Gaussian 09 GINC-KIMIK2028 CBGUSER 000066307 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 102.0703 0 1 AuxInfo=1/0/N:6,7,4,5,8,3,2,1/E:(1,2)(3,4)/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23372.inp" -scrdir="/scratch/" chk=000066307.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066307 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 21 3 19 20 4 5 8 6 9 10 7 11 12 7 13 14 15 16 17 18 1.4159 0.9719 1.4673 1.0195 1.0195 1.533 1.5329 1.5256 1.5288 1.0979 1.0957 1.5288 1.0955 1.0977 1.5305 1.0948 1.0961 1.0961 1.0948 1.0956 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 19 2 2 2 4 4 5 3 3 3 6 6 9 3 3 3 7 7 11 4 4 4 7 7 13 5 5 5 6 6 15 1 1 1 3 3 17 1 2 2 2 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 21 19 20 20 4 5 8 5 8 8 6 9 10 9 10 10 7 11 12 11 12 12 7 13 14 13 14 14 6 15 16 15 16 16 3 17 18 17 18 18 107.9917 109.6151 109.7428 106.1327 110.0212 110.0251 109.7992 101.3968 112.6685 112.6686 104.8331 110.4761 113.6571 109.1448 111.4138 107.2838 104.8381 113.3857 110.4511 111.8403 109.1476 107.1589 105.9818 111.2232 110.6011 111.7652 109.9178 107.3873 105.9844 110.5936 111.2249 109.9214 111.7678 107.3843 108.5595 108.5145 108.5019 112.0282 111.5243 107.6148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 21 21 21 19 19 19 20 20 20 2 2 2 5 5 5 8 8 8 2 2 2 4 4 4 8 8 8 2 2 2 4 4 4 5 5 5 3 3 3 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 8 8 8 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 17 18 4 5 8 4 5 8 6 9 10 6 9 10 6 9 10 7 11 12 7 11 12 7 11 12 1 17 18 1 17 18 1 17 18 7 13 14 7 13 14 7 13 14 6 15 16 6 15 16 6 15 16 5 15 16 5 15 16 5 15 16 -71.6063 50.3768 167.0299 -67.1293 -178.0242 57.4218 176.6834 65.7885 -58.7655 -77.085 165.4613 44.8093 39.3538 -78.1 161.2481 160.0347 42.581 -78.0709 77.0939 -45.1729 -165.4585 -39.342 -161.6088 78.1056 -160.0229 77.7104 -42.5753 -63.4879 176.698 56.0014 59.5165 -60.2976 179.0057 173.5026 53.6885 -67.0081 -24.7073 -146.3754 94.3861 93.652 -28.0161 -147.2546 -148.0561 90.2759 -28.9626 24.677 -94.4182 146.3508 147.9439 28.8487 -90.3823 -93.6572 147.2476 28.0165 0.0194 119.5565 -121.3054 121.3391 -119.1239 0.0142 -119.5231 0.0139 119.152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 2775 NPrTT= 13737 LenC2= 2737 LenP2D= 10177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00043313 0.00000015 0.00000012 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.78976 1.87308 2.80911 1.94526 1.94262 2.94518 2.93611 2.93165 2.92436 2.09780 2.09112 2.95735 2.09062 2.09313 2.95222 2.08801 2.08332 2.08541 2.08938 2.10149 2.08681 1.89070 1.93693 1.96579 1.92840 1.89116 1.91083 1.95149 1.78349 1.96372 1.95512 1.79920 1.91031 1.96962 1.93620 1.95713 1.89063 1.85419 1.94541 1.90698 1.96546 1.92827 1.86387 1.82809 1.96866 1.88861 1.97332 1.90822 1.89437 1.84396 1.94656 1.92840 1.93133 1.94785 1.86719 1.94809 1.92971 1.81876 1.93457 1.92811 1.90098 -1.16923 0.99286 3.03288 -1.34252 3.00877 0.83152 2.76822 0.83632 -1.34093 -1.27410 2.94768 0.84092 0.74248 -1.31893 2.85749 2.84234 0.78093 -1.32583 1.44953 -0.69744 -2.75326 -0.55266 -2.69964 1.52773 -2.65851 1.47770 -0.57812 -0.97974 -3.13909 1.03527 1.15326 -1.00608 -3.11491 -3.13215 0.99169 -1.11714 -0.65253 -2.80567 1.38159 1.39065 -0.76249 -2.85842 -2.77601 1.35404 -0.74189 0.15698 -1.94246 2.26630 2.29129 0.19184 -1.88258 -1.90941 2.27433 0.19991 0.30584 2.41523 -1.79078 2.45597 -1.71783 0.35935 -1.71472 0.39467 2.47186 