Gaussian 09 GINC-KIMIK2032 CBGUSER 000295083 EM64L-G09RevD.01 16-Apr-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 245.61959999999988 0 1 AuxInfo=1/0/N:13,10,17,18,15,16,9,8,7,6,5,12,14,4,11,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32ClO1NC3C3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;;s5s6;s4;s6s8;s5;s2s3;s11;s6;s1s12;s12;s14;s15;s16s17;s7;s8;s9;s3;s10;s10;s10;s13;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8091.inp" -scrdir="/scratch/" chk=000295083.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 000295083 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 5 5 6 6 6 7 8 8 9 10 10 10 11 12 12 13 13 13 14 15 15 16 16 17 17 18 14 11 4 11 22 5 8 7 10 7 9 13 19 9 20 21 23 24 25 12 14 15 26 27 28 16 17 29 18 30 18 31 32 1.7259 1.2157 1.4376 1.401 1.0219 1.4196 1.4034 1.3978 1.4957 1.4046 1.4008 1.4944 1.0887 1.3952 1.0953 1.0885 1.0992 1.0988 1.1006 1.5045 1.3985 1.4025 1.0989 1.0997 1.0977 1.3963 1.3977 1.0931 1.3985 1.0901 1.3995 1.09 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 11 3 3 5 4 4 7 7 7 9 5 5 6 4 4 9 6 6 8 5 5 5 23 23 24 2 2 3 11 11 14 6 6 6 26 26 27 1 1 12 12 12 17 14 14 18 15 15 18 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 22 22 5 8 8 7 10 10 9 13 13 6 19 19 9 20 20 8 21 21 23 24 25 24 25 25 3 12 12 14 15 15 26 27 28 27 28 28 12 16 16 17 29 29 18 30 30 18 31 31 17 32 32 124.9812 115.6945 118.8422 119.0365 120.8506 120.1034 118.7339 121.5885 119.6773 119.339 119.7797 120.8799 121.2477 119.4555 119.2956 120.1406 120.0518 119.8021 120.4233 120.2799 119.2967 112.0983 111.5627 111.7085 106.556 106.2937 108.3181 123.77 122.5791 113.575 122.7352 118.4469 118.754 111.4726 111.0308 112.6715 107.3324 107.0299 107.0154 119.5547 118.6483 121.7967 120.1268 119.442 120.4284 118.7669 120.5116 120.7208 120.2397 119.794 119.9646 120.3114 119.6814 120.0067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D64 D65 D66 D67 D68 D69 D70 D71 D72 11 11 22 22 4 4 22 22 3 3 8 8 3 3 5 5 4 4 10 10 4 4 4 7 7 7 9 9 13 13 7 7 13 13 7 7 7 9 9 9 4 4 20 20 2 2 3 3 11 11 15 15 11 11 14 14 1 1 12 12 12 12 29 29 14 14 30 30 15 15 31 31 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 4 11 11 11 11 5 5 5 5 8 8 8 8 7 7 7 7 10 10 10 10 10 10 7 7 7 7 9 9 9 9 13 13 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 8 5 8 2 12 2 12 7 10 7 10 9 20 9 20 6 19 6 19 23 24 25 23 24 25 5 19 5 19 8 21 8 21 26 27 28 26 27 28 6 21 6 21 14 15 14 15 1 16 1 16 17 29 17 29 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 32 -154.8661 26.2485 17.0406 -161.8449 -7.7708 175.3319 -179.4433 3.6594 -177.5954 2.6143 1.2986 -178.4917 178.0069 -2.8452 -0.8667 178.2812 -0.8115 179.6006 178.9829 -0.605 170.1422 -70.4423 50.9615 -9.6461 109.7693 -128.8268 -0.114 179.4745 -179.6815 -0.093 0.5691 -179.3109 -179.8682 0.2517 -54.5618 65.0566 -174.9187 125.8774 -114.5042 5.5206 -0.0774 179.8039 -179.2274 0.6538 122.0555 -55.0011 -61.0053 121.9381 2.3775 -177.4615 179.4254 -0.4135 177.9624 -1.4197 0.7864 -178.5957 -179.9657 -0.2704 -0.1253 179.57 -0.628 179.8475 178.7479 -0.7766 0.2952 -179.97 -179.3995 0.3354 0.0783 -179.6557 179.602 -0.132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 192 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 32 32 32 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= 9870 NPrTT= 49874 LenC2= 8645 LenP2D= 27802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.07D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00273 0.00476 0.00840 0.01429 0.01497 0.01558 0.01625 0.01706 0.01807 0.01940 0.02054 0.02072 0.02078 0.02093 0.02101 0.02104 0.02106 0.02111 0.02115 0.02122 0.02135 0.02167 0.02293 0.04833 0.07034 0.07182 0.07216 0.07249 0.14646 0.15401 0.15531 0.15908 0.15999 0.16000 0.16001 0.16001 0.16003 0.16007 0.16009 0.16024 0.16031 0.16109 0.18325 0.22007 0.22370 0.22721 0.23476 0.23696 0.24752 0.24761 0.24986 0.25008 0.25279 0.26167 0.28225 0.31732 0.32916 0.33223 0.33661 0.33747 0.33796 0.33815 0.33905 0.34136 0.34222 0.34526 0.34738 0.34785 0.34853 0.34973 0.35060 0.39297 0.40606 0.41034 0.41325 0.42005 0.43323 0.44323 0.44643 0.44956 0.45176 0.45571 0.45756 0.45847 0.46226 0.51281 0.62343 0.78316 0.87612 RFO step: Lambda=-2.55678695D-08. 1 2 0.00123452 0.00000065 0.00000045 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.49945 2.40595 2.70059 2.61902 1.93540 2.70872 2.68199 2.66705 2.87275 2.68148 2.67274 2.86982 2.07478 2.66533 2.06054 2.07215 2.08303 2.09433 2.09368 2.88808 2.68202 2.69759 2.09050 2.09193 2.08529 2.66368 2.65564 2.06874 2.66557 2.06649 2.67101 2.06843 2.06897 2.23214 2.01661 2.03435 2.04834 2.14502 2.08981 2.06726 2.12236 2.09356 2.05117 2.10911 2.12290 2.14138 2.06448 2.07732 2.09447 2.07780 2.11092 2.12227 2.08686 2.07405 1.92815 1.96036 1.95705 1.86952 1.87024 1.87385 2.14910 2.07023 2.06348 2.28740 1.97948 2.01616 1.94601 1.94382 1.94342 1.86802 1.88117 1.87783 2.15110 1.98423 2.14774 2.14088 2.02046 2.12175 2.08605 2.08869 2.10844 2.09152 2.09102 2.10064 2.08398 2.08786 2.11134 3.12526 -0.01252 -0.03173 3.11368 -0.00354 -3.11536 -3.12960 0.04176 -3.13888 0.00331 -0.00098 3.14121 3.13951 -0.00150 0.00181 -3.13919 -0.00136 3.14052 3.13964 -0.00166 -3.12469 -1.03849 1.07358 0.01751 2.10371 -2.06741 0.00277 -3.13911 -3.13371 0.00759 -0.00189 3.13990 3.13455 -0.00684 -0.94722 1.13813 -3.04901 2.19969 -1.99815 0.09791 -0.00035 