Gaussian 09 GINC-KIMIK2030 CBGUSER 000245076 EM64L-G09RevD.01 23-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 221.60149999999993 0 1 AuxInfo=1/0/N:6,15,12,11,9,5,14,13,16,8,7,10,1,4,2,3/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2/rA:30ClNN2NCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s7;s4s6;s3s8;s7;s8;s10;s3s11;s12;s1s13s15;s5;s5;s6;s6;s2;s9;s9;s11;s12;s13;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23260.inp" -scrdir="/scratch/" chk=000245076.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 000245076 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 35 14 14 14 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 14.0030740 14.0030740 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 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 2 2 2 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 (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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 5 7 21 10 14 9 29 30 6 17 18 9 19 20 8 11 10 12 22 23 13 14 24 15 25 16 26 27 16 28 1.727 1.4843 1.384 1.0136 1.3883 1.3376 1.4818 1.0149 1.0149 1.5331 1.1164 1.1164 1.543 1.1079 1.1079 1.4533 1.3981 1.4271 1.4259 1.114 1.1139 1.4349 1.4151 1.0824 1.3738 1.0908 1.3688 1.0929 1.0989 1.4222 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 10 9 9 29 2 2 2 6 6 17 5 5 5 9 9 19 2 2 8 7 7 10 4 4 4 6 6 22 3 3 8 7 7 14 8 8 15 10 10 16 3 3 11 12 12 16 1 1 13 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 21 21 14 29 30 30 6 17 18 17 18 18 9 19 20 19 20 20 8 11 11 10 12 12 6 22 23 22 23 23 8 13 13 14 24 24 15 25 25 16 26 26 11 27 27 16 28 28 13 15 15 122.6311 117.4115 119.9574 117.8755 111.2896 111.29 107.363 110.3134 109.3466 109.3586 110.3797 110.3713 107.0041 110.4131 110.3122 110.3083 109.7952 109.7918 106.1325 119.0298 122.2746 118.6955 117.3081 123.9331 118.7588 114.2827 107.912 107.9143 110.1282 110.133 106.1173 122.8274 117.463 119.7096 119.2401 121.9941 118.7658 121.2723 119.247 119.4807 118.7469 118.5068 122.7463 124.0533 116.2735 119.6733 118.8701 121.6401 119.4898 119.7218 117.6359 122.6424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 7 7 7 21 21 21 5 5 21 21 14 14 10 10 29 29 29 30 30 30 2 2 2 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 2 2 11 11 2 2 8 8 7 7 12 12 7 7 10 10 3 3 8 8 7 7 24 24 8 8 25 25 10 10 26 26 12 12 28 28 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 5 5 5 5 5 5 7 7 7 7 10 10 14 14 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 17 18 6 17 18 8 11 8 11 8 13 11 27 6 22 23 6 22 23 9 19 20 9 19 20 9 19 20 4 22 23 4 22 23 4 22 23 10 12 10 12 14 24 14 24 3 13 3 13 15 25 15 25 16 26 16 26 3 27 3 27 16 28 16 28 1 15 1 15 1 13 1 13 179.6816 -58.7491 58.115 -0.277 121.2923 -121.8436 -179.9525 0.0586 0.005 -179.9838 0.0021 -179.999 0.0005 179.9986 59.8776 -177.2632 -62.9895 -59.831 63.0281 177.3019 -179.9724 58.4894 -58.441 59.0731 -62.4651 -179.3955 -59.0084 179.4534 62.523 -179.9126 58.439 -58.2575 -58.0687 -179.7171 63.5864 58.2506 -63.3978 179.9057 -179.9902 0.0106 -0.001 179.9998 179.9922 -0.0009 0.0033 -179.9898 -0.0018 179.9993 179.9974 -0.0015 -179.9998 -0.0001 0.001 -179.9992 -179.9981 0.002 0.0009 -179.999 -0.0032 179.9987 179.9902 -0.0079 0.0 179.9999 -179.9997 0.0002 -180.0 0.0002 0.0 -179.9999 179.9995 -0.0007 -0.0004 179.9995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 180 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 30 30 30 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= 8256 NPrTT= 41418 LenC2= 7136 LenP2D= 23381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.66D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00328 0.00576 0.00609 0.01060 0.01120 0.01574 0.01661 0.01739 0.01796 0.01866 0.01903 0.01967 0.01970 0.01998 0.02077 0.02081 0.02126 0.02178 0.02189 0.02292 0.03524 0.03725 0.04229 0.04804 0.05258 0.05434 0.08209 0.09016 0.09653 0.12119 0.12656 0.13139 0.14410 0.15889 0.16000 0.16000 0.16006 0.16013 0.16052 0.16290 0.19511 0.21953 0.22061 0.22250 0.22378 0.22501 0.22937 0.24399 0.24927 0.25028 0.25470 0.26773 0.27683 0.28517 0.30085 0.31599 0.31935 0.32186 0.32226 0.32336 0.32826 0.32874 0.33808 0.34203 0.34588 0.34761 0.35147 0.35874 0.37214 0.39085 0.39360 0.41222 0.42299 0.43030 0.44933 0.45155 0.45524 0.45913 0.47285 0.48521 0.49582 0.53318 0.55975 RFO step: Lambda=-5.58798716D-07. 1 2 0.00063733 0.00000079 0.00000487 0.00000481 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.45169 2.77583 2.61200 1.92450 2.62909 2.55175 2.77781 1.93348 1.93348 2.91177 2.10001 2.09995 2.94096 2.09683 2.09678 2.75358 2.67259 2.73855 2.70245 2.09286 2.09286 2.70887 2.68536 2.06448 2.64368 2.07278 2.62599 2.06462 2.07348 2.68789 2.06601 2.16153 2.04208 2.07958 2.02559 2.01074 2.01075 1.96540 1.93624 1.91861 1.91841 1.91224 1.91221 1.86478 1.95961 1.91465 1.91463 1.90025 1.90036 1.87220 2.10946 2.12478 2.04895 2.05486 2.15805 2.07028 2.01693 1.88797 1.88798 1.90452 1.90450 1.85523 2.16105 2.04058 2.08155 2.09041 2.11587 2.07691 2.12253 2.11438 2.04628 2.08768 2.05533 2.14018 2.18552 2.01944 2.07823 2.06959 2.11397 2.09963 2.08684 2.06161 2.13474 3.14063 -1.02481 1.02307 -0.00216 2.11558 -2.11973 3.14146 -0.00020 0.00109 -3.14057 0.00005 -3.14156 0.00003 3.14159 1.16691 -2.97603 -0.97332 -1.16704 0.97320 2.97591 3.14109 1.02572 -1.02660 1.01961 -1.09576 3.13511 -1.02089 -3.13626 1.09461 -3.14153 1.01022 -1.01009 -1.01792 3.13383 1.11352 1.01799 -1.11345 -3.13376 3.14157 -0.00001 0.00005 -3.14154 -3.14150 0.00017 0.00002 -3.14149 -0.00009 3.14152 3.14149 -0.00008 -3.14152 0.00017 0.00008 -3.14142 -3.14155 0.00003 0.00002 -3.14158 -0.00007 3.14156 3.14145 -0.00011 -0.00003 -3.14159 3.14148 -0.00008 -3.14158 0.00004 0.00002 -3.14155 3.14158 -0.00004 -0.00004 3.14152 -0.00024 0.00003 0.00007 0.00000 0.00001 -0.00005 -0.00003 0.00003 0.00003 0.00001 -0.00003 -0.00003 0.00006 0.00000 0.00001 0.00000 0.00007 0.00001 0.00008 -0.00001 -0.00001 -0.00001 0.00011 0.00002 -0.00003 0.00001 0.00014 0.00002 -0.00001 0.00017 0.00005 0.00003 -0.00004 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00005 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00004 -0.00004 0.00003 -0.00002 -0.00001 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00010 -0.00006 -0.00003 0.00001 0.00002 -0.00003 0.00011 -0.00001 -0.00010 0.00015 0.00004 -0.00019 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00111 0.00036 0.00013 -0.00004 -0.00018 -0.00024 -0.00042 -0.00010 -0.00009 -0.00028 -0.00001 -0.00001 0.00005 0.00000 0.00001 0.00015 -0.00018 -0.00020 0.00021 0.00005 0.00005 0.00013 0.00021 -0.00001 -0.00024 -0.00003 0.00005 -0.00002 0.00000 0.00036 0.00002 -0.00024 -0.00009 0.00033 0.00026 0.00057 0.00057 0.00057 -0.00002 -0.00020 -0.00019 0.00016 0.00015 0.00012 -0.00021 0.00013 0.00013 0.00005 0.00004 -0.00014 -0.00016 -0.00002 0.00019 -0.00014 0.00009 0.00005 0.00014 0.00015 0.00015 -0.00012 -0.00011 -0.00024 -0.00003 0.00001 0.00003 -0.00013 0.00007 0.00007 -0.00010 -0.00041 0.00051 0.00008 0.00002 -0.00009 -0.00014 0.00002 0.00011 0.00020 0.00016 -0.00036 0.00028 -0.00002 -0.00026 0.00002 0.00007 -0.00003 0.00008 0.00012 0.00003 -0.00001 0.00000 -0.00006 -0.00006 -0.00001 -0.00001 0.00001 0.00001 0.00116 0.00122 0.00109 -0.00113 -0.00107 -0.00120 0.00006 0.00005 0.00006 0.00023 0.00021 0.00023 -0.00010 -0.00011 -0.00009 0.00004 -0.00016 0.00025 0.00010 -0.00010 0.00031 -0.00002 -0.00022 0.00019 0.00002 0.00003 0.00001 0.00002 -0.00002 -0.00003 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00022 -0.00009 0.00005 0.00002 0.00010 0.00005 -0.00013 -0.00009 -0.00009 0.00021 -0.00007 -0.00006 0.00026 -0.00001 -0.00001 -0.00012 0.00026 0.00009 0.00000 -0.00003 -0.00003 -0.00010 0.00009 0.00002 0.00002 0.00003 0.00017 0.00008 -0.00001 0.00013 0.00011 0.00033 -0.00020 -0.00014 -0.00022 0.00058 0.00058 0.00054 0.00021 -0.00007 -0.00005 -0.00005 -0.00004 -0.00002 0.00034 0.00000 0.00000 -0.00021 -0.00021 0.00007 0.00003 0.00023 -0.00027 0.00022 -0.00012 -0.00010 0.00019 0.00012 0.00010 -0.00022 -0.00022 0.00001 0.00006 -0.00006 0.00000 0.00009 0.00006 -0.00015 -0.00004 0.00014 -0.00011 0.00033 -0.00027 -0.00006 0.00013 0.00014 -0.00027 0.00034 -0.00001 -0.00033 0.00039 0.00015 -0.00054 0.00010 0.00014 0.00005 0.00022 0.00026 0.00017 0.00004 0.00005 -0.00008 -0.00006 0.00000 0.00000 0.00001 -0.00002 0.00106 0.00100 0.00113 -0.00106 -0.00112 -0.00099 0.00008 0.00012 0.00004 0.00006 0.00010 0.00001 0.00013 0.00017 0.00009 -0.00002 -0.00014 0.00008 0.00007 -0.00006 0.00017 -0.00009 -0.00021 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00133 0.00026 0.00018 -0.00002 -0.00008 -0.00019 -0.00055 -0.00019 -0.00019 -0.00008 -0.00008 -0.00008 0.00032 -0.00001 0.00000 0.00003 0.00008 -0.00011 0.00022 0.00003 0.00003 0.00004 0.00029 0.00001 -0.00022 0.00000 0.00022 0.00006 -0.00001 0.00050 0.00012 0.00010 -0.00029 0.00019 0.00004 0.00118 0.00118 0.00114 0.00019 -0.00027 -0.00024 0.00011 0.00011 0.00010 0.00013 0.00013 0.00013 -0.00016 -0.00017 -0.00007 -0.00013 0.00021 -0.00008 0.00008 -0.00003 -0.00005 0.00033 0.00027 0.00025 -0.00033 -0.00033 -0.00023 0.00002 -0.00005 0.00003 -0.00005 0.00013 -0.00008 -0.00013 -0.00027 0.00040 0.00041 -0.00026 -0.00015 -0.00001 0.00016 -0.00015 0.00054 0.00015 -0.00069 