0.00031 -0.00006 0.00000 0.00005 0.00005 0.00014 0.00026 -0.00012 0.00052 -0.00011 -0.00004 -0.00007 -0.00001 -0.00004 -0.00053 -0.00002 0.00028 0.00018 0.00004 -0.00001 -0.00006 -0.00002 -0.00011 -0.00009 0.00003 0.00018 0.00006 -0.00017 -0.00030 0.00008 0.00015 0.00036 -0.00019 -0.00007 -0.00041 0.00017 0.00013 0.00020 -0.00004 -0.00008 0.00009 -0.00034 0.00015 -0.00017 0.00016 0.00003 -0.00005 0.00009 -0.00005 0.00027 -0.00007 -0.00013 0.00002 -0.00031 0.00021 0.00007 -0.00005 -0.00002 -0.00001 0.00003 -0.00002 -0.00006 -0.00007 -0.00012 -0.00019 0.00005 -0.00007 -0.00008 0.00015 0.00004 -0.00045 -0.00008 -0.00006 -0.00045 -0.00008 -0.00006 -0.00041 -0.00004 -0.00002 0.00042 0.00021 0.00009 0.00034 0.00012 0.00001 0.00035 0.00013 0.00002 -0.00007 -0.00004 -0.00003 0.00010 0.00013 0.00014 -0.00013 -0.00010 -0.00009 0.00029 0.00037 0.00031 0.00008 0.00016 0.00010 0.00007 0.00015 0.00009 -0.00006 -0.00022 -0.00034 0.00009 -0.00007 -0.00020 0.00010 -0.00006 -0.00018 -0.00022 -0.00013 -0.00005 -0.00016 -0.00008 0.00000 -0.00020 -0.00012 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00011 -0.00013 0.00004 -0.00014 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00013 0.00000 -0.00004 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00004 -0.00002 0.00008 0.00008 -0.00005 -0.00005 0.00003 0.00004 -0.00003 0.00009 -0.00008 -0.00004 -0.00008 0.00005 -0.00002 -0.00001 0.00007 -0.00001 0.00016 -0.00014 0.00007 -0.00007 0.00003 -0.00003 -0.00004 -0.00006 0.00009 -0.00007 0.00012 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00014 0.00008 0.00010 0.00013 0.00007 0.00009 -0.00004 -0.00018 -0.00014 -0.00005 -0.00019 -0.00015 -0.00008 -0.00022 -0.00018 -0.00050 -0.00047 -0.00048 -0.00048 -0.00045 -0.00046 -0.00045 -0.00041 -0.00042 -0.00003 -0.00003 -0.00003 -0.00007 -0.00007 -0.00007 -0.00003 -0.00003 -0.00003 0.00059 0.00065 0.00073 0.00070 0.00076 0.00084 0.00065 0.00071 0.00079 0.00081 0.00095 0.00097 0.00082 0.00096 0.00098 0.00085 0.00099 0.00101 -0.00085 -0.00098 -0.00099 -0.00096 -0.00109 -0.00110 -0.00103 -0.00116 -0.00117 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 0.00000 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 -0.00001 -0.00001 -0.00001 -0.00011 -0.00013 0.00004 -0.00014 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00013 0.00000 -0.00004 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00004 -0.00002 0.00008 0.00008 -0.00005 -0.00005 0.00003 0.00004 -0.00003 0.00009 -0.00008 -0.00004 -0.00008 0.00005 -0.00002 -0.00001 0.00007 -0.00001 0.00016 -0.00014 0.00007 -0.00007 0.00003 -0.00003 -0.00004 -0.00006 0.00009 -0.00007 0.00012 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00014 0.00008 0.00010 0.00013 0.00007 0.00009 -0.00004 -0.00018 -0.00014 -0.00005 -0.00019 -0.00015 -0.00008 -0.00022 -0.00018 -0.00050 -0.00047 -0.00048 -0.00048 -0.00045 -0.00046 -0.00045 -0.00041 -0.00042 -0.00003 -0.00003 -0.00003 -0.00007 -0.00007 -0.00007 -0.00003 -0.00003 -0.00003 0.00059 0.00065 0.00073 0.00070 0.00076 0.00084 0.00065 0.00071 0.00079 0.00081 0.00095 0.00097 0.00082 0.00096 0.00098 0.00085 0.00099 0.00101 -0.00085 -0.00098 -0.00099 -0.00096 -0.00109 -0.00110 -0.00103 -0.00116 -0.00117 2.78976 1.87307 2.80911 1.94525 1.94262 2.94507 2.93598 2.93169 2.92422 2.09783 2.09112 2.95733 2.09062 2.09313 2.95236 2.08801 2.08328 2.08538 2.08935 2.10148 2.08681 1.89071 1.93695 1.96580 1.92839 1.89112 1.91081 1.95157 1.78357 1.96367 