3.14105 3.14064 -0.00115 2.92183 -0.20043 -0.24816 2.91277 0.00191 -3.12323 3.12384 -0.00130 3.13250 0.00500 0.00707 -3.12043 -3.13245 0.00714 -0.00588 3.13371 -0.00558 3.13858 3.12112 -0.01790 0.00748 -3.13920 -3.13209 0.00442 -0.00197 -3.13840 3.13704 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0.00001 -0.00007 -0.00004 -0.00001 -0.00001 -0.00004 -0.00001 0.00005 0.00004 0.00000 0.00003 0.00002 0.00004 0.00000 0.00002 0.00000 0.00001 0.00001 0.00011 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00005 0.00002 0.00000 -0.00003 0.00003 0.00003 0.00000 0.00000 0.00007 0.00003 -0.00010 -0.00004 0.00000 0.00004 -0.00002 -0.00003 0.00005 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00008 -0.00006 0.00001 0.00002 -0.00003 -0.00004 0.00002 -0.00004 0.00001 0.00007 -0.00001 0.00008 0.00006 -0.00014 -0.00013 0.00001 0.00011 -0.00003 -0.00001 -0.00005 0.00002 0.00005 0.00004 0.00002 0.00013 -0.00015 -0.00001 0.00001 0.00000 0.00009 -0.00007 -0.00002 -0.00005 0.00001 0.00004 0.00001 -0.00005 0.00005 -0.00067 -0.00081 -0.00059 -0.00073 -0.00015 0.00005 -0.00023 -0.00004 -0.00015 -0.00013 -0.00001 0.00000 0.00018 0.00012 0.00004 -0.00002 -0.00006 0.00000 -0.00007 -0.00001 0.00075 0.00074 0.00072 0.00077 0.00076 0.00073 0.00010 0.00003 0.00010 0.00004 -0.00007 0.00001 -0.00007 0.00001 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00000 -0.00007 0.00007 -0.00001 -0.00097 -0.00070 -0.00115 -0.00089 -0.00012 0.00019 -0.00039 -0.00009 -0.00007 -0.00008 0.00015 0.00014 0.00026 0.00023 -0.00002 -0.00005 -0.00011 -0.00002 -0.00010 0.00000 0.00006 0.00004 0.00010 0.00007 0.00000 0.00003 -0.00010 -0.00007 3.49923 2.40596 2.70051 2.61897 1.93538 2.70871 2.68195 2.66704 2.87280 2.68152 2.67274 2.86985 2.07480 2.66537 2.06054 2.07217 2.08303 2.09434 2.09369 2.88819 2.68202 2.69757 2.09050 2.09194 2.08529 2.66373 2.65566 2.06874 2.66554 2.06651 2.67104 2.06843 2.06898 2.23221 2.01664 2.03425 2.04830 2.14502 2.08985 2.06724 2.12233 2.09362 2.05115 2.10911 2.12291 2.14140 2.06446 2.07733 2.09445 2.07788 2.11086 2.12228 2.08689 2.07402 1.92811 1.96038 1.95701 1.86953 1.87031 1.87384 2.14918 2.07028 2.06335 2.28728 1.97949 2.01627 1.94598 1.94381 1.94336 1.86803 1.88121 1.87787 2.15112 1.98437 2.14759 2.14088 2.02048 2.12174 2.08614 2.08862 2.10843 2.09147 2.09103 2.10068 2.08398 2.08780 2.11139 3.12459 -0.01333 -0.03232 3.11295 -0.00369 -3.11531 -3.12984 0.04173 -3.13903 0.00318 -0.00099 3.14122 3.13969 -0.00138 0.00185 -3.13921 -0.00142 3.14053 3.13957 -0.00167 -3.12393 -1.03774 1.07429 0.01828 2.10447 -2.06668 0.00287 -3.13908 -3.13362 0.00762 -0.00196 3.13991 3.13448 -0.00684 -0.94719 1.13815 -3.04898 2.19972 -1.99812 0.09793 -0.00034 3.14098 3.14071 -0.00116 2.92086 -0.20113 -0.24932 2.91188 0.00179 -3.12305 3.12345 -0.00139 3.13243 0.00492 0.00722 -3.12029 -3.13219 0.00737 -0.00590 3.13366 -0.00569 3.13857 3.12102 -0.01791 0.00754 -3.13917 -3.13199 0.00449 -0.00197 -3.13837 3.13694 0.00054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000010 0.007160 0.001235 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.490840e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 5 5 6 6 6 7 8 8 9 10 10 10 11 12 12 13 13 13 14 15 15 16 16 17 17 18 14 11 4 11 22 5 8 7 10 7 9 13 19 9 20 21 23 24 25 12 14 15 26 27 28 16 17 29 18 30 18 31 32 1.8518 1.2732 1.4291 1.3859 1.0242 1.4334 1.4192 1.4113 1.5202 1.419 1.4144 1.5186 1.0979 1.4104 1.0904 1.0965 1.1023 1.1083 1.1079 1.5283 1.4193 1.4275 1.1062 1.107 1.1035 1.4096 1.4053 1.0947 1.4106 1.0935 1.4134 1.0946 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 11 3 3 5 4 4 7 7 7 9 5 5 6 4 4 9 6 6 8 5 5 5 23 23 24 2 2 3 11 11 14 6 6 6 26 26 27 1 1 12 12 12 17 14 14 18 15 15 18 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 22 22 5 8 8 7 10 10 9 13 13 6 19 19 9 20 20 8 21 21 23 24 25 24 25 25 3 12 12 14 15 15 26 27 28 27 28 28 12 16 16 17 29 29 18 30 30 18 31 31 17 32 32 127.892 115.5431 116.5595 117.3615 122.9007 119.7375 118.4455 121.6021 119.9524 117.5235 120.8428 121.633 122.692 118.2861 119.0219 120.0041 119.0493 120.9467 121.5972 119.5685 118.8343 110.4749 112.3204 112.1307 107.1158 107.1567 107.3635 123.1346 118.6152 118.2289 131.0586 113.4157 115.5175 111.4979 111.3726 111.3497 107.0294 107.7829 107.5916 123.2491 113.6883 123.0566 122.6636 115.7641 121.5672 119.5218 119.6732 120.8049 119.8352 119.8069 120.3578 119.4031 119.6254 120.9709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 11 11 22 22 4 4 22 22 3 3 8 8 3 3 5 5 4 4 10 10 4 4 4 7 7 7 9 9 13 13 7 7 13 13 7 7 7 9 9 9 4 4 20 20 2 2 3 3 11 11 15 15 11 11 14 14 1 1 12 12 12 12 29 29 14 14 30 30 15 15 31 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 4 11 11 11 11 5 5 5 5 8 8 8 8 7 7 7 7 10 10 10 10 10 10 7 7 7 7 9 9 9 9 13 13 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 8 5 8 2 12 2 12 7 10 7 10 9 20 9 20 6 19 6 19 23 24 25 23 24 25 5 19 5 19 8 21 8 21 26 27 28 26 27 28 6 21 6 21 14 15 14 15 1 16 1 16 17 29 17 29 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 179.064 -0.7175 -1.8181 178.4005 -0.2028 -178.497 -179.3131 2.3927 -179.8448 0.1896 -0.0561 179.9783 179.8804 -0.0858 0.1039 -179.8622 -0.0778 179.9387 179.8883 -0.0952 -179.0315 -59.501 61.5114 1.0034 120.5339 -118.4536 0.1587 -179.8579 -179.5486 0.4348 -0.1082 179.9031 179.5966 -0.3921 -54.2717 65.2098 -174.6953 126.0332 -114.4853 5.6096 -0.0199 179.9688 179.9456 -0.0657 167.4084 -11.4836 -14.2187 166.8892 0.1093 -178.948 178.9827 -0.0746 179.4793 0.2866 0.405 -178.7877 -179.476 0.4091 -0.3369 179.5483 -0.3196 179.8276 178.8271 -1.0257 0.4283 -179.8631 -179.4555 0.2531 -0.1127 -179.8173 179.7393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.61959999999988 AuxInfo=1/0/N:13,10,17,18,15,16,9,8,7,6,5,12,14,4,11,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32ClO1NC3C3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;;s5s6;s4;s6s8;s5;s2s3;s11;s6;s1s12;s12;s14;s15;s16s17;s7;s8;s9;s3;s10;s10;s10;s13;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.984883 0.000000 3.087982 2.309579 0.000000 4.097120 2.909540 1.437629 0.000000 4.453018 4.269632 2.462318 1.419561 0.000000 6.568877 5.174940 4.246363 2.809228 2.442033 0.000000 5.742630 5.215303 3.733730 2.424193 1.397769 1.404595 0.000000 5.182186 2.823731 2.470970 1.403437 2.446074 2.426526 2.795601 0.000000 6.319068 4.132026 3.745407 2.425405 2.816138 1.400771 2.421388 1.395194 0.000000 3.961310 5.046146 2.901427 2.544914 1.495689 3.804000 2.502207 3.826283 4.311538 0.000000 3.072931 1.215683 1.401005 2.517740 3.744555 5.192279 4.917231 3.008846 4.392386 4.225072 0.000000 2.704692 2.389809 2.431553 3.810292 4.842218 6.586121 6.141334 4.484067 5.868244 4.929948 1.504521 0.000000 7.973160 6.558958 5.740622 4.303616 3.802405 1.494437 2.508249 3.800012 2.518790 5.007793 6.662764 8.073512 0.000000 1.725873 3.494514 3.086546 4.442448 5.176061 7.196042 6.534983 5.359359 6.680470 4.896666 2.548494 1.398466 8.674954 0.000000 4.001235 3.018949 3.509102 4.834404 5.964620 7.546233 7.220927 5.302250 6.692628 6.121646 2.498180 1.402512 9.015579 2.410348 0.000000 2.690573 4.704091 4.409283 5.796889 6.477025 8.565018 7.855664 6.719831 8.055357 6.040649 3.834130 2.441987 10.046078 1.396342 2.809227 0.000000 4.502714 4.352570 4.706578 6.096808 7.119837 8.858128 8.432574 6.667971 8.060558 7.068302 3.790016 2.426609 10.339296 2.776877 1.397706 2.426935 0.000000 3.987723 5.042185 5.069644 6.501313 7.339457 9.308171 8.710646 7.276623 8.659222 7.033552 4.309919 2.806488 10.802102 2.405244 2.425359 1.398519 1.399485 0.000000 6.297859 6.240344 4.611573 3.413144 2.153096 2.157504 1.088746 3.884313 3.405161 2.696722 5.860411 6.991077 2.702021 7.243371 8.112474 8.514575 9.264075 9.442157 0.000000 5.355469 2.165063 2.704872 2.169988 3.439635 3.416833 3.890779 1.095283 2.159906 4.711690 2.718934 4.181614 4.677233 5.244505 4.796534 6.552941 6.191921 6.947452 4.979459 0.000000 7.201187 4.560756 4.617352 3.407184 3.904627 2.164434 3.412196 2.148912 1.088544 5.399981 5.051228 6.546183 2.738165 7.461763 7.247022 8.825731 8.639638 9.342416 4.309118 2.472240 0.000000 2.769731 3.199258 1.021931 2.094061 2.608902 4.768570 3.988260 3.342209 4.502752 2.499976 2.094872 2.543162 6.237443 2.846314 3.635064 4.046376 4.627258 4.794278 4.694922 3.689276 5.449853 0.000000 4.746535 6.059601 3.981921 3.458833 2.163867 4.015671 2.615326 4.604746 4.821250 1.099205 5.289647 5.991917 4.966937 5.855610 7.204706 6.946330 8.115936 8.003014 2.348636 5.576735 5.889049 3.589367 0.000000 4.215587 5.307667 3.011832 2.943660 2.156939 4.414257 3.174077 4.248302 4.837480 1.098779 4.357430 4.867796 5.620199 4.866279 5.911429 5.885122 6.770743 6.759479 3.355843 5.048354 5.908699 2.358361 1.761786 0.000000 2.990350 4.796307 2.792887 2.820199 2.160136 4.492069 3.287970 4.153934 4.827431 1.100602 3.911785 4.431407 5.748006 4.155948 5.726539 5.268862 6.578735 6.385325 3.547033 4.902361 5.893332 2.322582 1.760231 1.782919 0.000000 8.507547 7.277116 6.215174 4.811488 4.132346 2.154781 2.795820 4.469185 3.282279 5.171065 7.261775 8.612108 1.098856 9.195375 9.523792 10.532625 10.817574 11.273873 2.696500 5.386014 3.557233 6.586065 5.008557 5.640161 6.048985 0.000000 8.111822 7.027736 6.223994 4.807324 4.171537 2.149909 2.859244 4.417774 3.213112 5.234110 7.130425 8.522058 1.099660 8.995590 9.565491 10.368761 10.866472 11.227428 2.816352 5.307560 3.444859 6.692763 5.038275 5.991675 5.867225 1.771079 0.000000 8.635282 6.743377 6.254913 4.839813 4.608032 2.168617 3.436730 4.036880 2.645400 5.925809 7.021597 8.485951 1.097701 9.212117 9.327739 10.593870 10.691475 11.263714 3.772545 4.721755 2.405247 6.867575 5.986953 6.503267 6.629230 1.766058 1.766540 0.000000 4.864958 2.873987 3.718001 4.865181 6.115650 7.405146 7.260973 5.073067 6.420535 6.495424 2.682397 2.160786 8.826872 3.401189 1.093082 3.902174 2.167017 3.418141 8.217884 4.413987 6.846693 4.036923 7.594347 6.279830 6.249623 9.335251 9.461549 9.024956 0.000000 2.836248 5.600625 5.140775 6.463493 6.973512 9.159621 8.343440 7.480174 8.766706 6.350593 4.711018 3.427193 10.615970 2.164230 3.899317 1.090147 3.418656 2.168401 8.904040 7.406618 9.586093 4.673078 7.144984 6.226204 5.479264 11.088700 10.856161 11.232064 4.992200 0.000000 5.592683 5.079131 5.597574 6.945672 8.019188 9.652585 9.300161 7.406960 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74381 1.22404 0.97450 1.00948 1.08816 0.92341 1.79703 1.80204 1.78998 0.22712 0.22740 0.22780 0.85747 0.91404 0.76732 0.80876 0.95071 0.66154 1.13243 0.85924 0.97145 0.84320 1.31382 1.06688 1.03390 0.40941 0.23871 0.32930 1.15916 0.83109 0.82291 0.75546 0.96553 1.01519 1.13166 0.13459 0.22122 0.43368 1.17434 0.81398 0.75856 0.35288 0.79941 0.88978 