Gaussian 09 GINC-KIMIK2022 CBGUSER 000211339 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.1097 0 1 AuxInfo=1/0/N:11,9,8,6,7,4,5,10,3,2,1/E:(4,5)(6,7)/CRV:8.2,10.1/rA:27NN1CCCCCCCC2CHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s2s3;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5517.inp" -scrdir="/scratch/" chk=000211339.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 000211339 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 11 3 9 22 10 4 5 10 6 12 13 7 14 15 8 16 17 8 18 19 20 21 11 23 24 25 26 27 1.4933 1.4898 1.0262 1.1542 1.5542 1.5498 1.4897 1.5326 1.1056 1.11 1.5321 1.1099 1.1072 1.5339 1.1085 1.1068 1.534 1.1067 1.1084 1.1071 1.1063 1.5281 1.1168 1.1122 1.097 1.0957 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 9 1 1 1 4 4 5 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 8 8 16 5 5 5 8 8 18 6 6 6 7 7 20 1 1 1 11 11 23 9 9 9 25 25 26 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 9 22 22 4 5 10 5 10 10 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 11 23 24 23 24 24 25 26 27 26 27 27 117.198 110.6907 110.0057 107.1654 109.5818 111.9665 110.6102 108.3814 109.1215 111.8036 110.5753 108.3523 109.9493 109.8747 106.1124 111.9156 108.21 110.2811 110.0973 110.166 105.9813 111.4808 110.0113 109.5175 109.8243 109.9907 105.8621 111.4334 109.5486 110.0297 109.9884 109.8307 105.8586 111.0105 109.8891 109.925 109.8791 109.942 106.0764 114.8916 105.4497 110.1936 109.6466 110.0633 106.1472 112.4138 112.2037 110.9275 107.2504 106.7573 106.9611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A52 A53 2 2 10 10 3 3 11 11 -1 -2 180.3406 estimate D2E/DX2|estimate D2E/DX2 179.8274 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 9 9 9 22 22 22 3 3 3 22 22 22 1 1 1 5 5 5 10 10 10 1 1 1 4 4 4 10 10 10 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 1 1 1 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 4 5 10 4 5 10 11 23 24 11 23 24 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 8 18 19 8 18 19 8 18 19 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20 21 25 26 27 25 26 27 25 26 27 -179.4264 60.5131 -60.7104 -52.1796 -172.2401 66.5364 89.7673 -149.383 -35.2358 -37.8116 83.0381 -162.8147 -172.9075 64.2259 -51.6767 -53.5058 -176.3724 67.725 66.082 -56.7846 -172.6872 171.5322 50.0482 -65.4552 53.5986 -67.8855 176.6112 -65.5427 172.9733 57.4699 55.2234 -66.8623 177.1798 178.4453 56.3596 -59.5984 -65.1219 172.7924 56.8345 -55.3752 -177.3184 66.6994 65.015 -56.9281 -172.9104 -178.453 59.6038 -56.3784 -56.1244 65.6321 -177.9844 66.0691 -172.1744 -55.7909 -177.8068 -56.0503 60.3331 56.1291 -65.6333 177.9792 177.8174 56.0551 -60.3324 -66.0604 172.1772 55.7897 -66.4513 54.5344 174.1006 175.0279 -63.9863 55.5799 58.62 179.6057 -60.8281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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= 4851 NPrTT= 24150 LenC2= 4693 LenP2D= 16537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.62D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00374 0.00467 0.00493 0.00591 0.00622 0.01303 0.01812 0.01982 0.03617 0.03837 0.04083 0.04317 0.04579 0.04760 0.04865 0.05036 0.05309 0.05442 0.05537 0.05586 0.05702 0.05890 0.06532 0.07228 0.08041 0.08043 0.08131 0.08149 0.08294 0.08372 0.08570 0.08756 0.09124 0.10355 0.12005 0.12046 0.12944 0.13124 0.14275 0.15724 0.15766 0.15988 0.16883 0.18475 0.21161 0.21670 0.23357 0.26316 0.26688 0.27865 0.28532 0.28749 0.29967 0.30513 0.31648 0.32284 0.32586 0.32621 0.32751 0.32784 0.32817 0.32864 0.32934 0.32953 0.32973 0.33031 0.33135 0.33438 0.34061 0.34145 0.34483 0.39496 0.43492 1.15162 RFO step: Lambda=-9.28484233D-09. 1 2 3 0.00118338 0.00000106 0.00000000 0.00000081 0.00000008 0.00000008 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.79841 2.81122 1.94432 2.25940 2.94973 2.95038 2.84743 2.91933 2.09440 2.09333 2.92179 2.09229 2.08978 2.92320 2.09401 2.09115 2.92286 2.09126 2.09458 2.09710 2.09108 2.92205 2.09399 2.08855 2.08604 2.09245 2.09002 2.09733 1.94397 1.95475 1.88303 1.93644 1.94446 1.90100 1.89622 1.90178 1.97080 1.90990 1.85202 1.92650 1.92343 1.87763 1.96471 1.84638 1.92244 1.92922 1.92383 1.87378 1.94229 1.91334 1.90491 1.91173 1.92659 1.86328 1.94386 1.90435 1.91467 1.92563 1.91147 1.86207 1.93811 1.90762 1.92065 1.90715 1.92209 1.86674 1.98623 1.89930 1.89470 1.90904 1.91109 1.85917 1.94088 1.93313 1.93224 1.89218 1.88861 1.87473 3.07717 3.13385 -3.01357 1.18855 -0.93365 -0.67731 -2.75837 1.40262 1.79767 -2.35196 -0.33514 -0.53411 1.59944 -2.66692 -3.05368 1.07627 -0.94487 -0.95024 -3.10348 1.15857 1.11917 -1.03406 -3.05520 3.02166 0.91298 -1.10678 0.95142 -1.15727 3.10616 -1.11451 3.06000 1.04024 0.97100 -1.14654 3.10153 3.11502 0.99748 -1.03764 -1.09665 3.06899 1.03387 -0.97805 -3.10801 1.14108 1.08245 -1.04750 -3.08160 -3.13202 1.02121 -1.01288 -0.95594 1.14938 -3.08873 1.16254 -3.01533 -0.97025 -3.07385 -0.96854 1.07654 0.96145 -1.14415 3.09341 3.07904 0.97345 -1.07218 -1.15955 3.01804 0.97241 -1.07323 1.03206 3.10977 3.08178 -1.09612 0.98159 1.05051 -3.12738 -1.04968 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00001 0.00004 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00004 -0.00009 -0.00009 -0.00009 -0.00010 -0.00009 -0.00010 0.00005 0.00006 0.00006 0.00005 0.00006 0.00006 0.00004 