1.95507 1.79923 1.91035 1.96959 1.93629 1.95705 1.89058 1.85411 1.94546 1.90696 1.96545 1.92834 1.86386 1.82825 1.96851 1.88868 1.97325 1.90824 1.89433 1.84392 1.94650 1.92849 1.93126 1.94796 1.86716 1.94808 1.92972 1.81877 1.93457 1.92811 1.90098 -1.16922 0.99288 3.03290 -1.34238 3.00885 0.83162 2.76835 0.83639 -1.34084 -1.27414 2.94750 0.84078 0.74243 -1.31912 2.85735 2.84226 0.78071 -1.32601 1.44903 -0.69791 -2.75373 -0.55314 -2.70009 1.52727 -2.65896 1.47729 -0.57854 -0.97977 -3.13913 1.03523 1.15320 -1.00615 -3.11498 -3.13217 0.99166 -1.11717 -0.65194 -2.80502 1.38232 1.39135 -0.76173 -2.85757 -2.77536 1.35475 -0.74109 0.15780 -1.94150 2.26728 2.29211 0.19280 -1.88160 -1.90856 2.27532 0.20092 0.30499 2.41424 -1.79177 2.45501 -1.71892 0.35825 -1.71574 0.39351 2.47069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000530 0.000181 0.001860 0.000433 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.091753e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 21 3 19 20 4 5 8 6 9 10 7 11 12 7 13 14 15 16 17 18 1.4763 0.9912 1.4865 1.0294 1.028 1.5585 1.5537 1.5514 1.5475 1.1101 1.1066 1.565 1.1063 1.1076 1.5622 1.1049 1.1024 1.1036 1.1057 1.1121 1.1043 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 8 3 3 19 2 2 2 4 4 5 3 3 3 6 6 9 3 3 3 7 7 11 4 4 4 7 7 13 5 5 5 6 6 15 1 1 1 3 3 17 1 2 2 2 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 21 19 20 20 4 5 8 5 8 8 6 9 10 9 10 10 7 11 12 11 12 12 7 13 14 13 14 14 6 15 16 15 16 16 3 17 18 17 18 18 108.3294 110.978 112.6317 110.4892 108.3557 109.4827 111.8119 102.1867 112.5129 112.02 103.0866 109.4526 112.8507 110.9362 112.1355 108.3249 106.237 111.4638 109.262 112.6128 110.4817 106.7918 104.7418 112.7957 108.2091 113.0629 109.3327 108.5391 105.6513 111.5298 110.4893 110.6569 111.6033 106.9822 111.6173 110.5644 104.2075 110.8425 110.4726 108.9183 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 21 21 19 19 19 20 20 20 2 2 2 5 5 5 8 8 8 2 2 2 4 4 4 8 8 8 2 2 2 4 4 4 5 5 5 3 3 3 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 8 8 8 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 17 18 4 5 8 4 5 8 6 9 10 6 9 10 6 9 10 7 11 12 7 11 12 7 11 12 1 17 18 1 17 18 1 17 18 7 13 14 7 13 14 7 13 14 6 15 16 6 15 16 6 15 16 5 15 16 5 15 16 5 15 -66.9922 56.8864 173.771 -76.9205 172.3899 47.6427 158.6073 47.9177 -76.8295 -73.0003 168.8896 48.1811 42.5408 -75.5693 163.7223 162.8542 44.7441 -75.9643 83.0522 -39.9603 -157.75 -31.6654 -154.6779 87.5324 -152.3215 84.6659 -33.1238 -56.1352 -179.8568 59.3164 66.0772 -57.6444 -178.4712 -179.4588 56.8196 -64.0072 -37.3874 -160.7531 79.1592 79.6783 -43.6874 -163.7752 -159.0536 77.5808 -42.507 8.9945 -111.2947 129.8497 131.2811 10.9919 -107.8637 -109.4012 130.3096 11.454 17.5231 138.3822 -102.6041 140.7165 -98.4243 20.5894 -98.246 22.6132 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:6,7,4,5,8,3,2,1/E:(1,2)(3,4)/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.858398 0.000000 2.389009 1.467332 0.000000 2.909650 2.458309 1.532969 0.000000 3.763667 2.458315 1.532905 2.372443 0.000000 4.366949 3.010476 2.426358 1.528813 2.443036 0.000000 4.769401 3.010682 2.426389 2.442994 1.528812 1.530513 0.000000 1.415946 2.448861 1.525572 2.545583 2.545531 3.793181 3.793161 0.000000 3.066228 3.399561 2.175495 1.097864 2.757998 2.154872 2.961803 2.679969 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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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|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 