0.89836 -0.08268 0.08137 -0.00502 1.17433 0.81392 0.75354 0.36363 0.92774 0.83643 0.84439 -0.09816 0.08519 -0.01683 1.17437 0.81402 0.75922 0.35054 0.90754 0.83393 0.85649 -0.12388 -0.00945 -0.06144 1.17434 0.81395 0.74844 0.55978 0.92038 0.84838 0.87028 0.15688 0.22471 0.24049 1.17433 0.81401 0.75325 0.53147 0.93963 0.84232 0.85534 0.05778 0.16888 0.18077 1.17436 0.81401 0.75034 0.55341 0.92391 0.84530 0.86292 0.13577 0.22230 0.19643 1.17415 0.81427 0.72115 0.73635 0.93692 0.90980 0.90650 0.27177 0.19322 0.20011 1.17442 0.81396 0.78591 0.24754 0.90439 0.83711 0.78951 0.09059 0.08863 0.15119 1.17428 0.81380 0.75174 0.41272 0.91020 0.80937 0.91283 -0.03127 0.18939 -0.29225 1.17416 0.81429 0.72432 0.72316 0.88649 0.93016 0.93342 0.15321 0.23890 0.25022 1.17435 0.81380 0.74550 0.69029 0.90469 0.85186 0.84794 0.09154 0.24805 -0.00885 1.17438 0.81398 0.75608 0.54713 0.91035 0.76679 0.94177 0.05693 0.21156 0.18714 1.17435 0.81405 0.75347 0.49863 0.89344 0.78487 0.95163 -0.00683 0.20955 0.15052 1.17438 0.81413 0.75566 0.50966 0.91419 0.77432 0.93562 0.05668 0.22016 0.07793 1.17440 0.81413 0.75822 0.51717 0.93228 0.76788 0.91564 0.15293 0.22501 -0.04573 0.52070 0.23894 0.50683 0.20359 0.51980 0.24169 0.49459 0.17143 0.51237 0.24400 0.51216 0.25906 0.50919 0.24897 0.51173 0.26182 0.51078 0.25836 0.51406 0.25892 0.51350 0.22284 0.51345 0.22714 0.51717 0.24269 0.51681 0.24306 -1.1708 -3.4562 -0.7134 3.7182 -88.8760 -115.4999 -108.1619 5.3856 -3.3790 2.2171 15.3032 -11.3206 -3.9826 5.3856 -3.3790 2.2171 -46.6508 56.9224 47.6356 10.2800 1.5035 15.0481 -11.4004 17.6358 4.9397 13.3975 -6072.2044 -578.7936 -1071.9251 -22.3811 -35.1414 -208.4055 -179.0252 -35.5594 -168.2036 -1258.2068 -1236.2853 -280.5524 -8.7693 15.1276 -46.7999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.61959999999988 AuxInfo=1/0/N:13,10,17,18,15,16,9,8,7,6,5,12,14,4,11,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32ClO1NC3C3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;;s5s6;s4;s6s8;s5;s2s3;s11;s6;s1s12;s12;s14;s15;s16s17;s7;s8;s9;s3;s10;s10;s10;s13;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.713386 0.000000 3.116731 2.338964 0.000000 4.292149 2.960205 1.429088 0.000000 4.520672 4.373298 2.445376 1.433395 0.000000 6.902909 5.307804 4.289535 2.861290 2.483699 0.000000 5.905130 5.332392 3.732574 2.444121 1.411344 1.418977 0.000000 5.560511 2.859925 2.501992 1.419248 2.467197 2.465784 2.809648 0.000000 6.725377 4.213764 3.778544 2.450630 2.835649 1.414351 2.422549 1.410434 0.000000 3.743898 5.174949 2.886936 2.578630 1.520196 3.864130 2.538763 3.872281 4.355551 0.000000 3.461186 1.273173 1.385924 2.529023 3.773512 5.280470 4.965094 3.052805 4.459924 4.255432 0.000000 2.885414 2.412565 2.502044 3.878214 4.920853 6.714009 6.234144 4.571465 5.972970 5.005422 1.528306 0.000000 8.351189 6.722186 5.807862 4.379875 3.868975 1.518645 2.555263 3.863060 2.561193 5.089860 6.779868 8.227428 0.000000 1.851831 3.762408 3.132516 4.553729 5.281708 7.401387 6.678425 5.528388 6.876550 4.948350 2.683180 1.419264 8.915237 0.000000 4.165000 2.722959 3.727124 4.986457 6.165158 7.717858 7.408391 5.397471 6.799752 6.377809 2.471330 1.427503 9.202722 2.407826 0.000000 2.741083 4.884135 4.533772 5.958410 6.664152 8.808250 8.067609 6.899216 8.263352 6.219743 3.954090 2.486688 10.322341 1.409558 2.805118 0.000000 4.645249 4.121426 4.963146 6.294249 7.387562 9.074064 8.683943 6.788353 8.193741 7.416732 3.806209 2.485563 10.569739 2.799074 1.405302 2.438266 0.000000 4.081628 5.030122 5.294891 6.710830 7.607236 9.565593 8.979518 7.446183 8.849707 7.353338 4.395621 2.879040 11.082857 2.436389 2.439074 1.410561 1.413437 0.000000 6.374665 6.373070 4.603061 3.434426 2.160076 2.174991 1.097928 3.907562 3.419134 2.713341 5.907484 7.079630 2.751791 7.369412 8.317470 8.724932 9.544036 9.730167 0.000000 5.790834 2.129629 2.736099 2.169347 3.450298 3.454702 3.900007 1.090391 2.181743 4.745023 2.751033 4.253973 4.741621 5.409497 4.827579 6.703389 6.232297 7.056282 4.997904 0.000000 7.683727 4.629156 4.661732 3.436804 3.932127 2.175637 3.422234 2.164137 1.096537 5.452082 5.127098 6.654975 2.772791 7.678886 7.318751 9.036753 8.724048 9.504717 4.333122 2.500121 0.000000 2.244923 3.221737 1.024168 2.086484 2.553682 4.797323 3.958625 3.384285 4.536894 2.403586 2.058889 2.602995 6.288170 2.733655 3.986788 4.110697 5.037344 5.091756 4.643956 3.742259 5.501822 0.000000 4.615324 6.228192 3.972695 3.483816 2.167570 4.036102 2.617425 4.634728 4.837529 1.102293 5.348880 6.097373 5.005110 5.967647 7.473067 7.188088 8.489817 8.369470 2.322581 5.600455 5.913895 3.498325 0.000000 3.414487 5.150127 2.881363 2.918758 2.195217 4.535908 3.289433 4.255080 4.892784 1.108270 4.137292 4.685625 5.793555 4.539206 6.018446 5.729113 6.968471 6.848741 3.495768 5.012026 5.969152 2.244082 1.778308 0.000000 3.099577 5.186639 2.907973 2.928750 2.192602 4.522986 3.275048 4.260629 4.888662 1.107930 4.173030 4.739071 5.772470 4.500007 6.157856 5.723873 7.113370 6.933072 3.475088 5.022897 5.965020 2.257452 1.778502 1.785680 0.000000 8.716955 7.360087 6.291516 4.894486 4.201665 2.182059 2.847775 4.538131 3.327839 5.250112 7.334687 8.734219 1.106244 9.358558 9.736341 10.750309 11.079359 11.546292 2.748149 5.453429 3.595503 6.679937 5.008226 5.843154 6.068698 0.000000 8.619750 7.309982 6.285875 4.887443 4.246734 2.181069 