Gaussian 09 GINC-KIMIK2030 CBGUSER 000249007 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 182.41519999999997 0 1 AuxInfo=1/0/N:9,6,7,8,1,2,3,4,5/E:(3,4)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:10ClClClN2N2C3C3C3C3H/rB:;;;;s1;s2s4s6;s3s5s6;s4s5;s9;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-741.inp" -scrdir="/scratch/" chk=000249007.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000249007 1 2 3 4 5 6 7 8 9 10 35 35 35 14 14 12 12 12 12 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 3 3 3 2 2 0 0 0 0 1 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 1 2 3 4 4 5 5 6 6 9 6 7 8 7 9 8 9 7 8 10 1.688 1.7037 1.7037 1.3576 1.3655 1.3576 1.3655 1.4123 1.4123 1.1048 estimate D2E/DX2|estimate D2E/DX2|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 7 8 1 1 7 2 2 4 3 3 5 4 4 5 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 7 8 8 4 6 6 5 6 6 5 10 10 117.2697 117.2697 121.7046 121.703 116.5924 118.0432 119.9022 122.0546 118.0446 119.9008 122.0546 124.7589 117.6211 117.6199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 9 9 8 8 1 1 8 8 1 1 7 7 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 9 9 8 8 9 9 7 7 7 7 8 8 8 8 2 6 5 10 3 6 4 10 2 4 2 4 3 5 3 5 179.996 -0.0223 0.0475 179.9566 -179.9954 0.0224 -0.0475 -179.9567 0.0179 -179.9636 179.982 0.0006 -0.0184 179.9635 -179.9825 -0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 50 100 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 10 10 10 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= 2346 NPrTT= 11215 LenC2= 2095 LenP2D= 7059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.50D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01926 0.01968 0.02017 0.02041 0.02149 0.02154 0.02182 0.16000 0.20268 0.23651 0.25000 0.25000 0.25000 0.25345 0.25936 0.33251 0.35444 0.37179 0.42868 0.46077 0.49926 0.49986 0.52273 0.53596 RFO step: Lambda=-2.97675682D-05 EMin= 1.92610752D-02 1 2 3 0.00159220 0.00000167 0.00000000 0.00000162 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 3.38246 3.39694 3.39694 2.55001 2.57034 2.55000 2.57035 2.68632 2.68632 2.06280 2.04131 2.04131 2.13317 2.13316 2.01686 2.04433 2.10074 2.13811 2.04434 2.10073 2.13812 2.19067 2.04626 2.04626 3.14152 0.00009 -0.00027 -3.14155 -3.14152 -0.00010 0.00027 3.14155 -0.00010 3.14132 -3.14137 0.00005 0.00010 -3.14132 3.14137 -0.00005 -0.00040 0.00142 0.00142 -0.00193 0.00088 -0.00193 0.00088 -0.00068 -0.00068 0.00047 0.00016 0.00016 0.00002 0.00002 -0.00004 -0.00026 -0.00008 0.00034 -0.00026 -0.00008 0.00034 -0.00097 0.00049 0.00049 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00551 0.00579 0.00579 -0.00099 0.00015 -0.00099 0.00015 -0.00163 -0.00164 -0.00012 -0.00014 -0.00014 0.00018 0.00018 -0.00036 0.00051 -0.00121 0.00070 0.00051 -0.00121 0.00070 -0.00076 0.00038 0.00038 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00004 0.00001 -0.00001 0.00003 0.00004 -0.00001 0.00001 -0.00363 0.00161 0.00161 -0.00332 0.00184 -0.00332 0.00184 -0.00038 -0.00038 0.00137 0.00136 0.00136 0.00041 0.00042 -0.00083 -0.00158 0.00090 0.00068 -0.00159 0.00091 0.00068 -0.00324 0.00162 0.00162 0.00016 -0.00022 0.00054 -0.00021 -0.00016 0.00022 -0.00054 0.00021 0.00012 0.00051 -0.00044 -0.00004 -0.00012 -0.00051 0.00044 0.00004 0.00187 0.00740 0.00740 -0.00431 0.00199 -0.00431 0.00199 -0.00202 -0.00202 0.00125 0.00122 0.00122 0.00060 0.00060 -0.00120 -0.00107 -0.00031 0.00138 -0.00108 -0.00031 0.00138 -0.00400 0.00200 0.00200 0.00016 -0.00022 0.00053 -0.00022 -0.00015 0.00022 -0.00053 0.00022 0.00009 0.00048 -0.00044 -0.00005 -0.00009 -0.00047 0.00043 0.00005 3.38433 3.40434 3.40434 2.54570 2.57233 2.54570 2.57233 2.68430 2.68430 2.06405 2.04252 2.04252 2.13376 2.13376 2.01566 2.04326 2.10043 2.13950 2.04326 2.10043 2.13950 2.18667 2.04826 2.04826 -3.14151 -0.00012 0.00026 3.14142 3.14151 0.00012 -0.00026 -3.14142 -0.00001 -3.14139 3.14138 0.00000 0.00001 3.14139 -3.14138 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001934 0.000637 0.004459 0.001592 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.500386e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 4 5 5 6 6 9 6 7 8 7 9 8 9 7 8 10 1.7899 1.7976 1.7976 1.3494 1.3602 1.3494 1.3602 1.4215 1.4215 1.0916 -DE/DX = -0.0004|-DE/DX = 0.0014|-DE/DX = 0.0014|-DE/DX = -0.0019|-DE/DX = 0.0009|-DE/DX = -0.0019|-DE/DX = 0.0009|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = 0.0005 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 7 8 1 1 7 2 2 4 3 3 5 4 4 5 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 7 8 8 4 6 6 5 6 6 5 10 10 116.9583 116.9583 122.2214 122.2211 115.5575 117.1316 120.3635 122.5049 117.132 120.363 122.505 125.516 117.2421 117.2418 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.001|-DE/DX = 0.0005|-DE/DX = 0.0005 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 9 9 7 7 9 9 8 8 1 1 8 8 1 1 7 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 7 7 9 9 8 8 9 9 7 7 7 7 8 8 8 2 6 5 10 3 6 4 10 2 4 2 4 3 5 3 -180.0043 0.0054 -0.0153 180.0027 180.0041 -0.0055 0.0153 -180.0027 -0.0055 -180.0155 180.0129 0.0029 0.0057 180.0155 -180.0127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.41519999999997 AuxInfo=1/0/N:9,6,7,8,1,2,3,4,5/E:(3,4)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:10ClClClN2N2C3C3C3C3H/rB:;;;;s1;s2s4s6;s3s5s6;s4s5;s9;/rC:;;;;;;;;;; 0.000000 3.149016 0.000000 3.148953 5.400625 0.000000 3.976283 2.630687 4.470855 0.000000 3.976263 4.470854 2.630692 2.419722 0.000000 1.688005 2.701172 2.701165 2.423357 2.423355 0.000000 2.711023 1.703737 3.985083 1.357569 2.767272 1.412289 0.000000 2.711014 3.985097 1.703738 2.767272 1.357552 1.412303 2.403096 0.000000 4.420794 3.890506 3.890525 1.365464 1.365484 2.732789 2.325113 2.325116 0.000000 5.525607 4.748197 4.748207 2.117530 2.117534 3.837602 3.320430 3.320421 1.104813 0.000000 1.5424239 0.8629995 0.5533791 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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 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 -100.75301 -100.74551 -100.74551 -14.05017 -14.05017 -10.03926 -10.03923 -10.01619 -10.00807 -9.23437 -9.22663 -9.22659 -7.06006 -7.05222 -7.05222 -7.04627 -7.04493 -7.03895 -7.03895 -7.03705 -7.03705 -0.96683 -0.89552 -0.88270 -0.83075 -0.81338 -0.72670 -0.63264 -0.61318 -0.54067 -0.50193 -0.46596 -0.45098 -0.43577 -0.42300 -0.38094 -0.36455 -0.33040 -0.32704 -0.31314 -0.29563 -0.28972 -0.28533 -0.26230 -0.24112 -0.11060 -0.10430 -0.04164 0.01856 0.02276 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0.00176 0.00079 0.00278 0.00001 0.00368 0.00028 -0.00001 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00012 -0.00582 0.00000 -0.01830 0.00230 0.00000 0.00436 -0.00669 0.00000 0.00000 0.02383 0.06496 0.00007 0.00000 0.13483 0.00000 -0.00018 0.00000 -0.00011 -0.04730 0.00001 -0.17814 0.00000 0.00012 0.00000 0.00000 -0.00028 -0.01003 0.00000 0.20758 -0.00108 -1.04331 0.00001 0.26486 -0.00005 0.00096 -1.50754 1.49335 0.00012 -1.91500 0.00663 0.00001 -0.00015 0.16986 -0.00092 0.61466 0.00050 -0.94305 -0.00013 -1.14607 -0.00005 0.00000 -0.45492 0.00001 -0.00006 -0.00876 -1.71139 -1.05094 -0.05030 0.00000 0.00002 0.31753 -0.00173 -0.19112 -2.04927 -0.00023 0.00014 0.00013 1.32192 0.23910 0.00017 -2.97798 2.27624 -1.40754 -0.00013 0.00029 0.00001 -0.01354 0.00000 -0.00018 -0.00470 0.00000 -0.03045 0.00000 -0.31861 0.00000 -0.02886 -0.18700 -0.02506 0.00000 0.03325 -0.09283 -0.00001 -0.06586 0.00000 -0.00611 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S 0.74383 1.22401 0.97486 1.00900 1.09843 0.91134 1.80452 1.78222 1.80190 0.22619 0.22823 0.22718 0.95737 0.67142 0.91503 0.90463 0.48122 0.92707 0.74384 1.22400 0.97485 1.00925 1.10111 0.90030 1.78720 1.79989 1.80129 0.22780 0.22661 0.22727 0.73457 0.89756 0.90659 0.58176 0.82382 0.92437 0.74384 1.22400 0.97485 1.00925 1.10111 0.90030 1.78720 1.79988 1.80129 0.22780 0.22661 0.22727 0.73462 0.89752 0.90659 0.58184 0.82375 0.92437 1.15978 0.83029 0.89309 0.72905 1.10860 0.96895 0.84555 0.15939 -0.02721 0.27996 1.15978 0.83029 0.89309 0.72905 1.10863 0.96892 0.84555 0.15946 -0.02728 0.27995 1.17428 0.81400 0.75215 0.52723 0.93405 0.82893 0.86970 -0.05071 -0.02077 0.24704 1.17433 0.81410 0.76542 0.49772 0.86483 0.89892 0.82353 0.03729 0.04650 0.22543 1.17433 0.81410 0.76542 0.49771 0.86484 0.89891 0.82352 0.03732 0.04647 0.22543 1.17448 0.81426 0.78661 0.48399 0.82885 0.97214 0.74880 0.18858 0.13017 0.19533 0.50588 0.23141 -0.0001 -0.5892 -0.0003 0.5892 -77.3660 -69.1333 -70.5516 0.0007 0.0000 -0.0005 -5.0157 3.2170 1.7987 0.0007 0.0000 -0.0005 0.0032 87.4462 -0.0056 0.0065 9.2872 -0.0020 0.0026 25.9647 -0.0108 0.0000 -1327.9813 -821.0510 -73.1035 0.0166 -0.0004 0.0333 -0.0374 -0.0007 -0.0257 -393.1504 -237.8116 -165.9017 -0.0037 -0.0002 0.0073 0 0 0 0 0 0 0 0 0 0 182.41519999999997 AuxInfo=1/0/N:9,6,7,8,1,2,3,4,5/E:(3,4)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:10ClClClN2N2C3C3C3C3H/rB:;;;;s1;s2s4s6;s3s5s6;s4s5;s9;/rC:;;;;;;;;;; 0.000000 3.284764 0.000000 3.284747 5.596629 0.000000 4.080570 2.695291 4.560766 0.000000 4.080565 4.560766 2.695294 2.418596 0.000000 1.789919 2.799185 2.799182 2.429668 2.429668 0.000000 2.817434 1.797583 4.085644 1.349408 2.763727 1.421539 0.000000 2.817431 4.085647 1.797584 2.763726 1.349404 1.421541 2.405233 0.000000 4.519874 3.958380 3.958386 1.360164 1.360168 2.729956 2.309781 2.309781 0.000000 5.611462 4.792968 4.792971 2.097830 2.097831 3.821543 3.291184 3.291182 1.091587 0.000000 1.4739518 0.8107873 0.5230625 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= 113 113 113 113 113 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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= 