Gaussian 09 GINC-KIMIK2076 CBGUSER 000207376 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 199.57279999999992 0 1 AuxInfo=1/0/N:14,13,12,9,10,11,5,8,7,6,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.2/rA:23ClONN2CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s3s4s5;s2;s1s7;s7;s3;s4s10;s8;s9;s12s13;s5;s5;s3;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3238.inp" -scrdir="/scratch/" chk=000207376.chk nprocshared=4 mem=3GB #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 000207376 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 5 5 5 7 7 8 9 9 10 10 11 12 12 13 13 14 8 5 7 6 10 17 6 11 6 15 16 8 9 12 13 18 11 19 20 14 21 14 22 23 1.7144 1.4502 1.3807 1.4057 1.399 1.0051 1.3582 1.3929 1.4888 1.1084 1.1123 1.4115 1.3985 1.3929 1.3989 1.0899 1.4002 1.0727 1.0765 1.4005 1.0909 1.398 1.091 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 10 6 2 2 2 6 6 15 3 3 4 2 2 8 1 1 7 7 7 13 3 3 11 4 4 10 8 8 14 9 9 14 12 12 13 2 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 10 17 17 11 6 15 16 15 16 16 4 5 5 8 9 9 7 12 12 13 18 18 11 19 19 10 20 20 14 21 21 14 22 22 13 23 23 118.5518 106.8615 126.2539 126.7789 106.1065 110.9371 110.8037 100.5673 112.0111 112.2919 109.6887 110.5999 123.5701 125.8195 113.2063 126.1588 120.6344 119.5043 120.4007 120.095 118.6748 121.2685 120.0531 106.2584 123.4205 130.321 110.1696 121.2943 128.5361 119.4146 120.0139 120.5715 120.9241 119.2148 119.861 120.2545 119.6467 120.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 10 10 17 17 6 6 17 17 11 11 6 6 2 2 15 15 16 16 2 2 9 9 2 2 8 8 1 1 7 7 7 7 18 18 3 3 19 19 8 8 21 21 9 9 22 22 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 5 5 5 7 7 6 6 6 6 10 10 10 10 6 6 11 11 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 14 14 14 14 6 15 16 8 9 4 5 4 5 11 19 11 19 3 5 10 20 3 4 3 4 3 4 1 12 1 12 13 18 13 18 14 21 14 21 14 22 14 22 4 20 4 20 13 23 13 23 12 23 12 23 74.77 -50.304 -166.2487 177.4185 -2.8359 0.3862 179.2691 176.8404 -4.2768 -0.6065 179.4407 -177.0364 3.0108 0.0019 -178.8501 -0.3966 179.6012 38.9533 -142.3364 163.3445 -17.9452 -72.705 106.0054 0.3923 -179.6662 -179.369 0.5725 179.7337 -0.962 -0.538 178.7663 179.7191 -0.306 -0.2219 179.753 0.1659 -179.9332 -179.1472 0.7537 0.6316 -179.366 -179.4201 0.5823 -0.1481 179.9068 179.8772 -0.0679 0.1776 -179.8776 -179.7228 0.2221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 5671 NPrTT= 28761 LenC2= 5220 LenP2D= 17664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.90D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.01261 0.01433 0.01641 0.01887 0.01999 0.02005 0.02021 0.02067 0.02096 0.02106 0.02109 0.02119 0.02124 0.02141 0.03133 0.05004 0.05693 0.06442 0.07212 0.11175 0.13791 0.14504 0.15077 0.15928 0.16002 0.16009 0.16016 0.16082 0.16668 0.21509 0.22076 0.22793 0.23283 0.24185 0.24711 0.25108 0.26395 0.26988 0.30750 0.32680 0.32856 0.34395 0.34693 0.34761 0.35025 0.35399 0.36290 0.36629 0.37425 0.40903 0.41128 0.42431 0.42757 0.45139 0.45491 0.45666 0.46127 0.46508 0.47226 0.50037 0.50539 0.53625 RFO step: Lambda=-2.66095682D-07. 1 2 3 0.00232835 0.00000172 0.00000000 0.00000090 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.43861 2.80535 2.65148 2.63164 2.64074 1.92767 2.55495 2.65229 2.82993 2.08682 2.08454 2.68233 2.68017 2.65463 2.67069 2.06726 2.64298 2.05287 2.05415 2.67436 2.06778 2.66765 2.06938 2.06816 2.06351 1.88248 2.18963 2.20892 1.84377 1.96897 1.94642 1.78667 1.89880 1.95701 1.90387 1.93265 2.15412 2.19628 2.03065 2.18107 2.07140 2.08283 2.08064 2.11971 2.09340 2.10160 2.08782 1.83932 2.14038 2.30346 1.92650 2.11634 2.24032 2.08677 2.08525 2.11116 2.10805 2.07732 2.09780 2.08699 2.08951 2.10668 1.30383 -0.83926 -2.87267 3.09323 -0.03639 0.00350 3.12826 3.07819 -0.08025 -0.00923 3.12463 -3.08296 0.05089 0.00377 -3.12049 -0.00980 3.13898 0.93004 -2.23099 3.09950 -0.06152 -1.07631 2.04585 0.01897 -3.12004 -3.13380 0.01037 3.11920 -0.05156 -0.01017 3.10226 3.14105 -0.00321 -0.00311 3.13581 0.00293 3.13900 -3.10973 0.02633 0.01184 -3.13759 -3.12099 0.01276 -0.00436 3.14089 3.13994 0.00200 0.00445 -3.14083 -3.13155 0.00635 0.00008 -0.00007 -0.00004 0.00003 