2.917863 4.485859 3.261598 5.327969 7.307754 8.723005 1.107003 9.323322 9.762146 10.729535 11.113302 11.558462 2.881835 5.379238 3.489103 6.691166 5.125943 6.174069 5.872540 1.779471 0.000000 9.055774 6.860643 6.310507 4.896631 4.659749 2.178108 3.470631 4.078034 2.670235 5.997608 7.116019 8.616110 1.103488 9.440250 9.462847 10.841526 10.856478 11.491860 3.819348 4.767449 2.422270 6.920125 6.018041 6.652072 6.659121 1.785247 1.783684 0.000000 5.024673 2.257102 3.911025 4.962934 6.273248 7.501462 7.393136 5.082170 6.437938 6.731211 2.545020 2.143532 8.933214 3.385472 1.094730 3.899265 2.187244 3.442530 8.376689 4.338686 6.811927 4.416886 7.827422 6.441044 6.616427 9.504497 9.545872 9.070195 0.000000 2.796183 5.866692 5.220056 6.609827 7.134329 9.409363 8.543993 7.669996 8.991761 6.473716 4.847468 3.464701 10.905861 2.169984 3.898462 1.093538 3.436729 2.182977 9.095669 7.578603 9.827758 4.624468 7.348358 5.961737 5.895334 11.292715 11.254858 11.502971 4.992340 0.000000 5.739527 4.715381 5.881829 7.150415 8.314993 9.857183 9.568154 7.499079 8.885229 8.433096 4.637951 3.467911 11.328434 3.893553 2.168446 3.434308 1.094566 2.181669 10.467297 6.831669 9.318192 6.047386 9.513410 7.980260 8.164713 11.853755 11.908640 11.536102 2.522591 4.349759 0.000000 4.909953 6.090614 6.375440 7.795563 8.658347 10.652693 10.040545 8.540545 9.944264 8.329091 5.489706 3.973842 12.170516 3.427541 3.437596 2.171456 2.188426 1.094853 10.765389 8.137864 10.593852 6.125013 9.316363 7.788747 7.878135 12.622135 12.640142 12.585734 4.360505 2.511829 2.530049 0.000000 0.8886633 0.1891440 0.1572092 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= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 49874 LenC2= 8563 LenP2D= 27457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.07D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 208 208 208 208 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1168.62771581916 -1168.55122443543 0.076491383733 -1168.84572158789 -0.294497152463 -1168.82374406924 0.021977518657 -1168.97770160498 -0.153957535747 -1169.01364049296 -0.035938887973 -1169.01508150195 -0.001441008994 -1169.01538559102 -0.000304089066 -1169.01542517807 -0.000039587049 -1169.01542858488 -0.000003406815 -1169.01543825882 -0.000009673943 -1169.01543842358 -0.000000164752 -1169.01543836991 0.000000053671 -1169.01543858670 -0.000000216794 -1169.01543860573 -0.000000019026 -1169.01543860647 -0.000000000745 -1169.01543860651 -0.000000000038 -1169.01543860653 -0.000000000025 -1169.01543861 18 1.165034950462e+03 -5.420643531756e+03 1.747738000539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.60630356e-01 -1.35975778e+00 -2.80657442e-01 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 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022670403 0.005504545 -0.044040338 0.009503392 0.061998230 0.034553959 0.009850396 0.003372272 -0.000715827 -0.011876898 -0.003677468 0.000414285 -0.001222606 -0.000991291 -0.001326590 0.007937454 0.001515310 0.001609619 -0.000128695 0.001711833 0.002131464 -0.007801317 0.008401441 0.012099490 0.000905809 0.001634417 0.000864553 -0.004710059 -0.004340236 -0.008343682 -0.005361628 -0.061946910 -0.029668387 0.006380734 0.001013941 0.003888805 0.011153508 0.002204174 0.000153160 -0.016446023 -0.005368491 0.021389193 0.000134361 0.002543427 0.008573193 -0.005693494 -0.001706066 -0.005407082 -0.005689531 -0.000602307 0.010619399 -0.010428529 -0.003340504 -0.001728258 0.002650514 -0.002822153 -0.003931728 0.001595756 -0.002668807 -0.002800478 0.002730317 0.002786324 0.002893545 -0.003000425 0.001830984 0.000350605 0.003232631 -0.000297233 0.000070079 -0.004011217 -0.006185353 0.001435896 -0.004054128 0.000327812 -0.001161512 0.002985330 -0.004124597 -0.000592923 0.002619913 0.001419607 -0.004247206 -0.000155058 0.002609517 0.003263448 0.001370102 0.000749920 0.000393536 -0.000370595 -0.000209348 -0.002696652 -0.001972148 -0.000513671 0.002675225 -0.002798269 -0.000829319 -0.000718793 0.061998230 0.012382824 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1169.03272382363 -1169.03287994865 -0.000156125016 -1169.03287462207 0.000005326582 -1169.03288105851 -0.000006436443 -1169.03294597570 -0.000064917193 -1169.03294613309 -0.000000157390 -1169.03294609014 0.000000042953 -1169.03294625136 -0.000000161219 -1169.03294626741 -0.000000016048 -1169.03294626861 -0.000000001201 -1169.03294626861 -0.000000000004 -1169.03294626862 -0.000000000005 -1169.03294627 12 1.164095709883e+03 -5.369603838368e+03 1.722697649790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.728456 -18.739313 -14.042867 -10.015236 -9.991347 -9.949309 -9.947544 -9.935828 -9.933474 -9.926176 -9.924515 -9.917227 -9.908600 -9.900497 -9.898023 -9.895401 -9.892377 -9.888695 -9.207630 -7.032889 -7.020087 -7.019434 -0.954840 -0.864317 -0.826644 -0.778288 -0.772973 -0.716520 -0.705625 -0.686714 -0.683618 -0.630092 -0.624678 -0.585053 -0.566100 -0.561961 -0.530665 -0.512871 -0.495317 -0.476417 -0.450843 -0.430951 -0.413894 -0.409927 -0.404509 -0.397101 -0.396586 -0.379076 -0.376252 -0.366224 -0.365621 -0.361676 -0.355325 -0.350550 -0.340480 -0.331614 -0.327507 -0.311782 -0.306616 -0.305857 -0.294378 -0.292544 -0.263640 -0.245925 -0.240631 -0.215790 -0.210778 -0.188285 -0.089362 -0.059953 -0.046509 -0.030826 -0.028054 0.010636 0.074394 