.833765282213 -0.084289941741 -781.884814936567 -0.051049654354 -781.885437694253 -0.000622757686 -781.885719326870 -0.000281632616 -781.885726249688 -0.000006922818 -781.885841115167 -0.000114865479 -781.885839733479 0.000001381688 -781.885841587033 -0.000001853555 -781.885841582747 0.000000004287 -781.885841604531 -0.000000021784 -781.885841607675 -0.000000003145 -781.885841607870 -0.000000000194 -781.885841607891 -0.000000000022 -781.885841608 17 7.791003302001e+02 -3.795574334497e+03 1.252540331544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.63465020e-01 -9.51737247e-01 1.04771651e+00 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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018150821 -0.003371636 0.009766128 0.001268994 0.018929335 -0.003034505 0.000286681 0.045696920 -0.054120282 -0.006134052 -0.067703559 0.013219410 -0.059500575 0.017066815 -0.033099378 -0.004159954 0.005995460 -0.009585876 0.002592986 -0.010138485 0.002212224 -0.007145387 0.008318706 -0.004012549 -0.011420694 -0.039262828 0.057974777 0.003852487 0.016783933 0.003169326 0.000878435 0.057993522 -0.010289660 0.045757022 -0.003278769 0.023948423 0.006558952 -0.007249228 -0.003703807 -0.011200922 0.000256658 0.003692192 0.005540876 0.004251148 -0.000403069 -0.002523136 0.000993388 -0.002514188 0.000511515 0.005071256 -0.000092743 0.001158834 -0.006685352 -0.001525433 0.000844311 -0.003785118 0.006853920 -0.000219101 -0.003301707 -0.005572310 0.002285676 -0.011559786 0.010034425 0.004502975 -0.001637663 0.001148303 -0.006416765 -0.003431719 -0.002732382 -0.001388003 -0.002357815 0.000394709 -0.001369747 -0.005154654 -0.001860391 0.003986899 -0.001463431 0.003735021 -0.000400392 0.001234879 -0.001854816 0.004083922 -0.005318464 -0.003601694 0.003092473 -0.004436997 0.002737927 0.006524867 -0.002454809 -0.000883701 0.067703559 0.017783820 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -781.903719180440 -781.903726191778 -0.000007011338 -781.903726108374 0.000000083405 -781.903726214573 -0.000000106199 -781.903726220910 -0.000000006337 -781.903726222489 -0.000000001579 -781.903726222571 -0.000000000082 -781.903726222609 -0.000000000038 -781.903726223 8 7.783503152531e+02 -3.747618788522e+03 1.228962711960e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.826754 -18.807712 -18.777576 -18.761519 -18.735420 -14.033748 -10.049691 -10.029053 -10.004171 -9.973639 -9.961203 -9.950688 -9.915084 -9.914031 -9.907679 -1.025860 -1.008137 -0.950343 -0.948553 -0.930190 -0.852860 -0.734933 -0.721563 -0.688197 -0.661961 -0.609609 -0.597850 -0.542876 -0.519371 -0.502996 -0.488639 -0.459249 -0.450518 -0.441949 -0.438847 -0.418383 -0.418170 -0.411168 -0.400961 -0.399533 -0.393039 -0.371186 -0.367652 -0.361907 -0.351545 -0.346574 -0.339107 -0.338890 -0.316191 -0.313485 -0.304283 -0.300225 -0.276367 -0.258302 -0.247350 -0.229917 -0.224370 -0.206817 -0.062010 -0.045911 -0.024166 0.025173 0.042472 0.069005 0.079414 0.090482 0.091369 0.097689 0.107888 0.116851 