0.00002 -0.00004 -0.00001 0.00003 -0.00006 -0.00002 0.00004 -0.00004 -0.00005 -0.00003 -0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00020 0.00000 0.00000 0.00000 -0.00001 -0.00009 0.00004 0.00004 -0.00002 0.00005 -0.00001 0.00001 0.00001 -0.00002 0.00008 -0.00009 0.00001 0.00001 -0.00005 0.00004 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00005 0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00008 -0.00001 -0.00004 -0.00005 -0.00007 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00006 -0.00022 0.00001 0.00001 -0.00001 0.00003 -0.00003 -0.00007 -0.00002 0.00002 0.00007 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00004 -0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00008 0.00006 0.00002 -0.00001 -0.00018 -0.00001 0.00007 0.00002 0.00013 -0.00002 0.00004 -0.00001 -0.00004 0.00011 -0.00003 -0.00008 -0.00003 -0.00006 0.00009 0.00001 0.00002 -0.00003 0.00007 -0.00001 -0.00006 -0.00003 -0.00002 0.00004 -0.00006 0.00004 0.00002 0.00004 0.00002 -0.00006 0.00000 0.00009 -0.00009 -0.00179 -0.00167 -0.00168 -0.00029 -0.00052 -0.00017 -0.00017 -0.00014 -0.00015 0.00016 0.00011 0.00013 0.00008 0.00010 0.00011 0.00001 -0.00011 -0.00141 -0.00142 -0.00154 -0.00155 -0.00147 -0.00148 -0.00011 -0.00007 0.00011 0.00015 0.00014 0.00003 -0.00011 -0.00021 -0.00006 0.00000 -0.00010 -0.00003 0.00001 -0.00006 0.00012 0.00004 -0.00010 0.00002 -0.00005 0.00007 0.00000 0.00009 -0.00006 0.00002 0.00004 -0.00005 0.00012 0.00003 0.00046 -0.00016 0.00032 -0.00001 0.00003 -0.00004 -0.00008 0.00014 0.00001 0.00000 0.00003 -0.00022 -0.00007 -0.00006 -0.00003 0.00002 -0.00006 0.00001 -0.00002 -0.00006 0.00001 0.00006 -0.00002 -0.00001 -0.00053 0.00014 -0.00012 -0.00003 -0.00005 -0.00001 0.00004 0.00011 -0.00027 0.00008 0.00007 -0.00004 0.00004 0.00000 0.00010 -0.00015 0.00005 0.00000 -0.00012 0.00012 -0.00010 -0.00002 0.00012 -0.00016 -0.00003 0.00018 0.00011 -0.00006 -0.00005 -0.00013 0.00005 0.00008 0.00002 -0.00007 0.00006 0.00003 -0.00014 0.00010 0.00029 0.00062 0.00045 -0.00096 -0.00095 -0.00009 0.00006 -0.00007 0.00008 0.00018 -0.00013 0.00017 -0.00014 -0.00004 -0.00020 0.00016 0.00012 0.00207 0.00224 0.00191 0.00208 0.00187 0.00205 0.00000 -0.00004 -0.00001 -0.00004 -0.00003 0.00009 -0.00003 0.00009 0.00006 -0.00003 0.00009 0.00000 0.00005 0.00012 -0.00007 0.00000 -0.00021 -0.00016 0.00014 0.00019 -0.00007 -0.00013 0.00002 -0.00004 -0.00001 0.00006 -0.00007 0.00000 0.00048 -0.00010 0.00009 0.00000 0.00004 -0.00004 -0.00005 0.00011 -0.00006 -0.00002 0.00005 -0.00015 -0.00005 -0.00007 -0.00003 0.00002 -0.00006 -0.00001 -0.00002 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00052 0.00007 -0.00006 -0.00001 -0.00006 -0.00019 0.00002 0.00019 -0.00025 0.00022 0.00005 0.00000 0.00004 -0.00003 0.00021 -0.00018 -0.00003 -0.00003 -0.00018 0.00021 -0.00009 0.00000 0.00009 -0.00009 -0.00004 0.00012 0.00008 -0.00007 -0.00001 -0.00019 0.00010 0.00009 0.00006 -0.00005 -0.00001 0.00003 -0.00005 0.00002 -0.00150 -0.00105 -0.00122 -0.00124 -0.00147 -0.00025 -0.00011 -0.00021 -0.00007 0.00034 -0.00002 0.00030 -0.00006 0.00005 -0.00010 0.00017 0.00001 0.00066 0.00082 0.00037 0.00054 0.00041 0.00057 -0.00011 -0.00011 0.00010 0.00011 0.00010 0.00012 -0.00014 -0.00012 0.00000 -0.00003 0.00000 -0.00003 0.00007 0.00006 0.00005 0.00004 -0.00032 -0.00014 0.00009 0.00026 -0.00007 -0.00005 -0.00004 -0.00002 0.00004 0.00002 0.00005 0.00003 3.43909 2.80525 2.65158 2.63164 2.64078 1.92762 2.55490 2.65241 2.82987 2.08680 2.08460 2.68218 2.68012 2.65456 2.67065 2.06728 2.64293 2.05287 2.05413 2.67434 2.06777 2.66767 2.06937 2.06815 2.06299 1.88254 2.18957 2.20891 1.84371 1.96878 1.94645 1.78686 1.89855 1.95723 1.90392 1.93265 2.15415 2.19625 2.03086 2.18089 2.07137 2.08280 2.08046 2.11992 2.09331 2.10161 2.08791 1.83923 2.14034 2.30358 1.92658 2.11627 2.24032 2.08658 2.08534 2.11126 2.10811 2.07727 2.09779 2.08702 2.08947 2.10669 1.30233 -0.84031 -2.87389 3.09199 -0.03787 0.00325 3.12815 3.07798 -0.08031 -0.00889 3.12461 -3.08266 0.05084 0.00382 -3.12058 -0.00964 3.13899 0.93069 -2.23016 3.09987 -0.06098 -1.07590 2.04643 0.01886 -3.12015 -3.13370 0.01048 3.11930 -0.05144 -0.01031 3.10214 3.14105 -0.00323 -0.00312 3.13578 0.00300 3.13905 -3.10968 0.02637 0.01152 -3.13773 -3.12090 0.01303 -0.00443 3.14084 3.13990 0.00198 0.00448 -3.14082 -3.13150 0.00638 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000034 0.008308 0.002329 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.490600e-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 R22 R23 R24 1 2 2 3 3 3 4 4 5 5 5 7 7 8 9 9 10 10 11 12 12 13 13 14 8 5 7 6 10 17 6 11 6 15 16 8 9 12 13 18 11 19 20 14 21 14 22 23 1.8196 1.4845 1.4031 1.3926 1.3974 1.0201 1.352 1.4035 1.4975 1.1043 1.1031 1.4194 1.4183 1.4048 1.4133 1.0939 1.3986 1.0863 1.087 1.4152 1.0942 1.4117 1.0951 1.0944 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 6 10 6 2 2 2 6 6 15 3 3 4 2 2 8 1 1 7 7 7 13 3 3 11 4 4 10 8 8 14 9 9 14 12 12 13 2 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 10 17 17 11 6 15 16 15 16 16 4 5 5 8 9 9 7 12 12 13 18 18 11 19 19 10 20 20 14 21 21 14 22 22 13 23 23 118.2304 107.8579 125.4564 126.5618 105.64 112.8135 111.5219 102.3688 108.7933 112.1284 109.0836 110.7326 123.4218 125.8378 116.3477 124.9663 118.6825 119.3374 119.2119 121.4506 119.9428 120.4131 119.6232 105.3851 122.6346 131.9783 110.3802 121.2572 128.3611 119.563 119.476 120.9608 120.7824 119.0218 120.1951 119.5756 119.7204 120.7037 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 7 5 5 10 10 17 17 6 6 17 17 11 11 6 6 2 2 15 15 16 16 2 2 9 9 2 2 8 8 1 1 7 7 7 7 18 18 3 3 19 19 8 8 21 21 9 9 22 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 5 5 5 7 7 6 6 6 6 10 10 10 10 6 6 11 11 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 14 14 14 6 15 16 8 9 4 5 4 5 11 19 11 19 3 5 10 20 3 4 3 4 3 4 1 12 1 12 13 18 13 18 14 21 14 21 14 22 14 22 4 20 4 20 13 23 13 23 12 23 12 74.7041 -48.0863 -164.5917 177.2293 -2.0851 0.2008 179.2359 176.3671 -4.5978 -0.5286 179.0282 -176.6407 2.916 0.2159 -178.7907 -0.5617 179.8503 53.2871 -127.8261 177.5884 -3.5248 -61.668 117.2188 1.0871 -178.7653 -179.5534 0.5942 178.7167 -2.9541 -0.5829 177.7463 179.969 -0.1837 -0.1784 179.6689 0.1679 179.8512 -178.1745 1.5087 0.6784 -179.7708 -178.8195 0.7313 -0.2497 179.9595 179.9053 0.1145 0.2549 -179.9564 -179.4246 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 199.57279999999992 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4.334077 4.579025 2.451490 2.805063 1.413266 5.881099 5.539856 2.442890 0.000000 4.110262 4.243489 6.107947 5.910309 5.173422 5.551060 2.843687 2.436787 2.456042 6.772120 6.648971 1.415212 1.411658 0.000000 4.979840 2.150840 3.426096 2.646191 1.104299 2.127813 2.721473 4.063819 2.759005 4.369466 3.986409 5.074163 4.100388 5.090159 0.000000 4.684628 2.030315 2.907014 3.253486 1.103093 2.168852 3.308069 4.412855 3.961117 4.132671 4.255876 5.703201 5.360917 6.100815 1.798007 0.000000 4.812427 2.976867 1.020077 3.233043 2.841424 2.151278 3.825811 4.637458 4.466293 2.166014 3.215843 5.792275 5.655382 6.234391 3.879615 2.989958 0.000000 4.988513 2.784368 3.776440 2.704257 2.607369 2.705484 2.186119 3.439282 1.093946 4.336708 3.782890 3.927020 2.173116 3.441512 2.241799 3.691358 4.351824 0.000000 7.082712 5.163223 2.184082 3.367583 4.671798 3.290647 5.637942 6.546081 5.716257 1.086332 2.273466 7.401928 6.678057 7.464274 5.417390 5.023915 2.593039 5.313244 0.000000 8.084122 5.576575 3.288089 2.175949 4.639035 3.227488 5.786914 7.008317 5.240525 2.241589 1.087008 7.669859 6.093793 7.267993 4.819273 5.251493 4.256516 4.412855 2.800190 0.000000 2.901722 4.562083 6.766451 7.205061 5.892465 6.479687 3.447234 2.164122 3.927591 7.657906 7.888066 1.094224 3.441916 2.189399 6.080239 6.571071 6.554422 5.021129 8.217264 8.672231 0.000000 5.719704 4.662254 5.870945 4.912763 4.980048 5.058851 3.437507 3.900084 2.167518 6.225799 5.675316 3.438178 1.095069 2.178744 4.598094 6.045611 6.342917 2.485397 7.027996 6.048297 4.353751 0.000000 4.965473 5.337460 7.105135 6.829698 6.246657 6.570022 3.938103 3.427280 3.449788 7.675216 7.507909 2.176310 2.183632 1.094425 6.111806 7.186661 7.246831 4.346685 8.323032 8.039288 2.520747 2.521243 0.000000 1.0261490 0.3746874 0.3108461 