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2.735520 2.879536 2.855080 3.004457 3.834373 3.205571 5.049348 16.516651 16.570010 16.516462 34.886704 57.410487 57.410799 57.408004 57.405161 57.412830 57.401879 57.407807 57.394107 57.397609 57.395428 57.394784 57.389031 57.396445 57.382067 57.383772 80.071072 105.844173 561.993173 1.164095709883D+03 PT3843.800S 2018-04-16T20:17:18.000+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 22 23 24 25 26 27 28 29 30 31 32 Cl O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.005370 -0.198334 -0.470508 0.319018 0.315823 0.498679 -0.557626 -0.317783 -0.478749 -0.864244 0.116752 0.349169 -0.828335 -0.359148 -0.366100 -0.223681 -0.232730 -0.211947 0.240364 0.289582 0.238512 0.333985 0.243633 0.228780 0.241845 0.226451 0.230858 0.227020 0.263670 0.259410 0.240139 0.240124 0.00000 -9.94931 -9.94754 -9.93583 -9.93347 -9.92618 -9.92451 -9.91723 -9.90860 -9.90050 -9.89802 -9.89540 -9.89238 -9.88870 -9.20763 -7.03289 -7.02009 -7.01943 -0.95484 -0.86432 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5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74384 1.22401 0.97491 1.00972 1.08700 0.94212 1.79739 1.80145 1.78859 0.22740 0.22785 0.22859 0.85732 0.90208 0.74066 0.85111 0.95974 0.71692 1.13250 0.85920 0.97022 0.86834 1.30965 1.03211 1.03932 0.44689 0.33767 0.28602 1.15913 0.83107 0.82228 0.76101 0.97094 1.09678 1.05430 0.13398 0.37075 0.25334 1.17437 0.81399 0.75910 0.36868 0.79679 0.86769 0.91089 -0.08297 0.09534 -0.00593 1.17436 0.81393 0.75091 0.40102 0.91944 0.81784 0.84987 -0.08324 0.09955 -0.01891 1.17441 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0.77325 0.88563 0.14939 0.19598 0.00141 0.51703 0.25205 0.50556 0.18416 0.51633 0.25291 0.48829 0.18406 0.51100 0.24868 0.50757 0.26050 0.50713 0.25830 0.50845 0.26481 0.50774 0.26219 0.51138 0.26287 0.50561 0.20365 0.51096 0.23035 0.51440 0.24558 0.51418 0.24451 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.080688 -0.281927 -0.453591 0.302049 0.275208 0.470562 -0.535733 -0.330664 -0.443578 -0.846067 0.167532 0.294900 -0.814898 -0.250525 -0.304720 -0.232092 -0.237621 -0.217894 0.230916 0.310279 0.230758 0.327652 0.240314 0.231933 0.234574 0.226739 0.230071 0.225753 0.290738 0.258687 0.240024 0.241308 0.00000 -5.40050063e-01 -7.38068862e-01 -6.69829528e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3727 -1.8760 -1.7025 2.8813 -84.3369 -115.1548 -111.7202 3.0020 -3.7484 3.4730 19.4004 -11.4175 -7.9829 3.0020 -3.7484 3.4730 -56.5711 113.6880 29.6115 7.0817 22.0578 20.6432 -1.7021 35.7522 4.3569 6.9962 -6215.0210 -609.1229 -1209.3162 -153.8929 -33.5332 -315.8796 -290.2414 2.0467 -275.3082 -1331.4810 -1316.9996 -299.7486 -7.5638 26.6104 -99.0161 0 -1169.0329463 5.401E-9 1.645E-5 14.4237186,-8.4886542,-5.9350643,2.2318886,-2.7868431,2.5821103 C01 [X(C15H14Cl1N1O1)] -0.5400501 -0.7380689 -0.6698295 @ -0.000016753 0.000017326 0.000037575 0.000000557 0.000006197 0.000025679 0.000013807 0.000015728 0.000009794 -0.000007452 -0.000010195 0.000003867 0.000007318 0.000009357 0.000002848 0.000002527 0.000009587 0.000009089 -0.000016654 0.000000981 0.000004450 -0.000021763 -0.000006878 -0.000004904 0.000013595 -0.000007508 -0.000004965 -0.000010109 -0.000007190 -0.000015544 0.000042286 -0.000008436 -0.000039670 -0.000057920 -0.000019597 0.000009519 0.000019614 0.000004768 0.000000728 0.000067847 -0.000023954 -0.000064617 0.000009038 0.000008958 -0.000009071 -0.000029293 0.000012505 0.000036555 -0.000003152 -0.000002698 0.000012907 0.000004800 -0.000003042 -0.000018091 0.000001655 -0.000001262 -0.000004315 0.000004548 0.000006099 0.000001246 -0.000003244 0.000002864 0.000005782 -0.000007681 0.000000531 0.000005869 0.000004729 -0.000001978 0.000006630 -0.000002988 0.000000630 -0.000001150 -0.000003287 0.000006589 0.000002846 -0.000004127 -0.000000732 -0.000000486 -0.000002226 0.000000855 -0.000000888 -0.000006736 0.000000953 0.000003252 -0.000000389 -0.000003269 -0.000000172 0.000001688 -0.000002477 -0.000007402 0.000000008 -0.000000080 -0.000000869 -0.000000243 -0.000004633 -0.000006496 245.61959999999988 AuxInfo=1/0/N:13,10,17,18,15,16,9,8,7,6,5,12,14,4,11,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32ClO1NC3C3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;;s5s6;s4;s6s8;s5;s2s3;s11;s6;s1s12;s12;s14;s15;s16s17;s7;s8;s9;s3;s10;s10;s10;s13;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000295083 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H14ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 245.61959999999988 0 1 AuxInfo=1/0/N:13,10,17,18,15,16,9,8,7,6,5,12,14,4,11,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32ClO1NC3C3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;;s5s6;s4;s6s8;s5;s2s3;s11;s6;s1s12;s12;s14;s15;s16s17;s7;s8;s9;s3;s10;s10;s10;s13;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8939.inp" -scrdir="/scratch/" chk=000295083-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 000295083 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000149 0.000038 0.126351 0.030340 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.502037e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1313.7775021961 216 500 216 68 68 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.61959999999988 