2346 NPrTT= 11215 LenC2= 2089 LenP2D= 6988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.54D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 112 112 112 112 112 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -1641.96084248010 -1641.88472333222 0.076119147874 -1642.04826153559 -0.163538203369 -1642.04135340710 0.006908128486 -1642.06140478419 -0.020051377081 -1642.06933996566 -0.007935181477 -1642.06946040461 -0.000120438952 -1642.06947395731 -0.000013552697 -1642.06954884197 -0.000074884655 -1642.06954905280 -0.000000210833 -1642.06954903603 0.000000016765 -1642.06954919088 -0.000000154849 -1642.06954921395 -0.000000023070 -1642.06954921473 -0.000000000780 -1642.06954921476 -0.000000000029 -1642.06954921478 -0.000000000014 -1642.06954921477 0.000000000010 -1642.06954921 17 1.637647385949e+03 -5.206367162205e+03 1.268102616262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24028643. IVT= 60330 IEndB= 60330 NGot= 939524096 MDV= 916435476 LenX= 916435476 LenY= 916421579 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.17139656e-05 -2.31818549e-01 -1.16582564e-04 1 2 3 4 5 6 7 8 9 10 17 17 17 7 7 6 6 6 6 1 -0.000006514 -0.055727279 0.000001353 -0.042321350 -0.019032437 -0.000005147 0.042319893 -0.019038224 -0.000005165 0.001211516 0.002310836 0.000069128 -0.001216654 0.002321881 0.000069188 0.000007924 0.039288608 -0.000008781 0.032503368 0.030707163 -0.000008641 -0.032505244 0.030703869 -0.000008323 0.000008377 -0.003121532 -0.000153927 -0.000001315 -0.008412886 0.000050314 0.055727279 0.020855723 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1642.08209029730 -1642.08269739614 -0.000607098837 -1642.08247743050 0.000219965636 -1642.08280331442 -0.000325883921 -1642.08281389117 -0.000010576745 -1642.08281515484 -0.000001263670 -1642.08298016676 -0.000165011923 -1642.08298040502 -0.000000238266 -1642.08298027190 0.000000133128 -1642.08298047798 -0.000000206084 -1642.08298048102 -0.000000003044 -1642.08298048163 -0.000000000601 -1642.08298048167 -0.000000000049 -1642.08298048167 0.000000000002 -1642.08298048168 -0.000000000004 -1642.08298048 15 1.637145913564e+03 -5.172679101110e+03 1.251599329288e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24028643. IVT= 60330 IEndB= 60330 NGot= 939524096 MDV= 916435476 LenX= 916435476 LenY= 916421579 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 -100.751163 -100.742025 -100.742024 -14.061511 -14.061511 -10.050945 -10.050923 -10.030494 -10.016636 -9.229831 -9.220945 -9.220912 -7.056366 -7.047148 -7.047147 -7.041804 -7.040702 -7.033334 -7.033333 -7.031722 -7.031721 -0.975465 -0.892268 -0.855988 -0.806909 -0.802514 -0.735078 -0.642616 -0.619317 -0.541416 -0.501868 -0.458590 -0.449912 -0.426924 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2.354866 2.972348 2.824582 2.411322 1.995765 2.229988 1.601111 1.797514 2.133117 1.175567 2.192325 1.981590 1.593861 1.654824 2.300706 2.298346 2.434366 2.068520 2.519063 2.238199 2.093198 2.124174 1.988728 1.797720 2.822747 3.176364 2.966567 2.240933 1.704454 1.813621 1.622786 1.196924 1.265084 1.821415 1.412417 1.378873 1.914276 1.351912 1.441495 2.712441 3.070106 2.454690 1.887968 