0.129133 0.140887 0.146127 0.146684 0.154298 0.161015 0.167222 0.169721 0.176968 0.177877 0.181485 0.187141 0.189642 0.193681 0.203886 0.225987 0.227836 0.234467 0.241411 0.244782 0.251733 0.252920 0.261914 0.268504 0.277151 0.287731 0.290164 0.299301 0.305927 0.321742 0.341133 0.346026 0.361220 0.374993 0.383542 0.398902 0.401235 0.410454 0.427067 0.446399 0.456073 0.467757 0.490377 0.502406 0.508369 0.514500 0.521734 0.580540 0.599341 0.601702 0.645548 0.676914 0.693687 0.711358 0.727551 0.737553 0.763170 0.769137 0.791543 0.810484 0.817732 0.826414 0.839893 0.846453 0.854973 0.866528 0.871173 0.881071 0.891990 0.926327 0.952284 0.980149 0.996565 1.016266 1.027528 1.041693 1.060198 1.067955 1.071793 1.074642 1.095149 1.099932 1.149372 1.199891 1.214691 1.271381 1.287573 1.308880 1.383921 1.488542 1.637494 1.652828 1.680698 1.692661 1.716300 22.356965 22.384836 22.448821 22.468233 22.503078 22.581817 22.597755 22.599429 22.660336 31.489958 41.481513 41.498096 41.521763 41.539564 41.556537 29.116120 29.116068 29.116968 29.117223 29.117774 22.045104 15.957103 15.957684 15.958204 15.959837 15.956809 15.958583 15.956072 15.955601 15.956824 2.482438 2.490318 2.619283 2.625575 2.823217 2.135725 1.524501 1.569705 1.601257 1.636974 1.626339 1.567598 1.599008 1.792807 1.784046 1.515517 1.372489 1.227797 1.179793 1.324045 1.459924 1.768273 1.934904 1.667585 1.452090 1.490015 1.434931 1.508236 1.452943 1.521166 1.486917 1.727836 1.675935 1.601543 1.784754 2.125522 1.515752 2.319596 2.305050 2.447869 2.401087 1.983042 2.365781 2.273482 2.247205 2.157635 2.116037 2.001075 1.418146 1.259156 1.137634 1.314118 1.196122 1.382467 1.555997 1.808604 1.399929 1.141321 1.677700 1.358702 1.456160 1.398632 1.147537 1.396302 1.195291 1.440563 1.666101 1.527361 1.674615 1.803556 1.360830 1.356803 1.308846 1.449381 1.547847 1.667591 1.696784 1.572909 1.255220 1.682761 1.386314 1.687341 1.687068 2.109570 1.832990 2.095130 1.688587 1.824725 1.584590 2.146127 1.899404 2.518146 2.234073 2.154344 2.668372 1.907698 2.309810 2.619831 2.818055 2.236335 2.521081 3.039081 2.224697 2.217759 2.307036 2.387011 2.371176 2.673601 2.693946 2.399211 2.387441 2.660474 2.618875 2.755079 2.705785 2.723855 2.748816 2.822431 2.751892 2.946483 2.860113 2.869378 2.723968 2.889180 2.777660 2.976854 2.985570 2.860280 2.702132 2.649815 2.540803 2.600353 2.621783 2.560650 2.611607 2.667280 2.679856 2.752099 3.002869 2.822909 2.869641 2.987771 2.989970 3.111681 3.355110 5.036632 5.060638 5.205067 5.235142 5.349229 57.407249 57.407984 57.404412 57.405639 57.391029 57.388563 57.382096 57.399311 57.377278 80.073516 105.848603 105.850217 105.842716 105.841585 105.845222 7.783503152531D+02 PT3344.300S 2018-03-24T12:10:51.