AuxInfo=1/0/N:13,10,17,18,15,16,9,8,7,6,5,12,14,4,11,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32ClO1NC3C3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;;s5s6;s4;s6s8;s5;s2s3;s11;s6;s1s12;s12;s14;s15;s16s17;s7;s8;s9;s3;s10;s10;s10;s13;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.713386 0.000000 3.116731 2.338965 0.000000 4.292148 2.960204 1.429088 0.000000 4.520672 4.373298 2.445375 1.433396 0.000000 6.902909 5.307805 4.289535 2.861290 2.483699 0.000000 5.905129 5.332392 3.732573 2.444121 1.411344 1.418977 0.000000 5.560511 2.859924 2.501992 1.419247 2.467197 2.465785 2.809648 0.000000 6.725376 4.213764 3.778544 2.450630 2.835649 1.414352 2.422549 1.410434 0.000000 3.743898 5.174950 2.886935 2.578631 1.520196 3.864129 2.538763 3.872281 4.355552 0.000000 3.461185 1.273174 1.385925 2.529023 3.773512 5.280470 4.965094 3.052805 4.459925 4.255432 0.000000 2.885414 2.412565 2.502044 3.878213 4.920853 6.714008 6.234144 4.571465 5.972969 5.005422 1.528305 0.000000 8.351189 6.722186 5.807862 4.379875 3.868975 1.518645 2.555263 3.863060 2.561194 5.089860 6.779868 8.227428 0.000000 1.851832 3.762408 3.132516 4.553729 5.281707 7.401387 6.678424 5.528388 6.876550 4.948350 2.683179 1.419264 8.915237 0.000000 4.165000 2.722960 3.727125 4.986458 6.165159 7.717858 7.408391 5.397471 6.799752 6.377810 2.471330 1.427503 9.202723 2.407826 0.000000 2.741083 4.884136 4.533772 5.958410 6.664152 8.808250 8.067609 6.899216 8.263352 6.219743 3.954089 2.486689 10.322341 1.409558 2.805118 0.000000 4.645249 4.121426 4.963146 6.294249 7.387561 9.074064 8.683942 6.788352 8.193741 7.416732 3.806208 2.485563 10.569739 2.799074 1.405302 2.438266 0.000000 4.081629 5.030123 5.294892 6.710830 7.607236 9.565593 8.979518 7.446183 8.849707 7.353339 4.395620 2.879041 11.082858 2.436389 2.439073 1.410561 1.413437 0.000000 6.374665 6.373071 4.603061 3.434427 2.160077 2.174991 1.097929 3.907562 3.419134 2.713341 5.907484 7.079630 2.751790 7.369413 8.317471 8.724932 9.544036 9.730168 0.000000 5.790834 2.129628 2.736100 2.169346 3.450298 3.454702 3.900007 1.090392 2.181743 4.745023 2.751033 4.253972 4.741621 5.409497 4.827579 6.703389 6.232297 7.056282 4.997904 0.000000 7.683727 4.629156 4.661733 3.436804 3.932127 2.175638 3.422234 2.164138 1.096537 5.452083 5.127099 6.654975 2.772791 7.678886 7.318751 9.036754 8.724048 9.504717 4.333122 2.500122 0.000000 2.244923 3.221737 1.024167 2.086484 2.553682 4.797323 3.958625 3.384285 4.536894 2.403586 2.058890 2.602996 6.288170 2.733655 3.986788 4.110697 5.037344 5.091757 4.643956 3.742259 5.501823 0.000000 4.615325 6.228193 3.972695 3.483817 2.167570 4.036102 2.617425 4.634728 4.837530 1.102293 5.348880 6.097373 5.005110 5.967648 7.473068 7.188089 8.489818 8.369471 2.322582 5.600456 5.913895 3.498325 0.000000 3.414487 5.150128 2.881363 2.918758 2.195216 4.535907 3.289432 4.255080 4.892784 1.108270 4.137293 4.685625 5.793555 4.539207 6.018447 5.729113 6.968471 6.848741 3.495768 5.012026 5.969152 2.244082 1.778308 0.000000 3.099576 5.186639 2.907972 2.928750 2.192601 4.522985 3.275047 4.260629 4.888662 1.107930 4.173029 4.739071 5.772469 4.500007 6.157855 5.723873 7.113370 6.933072 3.475088 5.022896 5.965020 2.257451 1.778503 1.785681 0.000000 8.716955 7.360087 6.291516 4.894486 4.201666 2.182059 2.847775 4.538132 3.327839 5.250112 7.334687 8.734219 1.106243 9.358558 9.736342 10.750309 11.079359 11.546293 2.748149 5.453429 3.595503 6.679937 5.008226 5.843154 6.068698 0.000000 8.619750 7.309982 6.285875 4.887443 4.246735 2.181069 2.917864 4.485860 3.261599 5.327969 7.307755 8.723005 1.107003 9.323323 9.762147 10.729536 11.113302 11.558463 2.881835 5.379239 3.489103 6.691166 5.125943 6.174069 5.872540 1.779470 0.000000 9.055774 6.860643 6.310507 4.896632 4.659750 2.178108 3.470631 4.078035 2.670235 5.997608 7.116020 8.616110 1.103489 9.440250 9.462848 10.841526 10.856478 11.491861 3.819348 4.767449 2.422270 6.920125 6.018042 6.652072 6.659121 1.785247 1.783685 0.000000 5.024673 2.257102 3.911026 4.962934 6.273248 7.501462 7.393135 5.082170 6.437938 6.731211 2.545020 2.143532 8.933214 3.385471 1.094730 3.899265 2.187243 3.442530 8.376689 4.338686 6.811928 4.416886 7.827423 6.441044 6.616427 9.504498 9.545873 9.070195 0.000000 2.796184 5.866693 5.220057 6.609827 7.134329 9.409363 8.543993 7.669996 8.991762 6.473716 4.847468 3.464702 10.905862 2.169984 3.898461 1.093537 3.436729 2.182976 9.095670 7.578603 9.827759 4.624469 7.348359 5.961738 5.895335 11.292716 11.254859 11.502971 4.992340 0.000000 5.739527 4.715381 5.881829 7.150415 8.314992 9.857183 9.568153 7.499079 8.885228 8.433097 4.637951 3.467911 11.328434 3.893552 2.168446 3.434308 1.094566 2.181669 10.467296 6.831669 9.318192 6.047386 9.513410 7.980260 8.164712 11.853755 11.908640 11.536102 2.522591 4.349758 0.000000 4.909954 6.090614 6.375441 7.795563 8.658347 10.652693 10.040545 8.540545 9.944264 8.329092 5.489706 3.973842 12.170516 3.427541 3.437596 2.171456 2.188426 1.094853 10.765389 8.137863 10.593853 6.125014 9.316363 7.788748 7.878135 12.622135 12.640142 12.585734 4.360505 2.511829 2.530049 0.000000 C15H14ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.61959999999988 AuxInfo=1/0/N:13,10,17,18,15,16,9,8,7,6,5,12,14,4,11,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32ClO1NC3C3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s4;;s5s6;s4;s6s8;s5;s2s3;s11;s6;s1s12;s12;s14;s15;s16s17;s7;s8;s9;s3;s10;s10;s10;s13;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8886632 