1.551208 2.896133 2.415380 3.079951 3.699669 2.091590 2.605888 2.503974 2.690249 3.195654 2.483152 2.406757 3.012947 3.185636 2.605919 3.089280 2.924862 2.670651 2.521614 3.281622 2.728104 2.463101 2.847069 3.320941 3.941468 3.397003 3.460742 4.149947 4.073266 16.522423 16.518422 16.565417 16.514758 16.511973 16.527078 16.576654 16.586684 16.505180 34.800004 34.907255 34.917739 57.406419 57.398921 57.400453 57.388336 80.071967 80.069792 561.767300 562.023412 562.065003 1.637145913564D+03 PT147.500S 2018-01-26T12:25:04.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl N N C C C C H 0.111557 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0.11925 0.00000 -0.00002 0.00000 -0.00003 -0.05086 -0.17758 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00003 0.00658 0.15176 0.00000 -0.00003 -1.01951 0.00000 0.34877 -0.00001 0.00053 -1.52960 0.00015 1.27112 -2.22020 -0.00082 -0.00001 -0.00001 0.63611 -0.00011 0.34214 -0.00019 -0.83779 -0.00002 -1.14635 -0.00001 0.00000 -0.48249 0.00000 0.00000 0.00210 -1.99219 0.00872 0.59732 0.00000 0.00001 0.25920 0.00046 0.68072 -1.88539 -0.00012 0.00004 0.00005 1.36913 0.04378 0.00004 -2.60500 2.79199 -0.00013 -1.49193 0.00000 -0.00002 -0.03475 0.00000 0.00003 -0.00691 0.00000 -0.02063 0.00000 -0.31071 0.00000 -0.01654 -0.19386 -0.03237 0.00000 0.03832 -0.09313 0.00000 -0.06397 0.00000 -0.00351 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S 0.74386 1.22397 0.97530 1.00919 1.10186 0.91592 1.80434 1.78018 1.80225 0.22654 0.22895 0.22744 0.95110 0.63776 0.91590 0.92807 0.51995 0.94548 0.74387 1.22397 0.97519 1.00952 1.10203 0.90709 1.78545 1.79983 1.80158 0.22844 0.22701 0.22755 0.70579 0.89189 0.90655 0.60558 0.85627 0.94364 0.74387 1.22397 0.97519 1.00952 1.10203 0.90709 1.78546 1.79982 1.80158 0.22844 0.22701 0.22755 0.70583 0.89185 0.90655 0.60565 0.85621 0.94364 1.15977 0.83029 0.89458 0.72592 1.10422 0.97528 0.84835 0.15406 -0.03636 0.27912 1.15977 0.83029 0.89458 0.72592 1.10425 0.97524 0.84835 0.15413 -0.03643 0.27912 1.17443 0.81401 0.74678 0.58370 0.91422 0.79524 0.85148 -0.10069 -0.01697 0.24298 1.17444 0.81412 0.76014 0.54440 0.83923 0.88761 0.80710 0.03298 0.04318 0.22284 1.17444 0.81412 0.76014 0.54440 0.83924 0.88760 0.80710 0.03300 0.04316 0.22284 1.17446 0.81425 0.78855 0.47170 0.83029 0.98082 0.75064 0.18635 0.13452 0.19038 0.51098 0.21875 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl N N C C C C H 0.061948 0.058757 0.058757 0.064769 0.064768 -0.005200 -0.126051 -0.126051 -0.321968 0.270271 0.00000 -1.40260872e-06 2.50239174e-02 -4.05636445e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0636 -0.0001 0.0636 -78.2947 -69.0675 -70.9044 0.0008 0.0000 -0.0006 -5.5392 3.6880 1.8511 0.0008 0.0000 -0.0006 0.0041 90.5878 -0.0144 0.0062 11.5461 -0.0039 0.0028 27.3980 -0.0032 0.0000 -1409.9322 -851.2020 -73.6293 0.0156 -0.0005 0.0338 0.0215 -0.0004 0.0277 -413.3165 -253.1073 -172.2711 0.0050 -0.0002 0.0072 0 -1642.0829805 3.072E-9 0.001212 -4.1182523,2.7419691,1.3762833,0.0005834,-0.0000088,-0.0004321 C01 [X(C4H1Cl3N2)] -0.0000014 0.0250239 -0.0000406 @ -0.000000267 0.000402015 -0.000008349 -0.001287249 -0.000609419 -0.000002963 0.001287368 -0.000609081 -0.000002864 -0.000659015 -0.002900211 -0.000021205 0.000657018 -0.002898058 -0.000021181 0.000000363 0.000019841 0.000013468 0.002114026 0.002333508 0.000009765 -0.002114318 0.002331754 0.000009509 0.000002162 0.001463187 0.000029490 -0.000000088 0.000466465 -0.000005670 182.41519999999997 AuxInfo=1/0/N:9,6,7,8,1,2,3,4,5/E:(3,4)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:10ClClClN2N2C3C3C3C3H/rB:;;;;s1;s2s4s6;s3s5s6;s4s5;s9;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000249007 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C4HCl3N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.41519999999997 0 1 AuxInfo=1/0/N:9,6,7,8,1,2,3,4,5/E:(3,4)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:10ClClClN2N2C3C3C3C3H/rB:;;;;s1;s2s4s6;s3s5s6;s4s5;s9;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1004.inp" -scrdir="/scratch/" chk=000249007-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000249007 1 2 3 4 5 6 7 8 9 10 35 35 35 14 14 12 12 12 12 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 3 3 3 2 2 0 0 0 0 1 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| 0.002900 0.001212 0.004960 0.002421 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.504639e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 641.8508669308 116 256 116 45 45 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 182.41519999999997 AuxInfo=1/0/N:9,6,7,8,1,2,3,4,5/E:(3,4)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:10ClClClN2N2C3C3C3C3H/rB:;;;;s1;s2s4s6;s3s5s6;s4s5;s9;/rC:;;;;;;;;;; 0.000000 3.284764 0.000000 3.284748 5.596629 0.000000 4.080570 2.695291 4.560767 0.000000 4.080565 4.560765 2.695294 2.418596 0.000000 1.789919 2.799185 2.799182 2.429668 2.429667 0.000000 2.817434 1.797582 4.085644 1.349408 2.763726 1.421539 0.000000 2.817432 4.085647 1.797584 2.763726 1.349404 1.421541 2.405233 0.000000 4.519875 3.958380 3.958385 1.360164 1.360168 2.729956 2.309782 2.309781 0.000000 5.611462 4.792967 4.792971 2.097830 2.097831 3.821543 3.291184 3.291182 1.091587 0.000000 C4HCl3N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 182.41519999999997 AuxInfo=1/0/N:9,6,7,8,1,2,3,4,5/E:(3,4)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:10ClClClN2N2C3C3C3C3H/rB:;;;;s1;s2s4s6;s3s5s6;s4s5;s9;/rC:;;;;;;;;;; 1.4739516 0.8107874 0.5230625 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= 2346 NPrTT= 11215 LenC2= 2089 LenP2D= 6988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.54D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 112 112 112 112 112 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -1641.98315049916 -1641.86301997912 0.120130520039 -1642.06772963242 -0.204709653292 -1642.05564620925 0.012083423167 -1642.07475192938 -0.019105720135 -1642.08273736386 -0.007985434473 -1642.08279574455 -0.000058380698 -1642.08281438918 -0.000018644623 -1642.08281507648 -0.000000687299 -1642.08298015622 -0.000165079739 -1642.08298036013 -0.000000203916 -1642.08298019523 0.000000164906 -1642.08298047018 -0.000000274956 -1642.08298047928 -0.000000009095 -1642.08298048006 -0.000000000780 -1642.08298048007 -0.000000000017 -1642.08298048009 -0.000000000013 -1642.08298048 17 1.637145914258e+03 -5.172679081087e+03 1.251599319419e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24028827. IVT= 60514 IEndB= 60514 NGot= 939524096 MDV= 916435292 LenX= 916435292 LenY= 916421395 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= 6786 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= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 939523876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=23986158. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 9.68D-15 3.03D-09 XBig12= 2.57D+02 1.06D+01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 9.68D-15 3.03D-09 XBig12= 7.33D+01 2.38D+00. 30 vectors produced by pass 2 Test12= 9.68D-15 3.03D-09 XBig12= 1.35D+00 2.95D-01. 30 vectors produced by pass 3 Test12= 9.68D-15 3.03D-09 XBig12= 4.83D-03 1.46D-02. 30 vectors produced by pass 4 Test12= 9.68D-15 3.03D-09 XBig12= 3.67D-06 3.65D-04. 13 vectors produced by pass 5 Test12= 9.68D-15 3.03D-09 XBig12= 1.95D-09 7.11D-06. 3 vectors produced by pass 6 Test12= 9.68D-15 3.03D-09 XBig12= 5.23D-13 1.71D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 166 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.461 0.000 104.342 0.000 -0.005 30.633 230.894 0.001 231.062 0.000 -0.012 42.929 (Enter /mnt/data/applications/G09/g09/l716.exe) PT192.600S 2018-01-26T12:26:01.000+01:00 -100.75116 -100.74202 -100.74202 -14.06151 -14.06151 -10.05094 -10.05092 -10.03049 -10.01664 -9.22983 -9.22095 -9.22091 -7.05637 -7.04715 -7.04715 -7.04180 -7.04070 -7.03333 -7.03333 -7.03172 -7.03172 -0.97547 -0.89227 -0.85599 -0.80691 -0.80251 -0.73508 -0.64262 -0.61932 -0.54142 -0.50187 -0.45859 -0.44991 -0.42692 -0.42077 -0.37379 -0.35943 -0.32433 -0.31854 -0.30666 -0.30005 -0.29301 -0.29064 -0.26972 -0.25214 -0.11841 -0.11416 -0.08567 -0.02518 -0.02170 0.02058 0.11228 0.14245 0.16624 0.18040 0.21505 0.22798 0.23422 0.23819 0.28312 0.29126 0.31103 0.34029 0.35338 0.36015 0.36372 0.38738 0.42918 0.44416 0.48591 0.51290 0.52423 0.54465 0.59199 0.60079 0.61761 0.62795 0.63438 0.63974 0.67451 0.68753 0.69992 0.70873 0.77130 0.78411 0.79646 0.85453 0.90227 0.91167 0.93801 1.09355 1.13560 1.16958 1.35881 1.36241 5.80372 5.81145 5.83969 5.84451 5.85994 5.86766 5.87399 5.88281 5.93158 8.64090 8.84988 8.88248 22.23711 22.41355 22.46967 22.60105 31.45218 31.45775 217.52780 217.76448 217.79666 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl N N C C C C H 0.061948 0.058757 0.058757 0.064768 0.064768 -0.005200 -0.126051 -0.126051 -0.321968 0.270271 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl Cl Cl N N C C C C 0.061948 0.058757 0.058757 0.064768 0.064768 -0.005200 -0.126051 -0.126051 -0.051697 0.00000 -2.57268734e-06 -2.50246660e-02 4.05424080e-05 1.12461153e+02 1.77676644e-04 1.04342364e+02 -5.28560682e-05 -5.12358018e-03 3.06329059e+01 -6.0575 -4.6321 0.0022 0.0026 0.0033 11.3858 63.0853 188.7527 191.5741 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 63.0393 188.7524 191.5683 197.2305 250.8931 332.0563 396.7938 450.0977 474.6405 514.2668 573.3413 727.8643 747.6542 753.1932 922.4676 973.2821 1147.4988 1170.6448 1249.7493 1276.3597 1376.7819 1449.1014 1479.0711 3199.2511 20.1893 14.6149 33.5557 27.7465 7.0676 30.7898 13.8145 11.1582 15.8865 4.3673 12.4283 10.9189 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