1.13226 0.85956 0.94150 0.88945 1.21546 0.98882 1.27076 0.45108 0.19650 0.47466 1.15940 0.83094 0.84243 0.80850 1.15152 0.95487 0.95823 0.46350 0.13968 0.23875 1.17438 0.81398 0.73789 0.43643 0.89216 0.87714 0.79583 -0.02114 0.02728 -0.07097 1.17427 0.81414 0.72509 0.62965 0.87665 0.88557 0.91677 0.15287 0.13974 0.24953 1.17427 0.81413 0.72565 0.62963 0.85882 0.90629 0.91326 0.07682 0.20688 0.22648 1.17426 0.81422 0.72709 0.59619 0.86055 0.88125 0.93390 0.09617 0.11653 0.22090 1.17426 0.81424 0.72747 0.58756 0.88786 0.85926 0.92892 0.13097 0.08582 0.21628 1.17435 0.81411 0.74294 0.61206 0.84307 0.85579 0.92002 0.11341 0.17645 0.21745 0.51893 0.28371 0.51902 0.24069 0.51928 0.24724 0.51827 0.28714 0.52077 0.27558 0.51852 0.24332 0.51873 0.24350 0.52090 0.27609 0.52336 0.28701 0.52120 0.25098 0.50564 0.22736 0.51135 0.24457 0.49786 0.14825 -0.3621 -0.1878 1.4987 1.5532 -57.1657 -45.6098 -50.2158 -0.0709 -0.8294 -1.4582 -6.1686 5.3873 0.7813 -0.0709 -0.8294 -1.4582 -23.2734 -0.0057 1.4247 11.0264 -0.7371 1.2132 7.3692 -0.9774 -3.0450 -3.1670 -885.6416 -280.5660 -217.4857 -0.7000 3.2731 -9.9619 -8.4025 -11.9000 -0.3645 -161.2410 -155.9566 -79.2251 -7.3084 0.6334 0.6144 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:6,7,4,5,8,3,2,1/E:(1,2)(3,4)/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.947360 0.000000 2.504713 1.486519 0.000000 3.098496 2.469394 1.558522 0.000000 3.883589 2.482826 1.553723 2.421859 0.000000 4.538063 2.944384 2.432273 1.547506 2.491766 0.000000 4.950752 3.146071 2.494579 2.462879 1.564963 1.562250 0.000000 1.476277 2.515989 1.551362 2.585972 2.574537 3.836516 3.843629 0.000000 3.294292 3.424477 2.194013 1.110110 2.774938 2.203368 2.877477 2.716653 0.000000 2.977799 2.673119 2.234490 1.106573 3.418248 2.215798 3.435814 3.008795 1.797022 0.000000 4.350895 2.614535 2.212670 3.383660 1.106309 3.339154 2.237058 3.050525 3.848207 4.273376 0.000000 4.057402 3.406104 2.185491 2.886344 1.107638 3.164259 2.211118 2.626165 2.807325 3.936176 1.777301 0.000000 5.320014 4.018286 3.418142 2.222747 3.394000 1.104925 2.239176 4.687912 2.492566 2.713576 4.297422 3.857691 0.000000 4.809821 2.720371 2.800483 2.162498 3.053274 1.102448 2.190060 4.291930 3.081374 2.428168 3.648100 3.942527 1.791887 0.000000 5.689345 3.399551 3.189434 3.334243 2.221378 2.207901 1.103553 4.612379 3.915911 4.171749 2.403350 3.011068 2.844769 2.351912 0.000000 5.635955 4.187619 3.312552 3.090658 2.209728 2.221487 1.105652 4.449956 3.138289 4.115599 2.901102 2.348679 2.429829 3.043790 1.775680 0.000000 2.137617 3.478542 2.207048 2.832356 2.813368 4.084863 4.007259 1.112061 2.508654 3.395199 3.458042 2.428306 4.757519 4.771839 4.924728 4.348463 0.000000 2.049167 2.778044 2.196490 3.541748 2.861808 4.605577 4.335594 1.104291 3.751031 3.991457 2.938833 2.897401 5.542709 4.965661 4.944114 4.966833 1.803454 0.000000 2.527141 1.029387 2.089265 2.823375 3.390073 3.579103 4.060594 2.654229 3.743702 2.636217 3.574275 4.199114 4.567363 3.280763 4.369651 5.076023 3.695294 2.953327 0.000000 3.480764 1.027992 2.107741 3.366410 2.635211 3.673644 3.486616 2.897640 4.244209 3.688074 2.320018 3.551685 4.776519 3.427974 3.529708 4.515589 3.880591 2.761449 1.690329 0.000000 0.991190 3.311383 2.733475 2.784214 4.155073 4.307278 4.977307 2.020442 2.845884 2.454624 4.817444 4.306334 4.929290 4.632783 5.800310 