0.00005 0.00005 -0.00006 -0.00006 -0.00007 -0.00006 -0.00006 -0.00007 -0.00004 -0.00004 -0.00005 0.00036 0.00036 0.00035 0.00026 0.00026 0.00025 0.00021 0.00021 0.00020 0.00002 0.00003 0.00000 0.00001 0.00001 0.00003 -0.00005 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00007 -0.00009 -0.00004 -0.00001 -0.00007 -0.00001 0.00004 0.00004 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00004 0.00000 0.00004 -0.00003 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00005 0.00001 0.00000 0.00004 0.00001 -0.00003 -0.00001 0.00005 0.00003 -0.00005 0.00001 0.00002 -0.00001 0.00019 0.00019 0.00022 -0.00006 -0.00006 -0.00003 -0.00030 -0.00034 -0.00035 -0.00003 -0.00007 -0.00008 0.00018 0.00017 0.00019 0.00011 0.00010 0.00011 0.00018 0.00017 0.00018 -0.00010 -0.00012 -0.00008 -0.00007 -0.00009 -0.00005 -0.00015 -0.00017 -0.00013 -0.00006 -0.00006 -0.00007 -0.00004 -0.00004 -0.00005 -0.00007 -0.00007 -0.00008 0.00001 0.00003 0.00004 0.00003 0.00005 0.00006 0.00002 0.00005 0.00006 -0.00004 -0.00003 -0.00006 -0.00003 -0.00003 -0.00005 -0.00006 -0.00005 -0.00008 0.00006 0.00006 0.00005 0.00003 0.00002 0.00001 0.00003 0.00003 0.00002 -0.00010 -0.00009 -0.00005 -0.00003 -0.00002 0.00002 -0.00006 -0.00005 -0.00001 0.00005 0.00008 0.00002 0.00001 0.00004 0.00002 -0.00013 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00029 -0.00009 -0.00013 0.00003 -0.00012 -0.00008 -0.00001 0.00011 0.00007 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00001 0.00006 -0.00004 0.00003 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00004 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00022 0.00012 0.00003 0.00004 0.00001 0.00005 -0.00010 -0.00004 0.00010 0.00008 -0.00003 -0.00001 -0.00019 0.00013 0.00133 0.00139 0.00143 0.00069 0.00075 0.00080 0.00113 0.00112 0.00125 0.00176 0.00174 0.00187 0.00019 0.00020 0.00020 0.00006 0.00007 0.00007 0.00020 0.00021 0.00022 -0.00003 -0.00003 0.00005 0.00001 0.00001 0.00009 -0.00016 -0.00016 -0.00008 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00003 -0.00001 0.00000 -0.00006 -0.00003 -0.00003 -0.00007 -0.00005 -0.00004 0.00002 0.00002 0.00001 0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00004 -0.00004 -0.00006 -0.00001 -0.00001 -0.00003 0.00026 0.00027 0.00030 0.00024 0.00025 0.00027 0.00015 0.00016 0.00019 2.79846 2.81130 1.94434 2.25941 2.94977 2.95040 2.84731 2.91930 2.09441 2.09333 2.92179 2.09229 2.08979 2.92321 2.09401 2.09116 2.92286 2.09125 2.09458 2.09710 2.09108 2.92205 2.09399 2.08854 2.08605 2.09245 2.09001 2.09704 1.94388 1.95462 1.88306 1.93632 1.94437 1.90099 1.89633 1.90186 1.97081 1.90991 1.85201 1.92648 1.92344 1.87763 1.96472 1.84635 1.92242 1.92923 1.92389 1.87374 1.94233 1.91333 1.90493 1.91172 1.92656 1.86326 1.94383 1.90433 1.91468 1.92563 1.91150 1.86207 1.93813 1.90761 1.92062 1.90715 1.92211 1.86674 1.98600 1.89942 1.89473 1.90908 1.91110 1.85922 1.94078 1.93309 1.93234 1.89226 1.88858 1.87472 3.07699 3.13398 -3.01224 1.18994 -0.93221 -0.67661 -2.75762 1.40342 1.79880 -2.35084 -0.33389 -0.53236 1.60118 -2.66505 -3.05350 1.07646 -0.94467 -0.95019 -3.10341 1.15864 1.11938 -1.03385 -3.05498 3.02163 0.91295 -1.10673 0.95143 -1.15726 3.10625 -1.11467 3.05984 1.04015 0.97094 -1.14661 3.10147 3.11496 0.99741 -1.03770 -1.09672 3.06892 1.03381 -0.97809 -3.10802 1.14108 1.08240 -1.04753 -3.08162 -3.13209 1.02117 -1.01292 -0.95592 1.14940 -3.08873 1.16257 -3.01530 -0.97024 -3.07387 -0.96854 1.07651 0.96145 -1.14414 3.09339 3.07901 0.97341 -1.07224 -1.15956 3.01803 0.97238 -1.07297 1.03233 3.11006 3.08201 -1.09587 0.98186 1.05066 -3.12722 -1.04949 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.006781 0.001183 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.776861e-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 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 11 3 9 22 10 4 5 10 6 12 13 7 14 15 8 16 17 8 18 19 20 21 11 23 24 25 26 27 1.4809 1.4876 1.0289 1.1956 1.5609 1.5613 1.5068 1.5448 1.1083 1.1077 1.5461 1.1072 1.1059 1.5469 1.1081 1.1066 1.5467 1.1066 1.1084 1.1097 1.1066 1.5463 1.1081 1.1052 1.1039 1.1073 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 9 1 1 1 4 4 5 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 8 8 16 5 5 5 8 8 18 6 6 6 7 7 20 1 1 1 11 11 23 9 9 9 25 25 26 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 9 22 22 4 5 10 5 10 10 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 11 23 24 23 24 24 25 26 27 26 27 27 120.1683 111.3811 111.9989 107.8899 110.9498 111.4091 108.9192 108.6454 108.9642 112.9187 109.4292 106.1128 110.3802 110.2042 107.5803 112.5694 105.7897 110.1475 110.5363 110.2276 107.3599 111.2853 109.6262 109.1433 109.5343 110.3857 106.7578 111.3751 109.111 109.7023 110.3303 109.519 106.6889 111.0458 109.2986 110.0454 109.2715 110.1278 106.9562 113.8024 108.8219 108.5583 109.3802 109.4973 106.5229 111.2043 110.7603 110.7094 108.4138 108.2095 107.4142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 2 10 3 11 -1 176.3091 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 9 9 9 22 22 22 3 3 3 22 22 22 1 1 1 5 5 5 10 10 10 1 1 1 4 4 4 10 10 10 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 1 1 1 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 3 3 3 3 3 3 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 4 5 10 