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O N C C C C C C C C C H H H H H H H H H H H H H H H -0.277318 -0.255818 -0.236864 -0.217180 -0.205766 -0.373248 -0.551801 -0.502234 0.268172 -0.495624 0.232446 0.277675 -0.257743 -0.681126 -0.508756 0.243096 0.265050 0.259728 0.282052 0.252096 0.288269 0.318422 0.220843 0.233789 0.226525 0.225621 0.259205 0.236697 0.239992 0.233802 0.00000 -14.03375 -10.04969 -10.02905 -10.00417 -9.97364 -9.96120 -9.95069 -9.91508 -9.91403 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13240 0.85932 0.94891 0.89086 1.16864 1.00420 1.24468 0.39456 0.18179 0.47672 1.13242 0.85926 0.95407 0.89034 0.97098 1.22585 1.21371 0.15098 0.43940 0.42821 1.13252 0.85920 0.97197 0.86264 1.31263 1.03119 1.03372 0.46644 0.22216 0.38683 1.13254 0.85916 0.97635 0.85579 1.30336 1.03322 1.03978 0.44967 0.29980 0.30067 1.13254 0.85914 0.97746 0.85755 1.08055 1.26529 1.02890 0.22771 0.42398 0.37634 1.15914 0.83115 0.82425 0.70800 0.94681 0.99641 1.17577 0.08992 0.18720 0.47583 1.17423 0.81420 0.72175 0.66837 0.85608 0.89367 0.93954 0.10006 0.15321 0.22492 1.17421 0.81421 0.72504 0.65019 0.83693 0.92079 0.93966 0.05689 0.16067 0.21299 1.17457 0.81415 0.79078 0.24278 0.88425 0.86089 0.72759 0.03567 0.03100 0.16563 1.17424 0.81426 0.73427 0.65309 0.78240 0.90877 0.97983 0.02495 0.12357 0.22289 1.17469 0.81398 0.80853 0.25053 0.86406 0.78402 0.77316 0.03677 0.12213 0.12077 1.17465 0.81395 0.80724 0.24889 0.90430 0.80592 0.72154 0.05318 0.06064 0.16423 1.17446 0.81420 0.75235 0.60623 0.81379 0.82290 0.93222 0.11813 0.12292 0.09783 1.17422 0.81441 0.72787 0.67436 0.92542 0.93708 0.85773 0.20821 0.22972 0.10907 1.17437 0.81434 0.75164 0.67199 0.71483 0.94849 0.96570 0.08920 0.18214 0.19239 0.51180 0.26430 0.50226 0.22308 0.50755 0.24080 0.49710 0.21164 0.50270 0.22516 0.50209 0.22162 0.48454 0.16625 0.51557 0.25844 0.50984 0.24886 0.50635 0.27010 0.50850 0.26459 0.50802 0.24052 0.50987 0.24776 0.51004 0.24972 0.51308 0.25239 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 O O O O O N C C C C C C C C C H H H H H H H H H H H H H H H -0.302079 -0.265238 -0.279306 -0.250321 -0.229465 -0.394498 -0.546022 -0.491579 0.272682 -0.418258 0.251361 0.245456 -0.255028 -0.658082 -0.505078 0.223899 0.274662 0.251650 0.291261 0.272146 0.276282 0.349214 0.225989 0.241294 0.223550 0.226904 0.251454 0.242372 0.240242 0.234535 0.00000 -5.47059434e-02 -1.64470014e+00 8.95618652e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1390 -4.1804 2.2764 4.7621 -77.2746 -91.2059 -90.2332 13.2333 1.2977 -1.8556 8.9633 -4.9680 -3.9953 13.2333 1.2977 -1.8556 141.4885 -12.7438 31.4067 -50.6268 -37.9175 40.0396 -30.0173 10.0043 20.0340 -8.7148 -6389.3513 -893.9019 -348.5145 -129.5879 186.2198 -418.8763 115.9836 241.5474 103.7961 -1291.9426 -1317.4727 -207.9605 -43.1622 70.8436 -141.6737 0 -781.9037262 8.976E-9 6.631E-6 6.6640152,-3.693602,-2.9704132,9.8386709,0.9648285,-1.3795586 C01 [X(C9H15N1O5)] -0.0547059 -1.6447001 0.8956187 @ -0.000002596 0.000015465 0.000006917 -0.000010556 0.000000443 -0.000004228 0.000000305 -0.000011027 -0.000003010 -0.000000448 -0.000005568 -0.000015614 -0.000014401 0.000005475 0.000001618 0.000005035 0.000003479 0.000019126 0.000002050 -0.000010310 -0.000000941 -0.000003633 0.000004643 0.000006074 -0.000001098 0.000016138 -0.000004961 -0.000003819 0.000001417 -0.000003389 0.000010576 0.000009068 0.000020324 0.000016912 -0.000021803 -0.000000482 -0.000006315 -0.000013884 -0.000003545 0.000006324 -0.000002686 0.000000379 0.000007065 -0.000001875 -0.000002185 -0.000001888 0.000002800 0.000000613 0.000001894 0.000003264 -0.000000832 0.000001936 0.000001923 -0.000003249 -0.000002843 -0.000000844 -0.000007186 -0.000001163 -0.000001003 -0.000002062 0.000001357 -0.000002695 -0.000000266 -0.000002365 -0.000002615 -0.000008871 -0.000000251 -0.000000471 0.000000079 0.000001174 0.000000427 0.000003065 0.000000136 0.000000323 0.000003176 0.000000417 0.000001414 0.000001503 -0.000000339 0.000001705 0.000001532 -0.000000607 0.000002502 -0.000001066 -0.000001499 0.000001768 -0.000001481 -0.000001358 0.000002525 -0.000001038 202.0999999999999 AuxInfo=1/0/N:14,15,13,7,8,10,9,11,12,6,3,4,5,2,1/CRV:7.3,8.3,9.3,11.1,12.1,13.1/rA:30OOO1O1O1NCCC3CC3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s6s7;s6;s2s4s8;s1s5s10;s1;s13;s2;s7;s7;s8;s8;s10;s10;s6;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000280754 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H15NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.0999999999999 0 1 AuxInfo=1/0/N:14,15,13,7,8,10,9,11,12,6,3,4,5,2,1/CRV:7.3,8.3,9.3,11.1,12.1,13.1/rA:30OOO1O1O1NCCC3CC3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s6s7;s6;s2s4s8;s1s5s10;s1;s13;s2;s7;s7;s8;s8;s10;s10;s6;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32424.inp" -scrdir="/scratch/" chk=000280754-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 000280754 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000088 0.000028 0.089722 0.031595 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.957417e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 958.4020198727 180 420 180 58 58 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 30 30 30 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 0 202.0999999999999 AuxInfo=1/0/N:14,15,13,7,8,10,9,11,12,6,3,4,5,2,1/CRV:7.3,8.3,9.3,11.1,12.1,13.1/rA:30OOO1O1O1NCCC3CC3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s6s7;s6;s2s4s8;s1s5s10;s1;s13;s2;s7;s7;s8;s8;s10;s10;s6;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.422235 0.000000 4.849872 5.129141 0.000000 7.378332 2.328238 4.846604 0.000000 2.337015 9.752064 5.213160 8.919450 0.000000 2.621895 6.106527 2.314596 5.302533 3.675524 0.000000 4.767612 3.740088 2.468837 2.905759 6.136845 2.464015 0.000000 6.178675 2.395874 2.863521 2.478108 7.372370 3.745876 1.538510 0.000000 3.995490 4.925657 1.271659 4.315027 4.892054 1.379953 1.533530 2.533349 0.000000 2.419433 7.370058 2.799484 6.662945 2.452538 1.463519 3.839629 4.976189 2.472349 0.000000 7.262050 1.397353 4.236539 1.253685 8.656929 4.984455 2.536299 1.516353 3.851874 6.302370 0.000000 1.397922 8.588248 4.302480 7.717056 1.249119 2.494007 4.940699 6.226675 3.788294 1.521598 7.472140 0.000000 1.500124 9.758096 6.346935 8.631089 