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= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 28761 LenC2= 5197 LenP2D= 17496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.47D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1030.18485067029 -1030.19093999770 -0.006089327409 -1030.32839864687 -0.137458649172 -1030.36008399436 -0.031685347489 -1030.39176252765 -0.031678533292 -1030.39341466699 -0.001652139333 -1030.39354897279 -0.000134305804 -1030.39356575372 -0.000016780924 -1030.39356966549 -0.000003911775 -1030.39359468026 -0.000025014768 -1030.39359521710 -0.000000536844 -1030.39359513766 0.000000079444 -1030.39359531933 -0.000000181667 -1030.39359532432 -0.000000004994 -1030.39359532459 -0.000000000273 -1030.39359532467 -0.000000000076 -1030.39359532468 -0.000000000012 -1030.39359532 17 1.026923612880e+03 -4.292653972537e+03 1.300165414629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.10635859e-01 -6.09731033e-01 4.40446709e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.001140130 -0.032239238 -0.035934283 0.000952992 -0.006137354 -0.008422878 0.005610490 0.023719113 0.006480628 -0.008501846 -0.000131826 -0.008897428 0.005278954 0.001568332 -0.014076828 0.010701332 0.002368510 0.011939736 -0.002678063 -0.007293364 -0.003836180 -0.004438146 0.022098075 0.027805231 0.005386102 0.006634211 0.000963283 -0.000941059 0.006748793 -0.001908991 -0.002805922 -0.010010804 -0.004770289 -0.006473749 -0.004627982 0.000423964 -0.001930598 0.007442337 0.009303839 -0.007846134 0.000727676 0.007293283 0.005715626 -0.000757518 0.001689808 0.001767291 0.006066575 0.004631884 -0.005431041 -0.010782716 -0.005989704 0.002254755 0.001172317 0.000170806 0.002893100 -0.009263362 0.003597675 0.004342530 0.002963317 0.005505413 -0.001541315 -0.001883179 -0.000889416 -0.000017324 0.001857371 0.002191684 -0.003438104 -0.000239287 0.002728765 0.035934283 0.009433757 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1030.40260187393 -1030.40262877669 -0.000026902767 -1030.40262787110 0.000000905595 -1030.40262909775 -0.000001226647 -1030.40262910352 -0.000000005771 -1030.40262911276 -0.000000009240 -1030.40262911297 -0.000000000213 -1030.40262911299 -0.000000000015 -1030.40262911303 -0.000000000042 -1030.40262911 9 1.026396825848e+03 -4.259898914138e+03 1.284201370268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.698672 -18.805197 -14.068038 -13.998899 -9.979001 -9.976644 -9.971080 -9.963536 -9.947322 -9.926380 -9.919395 -9.914384 -9.913559 -9.911773 -9.177559 -7.003529 -6.989653 -6.988990 -0.981245 -0.946102 -0.811403 -0.804882 -0.757385 -0.724072 -0.684126 -0.669569 -0.638585 -0.571685 -0.559217 -0.551392 -0.543077 -0.507778 -0.476429 -0.444891 -0.439706 -0.417014 -0.414787 -0.401722 -0.397940 -0.388272 -0.383195 -0.373578 -0.359097 -0.338493 -0.326635 -0.294869 -0.294410 -0.285950 -0.262092 -0.260567 -0.228558 -0.225138 -0.216685 -0.201804 -0.046585 -0.040907 -0.035843 -0.014131 0.004150 0.041883 0.067623 0.085953 0.095776 0.114524 0.115683 0.127225 0.130994 0.142231 0.145779 0.149519 0.158706 0.160369 0.175712 0.183029 0.210082 0.210881 0.242005 0.246463 0.259090 0.263390 0.278236 0.282151 0.289820 0.310908 0.318364 0.333623 0.336845 0.341404 0.345387 0.347667 0.357769 0.366889 0.367019 0.370467 0.388171 0.389606 0.395475 0.403367 0.412107 0.419087 0.426173 0.433918 0.455215 0.470282 0.484791 0.491614 0.515109 0.533217 0.557617 0.572890 0.585221 0.600861 0.602418 0.618937 0.629267 0.676095 0.691153 0.692176 0.709418 0.739934 0.747525 0.786625 0.803717 0.818583 0.834482 0.853239 0.869841 0.904122 0.920569 0.930039 0.948270 0.988664 0.997727 1.034582 1.050561 1.095644 1.112227 1.128475 1.142061 1.194178 1.216829 1.262869 1.279318 1.314264 1.354597 1.463743 1.478240 1.798189 5.882385 5.916081 5.917042 8.825606 22.249547 22.408049 22.444224 22.518919 22.566513 22.589356 22.611671 22.637020 22.662130 22.767909 31.422047 31.531212 41.553203 217.727855 137.016920 29.116095 22.045033 22.047442 15.956416 15.957865 15.954983 15.955552 15.956610 15.955854 15.955145 15.956009 15.954640 15.956141 21.398286 20.478988 20.497601 20.498121 2.483225 1.848542 2.098473 1.950620 2.242648 1.690036 1.737346 2.007117 