4 5 10 11 23 24 11 23 24 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 8 18 19 8 18 19 8 18 19 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20 21 25 26 27 25 26 27 25 26 -172.6648 68.099 -53.494 -38.8067 -158.0429 80.364 102.9987 -134.7574 -19.2022 -30.6024 91.6414 -152.8034 -174.9631 61.6657 -54.1369 -54.4449 -177.8161 66.3813 64.124 -59.2472 -175.0498 173.1286 52.3099 -63.4137 54.5122 -66.3065 177.9699 -63.8565 175.3248 59.6012 55.6342 -65.692 177.7045 178.4773 57.1511 -59.4524 -62.8337 175.8401 59.2365 -56.0383 -178.0757 65.3791 62.0201 -60.0173 -176.5625 -179.4514 58.5112 -58.034 -54.7711 65.8546 -176.9714 66.6088 -172.7655 -55.5915 -176.1187 -55.4931 61.681 55.0868 -65.5549 177.2392 176.4161 55.7744 -61.4315 -66.4373 172.921 55.7151 -61.4916 59.1327 178.1764 176.5728 -62.8028 56.2409 60.1899 -179.1858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1097 AuxInfo=1/0/N:11,9,8,6,7,4,5,10,3,2,1/E:(4,5)(6,7)/CRV:8.2,10.1/rA:27NN1CCCCCCCC2CHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s2s3;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.491175 0.000000 1.493260 2.643808 0.000000 2.452637 3.460544 1.554243 0.000000 2.486549 3.475758 1.549792 2.552121 0.000000 3.829494 3.759185 2.556192 1.532621 2.966070 0.000000 3.851078 3.772833 2.553732 2.967248 1.532075 2.528475 0.000000 4.298383 4.393100 2.984560 2.534480 2.533346 1.533918 1.533956 0.000000 1.489824 3.825109 2.546188 3.850813 3.039540 5.087851 4.510685 5.336151 0.000000 2.472461 1.154169 1.489654 2.468795 2.476575 3.019453 3.025675 3.614155 3.055163 0.000000 2.543821 3.608034 3.405514 4.676931 4.165455 5.868531 5.473079 6.326040 1.528078 3.263972 0.000000 2.739313 3.493474 2.201343 1.105625 3.516322 2.174310 3.970901 3.491684 4.147144 2.699467 4.693838 0.000000 2.603415 4.485602 2.175809 1.109993 2.838051 2.176627 3.391260 2.825356 4.037237 3.419972 5.092592 1.770780 0.000000 2.632862 4.496410 2.169942 2.836346 1.109850 3.390257 2.178892 2.826393 3.227947 3.424047 4.600499 3.845715 2.671416 0.000000 2.787208 3.519368 2.194817 3.516387 1.107172 3.972030 2.177758 3.493996 2.757975 2.711329 3.776115 4.365248 3.847486 1.770375 0.000000 4.227029 3.155941 2.860489 2.177261 3.398360 1.108506 2.824419 2.176004 5.355840 2.736298 5.882677 2.491184 3.094014 4.087241 4.227833 0.000000 4.614043 4.698432 3.510917 2.169636 3.968751 1.106780 3.488799 2.176844 5.977227 4.016233 6.765248 2.503536 2.486709 4.213526 5.018079 1.767601 0.000000 4.644762 4.717046 3.507859 3.969983 2.169493 3.488697 1.106694 2.176784 5.122729 4.024194 6.171686 5.017099 4.214700 2.490610 2.507571 3.831262 4.329287 0.000000 4.247491 3.172972 2.857999 3.399162 2.176969 2.824420 1.108439 2.176071 4.778612 2.743392 5.465282 4.226036 4.087909 3.095693 2.495157 2.669054 3.831433 1.767438 0.000000 4.465335 5.276550 3.405353 2.828851 2.827525 2.175814 2.175720 1.107141 5.543365 4.364558 6.715473 3.831674 2.668646 2.669593 3.833063 3.090401 2.489073 2.488905 3.090342 0.000000 5.363722 4.965169 3.989277 3.491687 3.490845 2.175618 2.175869 1.106265 6.361843 4.375400 7.277971 4.327822 3.831520 3.833290 4.331111 2.485828 2.516650 2.516858 2.486187 1.768593 0.000000 1.026240 3.628069 2.089472 2.595327 3.387276 4.074599 4.614690 4.850869 2.078190 2.756272 2.628675 2.447064 2.784542 3.562057 3.750422 4.395373 4.715699 5.502168 4.926609 5.046733 5.886982 0.000000 2.086440 4.925958 3.388738 4.500505 3.751151 5.830318 5.278704 6.027858 1.116783 4.115826 2.174802 4.784299 4.433330 3.626171 3.503200 6.236453 6.632512 5.787839 5.694072 6.054785 7.094525 2.531757 0.000000 2.144901 3.865734 2.668970 4.138091 2.586827 5.137225 4.006811 5.084214 1.112224 3.128531 2.176732 4.659794 4.358314 2.837449 1.961042 5.388312 6.118087 4.442202 4.256876 5.315192 6.048187 2.982084 1.781888 0.000000 2.895219 2.724551 3.282066 4.577157 4.073627 5.567051 5.164501 6.059410 2.194731 2.672993 1.097026 4.573405 5.209296 4.748197 3.665682 5.387384 6.511208 5.916009 4.945899 6.616920 6.912193 2.991322 3.106603 2.536885 0.000000 2.804546 4.027475 3.832633 4.837332 4.860759 6.142405 6.160291 6.814486 2.191139 3.716105 1.095718 4.619111 5.210819 5.229744 4.656280 6.161465 6.922953 6.950157 6.180092 7.173529 7.786642 2.474898 2.563368 3.104810 1.765498 0.000000 3.480823 4.440901 4.360023 5.706541 4.885595 6.865702 6.206242 7.196933 2.175979 4.202045 1.096680 5.779065 6.072361 5.265938 4.298763 6.875778 7.795012 6.782539 6.178525 7.562822 8.135092 3.647925 2.491148 2.528577 1.760658 1.761931 0.000000 1.8971300 0.7411157 0.7008268 -9.90492 -9.90337 -9.89453 -9.89450 -9.89240 -9.87950 -0.85678 -0.83290 -0.75902 -0.69461 -0.68321 -0.65065 -0.57926 -0.56841 -0.54129 -0.51908 -0.46072 -0.44761 -0.42122 -0.40496 -0.39644 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-0.32602 0.45616 0.19095 -0.18919 1.09213 -1.30161 0.72318 -0.32211 -0.06066 -0.76706 0.58084 -0.01117 0.13116 0.30651 -0.58458 -0.08059 -0.25566 -0.33353 0.10816 0.11447 -0.33053 -0.22338 0.32932 -0.11695 -0.17960 0.45932 -0.24316 0.15621 -0.24239 0.11929 -0.04697 -0.51331 0.27998 -0.05512 -0.33736 -0.22179 0.01816 -0.35351 0.27545 -0.17953 0.09911 0.47427 -0.58412 -0.23574 0.20093 -0.44591 -0.47282 0.47778 -0.12995 0.37766 0.04777 0.54899 -0.21951 -0.65589 -0.82909 -0.40270 0.25524 -0.53992 -0.11125 -0.17577 -0.88511 