2.785685 4.116957 6.154930 7.585309 5.484688 3.812997 8.594501 2.467999 0.000000 2.491461 10.275572 7.033789 9.415052 3.370833 4.868693 6.862847 8.165788 6.201324 4.534153 9.238863 3.240482 1.529961 0.000000 9.630740 1.483544 6.490427 2.733523 11.073091 7.401285 4.960152 3.770010 6.252012 8.709910 2.439166 9.886768 10.915973 11.479453 0.000000 4.446511 4.069016 3.317928 3.240570 6.130740 2.600080 1.106006 2.195259 2.188316 4.051549 2.957029 4.892188 5.711897 6.296781 5.217541 0.000000 5.033291 3.985919 2.995924 2.503283 6.457359 2.935151 1.107920 2.161338 2.158192 4.258808 2.614576 5.273940 6.360055 7.262623 4.980457 1.773947 0.000000 6.372152 2.497632 3.256988 3.274939 7.540320 4.044632 2.208160 1.103414 2.967060 5.208878 2.150914 6.419389 7.745568 8.123736 3.956964 2.488630 3.085388 0.000000 6.541056 2.801402 2.405502 3.058046 7.417721 3.955329 2.158037 1.108934 2.590841 4.966466 2.145932 6.360787 8.008473 8.643277 4.143053 3.074697 2.619395 1.764980 0.000000 3.157683 7.475857 2.816637 7.107926 2.755069 2.127928 4.241655 5.121529 2.804535 1.107722 6.563199 2.141395 4.449704 4.858425 8.889505 4.472247 4.859887 5.162437 5.024580 0.000000 3.162201 7.638197 2.766515 6.823167 2.750592 2.126081 4.185485 5.263690 2.767365 1.107418 6.534599 2.142825 4.460003 5.361768 8.937528 4.623306 4.405221 5.657703 5.063045 1.759738 0.000000 2.144319 6.287420 3.238752 5.298602 3.831716 1.022073 2.628438 4.057053 2.106421 2.135852 5.120283 2.582600 3.540637 4.316684 7.499145 2.367946 2.998413 4.332640 4.499703 2.877590 2.885657 0.000000 2.058118 9.696504 6.738230 8.389701 3.767910 4.448034 6.170232 7.647482 5.745394 4.447588 8.493261 3.283755 1.101445 2.199518 10.749502 5.635740 6.244999 7.874176 8.168586 5.209908 5.052906 3.689660 0.000000 2.120513 10.503990 6.723665 9.312530 2.455274 4.633035 6.815948 8.260611 5.997639 4.046504 9.302416 2.578411 1.103762 2.190803 11.674344 6.507209 6.945451 8.489755 8.573148 4.696463 4.471657 4.221087 1.809918 0.000000 3.444796 11.260310 8.115180 10.327177 4.176579 5.921993 7.867455 9.194738 7.262461 5.579692 10.212124 4.213464 2.166179 1.105688 12.422838 7.257640 8.211710 9.160333 9.703639 5.927655 6.346142 5.320510 2.539446 2.552939 0.000000 2.729348 9.664500 6.891109 8.918998 4.053555 4.733739 6.455699 7.680058 5.971488 4.680270 8.701732 3.644587 2.185105 1.103569 10.843647 5.761526 6.939080 7.542833 8.259965 4.943134 5.636017 4.086165 2.554690 3.108949 1.788923 0.000000 2.798959 10.509331 6.920409 9.815187 2.911528 4.945143 7.107278 8.327982 6.253179 4.344288 9.523998 3.062821 2.181653 1.102675 11.791657 6.646058 7.599398 8.226021 8.700126 4.454837 5.157405 4.601160 3.112052 2.514780 1.787424 1.796691 0.000000 9.935133 2.133161 6.610332 2.724978 11.305256 7.654095 5.220834 4.107440 6.459738 8.924120 2.729906 10.137815 11.243758 11.930918 1.102996 5.635986 5.043522 4.529929 4.287769 9.169122 9.021414 7.804030 11.061498 11.931415 12.878338 11.371525 12.247768 0.000000 9.575395 2.133939 6.958495 2.714502 11.205238 