5.593699 2.375992 2.876360 2.872356 4.048983 0.000000 3.5712887 1.4119502 1.3386980 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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 2775 NPrTT= 13737 LenC2= 2732 LenP2D= 10125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.64D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -365.667142222938 -365.715298892429 -0.048156669491 -365.899698539208 -0.184399646779 -365.901505802913 -0.001807263705 -365.903572935119 -0.002067132206 -365.903615940021 -0.000043004902 -365.903621886972 -0.000005946951 -365.903626289417 -0.000004402444 -365.903626411577 -0.000000122161 -365.903626413628 -0.000000002051 -365.903626431482 -0.000000017853 -365.903626431837 -0.000000000355 -365.903626431869 -0.000000000032 -365.903626431867 0.000000000002 -365.903626432 14 3.646459020007e+02 -1.693439584800e+03 5.428670892172e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17104884. IVT= 53572 IEndB= 53572 NGot= 939524096 MDV= 923387569 LenX= 923387569 LenY= 923375892 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.42465487e-01 -7.39012104e-02 5.89614687e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.035417329 -0.007692217 -0.018640679 -0.005742694 -0.001234686 -0.009664325 -0.001763325 0.010236782 0.010006438 0.002884793 -0.008709721 -0.001694399 -0.001130035 0.007269581 0.000890161 -0.007841865 -0.010064342 -0.004660412 -0.012241317 0.007627645 -0.002409818 -0.013553901 0.008491037 0.015432361 0.003631571 0.000226791 0.007480381 0.004049832 -0.003718788 -0.004317731 0.002437461 0.006217157 -0.002394975 0.004162195 -0.000126878 0.006533704 -0.003643919 -0.005221144 0.003221406 -0.000191583 -0.001898701 -0.004082651 -0.001528612 0.002366988 -0.003534832 -0.005465819 0.002015150 0.004245387 -0.004879204 0.003248067 0.012354304 0.003420135 0.003951846 -0.004226400 0.005008877 -0.009823967 -0.004618690 -0.002113074 0.012142922 -0.003498502 -0.000916846 -0.015303523 0.003579272 0.035417329 0.008155616 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -365.912942497463 -365.912942629493 -0.000000132031 -365.912987801340 -0.000045171847 -365.912987925556 -0.000000124215 -365.912987916423 0.000000009133 -365.912987933053 -0.000000016630 -365.912987933195 -0.000000000142 -365.912987933229 -0.000000000034 -365.912987933233 -0.000000000004 -365.912987933 9 3.640282688473e+02 -1.677235472364e+03 5.351971610714e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17103814. IVT= 53572 IEndB= 53572 NGot= 939524096 MDV= 923387569 LenX= 923387569 LenY= 923375892 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= 5671 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 O O O O O O O O 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 -18.759008 -13.963959 -9.936233 -9.930616 -9.891549 -9.888529 -9.885242 -9.879986 -0.924068 -0.806466 -0.725442 -0.649075 -0.636496 -0.583751 -0.504429 -0.491914 -0.452791 -0.430108 -0.421259 -0.408357 -0.379465 -0.366025 -0.352110 -0.326238 -0.299074 -0.292782 -0.288852 -0.280407 -0.268678 -0.265380 -0.223337 -0.172656 0.033966 0.070698 0.090897 0.099251 0.107368 0.119049 0.131853 0.142063 0.149950 0.151216 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1.339835 1.417073 1.515153 1.262881 1.472619 1.243678 1.305815 1.262001 1.442647 1.554487 1.633360 1.559442 1.509440 1.938723 1.589852 1.531419 1.838270 1.665971 2.463259 2.823212 2.318485 2.167997 2.041397 2.137401 2.068128 1.984432 