0.06145 0.06863 1.43117 1.53200 0.79182 -0.97484 -0.03768 0.08452 -0.02179 -0.11885 0.12986 -0.16170 0.41528 0.33412 0.14082 0.11144 0.10821 0.47298 -0.04291 -0.11982 0.02934 -0.00114 -0.08042 -0.06502 0.03005 -0.06786 -0.01862 0.00822 -0.03618 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.15941 0.83085 0.83434 0.81322 0.92989 1.17000 0.92796 0.12332 0.43731 0.10700 1.16032 0.82967 0.94278 0.72596 0.84508 1.08020 0.83347 0.20938 0.15615 0.21108 1.17441 0.81393 0.73605 0.50438 0.84535 0.79841 0.91336 -0.07759 -0.04378 -0.01728 1.17429 0.81414 0.72283 0.65680 0.86373 0.92555 0.87327 0.10456 0.20907 0.14779 1.17428 0.81415 0.72351 0.64750 0.88782 0.90909 0.86783 0.12356 0.19731 0.12139 1.17426 0.81425 0.72110 0.63109 0.87118 0.90970 0.88930 0.10659 0.18950 0.10929 1.17426 0.81423 0.72046 0.63643 0.85764 0.91652 0.89627 0.06702 0.19998 0.13675 1.17428 0.81427 0.72326 0.61947 0.89524 0.90937 0.86027 0.14521 0.18710 0.05984 1.17432 0.81428 0.73143 0.62605 0.83508 0.91630 0.87799 0.09098 0.15548 0.16540 1.17464 0.81355 0.78348 0.36542 0.79462 0.95560 0.78325 0.23302 0.12963 0.23582 1.17421 0.81436 0.72602 0.67860 0.90133 0.90901 0.91894 0.17669 0.17520 0.21902 0.51449 0.27857 0.50883 0.25997 0.50882 0.26316 0.51530 0.27896 0.51287 0.25602 0.51461 0.28075 0.51447 0.28169 0.51268 0.25824 0.51419 0.29319 0.51530 0.27668 0.50755 0.24375 0.51286 0.26762 0.51429 0.27574 0.51217 0.22742 0.51441 0.27704 0.51271 0.26869 -0.5188 -2.7473 0.2509 2.8071 -62.9916 -79.7245 -64.4118 -2.2687 0.2594 1.1331 6.0510 -10.6818 4.6308 -2.2687 0.2594 1.1331 -4.2831 5.8771 -2.5975 -15.4293 4.2580 -1.0568 -1.4190 7.3171 -4.7740 0.8415 -1653.5402 -561.2206 -398.6378 -12.6218 0.2364 -9.6214 -6.3728 8.5533 -11.2720 -366.4346 -336.5162 -151.7536 -5.6710 -1.4420 0.6078 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 0 136.1097 AuxInfo=1/0/N:11,9,8,6,7,4,5,10,3,2,1/E:(4,5)(6,7)/CRV:8.2,10.1/rA:27NN1CCCCCCCC2CHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s2s3;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.491945 0.000000 1.480856 2.701016 0.000000 2.459588 3.541674 1.560929 0.000000 2.506759 3.548266 1.561274 2.540555 0.000000 3.854414 3.860173 2.588657 1.544843 2.980630 0.000000 3.882835 3.859262 2.584783 2.975041 1.546144 2.550222 0.000000 4.346494 4.492481 3.028565 2.552333 2.554625 1.546893 1.546713 0.000000 1.487635 3.753878 2.572968 3.870851 3.185399 5.145324 4.647376 5.463989 0.000000 2.468270 1.195624 1.506795 2.492157 2.497406 3.046627 3.044471 3.641292 3.032371 0.000000 2.541807 3.792101 3.551273 4.704799 4.484676 5.986696 5.811706 6.566153 1.546283 3.477343 0.000000 2.714058 3.570151 2.194490 1.108311 3.506006 2.192581 3.986682 3.516058 4.092094 2.723834 4.590355 0.000000 2.599778 4.546399 2.150198 1.107744 2.773636 2.189905 3.359306 2.825762 4.057720 3.423652 5.066105 1.788043 0.000000 2.639662 4.548825 2.145738 2.767965 1.107190 3.358425 2.194877 2.826602 3.406022 3.424185 4.858794 3.773023 2.539156 0.000000 2.795417 3.593214 2.202247 3.509468 1.105864 3.993858 2.189941 3.514466 2.918153 2.743200 4.208203 4.360712 3.779650 1.783104 0.000000 4.229762 3.249524 2.880292 2.182747 3.410986 1.108101 2.844720 2.183361 5.372746 2.748780 6.006685 2.509222 3.102043 4.059230 4.254288 0.000000 4.629994 4.798492 3.534347 2.175383 3.976899 1.106591 3.512377 2.193166 6.016937 4.041471 6.812799 2.515802 2.511441 4.168526 5.032646 1.777507 0.000000 4.673743 4.796893 3.531813 3.973748 2.176145 3.512159 1.106645 2.192340 5.282851 4.039315 6.551584 5.028443 4.173417 2.521980 2.506881 3.857182 4.357045 0.000000 4.254554 3.245419 2.873933 3.401700 2.185099 2.843136 1.108407 2.183234 4.867855 2.743098 5.819719 4.239730 4.056726 3.106744 2.513796 2.689846 3.857320 1.777001 0.000000 4.519605 5.372039 3.442993 2.838752 2.838156 2.181528 2.181019 1.109735 5.692537 4.391446 6.926833 3.845393 2.661854 2.660244 3.837774 3.094383 2.495590 2.495934 3.094252 0.000000 5.405946 5.056479 4.029262 3.510869 3.513683 2.188781 2.189679 1.106551 6.482003 4.392570 7.530967 4.356114 3.842656 3.844826 4.355042 2.493812 2.545042 2.543693 2.495609 1.781073 0.000000 1.028889 3.773328 2.088657 2.522059 3.385765 4.032811 4.622773 4.826368 2.101992 2.867855 2.612238 2.356259 2.647383 3.475874 3.789877 4.382496 4.635045 5.499294 4.956697 4.986893 5.865662 0.000000 2.122401 4.850749 3.366711 4.536775 3.718485 5.865605 5.254886 6.059911 1.108092 4.073447 2.180827 4.812942 4.471270 3.634531 3.410935 6.237978 6.677584 5.747514 5.632079 6.108821 7.115767 2.653826 0.000000 2.116866 3.477088 2.622638 4.133121 2.800552 5.163531 4.166671 5.244196 1.105212 2.854190 2.180199 4.540518 4.431758 3.221407 2.197377 5.302970 6.149228 4.685193 4.276247 5.567299 6.184956 2.955606 1.773684 0.000000 2.838378 2.948301 3.441848 4.550032 4.511312 5.671223 5.636089 6.361368 2.200981 2.921636 1.103885 4.340537 5.135776 5.098077 4.284438 5.497514 6.514257 6.463918 5.456323 6.882517 7.236985 2.854842 3.106551 2.536753 0.000000 2.815290 4.481332 4.017040 4.887042 5.122201 6.289707 6.472547 7.029320 2.197916 4.108536 1.107275 4.584903 5.134636 5.355318 5.017242 6.380113 6.982631 7.265518 6.567445 7.305325 8.028837 2.496261 2.548559 3.104810 1.793549 0.000000 3.489688 4.498448 4.474325 5.735849 5.191638 6.973508 6.528598 7.434393 2.196300 4.324129 1.105989 5.681146 