7.543406 5.102481 4.145192 6.525997 8.927868 2.736947 9.984651 10.770309 11.319173 1.103012 5.156064 5.060322 4.325107 4.739705 9.186873 9.227863 7.491084 10.505727 11.578249 12.206144 10.636625 11.723506 1.797035 0.000000 10.429251 2.058753 7.121939 3.798468 11.805898 8.160417 5.775729 4.452351 6.982531 9.426178 3.316978 10.638615 11.727209 12.201052 1.098841 6.017206 5.922911 4.425765 4.739077 9.500457 9.681602 8.301866 11.608264 12.505877 13.158232 11.525810 12.463303 1.816423 1.816864 0.000000 C9H15NO5 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 0 202.0999999999999 AuxInfo=1/0/N:14,15,13,7,8,10,9,11,12,6,3,4,5,2,1/CRV:7.3,8.3,9.3,11.1,12.1,13.1/rA:30OOO1O1O1NCCC3CC3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s6s7;s6;s2s4s8;s1s5s10;s1;s13;s2;s7;s7;s8;s8;s10;s10;s6;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4361700 0.1636665 0.1528586 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= 7260 NPrTT= 36945 LenC2= 5985 LenP2D= 19295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.73D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 172 172 172 172 172 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -781.505876926406 -781.200249822115 0.305627104291 -781.749996287522 -0.549746465407 -781.814591605471 -0.064595317949 -781.888150216839 -0.073558611368 -781.901441103065 -0.013290886225 -781.903510250028 -0.002069146963 -781.903669099123 -0.000158849095 -781.903679630997 -0.000010531875 -781.903683816656 -0.000004185659 -781.903703211630 -0.000019394974 -781.903703084259 0.000000127372 -781.903703344598 -0.000000260340 -781.903703370771 -0.000000026172 -781.903703393969 -0.000000023198 -781.903703394650 -0.000000000681 -781.903703394711 -0.000000000061 -781.903703394739 -0.000000000028 -781.903703395 18 7.783503458258e+02 -3.747618832506e+03 1.228962763413e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 939524096 MDV= 806715632 LenX= 806715632 LenY= 806682791 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= 16290 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663927. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.61D-15 1.08D-09 XBig12= 1.56D+02 5.04D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.61D-15 1.08D-09 XBig12= 9.82D+01 3.76D+00. 90 vectors produced by pass 2 Test12= 7.61D-15 1.08D-09 XBig12= 1.60D-01 2.90D-02. 90 vectors produced by pass 3 Test12= 7.61D-15 1.08D-09 XBig12= 1.19D-04 1.17D-03. 56 vectors produced by pass 4 Test12= 7.61D-15 1.08D-09 XBig12= 8.08D-09 9.86D-06. 3 vectors produced by pass 5 Test12= 7.61D-15 1.08D-09 XBig12= 3.83D-13 6.93D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 419 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.791 0.727 114.428 2.827 5.393 88.740 219.561 -1.237 211.726 8.411 23.935 157.700 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1171.700S 2018-03-24T12:15:52.000+01:00 -18.82676 -18.80771 -18.77758 -18.76152 -18.73542 -14.03374 -10.04969 -10.02905 -10.00416 -9.97364 -9.96120 -9.95069 -9.91508 -9.91403 -9.90768 -1.02586 -1.00814 -0.95034 -0.94855 -0.93019 -0.85286 -0.73493 -0.72156 -0.68820 -0.66196 -0.60961 -0.59785 -0.54287 -0.51937 -0.50300 -0.48864 -0.45925 -0.45052 -0.44195 -0.43885 -0.41838 -0.41817 -0.41117 -0.40096 -0.39953 -0.39304 -0.37118 -0.36765 -0.36191 -0.35155 -0.34657 -0.33911 -0.33889 -0.31619 -0.31348 -0.30428 -0.30022 -0.27637 -0.25830 -0.24735 -0.22992 -0.22437 -0.20682 -0.06201 -0.04592 -0.02416 0.02517 0.04247 0.06900 0.07941 0.09048 0.09137 0.09769 0.10789 0.11685 0.12914 0.14089 0.14614 0.14668 0.15430 0.16101 0.16722 0.16972 0.17697 0.17788 0.18148 0.18714 0.18964 0.19368 0.20389 0.22601 0.22783 0.23444 0.24141 0.24477 0.25173 0.25292 0.26191 0.26852 0.27715 0.28772 0.29015 0.29928 0.30592 0.32174 0.34113 0.34605 0.36121 0.37500 0.38349 0.39889 0.40124 0.41045 0.42709 0.44640 0.45606 0.46778 0.49038 0.50242 0.50839 0.51448 0.52174 0.58054 0.59934 0.60173 0.64556 0.67693 0.69369 0.71136 0.72756 0.73756 0.76320 0.76915 0.79154 0.81048 0.81772 0.82640 0.83991 0.84645 0.85498 0.86653 0.87117 0.88108 0.89199 0.92633 0.95228 0.98016 0.99657 1.01627 1.02754 1.04169 1.06020 1.06794 1.07179 1.07463 1.09515 1.09993 1.14938 1.19988 1.21469 1.27139 1.28757 1.30889 1.38392 1.48854 1.63750 1.65281 1.68069 1.69266 1.71629 22.35697 22.38484 22.44883 22.46823 22.50308 22.58182 22.59776 22.59943 22.66034 31.48997 41.48151 41.49809 41.52176 41.53956 41.55654 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 O O O O O N C C C C C C C C C H H H H H H H H H H H H H H H -0.302071 -0.265250 -0.279345 -0.250339 -0.229425 -0.394493 -0.546065 -0.491594 0.272860 -0.418395 0.251413 0.245436 -0.255093 -0.658044 -0.505100 0.223902 0.274657 0.251646 0.291270 0.272176 0.276297 0.349192 0.226001 0.241323 0.223542 0.226896 0.251461 0.242374 0.240230 0.234539 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 O O O O O N C C C C C C C C C -0.302071 -0.265250 -0.279345 -0.250339 -0.229425 -0.045302 -0.047507 0.051321 0.272860 0.130077 0.251413 0.245436 0.212231 0.043855 0.212044 0.00000 -3.44816083e-01 -1.80487499e+00 3.65902223e-01 1.63791433e+02 7.26800847e-01 1.14427812e+02 2.82737710e+00 5.39335849e+00 8.87402927e+01 -11.1043 -4.5745 -0.0006 -0.0004 -0.0001 1.4063 14.0508 24.7721 32.0650 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9017 24.6163 31.9229 40.9359 51.2312 66.6023 80.5964 99.6841 109.2160 132.4282 166.8672 182.4404 202.1875 205.9416 246.0709 265.8031 305.6567 330.3244 400.1966 432.7942 512.2826 539.5194 563.8569 579.3483 605.2834 625.2122 646.0353 709.5195 755.8182 801.8103 816.1603 848.2059 889.0891 951.2453 955.7945 978.5623 1015.7888 1017.6174 1069.3719 1097.6916 1111.7397 1116.2370 1139.6044 1148.6123 1155.7942 1163.5124 1190.7098 1209.8113 1227.5993 1248.7107 1278.3473 1303.6570 1334.1640 1356.9245 1363.9654 1392.6760 1421.7225 1443.9458 1452.9038 1454.7858 1457.7419 1461.7646 1463.8661 1464.0633 1480.2198 1483.8831 1609.8969 1642.0566 1657.1622 2988.2427 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