2.128128 2.443733 2.005833 2.223850 2.595323 2.478155 3.099892 2.883934 3.057915 3.076587 3.054337 2.907664 3.078732 2.862301 2.846280 2.634633 2.660910 2.653958 2.591443 2.689840 2.619498 2.830198 2.770444 2.919606 3.676724 3.034184 4.660581 57.418395 57.407683 57.410977 57.402459 57.370406 57.375684 80.072066 105.850109 3.640282688473D+02 PT1190.600S 2017-05-31T00:01:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C H H H H H H H H H H H H H -0.420056 -0.547826 0.337020 -0.564273 -0.532237 -0.421075 -0.412645 -0.469638 0.197363 0.240289 0.233485 0.194592 0.203648 0.238159 0.237766 0.203002 0.189624 0.227821 0.267004 0.244083 0.353896 0.00000 -9.88853 -9.88524 -9.87999 -0.92407 -0.80647 -0.72544 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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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|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 1.13237 0.85947 0.94790 0.90719 1.16233 0.98202 1.28593 0.44684 0.21285 0.50305 1.15937 0.83104 0.83527 0.80208 1.13527 0.98269 0.94320 0.45375 0.20053 0.24208 1.17446 0.81401 0.73543 0.46528 0.87897 0.86920 0.78177 -0.02829 0.05458 -0.05855 1.17434 0.81416 0.72549 0.62897 0.86558 0.87563 0.90614 0.14114 0.14219 0.21215 1.17432 0.81417 0.72378 0.64604 0.84612 0.89148 0.91325 0.07932 0.17137 0.25541 1.17432 0.81424 0.72642 0.62042 0.85334 0.86433 0.93031 0.10381 0.13021 0.20357 1.17433 0.81428 0.72633 0.60907 0.87334 0.85222 0.91733 0.13464 0.09738 0.19778 1.17446 0.81412 0.74136 0.64673 0.81481 0.84871 0.90758 0.10741 0.17612 0.20009 0.51365 0.30194 0.51466 0.26538 0.51509 0.27164 0.51455 0.27872 0.51554 0.28044 0.51241 0.25179 0.51633 0.26580 0.51616 0.27957 0.51475 0.29873 0.51631 0.26229 0.49851 0.22915 0.50326 0.24345 0.48991 0.16780 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C H H H H H H H H H H H H H -0.439944 -0.585287 0.313146 -0.485779 -0.515258 -0.420971 -0.396689 -0.431384 0.184414 0.219962 0.213269 0.206730 0.204012 0.235799 0.217868 0.204271 0.186519 0.221397 0.272339 0.253294 0.342294 0.00000 -2.95551456e-01 3.81839283e-02 4.37568943e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7512 0.0971 1.1122 1.3456 -58.2248 -45.5688 -49.8836 -1.3804 -1.0334 -1.9258 -6.9991 5.6569 1.3421 -1.3804 -1.0334 -1.9258 -28.9448 0.4904 -1.2636 10.6648 -2.7364 -1.5152 6.1215 2.5935 -4.4067 -1.2628 -942.9638 -282.8171 -223.0428 -4.4594 -6.0468 -8.9743 -12.5025 -16.0649 -8.0670 -164.6819 -167.1178 -80.4782 -7.1085 0.3503 -0.2744 0 -365.9129879 6.842E-9 2.806E-4 -5.2036398,4.2057874,0.9978524,-1.026276,-0.7683083,-1.4317722 C01 [X(C6H13N1O1)] -0.2955515 0.0381839 0.4375689 @ 0.000143332 -0.000293448 -0.000198148 0.000197135 0.000087638 -0.000053822 0.000731020 -0.000060687 0.000444368 0.000363047 -0.000159181 -0.000698590 -0.000375341 0.000356941 -0.000214338 -0.000748373 0.000455909 0.000894260 0.000138257 -0.000240649 -0.000180190 -0.000435117 0.000176601 0.000180205 -0.000110582 -0.000055097 -0.000117290 0.000041912 0.000208891 -0.000183638 -0.000064850 -0.000162343 -0.000283609 -0.000107748 -0.000062765 -0.000002014 -0.000054291 0.000266025 0.000324944 -0.000255971 -0.000368447 -0.000238561 0.000063895 0.000267489 -0.000126447 0.000224883 -0.000476764 0.000207467 -0.000003276 -0.000034580 -0.000024655 0.000027497 -0.000062799 0.000077721 0.000107080 0.000032889 0.000053046 0.000045818 0.000063021 0.000044606 0.000071674 0.000061356 0.000094683 102.0703 