6.072266 5.557830 4.711247 6.966249 7.844869 7.163725 6.492687 7.794659 8.382048 3.668448 2.504896 2.530094 1.790198 1.783895 0.000000 1.9128095 0.7045670 0.6698042 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= 142 142 142 142 142 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 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= 4851 NPrTT= 24150 LenC2= 4676 LenP2D= 16434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.74D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -461.138413338081 -461.196497723211 -0.058084385131 -461.345828280634 -0.149330557423 -460.892020382600 0.453807898034 -461.332254322904 -0.440233940303 -461.391763467593 -0.059509144689 -461.391915862502 -0.000152394909 -461.391944427915 -0.000028565413 -461.391949491647 -0.000005063732 -461.391840951689 0.000108539958 -461.391841135927 -0.000000184238 -461.391841072780 0.000000063148 -461.391841160399 -0.000000087619 -461.391841167895 -0.000000007496 -461.391841168161 -0.000000000266 -461.391841168177 -0.000000000016 -461.391841168171 0.000000000006 -461.391841168 17 4.592283069934e+02 -2.355404509584e+03 7.928153581151e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.04130058e-01 -1.08087635e+00 9.87103284e-02 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 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003313504 0.004211329 -0.010075283 0.019317359 0.090086431 -0.008765415 0.007507758 -0.010514690 0.007227997 -0.002597346 -0.003117638 0.003067815 0.000715805 -0.004226701 -0.004770573 -0.006799332 0.004378965 0.005795296 -0.003473989 0.002084568 -0.008210976 -0.007209180 0.000904440 -0.001528803 0.002946114 -0.015316761 0.000440369 -0.021313905 -0.082889351 0.007301629 0.003723196 0.007044802 -0.003413738 0.002710049 0.001659248 0.000222911 0.002213464 0.000907796 -0.003948626 0.000554210 0.001861232 0.003782835 -0.001888120 0.001562551 0.000596210 0.000400229 -0.000058308 -0.000998160 0.000331802 -0.000409879 0.000679678 0.000615914 -0.000633849 -0.000393101 0.000040290 0.000374534 0.001075946 0.001132773 -0.001904505 0.000506171 -0.000360581 0.000646932 -0.000114304 -0.000290721 0.000046006 0.004937512 0.000087325 0.005058110 -0.003034791 0.000837448 -0.000935068 0.006860815 -0.002743632 0.003070870 -0.000362466 0.001680306 -0.001934307 0.007187409 0.005176267 -0.001956755 -0.004066357 0.090086431 0.014577564 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -461.398626515999 -461.398672445058 -0.000045929059 -461.398671768250 0.000000676808 -461.398672742444 -0.000000974194 -461.398729492080 -0.000056749636 -461.398729403267 0.000000088813 -461.398729532793 -0.000000129526 -461.398729731998 -0.000000199205 -461.398729736376 -0.000000004378 -461.398729736500 -0.000000000124 -461.398729736507 -0.000000000007 -461.398729736508 -0.000000000001 -461.398729737 12 4.588662493502e+02 -2.341062699392e+03 7.858726283238e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O 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 -14.005962 -13.993404 -9.977363 -9.936010 -9.925459 -9.908797 -9.903028 -9.898068 -9.896168 -9.895122 -9.885096 -0.849128 -0.820323 -0.755351 -0.693298 -0.679978 -0.647478 -0.575853 -0.569692 -0.543674 -0.518871 -0.460376 -0.444009 -0.421469 -0.404754 -0.396836 -0.392273 -0.364718 -0.350545 -0.346462 -0.342070 -0.337380 -0.321668 -0.312232 -0.306647 -0.299964 -0.288860 -0.288191 -0.279622 -0.276578 -0.265412 -0.182677 -0.012148 -0.006169 0.063635 0.075577 0.090159 0.098858 0.102732 0.109145 0.114918 0.119593 0.124247 0.141856 0.146008 0.153106 0.164936 0.169024 0.175532 0.179906 0.182054 0.185536 0.189764 0.192254 0.199541 0.210113 0.219080 0.234590 0.236609 0.245562 0.266014 0.274458 0.288677 0.294425 0.303156 0.309551 0.319808 0.327474 0.332041 0.347520 0.356894 0.365490 0.371359 0.404039 0.409663 0.423365 0.440790 0.454511 0.455950 0.480253 0.503959 0.515401 0.536111 0.542103 0.554524 0.583437 0.613370 0.674246 0.680491 0.692064 0.718636 0.741659 0.796146 0.818546 0.845430 0.862637 0.908591 0.947300 0.952490 0.966614 0.995556 1.008926 1.051185 1.052952 1.069972 1.079687 1.099289 1.105923 1.121863 1.141861 1.156763 1.170840 1.180657 1.193718 1.244422 1.278868 1.346817 1.390200 1.403577 1.456959 1.550266 22.443781 22.532201 22.550841 22.598699 22.624051 22.633225 22.664374 22.670041 22.679993 31.506262 31.549511 22.047596 22.048053 15.960719 15.948148 15.959601 15.956971 15.956897 15.958029 15.958039 15.958387 15.957124 1.753500 2.165319 1.397305 1.446532 1.399510 1.537325 1.479077 1.323410 1.424846 1.239698 1.274486 1.094736 1.134653 1.028258 1.036476 1.052015 1.133171 1.218810 1.213455 1.274204 1.272718 1.167938 1.151443 1.238073 1.509769 1.541319 1.369878 1.227729 1.443518 1.405348 1.769040 1.829464 1.770833 1.298320 1.168050 1.167724 1.139454 1.119850 1.215194 1.125721 1.168409 1.543788 1.059623 1.107006 1.220900 1.262171 1.133011 1.088273 1.299598 1.287073 1.376370 1.356034 1.439404 1.432410 1.140215 1.261464 1.233604 1.206287 1.409343 1.343578 1.738133 1.510675 1.216377 1.585549 1.516253 1.459921 1.593278 1.608150 1.363061 1.593830 2.008975 1.787560 2.473420 1.911549 2.540844 2.155507 2.123576 2.254779 2.250731 2.038457 2.152215 2.035467 1.910187 1.990839 2.027481 1.929862 2.149366 1.720311 1.973006 1.715429 2.113652 2.661345 3.816518 