1.782975 1.665174 1.516258 1.568190 1.704734 1.466338 1.376562 1.384171 1.446780 1.305714 1.556437 1.411361 1.462440 1.422456 1.585646 1.413607 1.215352 1.565526 1.521696 2.004923 1.884686 1.631873 1.656416 2.402696 1.878838 1.522008 1.330506 1.799343 1.543769 1.883459 1.628499 2.579768 1.776742 1.389699 2.175615 1.319156 1.786577 1.463540 1.360575 1.211432 1.283869 1.231552 1.482270 1.458307 1.602679 1.754361 1.663161 1.147010 1.435465 1.054130 1.504195 1.293074 1.320522 1.464287 1.516173 1.498954 1.538704 2.019669 1.330065 1.440966 1.559828 1.530372 1.551336 1.726611 1.720293 1.776910 1.976815 1.548455 2.285555 1.704322 1.780145 1.957976 1.817249 2.135689 2.376761 2.920127 1.981695 2.032191 1.850088 2.868352 1.995136 2.710466 2.069577 2.493982 2.616186 2.961859 1.821567 2.308021 2.578511 2.132254 3.064068 2.893829 2.473365 2.774929 2.702240 2.717933 2.698409 2.726681 2.671664 2.726302 2.779926 2.959109 2.911806 2.793060 2.792127 2.877001 3.017407 2.760271 2.918645 3.062566 2.724079 2.656855 2.743644 2.905125 2.939167 3.306178 2.968514 2.783178 3.585530 3.051100 3.860364 5.379269 16.518790 16.575716 16.520846 34.863958 57.408762 57.398573 57.410856 57.405862 57.406221 57.384499 57.392951 57.393541 57.397318 57.382334 80.073392 80.070719 105.841135 561.935703 1.026396825848D+03 PT1652.600S 2017-11-13T19:57:57.000+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 Cl O N N C C C C C C C C C C H H H H H H H H H 0.016984 -0.258150 -0.373385 -0.102466 -0.423548 0.203611 0.506847 -0.381599 -0.331659 -0.210074 -0.318648 -0.206632 -0.236609 -0.243355 0.248674 0.246946 0.327782 0.281999 0.269132 0.261302 0.253899 0.233605 0.235343 0.00000 -9.97664 -9.97108 -9.96354 -9.94732 -9.92638 -9.91940 -9.91438 -9.91356 -9.91177 -9.17756 -7.00353 -6.98965 -6.98899 -0.98124 -0.94610 -0.81140 -0.80488 -0.75739 -0.72407 -0.68413 -0.66957 -0.63859 -0.57168 -0.55922 -0.55139 -0.54308 -0.50778 -0.47643 -0.44489 -0.43971 -0.41701 -0.41479 -0.40172 -0.39794 -0.38827 -0.38320 -0.37358 -0.35910 -0.33849 -0.32664 -0.29487 -0.29441 -0.28595 -0.26209 -0.26057 -0.22856 -0.22514 -0.21668 -0.20180 -0.04659 -0.04091 -0.03584 -0.01413 0.00415 0.04188 0.06762 0.08595 0.09578 0.11452 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0.75226 0.19582 -0.56386 0.38550 -0.17373 -0.14511 -0.43469 0.53238 0.44865 0.57496 0.19494 -0.33944 -1.00592 0.78031 -1.25019 1.34537 1.39023 -0.20636 0.63916 0.07945 -0.92881 0.03408 0.01186 -0.30950 -0.45139 0.26416 -0.63387 0.33019 -0.31447 -0.22538 0.68200 1.09421 0.29528 -0.00620 -0.60767 3.05484 0.31942 0.13835 -0.15708 -1.69581 -0.35688 -0.18653 0.30127 0.46218 0.69368 0.16172 -0.22025 -0.06178 -0.18330 0.05884 0.03084 -0.73755 -0.49384 -0.45345 0.57293 0.92004 -0.70287 -0.53064 -0.49634 -0.47478 -0.22801 -0.46312 2.96551 -0.37235 1.86020 -0.25011 0.33980 -2.04938 0.59349 -2.21110 0.86450 -0.33304 0.00196 0.06191 0.01340 -0.14061 -0.06635 0.00230 -0.00975 -0.11215 -0.08212 -0.04250 0.00724 0.03664 -0.04046 -0.04769 -0.00246 0.01113 -0.02485 -0.03102 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74383 1.22402 0.97461 1.01026 1.08902 0.92452 1.80340 1.79249 1.79159 0.22733 0.22838 0.22840 0.93100 0.79000 0.77893 0.96820 0.77706 0.76083 1.13236 0.85931 0.94710 0.90328 1.03766 1.19093 1.19352 0.24408 0.37624 0.37499 1.15920 0.83111 0.83956 0.70644 1.05812 1.01003 1.04283 0.29954 0.17590 0.24521 1.15985 0.83028 0.89140 0.76880 0.90169 1.11155 0.88462 0.17771 0.31246 0.07305 1.17436 0.81413 0.74257 0.67082 0.78530 0.87598 0.94966 0.09117 0.15748 0.17096 1.17435 0.81420 0.77100 0.27536 0.87280 0.79926 0.89436 0.08653 0.07302 0.02118 1.17442 0.81399 0.77490 0.25769 0.80933 0.89705 0.83445 -0.06222 -0.03758 0.04785 1.17444 0.81394 0.73915 0.71927 0.92570 0.81176 0.81387 0.11527 0.09935 0.09912 1.17433 0.81414 0.75092 0.52093 0.91896 0.86239 0.85294 0.14352 0.19397 0.09859 1.17438 0.81429 0.76134 0.43089 0.84084 0.94786 0.80512 0.17867 0.14812 0.10012 1.17439 0.81426 0.76376 0.47733 0.83793 0.87230 0.88830 0.18065 0.11361 0.18831 1.17439 0.81410 0.75545 0.51334 0.88870 0.87222 0.85197 0.11690 0.16018 0.06327 1.17441 0.81414 0.75516 0.53370 0.87374 0.86131 0.86887 