AuxInfo=1/0/N:6,7,4,5,8,3,2,1/E:(1,2)(3,4)/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000066307 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 102.0703 0 1 AuxInfo=1/0/N:6,7,4,5,8,3,2,1/E:(1,2)(3,4)/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11958.inp" -scrdir="/scratch/" chk=000066307-Freq.chk nprocshared=8 mem=31GB #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 000066307 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 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 (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| 0.000850 0.000271 0.108645 0.037732 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.072789e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 412.0970356994 106 244 106 32 32 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 21 21 21 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 0 102.0703 AuxInfo=1/0/N:6,7,4,5,8,3,2,1/E:(1,2)(3,4)/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.947361 0.000000 2.504714 1.486519 0.000000 3.098496 2.469393 1.558522 0.000000 3.883590 2.482827 1.553724 2.421859 0.000000 4.538064 2.944384 2.432273 1.547507 2.491766 0.000000 4.950753 3.146071 2.494579 2.462879 1.564963 1.562250 0.000000 1.476277 2.515989 1.551363 2.585972 2.574538 3.836517 3.843629 0.000000 3.294293 3.424477 2.194014 1.110110 2.774939 2.203369 2.877477 2.716653 0.000000 2.977800 2.673119 2.234490 1.106573 3.418249 2.215798 3.435814 3.008795 1.797022 0.000000 4.350896 2.614536 2.212670 3.383660 1.106308 3.339154 2.237057 3.050526 3.848207 4.273375 0.000000 4.057401 3.406105 2.185491 2.886344 1.107638 3.164260 2.211118 2.626165 2.807326 3.936175 1.777301 0.000000 5.320014 4.018286 3.418142 2.222748 3.394000 1.104925 2.239176 4.687912 2.492566 2.713576 4.297422 3.857691 0.000000 4.809821 2.720371 2.800482 2.162497 3.053275 1.102447 2.190059 4.291929 3.081374 2.428168 3.648099 3.942527 1.791887 0.000000 5.689345 3.399551 3.189434 3.334243 2.221378 2.207900 1.103552 4.612380 3.915912 4.171749 2.403350 3.011068 2.844769 2.351913 0.000000 5.635956 4.187619 3.312552 3.090659 2.209728 2.221487 1.105652 4.449956 3.138290 4.115599 2.901102 2.348680 2.429829 3.043790 1.775680 0.000000 2.137617 3.478542 2.207049 2.832355 2.813369 4.084863 4.007259 1.112061 2.508654 3.395198 3.458042 2.428305 4.757519 4.771839 4.924728 4.348463 0.000000 2.049167 2.778045 2.196490 3.541747 2.861809 4.605577 4.335593 1.104291 3.751032 3.991457 2.938833 2.897400 5.542709 4.965661 4.944114 4.966833 1.803454 0.000000 2.527142 1.029387 2.089265 2.823374 3.390073 3.579103 4.060594 2.654229 3.743702 2.636217 3.574275 4.199114 4.567363 3.280762 4.369652 5.076024 3.695294 2.953327 0.000000 3.480764 1.027992 2.107741 3.366409 2.635212 3.673644 3.486616 2.897639 4.244210 3.688075 2.320018 3.551685 4.776520 3.427975 3.529708 4.515590 3.880591 2.761448 1.690329 0.000000 0.991189 3.311383 2.733476 2.784214 4.155074 4.307279 4.977307 2.020441 2.845884 2.454624 4.817444 4.306334 4.929290 4.632783 5.800311 5.593699 2.375992 2.876360 2.872355 4.048982 0.000000 C6H13NO 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 0 102.0703 AuxInfo=1/0/N:6,7,4,5,8,3,2,1/E:(1,2)(3,4)/rA:21ONCCCCCCHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5s6;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 3.5712885 1.4119499 1.3386978 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= 2775 NPrTT= 13737 LenC2= 2732 LenP2D= 