2.364605 3.021621 3.039553 3.001606 3.082784 3.162889 3.027915 3.152082 2.885828 2.750492 2.724150 2.596936 2.765016 2.608490 2.631534 2.689538 2.683837 2.869583 2.741694 2.950802 2.695923 2.639016 3.044230 3.487672 3.109956 2.943840 3.940888 57.421789 57.411323 57.414623 57.411721 57.398859 57.381799 57.375916 57.381717 57.387912 80.059966 80.070069 4.588662493502D+02 PT2015.400S 2017-11-19T20:25:14.000+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 N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.333293 0.005910 0.352752 -0.492046 -0.466441 -0.416264 -0.419560 -0.388309 -0.387308 -0.269024 -0.693367 0.206944 0.231203 0.228016 0.205735 0.231110 0.204638 0.203842 0.229086 0.192613 0.208017 0.248700 0.219516 0.209970 0.260411 0.208551 0.218598 0.00000 -9.90880 -9.90303 -9.89807 -9.89617 -9.89512 -9.88510 -0.84913 -0.82032 -0.75535 -0.69330 -0.67998 -0.64748 -0.57585 -0.56969 -0.54367 -0.51887 -0.46038 -0.44401 -0.42147 -0.40475 -0.39684 -0.39227 -0.36472 -0.35055 -0.34646 -0.34207 -0.33738 -0.32167 -0.31223 -0.30665 -0.29996 -0.28886 -0.28819 -0.27962 -0.27658 -0.26541 -0.18268 -0.01215 -0.00617 0.06364 0.07558 0.09016 0.09886 0.10273 0.10914 0.11492 0.11959 0.12425 0.14186 0.14601 0.15311 0.16494 0.16902 0.17553 0.17991 0.18205 0.18554 0.18976 0.19225 0.19954 0.21011 0.21908 0.23459 0.23661 0.24556 0.26601 0.27446 0.28868 0.29442 0.30316 0.30955 0.31981 0.32747 0.33204 0.34752 0.35689 0.36549 0.37136 0.40404 0.40966 0.42336 0.44079 0.45451 0.45595 0.48025 0.50396 0.51540 0.53611 0.54210 0.55452 0.58344 0.61337 0.67425 0.68049 0.69206 0.71864 0.74166 0.79615 0.81855 0.84543 0.86264 0.90859 0.94730 0.95249 0.96661 0.99556 1.00893 1.05118 1.05295 1.06997 1.07969 1.09929 1.10592 1.12186 1.14186 1.15676 1.17084 1.18066 1.19372 1.24442 1.27887 1.34682 1.39020 1.40358 1.45696 1.55027 22.44378 22.53220 22.55084 22.59870 22.62405 22.63322 22.66437 22.67004 22.67999 31.50626 31.54951 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.00596 -13.99340 -9.97736 -9.93601 -9.92546 -9.90880 -9.90303 -9.89807 -9.89617 -9.89512 -9.88510 -0.84913 -0.82032 -0.75535 -0.69330 -0.67998 -0.64748 -0.57585 -0.56969 -0.54367 -0.51887 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0.01223 0.09962 0.01154 0.04017 0.48493 0.23849 -0.00669 0.20082 -0.27760 0.37798 0.19539 0.03645 -0.08881 -0.13180 -0.22868 0.32266 1.43403 -1.13727 0.51267 0.28291 -0.08530 -0.54753 0.34256 0.08974 -0.17350 0.42932 -0.65348 0.15840 0.13598 0.18372 0.01086 0.09548 -0.24405 -0.41459 -0.10312 0.20737 -0.24453 0.31095 0.34030 -0.02870 0.41375 0.03141 -0.11882 -0.29362 0.27603 -0.13633 -0.09578 -0.34239 0.21398 -0.26291 0.25827 -0.16001 -0.16940 0.35606 -0.04073 -0.19765 0.03856 0.19779 -0.11556 0.60092 0.09591 0.51141 -0.03728 0.24300 -0.94610 -0.19195 0.81308 -0.37446 0.28477 -0.50530 0.02045 0.04272 -0.55581 -0.51735 0.26939 1.99203 0.72555 -0.19266 -0.13768 -1.04368 0.18150 -0.08347 -0.25546 0.06346 -0.22910 0.24713 0.18985 0.10799 0.04024 0.08621 0.31503 -0.03691 -0.10689 0.02124 -0.01229 -0.06927 -0.07366 -0.06248 -0.02503 0.01460 0.00561 -0.01573 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.15932 0.83098 0.82461 0.80232 0.92625 1.18913 0.93423 0.11336 0.45737 0.11728 1.16042 0.82963 0.94955 0.75403 0.83760 1.04655 0.83076 0.22627 0.16948 0.22707 1.17444 0.81394 0.73702 0.50250 0.84023 0.79265 0.91017 -0.07755 -0.02017 0.00090 1.17431 0.81415 0.72284 0.66189 0.86529 0.92471 0.86499 0.11178 0.20286 0.14106 1.17431 0.81415 0.72490 0.64358 0.87829 0.90117 0.87442 0.10719 0.18247 0.13268 1.17428 0.81425 0.72138 0.63778 0.86161 0.90810 0.89076 0.09600 0.18681 0.11762 1.17428 0.81425 0.72076 0.64035 0.85327 0.91681 0.89032 0.06948 0.19670 0.13096 1.17430 0.81428 0.72298 0.62665 0.89302 0.90644 0.85454 0.14673 0.18492 0.06496 1.17433 0.81431 0.73301 0.62565 0.82358 0.92768 0.87549 0.07323 0.17147 0.15055 1.17473 0.81358 0.78985 0.38860 0.77904 0.93557 0.76723 0.23633 0.11906 0.23806 1.17426 0.81437 0.72545 0.69016 0.89126 0.90888 0.90663 0.17514 0.19396 0.21393 0.51334 0.28278 0.51023 0.26415 0.51008 0.27087 0.51507 0.27791 0.51255 0.25725 0.51423 0.28260 0.51403 0.28364 0.51235 0.25982 0.51328 0.29725 0.51483 0.27755 0.50353 0.23697 0.51639 0.26025 0.51630 0.27213 0.50879 0.23649 0.51042 0.28508 0.50904 0.27344 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 N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.354849 -0.031361 0.325860 -0.483888 -0.433166 -0.408590 -0.407163 -0.388821 -0.369312 -0.242046 -0.694046 0.203877 0.225621 0.219053 0.207024 0.230200 0.203170 0.202338 0.227830 0.189472 0.207613 0.259499 0.223365 0.211575 0.254715 0.204507 0.217524 0.00000 -2.39904321e-01 -1.17207722e+00 2.80123925e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6098 -2.9791 0.7120 3.1231 -62.9876 -79.5922 -64.7436 -2.5156 0.4930 1.5735 6.1202 -10.4844 4.3642 -2.5156 0.4930 1.5735 -3.3453 2.9283 4.8809 -15.3064 3.5252 0.4911 -1.6088 5.5725 2.3058 0.8923 -1749.1136 -557.7785 -397.6379 -23.1201 -17.3866 -18.4603 3.2633 -4.6963 -8.7830 -383.8935 -354.0065 -151.1270 -4.4994 -1.7892 -4.0638 0 -461.3987297 3.214E-9 1.167E-5 4.5502135,-7.7948959,3.2446824,-1.8702826,0.3665008,1.1698858 C01 [X(C9H16N2)] -0.2399043 -1.1720772 0.2801239 @ -0.000006072 -0.000017699 -0.000012332 -0.000000141 0.000006471 -0.000006867 