0.02809 0.15337 0.17412 1.17439 0.81420 0.75336 0.52721 0.89979 0.84739 0.86468 0.13639 0.08143 0.14522 0.50846 0.24076 0.51132 0.23955 0.48769 0.18297 0.51034 0.20587 0.51014 0.22608 0.51323 0.22981 0.51156 0.23412 0.51504 0.25295 0.51487 0.25163 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 Cl O N N C C C C C C C C C C H H H H H H H H H -0.043890 -0.259466 -0.367941 -0.111414 -0.432433 0.217942 0.490104 -0.311875 -0.330685 -0.201622 -0.310826 -0.210528 -0.236924 -0.244060 0.250779 0.249138 0.329341 0.283789 0.263781 0.256958 0.254322 0.232008 0.233504 0.00000 6.47088369e-01 -4.36938015e-01 3.80953389e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6447 -1.1106 0.9683 2.2082 -79.1338 -89.0942 -86.8163 -9.1927 -6.2533 -2.2533 5.8810 -4.0794 -1.8015 -9.1927 -6.2533 -2.2533 68.1032 27.2846 43.4868 31.2432 -19.5908 44.0386 42.0079 26.2787 12.8981 -1.1163 -2956.9111 -792.2986 -861.2430 -294.6841 -186.2837 -328.7459 -215.1843 -192.4198 -200.5617 -638.1084 -602.9898 -260.3821 -69.4714 -68.8489 -104.0697 0 -1030.4026291 6.593E-9 3.911E-5 4.3723604,-3.0329691,-1.3393913,-6.8345211,-4.6491648,-1.6752867 C01 [X(C10H9Cl1N2O1)] 0.6470884 -0.436938 0.3809534 @ -0.000003031 -0.000056349 -0.000068528 0.000065203 0.000005563 0.000028935 -0.000023444 -0.000053857 -0.000019730 -0.000034702 0.000040499 -0.000012723 -0.000047609 0.000015027 0.000022256 -0.000069427 0.000041446 -0.000004963 -0.000034081 -0.000003837 -0.000021919 0.000028942 0.000153505 0.000129150 0.000041250 -0.000022001 0.000000431 0.000062901 0.000032881 0.000017872 -0.000010017 -0.000059884 0.000040211 -0.000039565 -0.000079275 -0.000052175 -0.000004814 -0.000036220 -0.000030033 0.000026561 -0.000004050 -0.000018972 0.000017816 -0.000002820 0.000016732 0.000021650 0.000022383 -0.000028161 0.000005782 0.000039068 0.000025867 0.000010770 -0.000007736 0.000006442 -0.000009080 0.000011838 -0.000008546 -0.000015891 0.000001084 -0.000003019 0.000015155 0.000000692 -0.000009943 -0.000009482 -0.000021754 0.000001063 0.000005110 -0.000016201 -0.000010246 199.57279999999992 AuxInfo=1/0/N:14,13,12,9,10,11,5,8,7,6,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.2/rA:23ClONN2CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s3s4s5;s2;s1s7;s7;s3;s4s10;s8;s9;s12s13;s5;s5;s3;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000207376 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H9ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.57279999999992 0 1 AuxInfo=1/0/N:14,13,12,9,10,11,5,8,7,6,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.2/rA:23ClONN2CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s3s4s5;s2;s1s7;s7;s3;s4s10;s8;s9;s12s13;s5;s5;s3;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3847.inp" -scrdir="/scratch/" chk=000207376-Freq.chk nprocshared=4 mem=3GB #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 000207376 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000156 0.000057 0.037991 0.010539 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.960266e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 918.8980949563 166 384 166 54 54 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 23 23 23 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 0 199.57279999999992 AuxInfo=1/0/N:14,13,12,9,10,11,5,8,7,6,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.2/rA:23ClONN2CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s3s4s5;s2;s1s7;s7;s3;s4s10;s8;s9;s12s13;s5;s5;s3;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.952185 0.000000 5.333793 3.064058 0.000000 6.383648 3.622171 2.258404 0.000000 4.425837 1.484526 2.545447 2.538004 0.000000 5.247013 2.484024 1.392606 1.352023 1.497532 0.000000 2.802992 1.403105 3.785227 3.973543 2.478521 3.159119 0.000000 1.819633 2.398187 4.824571 5.325880 3.759502 4.451286 1.419428 0.000000 4.118473 2.502232 4.111951 3.574749 2.922106 3.255681 1.418287 2.441057 0.000000 6.547389 4.332230 1.397418 2.300699 3.695567 2.255143 4.822001 5.872204 4.829340 0.000000 7.086073 4.563152 2.223943 1.403532 3.657726 2.195684 4.891439 6.115424 4.534913 1.398606 0.000000 2.789168 3.705562 5.892509 6.160264 4.939836 5.496071 2.463516 