10125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.64D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -365.693795139154 -365.735695119123 -0.041899979969 -365.907597824228 -0.171902705105 -365.909957603876 -0.002359779648 -365.912755307530 -0.002797703654 -365.912834243823 -0.000078936293 -365.912840702891 -0.000006459068 -365.912936079589 -0.000095376699 -365.912936198573 -0.000000118983 -365.912936216877 -0.000000018305 -365.912936237833 -0.000000020956 -365.912936238190 -0.000000000357 -365.912936238227 -0.000000000038 -365.912936238231 -0.000000000004 -365.912936238 14 3.640285669894e+02 -1.677235887709e+03 5.351973487823e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17104206. IVT= 53964 IEndB= 53964 NGot= 4160749568 MDV= 4144612649 LenX= 4144612649 LenY= 4144600972 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= 5671 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 4160749248 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17105544. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 3.59D-15 1.52D-09 XBig12= 6.27D+01 1.92D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 3.59D-15 1.52D-09 XBig12= 4.55D+00 4.21D-01. 63 vectors produced by pass 2 Test12= 3.59D-15 1.52D-09 XBig12= 5.34D-03 6.46D-03. 63 vectors produced by pass 3 Test12= 3.59D-15 1.52D-09 XBig12= 5.66D-07 9.85D-05. 26 vectors produced by pass 4 Test12= 3.59D-15 1.52D-09 XBig12= 2.09D-11 7.41D-07. 3 vectors produced by pass 5 Test12= 3.59D-15 1.52D-09 XBig12= 1.39D-15 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 281 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.385 0.792 72.172 0.578 -0.194 66.886 112.483 3.678 114.579 2.253 -1.039 111.597 (Enter /mnt/data/applications/G09/g09/l716.exe) PT348S 2017-05-31T00:01:52.000+02:00 -18.75900 -13.96394 -9.93623 -9.93061 -9.89155 -9.88851 -9.88524 -9.87998 -0.92407 -0.80646 -0.72544 -0.64907 -0.63649 -0.58375 -0.50442 -0.49191 -0.45279 -0.43010 -0.42125 -0.40836 -0.37946 -0.36603 -0.35211 -0.32624 -0.29907 -0.29278 -0.28885 -0.28040 -0.26868 -0.26538 -0.22334 -0.17264 0.03398 0.07070 0.09090 0.09926 0.10738 0.11905 0.13186 0.14207 0.14995 0.15123 0.15885 0.16029 0.17074 0.18231 0.20647 0.21114 0.22845 0.23476 0.25001 0.26771 0.27936 0.29185 0.30552 0.31373 0.33326 0.34425 0.35812 0.37219 0.37686 0.38658 0.42019 0.43137 0.45724 0.46789 0.48593 0.50037 0.53395 0.54452 0.57636 0.62409 0.67099 0.69082 0.76410 0.79070 0.82558 0.86439 0.90487 0.94256 0.95662 0.98232 0.99524 1.01338 1.02037 1.02574 1.07587 1.10555 1.11960 1.15201 1.16211 1.17425 1.24310 1.27072 1.32523 1.45557 1.49994 1.68810 22.45982 22.58180 22.62125 22.63729 22.66928 22.69883 31.51155 41.49205 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 O N C C C C C C H H H H H H H H H H H H H -0.439981 -0.585276 0.313223 -0.485604 -0.515190 -0.420915 -0.396754 -0.431400 0.184290 0.219911 0.213256 0.206720 0.203995 0.235751 0.217880 0.204292 0.186505 0.221399 0.272334 0.253284 0.342279 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N C C C C C C -0.097701 -0.059659 0.313223 -0.081402 -0.095214 0.018831 0.025417 -0.023497 0.00000 -2.90659198e-01 -5.77784771e-02 -4.38742236e-01 7.83849656e+01 7.91773955e-01 7.21723007e+01 5.78244262e-01 -1.93726512e-01 6.68856024e+01 -24.1910 -5.8133 0.0004 0.0005 0.0008 15.3912 47.3822 117.7449 182.6147 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.2473 117.7124 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