0.000021478 0.000047152 -0.000002800 -0.000005241 -0.000002598 0.000011593 -0.000011614 -0.000007267 -0.000001583 0.000011553 -0.000007075 0.000012321 -0.000008023 -0.000001770 0.000012532 -0.000000254 -0.000007389 0.000014414 -0.000008064 0.000016274 -0.000024191 -0.000008248 -0.000028844 -0.000002982 0.000007217 0.000011481 -0.000010377 0.000010202 0.000000669 0.000003304 0.000012787 0.000001061 0.000005752 0.000000354 -0.000003468 0.000004408 -0.000009076 -0.000003260 -0.000000890 0.000001010 -0.000004489 0.000010727 0.000006501 -0.000004675 0.000014300 -0.000009058 -0.000006846 0.000013351 -0.000010227 -0.000006279 0.000007680 0.000002433 -0.000006268 0.000017846 -0.000002695 -0.000006776 0.000022548 0.000009612 0.000005388 -0.000006016 0.000002038 0.000004446 -0.000013829 -0.000005466 -0.000002320 -0.000003445 -0.000005444 0.000007665 -0.000019189 0.000005406 0.000002645 -0.000023897 -0.000000967 0.000013769 -0.000022376 136.1097 AuxInfo=1/0/N:11,9,8,6,7,4,5,10,3,2,1/E:(4,5)(6,7)/CRV:8.2,10.1/rA:27NN1CCCCCCCC2CHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s2s3;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000211339 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1097 0 1 AuxInfo=1/0/N:11,9,8,6,7,4,5,10,3,2,1/E:(4,5)(6,7)/CRV:8.2,10.1/rA:27NN1CCCCCCCC2CHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s2s3;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11916.inp" -scrdir="/scratch/" chk=000211339-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 000211339 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000355 0.000091 0.114892 0.033225 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.592430e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 634.9251255710 142 328 142 42 42 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 0 136.1097 AuxInfo=1/0/N:11,9,8,6,7,4,5,10,3,2,1/E:(4,5)(6,7)/CRV:8.2,10.1/rA:27NN1CCCCCCCC2CHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s2s3;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.491944 0.000000 1.480856 2.701016 0.000000 2.459588 3.541673 1.560929 0.000000 2.506759 3.548266 1.561273 2.540554 0.000000 3.854413 3.860173 2.588658 1.544843 2.980629 0.000000 3.882834 3.859262 2.584783 2.975040 1.546143 2.550222 0.000000 4.346494 4.492480 3.028565 2.552333 2.554624 1.546894 1.546713 0.000000 1.487635 3.753878 2.572967 3.870850 3.185399 5.145323 4.647376 5.463989 0.000000 2.468270 1.195623 1.506796 2.492157 2.497406 3.046628 3.044472 3.641292 3.032371 0.000000 2.541806 3.792101 3.551272 4.704799 4.484676 5.986696 5.811705 6.566153 1.546283 3.477342 0.000000 2.714058 3.570151 2.194491 1.108311 3.506006 2.192581 3.986682 3.516059 4.092093 2.723834 4.590355 0.000000 2.599779 4.546399 2.150199 1.107745 2.773636 2.189905 3.359306 2.825761 4.057720 3.423653 5.066106 1.788043 0.000000 2.639663 4.548825 2.145738 2.767965 1.107191 3.358425 2.194876 2.826602 3.406022 3.424186 4.858794 3.773024 2.539156 0.000000 2.795418 3.593213 2.202247 3.509468 1.105865 3.993858 2.189941 3.514466 2.918153 2.743201 4.208203 4.360713 3.779651 1.783105 0.000000 4.229762 3.249524 2.880292 2.182747 3.410986 1.108101 2.844721 2.183362 5.372746 2.748781 6.006686 2.509222 3.102043 4.059230 4.254288 0.000000 4.629993 4.798492 3.534347 2.175383 3.976898 1.106591 3.512377 2.193166 6.016937 4.041471 6.812799 2.515802 2.511441 4.168526 5.032647 1.777508 0.000000 4.673743 4.796893 3.531813 3.973748 2.176145 3.512159 1.106645 2.192340 5.282851 4.039316 6.551584 5.028443 4.173417 2.521979 2.506882 3.857183 4.357045 0.000000 4.254554 3.245418 2.873933 3.401699 2.185098 2.843135 1.108407 2.183234 4.867855 2.743098 5.819718 4.239730 4.056726 3.106744 2.513796 2.689846 3.857320 1.777002 0.000000 4.519605 5.372039 3.442994 2.838752 2.838155 2.181528 2.181019 1.109735 5.692537 4.391447 6.926833 3.845393 2.661854 2.660243 3.837774 3.094384 2.495590 2.495934 3.094253 0.000000 5.405946 5.056479 4.029262 3.510869 3.513683 2.188781 2.189680 1.106551 6.482003 4.392571 7.530967 4.356114 3.842655 3.844826 4.355043 2.493812 2.545042 2.543694 2.495610 1.781074 0.000000 1.028889 3.773328 2.088657 2.522059 3.385765 4.032811 4.622773 4.826368 2.101992 2.867856 2.612237 2.356260 2.647384 3.475875 3.789877 4.382496 4.635045 5.499295 4.956697 4.986894 5.865663 0.000000 2.122401 4.850749 3.366710 4.536774 3.718485 5.865604 5.254885 6.059910 1.108092 4.073447 2.180828 4.812941 4.471270 3.634531 3.410934 6.237978 6.677584 5.747514 5.632079 6.108821 7.115767 2.653825 0.000000 2.116866 3.477087 2.622637 4.133120 2.800552 5.163530 4.166670 5.244196 1.105212 2.854190 2.180199 4.540518 4.431758 3.221407 2.197377 5.302970 6.149227 4.685192 4.276247 5.567299 6.184956 2.955606 1.773683 0.000000 2.838378 2.948301 3.441848 4.550032 4.511312 5.671223 5.636089 6.361368 2.200981 2.921636 1.103884 4.340537 5.135777 5.098078 4.284438 5.497514 6.514257 6.463919 5.456323 6.882518 7.236985 2.854842 3.106551 2.536753 0.000000 2.815289 4.481332 4.017040 4.887042 5.122200 6.289707 6.472546 7.029319 2.197915 4.108536 1.107275 4.584903 5.134636 5.355318 5.017242 6.380113 6.982631 7.265518 6.567445 7.305325 8.028837 2.496260 2.548559 3.104809 1.793548 0.000000 3.489688 4.498449 4.474326 5.735849 5.191638 6.973508 6.528599 7.434394 2.196300 4.324130 1.105990 5.681147 6.072267 