1.404769 2.833499 6.765260 6.896044 0.000000 4.624684 3.769538 5.323252 4.725237 4.334078 4.579025 2.451491 2.805063 1.413266 5.881099 5.539855 2.442890 0.000000 4.110262 4.243489 6.107947 5.910309 5.173422 5.551060 2.843687 2.436787 2.456042 6.772120 6.648970 1.415213 1.411658 0.000000 4.979841 2.150840 3.426096 2.646191 1.104300 2.127812 2.721474 4.063819 2.759006 4.369466 3.986408 5.074164 4.100389 5.090160 0.000000 4.684629 2.030316 2.907014 3.253487 1.103093 2.168852 3.308070 4.412855 3.961118 4.132671 4.255876 5.703202 5.360918 6.100816 1.798007 0.000000 4.812427 2.976867 1.020076 3.233043 2.841423 2.151278 3.825810 4.637457 4.466293 2.166013 3.215842 5.792274 5.655382 6.234391 3.879614 2.989958 0.000000 4.988513 2.784368 3.776440 2.704257 2.607370 2.705483 2.186119 3.439282 1.093946 4.336708 3.782889 3.927020 2.173116 3.441512 2.241799 3.691358 4.351823 0.000000 7.082713 5.163223 2.184083 3.367583 4.671799 3.290647 5.637943 6.546080 5.716258 1.086332 2.273466 7.401928 6.678057 7.464274 5.417390 5.023915 2.593039 5.313244 0.000000 8.084122 5.576575 3.288090 2.175949 4.639035 3.227487 5.786914 7.008317 5.240525 2.241590 1.087008 7.669859 6.093793 7.267992 4.819272 5.251493 4.256515 4.412855 2.800190 0.000000 2.901722 4.562083 6.766450 7.205061 5.892465 6.479686 3.447233 2.164122 3.927590 7.657905 7.888066 1.094224 3.441916 2.189399 6.080239 6.571072 6.554422 5.021129 8.217264 8.672231 0.000000 5.719703 4.662254 5.870945 4.912763 4.980048 5.058850 3.437507 3.900084 2.167517 6.225799 5.675315 3.438178 1.095069 2.178743 4.598094 6.045611 6.342916 2.485398 7.027996 6.048297 4.353750 0.000000 4.965473 5.337459 7.105135 6.829698 6.246658 6.570022 3.938103 3.427280 3.449788 7.675216 7.507909 2.176310 2.183632 1.094425 6.111806 7.186662 7.246830 4.346685 8.323032 8.039289 2.520746 2.521243 0.000000 C10H9ClN2O 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 0 199.57279999999992 AuxInfo=1/0/N:14,13,12,9,10,11,5,8,7,6,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.2/rA:23ClONN2CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2;s3s4s5;s2;s1s7;s7;s3;s4s10;s8;s9;s12s13;s5;s5;s3;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0261489 0.3746874 0.3108461 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= 5671 NPrTT= 28761 LenC2= 5197 LenP2D= 17496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.47D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 161 162 162 162 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1030.21153389520 -1030.21211832366 -0.000584428455 -1030.34100285969 -0.128884536030 -1030.37081827745 -0.029815417764 -1030.40112450249 -0.030306225033 -1030.40236697339 -0.001242470905 -1030.40249447620 -0.000127502805 -1030.40251024400 -0.000015767802 -1030.40251334398 -0.000003099984 -1030.40265294602 -0.000139602035 -1030.40265308982 -0.000000143800 -1030.40265308564 0.000000004177 -1030.40265321414 -0.000000128496 -1030.40265322404 -0.000000009905 -1030.40265322452 -0.000000000483 -1030.40265322459 -0.000000000066 -1030.40265322461 -0.000000000023 -1030.40265322 17 1.026396530878e+03 -4.259898375113e+03 1.284201096054e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 402653184 MDV= 306479066 LenX= 306479066 LenY= 306451069 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406224. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.40D-15 1.39D-09 XBig12= 2.92D+02 7.77D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.40D-15 1.39D-09 XBig12= 8.72D+01 1.60D+00. 69 vectors produced by pass 2 Test12= 8.40D-15 1.39D-09 XBig12= 7.56D-01 1.21D-01. 69 vectors produced by pass 3 Test12= 8.40D-15 1.39D-09 XBig12= 6.03D-04 2.29D-03. 57 vectors produced by pass 4 Test12= 8.40D-15 1.39D-09 XBig12= 1.31D-07 4.60D-05. 7 vectors produced by pass 5 Test12= 8.40D-15 1.39D-09 XBig12= 1.31D-11 3.39D-07. 