0.1891440 0.1572092 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= 9870 NPrTT= 49874 LenC2= 8563 LenP2D= 27457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.07D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 208 208 208 208 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1168.65351732429 -1167.90469143158 0.748825892716 -1168.63734185250 -0.732650420921 -1168.99501442375 -0.357672571255 -1169.00358289989 -0.008568476139 -1169.03160139901 -0.028018499117 -1169.03271324894 -0.001111849936 -1169.03277424010 -0.000060991152 -1169.03280270630 -0.000028466198 -1169.03280488305 -0.000002176759 -1169.03293386096 -0.000128977905 -1169.03292453362 0.000009327338 -1169.03293496940 -0.000010435783 -1169.03293521352 -0.000000244117 -1169.03293530215 -0.000000088625 -1169.03293532030 -0.000000018157 -1169.03293532076 -0.000000000454 -1169.03293532081 -0.000000000050 -1169.03293532082 -0.000000000015 -1169.03293532 19 1.164095911379e+03 -5.369604199273e+03 1.722697850377e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753427. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.02D-14 1.01D-09 XBig12= 7.36D+02 1.75D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.02D-14 1.01D-09 XBig12= 1.53D+02 2.03D+00. 96 vectors produced by pass 2 Test12= 1.02D-14 1.01D-09 XBig12= 9.81D-01 9.53D-02. 96 vectors produced by pass 3 Test12= 1.02D-14 1.01D-09 XBig12= 5.30D-04 2.19D-03. 73 vectors produced by pass 4 Test12= 1.02D-14 1.01D-09 XBig12= 1.10D-07 2.46D-05. 13 vectors produced by pass 5 Test12= 1.02D-14 1.01D-09 XBig12= 1.22D-11 2.71D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.01D-09 XBig12= 2.15D-15 6.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 472 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.705 -12.045 193.220 4.322 0.971 80.775 530.073 -34.034 434.248 8.940 4.777 125.544 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2060S 2018-04-16T20:26:08.000+02:00 -100.72846 -18.73931 -14.04287 -10.01524 -9.99134 -9.94931 -9.94753 -9.93583 -9.93347 -9.92617 -9.92451 -9.91722 -9.90860 -9.90050 -9.89801 -9.89540 -9.89237 -9.88869 -9.20763 -7.03289 -7.02009 -7.01944 -0.95484 -0.86432 -0.82664 -0.77829 -0.77297 -0.71652 -0.70562 -0.68671 -0.68362 -0.63009 -0.62468 -0.58505 -0.56610 -0.56196 -0.53066 -0.51287 -0.49532 -0.47642 -0.45084 -0.43095 -0.41389 -0.40993 -0.40451 -0.39710 -0.39658 -0.37907 -0.37625 -0.36622 -0.36562 -0.36168 -0.35532 -0.35055 -0.34048 -0.33161 -0.32751 -0.31178 -0.30661 -0.30585 -0.29438 -0.29254 -0.26364 -0.24593 -0.24063 -0.21579 -0.21077 -0.18829 -0.08936 -0.05995 -0.04651 -0.03083 -0.02805 0.01064 0.07439 0.08789 0.09297 0.10226 0.10651 0.10716 0.11533 0.12091 0.12608 0.14169 0.14520 0.15179 0.15398 0.15807 0.16357 0.17194 0.17445 0.17934 0.18516 0.18928 0.21273 0.21815 0.22608 0.23473 0.23766 0.25198 0.25308 0.25558 0.26062 0.26685 0.27574 0.27927 0.28146 0.30567 0.31044 0.31241 0.31809 0.32231 0.33367 0.34721 0.34901 0.35106 0.35633 0.35781 0.36908 0.37347 0.37853 0.38236 0.38539 0.39134 0.39311 0.39630 0.40765 0.41409 0.41599 0.41878 0.42768 0.43758 0.44738 0.45714 0.46853 0.48503 0.50317 0.50690 0.52008 0.53566 0.54041 0.54726 0.56655 0.57731 0.59383 0.59768 0.61102 0.62144 0.63755 0.64460 0.67414 0.68268 0.70659 0.71461 0.73991 0.74568 0.77607 0.78687 0.79010 0.81255 0.86350 0.89420 0.89772 0.90422 0.91784 0.93541 0.93837 0.96340 0.97642 0.99088 1.00695 1.02132 1.02850 1.05218 1.06475 1.08364 1.09089 1.10770 1.11331 1.11826 1.12749 1.14713 1.17019 1.21447 1.23369 1.25501 1.28618 1.30426 1.35988 1.39349 1.43611 1.45599 1.48813 1.74109 5.85846 5.90122 5.96876 8.84234 22.25950 22.33216 22.49095 22.54706 22.55194 22.57314 22.59478 22.63757 22.64349 22.64619 22.65966 22.67752 22.72743 22.75438 22.80150 31.52086 41.56541 217.75048 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.080713 -0.281910 -0.453630 0.302102 0.275324 0.470522 -0.535819 -0.330677 -0.443546 -0.846047 0.167470 0.294930 -0.814882 -0.250470 -0.304803 -0.232122 -0.237611 -0.217897 0.230931 0.310276 0.230743 0.327660 0.240314 0.231933 0.234571 0.226734 0.230074 0.225761 0.290771 0.258694 0.240015 0.241303 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O N C C C C C C C C C C C C C C C -0.080713 -0.281910 -0.125970 0.302102 0.275324 0.470522 -0.304888 -0.020400 -0.212802 -0.139229 0.167470 0.294930 -0.132314 -0.250470 -0.014032 0.026572 0.002404 0.023406 0.00000 6.03516745e-01 9.14406543e-01 2.91297076e-01 3.19705218e+02 -1.20452332e+01 1.93220110e+02 4.32236990e+00 9.70612080e-01 8.07747864e+01 -5.8880 -1.4652 -0.0018 -0.0010 0.0010 6.9850 7.9931 17.1759 31.0261 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.0260 16.3168 30.9781 66.8502 85.3612 110.9629 154.3980 181.9347 187.4181 213.1937 218.4752 229.4820 277.3513 284.5014 335.6839 361.3774 406.0129 436.5718 448.3861 451.4673 463.3658 490.9862 528.4386 545.0695 563.0482 631.0101 666.1321 680.6830 695.3777 713.3994 735.4485 741.5931 777.3547 787.7394 847.8920 871.7449 881.9948 887.3141 929.5298 969.7961 979.1504 988.1931 1000.3459 1005.8322 1019.0527 1036.6425 1042.3320 1048.3231 1095.0743 1114.7451 1137.1262 1170.4408 1171.9504 1223.6707 1234.0245 1259.7098 1288.3450 1294.0304 1364.4110 1371.8168 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