5.557831 4.711246 6.966250 7.844869 7.163726 6.492687 7.794660 8.382048 3.668448 2.504896 2.530095 1.790198 1.783896 0.000000 C9H16N2 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 0 136.1097 AuxInfo=1/0/N:11,9,8,6,7,4,5,10,3,2,1/E:(4,5)(6,7)/CRV:8.2,10.1/rA:27NN1CCCCCCCC2CHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s2s3;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9128099 0.7045671 0.6698042 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= 4851 NPrTT= 24150 LenC2= 4676 LenP2D= 16434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.74D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -461.154329919197 -461.202859824607 -0.048529905410 -461.330996626511 -0.128136801903 -460.656587691328 0.674408935182 -461.307607246526 -0.651019555198 -461.398534986731 -0.090927740205 -461.398758289789 -0.000223303058 -461.398820047464 -0.000061757675 -461.398832613226 -0.000012565762 -461.398854213244 -0.000021600018 -461.398854418605 -0.000000205361 -461.398854264243 0.000000154362 -461.398854501730 -0.000000237487 -461.398854514241 -0.000000012511 -461.398854514364 -0.000000000124 -461.398854514387 -0.000000000023 -461.398854514385 0.000000000003 -461.398854514 17 4.588655852258e+02 -2.341062010571e+03 7.858724452595e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 939524096 MDV= 887896276 LenX= 887896276 LenY= 887875671 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= 10153 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016690. 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= 10153 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= 5.00D-15 1.19D-09 XBig12= 1.27D+02 4.02D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.00D-15 1.19D-09 XBig12= 3.07D+01 7.49D-01. 81 vectors produced by pass 2 Test12= 5.00D-15 1.19D-09 XBig12= 7.32D-02 3.50D-02. 81 vectors produced by pass 3 Test12= 5.00D-15 1.19D-09 XBig12= 2.19D-05 5.56D-04. 35 vectors produced by pass 4 Test12= 5.00D-15 1.19D-09 XBig12= 1.98D-09 1.00D-05. 3 vectors produced by pass 5 Test12= 5.00D-15 1.19D-09 XBig12= 1.88D-13 3.90D-08. 1 vectors produced by pass 6 Test12= 5.00D-15 1.19D-09 XBig12= 1.63D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 363 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.341 0.297 100.328 -0.275 -3.118 93.283 161.236 3.925 191.664 -2.062 -21.425 158.357 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1065.400S 2017-11-19T20:29:55.000+01:00 -14.00596 -13.99343 -9.97739 -9.93601 -9.92546 -9.90881 -9.90304 -9.89808 -9.89619 -9.89514 -9.88508 -0.84914 -0.82032 -0.75537 -0.69330 -0.67997 -0.64748 -0.57585 -0.56969 -0.54367 -0.51887 -0.46040 -0.44403 -0.42148 -0.40476 -0.39683 -0.39227 -0.36471 -0.35054 -0.34645 -0.34207 -0.33737 -0.32166 -0.31223 -0.30664 -0.29996 -0.28886 -0.28819 -0.27962 -0.27658 -0.26541 -0.18269 -0.01217 -0.00617 0.06363 0.07557 0.09014 0.09884 0.10273 0.10915 0.11491 0.11959 0.12425 0.14185 0.14600 0.15310 0.16495 0.16902 0.17554 0.17991 0.18203 0.18554 0.18976 0.19225 0.19954 0.21011 0.21908 0.23457 0.23660 0.24557 0.26601 0.27446 0.28867 0.29441 0.30316 0.30955 0.31979 0.32747 0.33203 0.34752 0.35689 0.36549 0.37131 0.40404 0.40964 0.42335 0.44079 0.45452 0.45595 0.48026 0.50391 0.51539 0.53608 0.54211 0.55451 0.58334 0.61336 0.67422 0.68050 0.69199 0.71863 0.74155 0.79613 0.81853 0.84545 0.86260 0.90859 0.94729 0.95249 0.96662 0.99556 1.00893 1.05118 1.05295 1.06998 1.07970 1.09929 1.10592 1.12186 1.14186 1.15676 1.17078 1.18064 1.19369 1.24441 1.27887 1.34681 1.39021 1.40358 1.45696 1.55025 22.44377 22.53221 22.55083 22.59868 22.62405 22.63322 22.66436 22.67003 22.67997 31.50626 31.54949 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 N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.354811 -0.031416 0.324709 -0.483754 -0.432460 -0.408179 -0.407261 -0.389194 -0.369391 -0.241611 -0.693852 0.203843 0.225618 0.218989 0.206977 0.230111 0.203126 0.202338 0.227845 0.189589 0.207677 0.259511 0.223352 0.211619 0.254681 0.204462 0.217483 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C C C C C -0.095300 -0.031416 0.324709 -0.054292 -0.006495 0.025058 0.022922 0.008072 0.065580 -0.241611 -0.017227 0.00000 -2.42069091e-01 -1.06474714e+00 5.63647387e-01 1.18341463e+02 2.97183883e-01 1.00328397e+02 -2.75279384e-01 -3.11845817e+00 9.32834259e+01 -7.3083 -5.4524 0.0003 0.0005 0.0006 20.8899 45.6595 72.1659 109.6871 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 45.4501 71.9525 109.6386 128.2695 144.1683 206.0245 240.9324 264.9210 297.8770 314.7329 376.1697 388.6345 426.9848 446.8048 505.4308 567.2140 576.0139 629.7289 648.6591 780.4794 787.0303 814.0277 844.8266 883.2629 910.8821 919.0523 936.6242 966.5446 1032.7542 1052.7243 1059.8387 1094.8921 1099.1745 1129.6621 1137.6873 1152.6729 1161.1372 1218.7407 1255.7807 1264.1780 1266.8208 1288.8319 1309.3721 1332.7670 1338.1878 1342.4510 1345.1476 1356.1969 1391.4593 1453.6094 1456.9903 1462.3271 1464.9567 1472.2105 1475.1372 1477.7494 1478.3621 1488.0189 2147.3632 2969.3468 2973.9951 2977.0525 2977.7980 2980.8397 2984.8747 2992.3325 3035.4912 3035.8992 3040.6811 3042.4244 3050.3969 3059.2239 3068.7099 3091.2744 3445.0508 2.1835 3.4524 4.6348 3.4917 3.3855 1.9852 1.9543 1.3943 2.5747 2.8746 2.1175 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