3 vectors produced by pass 6 Test12= 8.40D-15 1.39D-09 XBig12= 1.56D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 343 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.083 -6.010 142.330 -5.178 2.169 87.156 242.835 -26.284 302.112 -21.043 11.145 159.329 (Enter /mnt/data/applications/G09/g09/l716.exe) PT977.100S 2017-11-13T20:03:02.000+01:00 -100.69867 -18.80522 -14.06804 -13.99889 -9.97903 -9.97664 -9.97107 -9.96355 -9.94733 -9.92638 -9.91940 -9.91440 -9.91357 -9.91178 -9.17756 -7.00353 -6.98965 -6.98899 -0.98125 -0.94609 -0.81140 -0.80489 -0.75739 -0.72407 -0.68413 -0.66957 -0.63859 -0.57168 -0.55922 -0.55139 -0.54308 -0.50778 -0.47643 -0.44490 -0.43971 -0.41701 -0.41479 -0.40172 -0.39794 -0.38827 -0.38320 -0.37357 -0.35911 -0.33850 -0.32664 -0.29488 -0.29442 -0.28595 -0.26209 -0.26057 -0.22855 -0.22514 -0.21669 -0.20181 -0.04658 -0.04091 -0.03585 -0.01414 0.00415 0.04188 0.06762 0.08594 0.09578 0.11451 0.11568 0.12722 0.13099 0.14223 0.14578 0.14953 0.15871 0.16039 0.17572 0.18302 0.21011 0.21080 0.24201 0.24642 0.25907 0.26335 0.27826 0.28211 0.28981 0.31089 0.31830 0.33357 0.33682 0.34142 0.34537 0.34767 0.35776 0.36684 0.36699 0.37049 0.38815 0.38960 0.39535 0.40328 0.41208 0.41908 0.42616 0.43392 0.45519 0.47027 0.48475 0.49162 0.51516 0.53320 0.55760 0.57290 0.58522 0.60087 0.60240 0.61894 0.62925 0.67613 0.69115 0.69216 0.70940 0.73994 0.74751 0.78664 0.80371 0.81859 0.83448 0.85322 0.86987 0.90412 0.92056 0.93007 0.94824 0.98863 0.99774 1.03460 1.05052 1.09558 1.11223 1.12847 1.14201 1.19417 1.21683 1.26288 1.27934 1.31424 1.35464 1.46375 1.47825 1.79815 5.88235 5.91610 5.91700 8.82560 22.24953 22.40805 22.44423 22.51890 22.56651 22.58936 22.61167 22.63701 22.66212 22.76790 31.42205 31.53122 41.55318 217.72786 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 Cl O N N C C C C C C C C C C H H H H H H H H H -0.043819 -0.259292 -0.367940 -0.111434 -0.432466 0.218081 0.489705 -0.312017 -0.330608 -0.201674 -0.310828 -0.210464 -0.236918 -0.244013 0.250791 0.249120 0.329357 0.283825 0.263752 0.256973 0.254335 0.232032 0.233501 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O N N C C C C C C C C C C -0.043819 -0.259292 -0.038583 -0.111434 0.067445 0.218081 0.489705 -0.312017 -0.046783 0.062078 -0.053855 0.043871 -0.004886 -0.010512 0.00000 -5.79464677e-01 -1.52022713e-01 -6.29089351e-01 1.49083184e+02 -6.00977405e+00 1.42330159e+02 -5.17776309e+00 2.16880944e+00 8.71559227e+01 -13.4369 -0.0025 -0.0024 -0.0022 5.8962 10.8812 23.2696 37.4868 47.5454 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5996 37.2929 47.5119 126.3970 153.6675 172.1416 214.8959 265.3648 338.8347 370.1322 390.0981 443.5518 510.9647 539.4826 569.5025 623.6509 653.3362 667.7460 682.3864 711.1214 743.9810 749.8881 755.3892 765.8201 850.7985 851.9796 903.1943 931.4675 935.6062 958.2981 974.2748 984.8300 1019.1200 1042.3517 1087.4637 1097.6053 1133.4238 1155.1043 1176.3775 1203.2768 1229.8867 1269.5502 1275.7811 1341.1174 1355.9910 1378.0628 1391.0128 1427.9809 1457.5216 1467.4856 1469.9888 1526.4808 1575.8906 1602.2669 3023.5201 3089.1956 3139.4573 3153.5949 3164.6938 3176.4418 3232.0363 3260.4698 3582.7468 5.3657 6.0512 5.3753 4.5387 8.5536 6.2847 6.3538 5.7302 3.1896 3.3906 10.3927 3.3485 6.8530 3.9156 5.5866 3.3038 5.6501 5.4634 1.1694 4.1131 2.2491 1.7429 1.2956 5.6207 1.3677 1.3735 6.8101 1.4188 4.6366 3.1649 1.3265 2.0974 7.6002 2.0940 1.6464 1.7957 1.5254 2.2326 1.0925 1.7285 1.9499 1.5929 1.4859 1.7673 2.0306 7.9798 3.3178 2.2762 4.0600 1.3164 1.8250 3.7657 6.1519 7.1882 1.0583 1.1063 1.0857 1.0901 1.0948 1.1006 1.0919 1.1089 1.0823 0.0016 0.0050 0.0071 0.0427 0.1190 0.1097 0.1729 0.2377 0.2158 0.2737 0.9318 0.3881 1.0542 0.6714 1.0675 0.7571 1.4209 1.4353 0.3208 1.2255 0.7335 0.5774 0.4356 1.9422 0.5833 0.5874 3.2731 0.7253 2.3913 1.7124 0.7419 1.1986 4.6508 1.3404 1.1472 1.2746 1.1546 1.7551 0.8908 1.4745 1.7378 1.5127 1.4249 1.8728 2.1998 8.9286 3.7824 2.7347 5.0817 1.6703 2.3235 5.1699 9.0014 10.8727 5.7001 6.2206 6.3048 6.3877 6.4600 6.5430 6.7199 6.9453 8.1849 9.6189 5.8846 4.3371 3.4339 0.8281 8.9409 1.5686 1.9226 6.8411 0.7152 2.5395 6.0128 6.5677 0.0917 11.1074 2.2592 10.3961 38.9625 112.8312 0.8460 36.0711 63.1320 84.4944 0.8678 5.1036 10.7310 6.7653 5.8796 89.8887 28.2950 1.0544 5.3774 65.8991 28.9910 9.7746 33.4435 5.8284 4.7062 2.7826 56.3053 115.9862 33.7475 19.1696 2.7605 14.8988 10.7816 14.4298 19.3831 14.7510 71.7877 57.4053 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