0.00067 0.00012 -0.00080 0.00013 0.00021 0.00003 0.00029 0.00038 0.00019 0.00003 0.00005 -0.00014 -0.00012 -0.00001 -0.00001 0.00001 -0.00001 0.00221 0.00222 0.00222 -0.00218 -0.00218 -0.00218 0.00014 0.00017 0.00010 0.00029 0.00031 0.00024 0.00004 0.00006 -0.00001 0.00002 -0.00031 0.00033 0.00017 -0.00016 0.00048 -0.00011 -0.00043 0.00021 0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 3.45036 2.77610 2.61219 1.92448 2.62901 2.55156 2.77726 1.93329 1.93329 2.91170 2.09992 2.09988 2.94128 2.09682 2.09678 2.75361 2.67267 2.73844 2.70266 2.09289 2.09289 2.70891 2.68565 2.06449 2.64345 2.07279 2.62620 2.06468 2.07347 2.68839 2.06613 2.16163 2.04179 2.07977 2.02563 2.01192 2.01193 1.96654 1.93643 1.91833 1.91816 1.91235 1.91232 1.86488 1.95975 1.91478 1.91476 1.90009 1.90018 1.87213 2.10933 2.12499 2.04887 2.05494 2.15802 2.07023 2.01726 1.88824 1.88824 1.90419 1.90417 1.85500 2.16107 2.04053 2.08158 2.09036 2.11599 2.07684 2.12239 2.11411 2.04668 2.08809 2.05507 2.14003 2.18551 2.01961 2.07807 2.07013 2.11411 2.09894 2.08751 2.06173 2.13394 3.14076 -1.02460 1.02309 -0.00186 2.11596 -2.11953 3.14149 -0.00015 0.00095 -3.14069 0.00004 -3.14157 0.00004 3.14158 1.16912 -2.97381 -0.97110 -1.16922 0.97102 2.97374 3.14123 1.02589 -1.02650 1.01990 -1.09545 3.13535 -1.02086 -3.13620 1.09460 -3.14151 1.00992 -1.00976 -1.01775 3.13367 1.11400 1.01788 -1.11388 -3.13355 -3.14159 0.00001 0.00005 -3.14154 -3.14152 0.00014 0.00002 -3.14150 -0.00008 3.14152 3.14150 -0.00008 -3.14152 0.00015 0.00007 -3.14144 -3.14156 0.00003 0.00002 -3.14158 -0.00007 3.14158 3.14145 -0.00009 -0.00002 -3.14159 3.14149 -0.00007 -3.14158 0.00003 0.00002 -3.14155 3.14158 -0.00004 -0.00004 3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000042 0.004736 0.000637 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.003270e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 5 7 21 10 14 9 29 30 6 17 18 9 19 20 8 11 10 12 22 23 13 14 24 15 25 16 26 27 16 28 1.8266 1.4689 1.3822 1.0184 1.3913 1.3503 1.47 1.0232 1.0232 1.5408 1.1113 1.1112 1.5563 1.1096 1.1096 1.4571 1.4143 1.4492 1.4301 1.1075 1.1075 1.4335 1.421 1.0925 1.399 1.0969 1.3896 1.0925 1.0972 1.4224 1.0933 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 5 5 7 10 9 9 29 2 2 2 6 6 17 5 5 5 9 9 19 2 2 8 7 7 10 4 4 4 6 6 22 3 3 8 7 7 14 8 8 15 10 10 16 3 3 11 12 12 16 1 1 13 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 21 21 14 29 30 30 6 17 18 17 18 18 9 19 20 19 20 20 8 11 11 10 12 12 6 22 23 22 23 23 8 13 13 14 24 24 15 25 25 16 26 26 11 27 27 16 28 28 13 15 15 123.8466 117.0025 119.1509 116.0579 115.207 115.2077 112.6091 110.9385 109.928 109.9166 109.5633 109.5613 106.8439 112.2776 109.7011 109.7002 108.8761 108.8825 107.2691 120.863 121.7407 117.3962 117.7347 123.6469 118.6184 115.5614 108.1727 108.1734 109.1209 109.1199 106.2971 123.8189 116.9168 119.2643 119.7714 121.2302 118.9984 121.6119 121.145 117.2431 119.6152 117.7617 122.6231 125.2208 115.7057 119.0735 118.5789 121.1214 120.2997 119.5672 118.1214 122.3114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 7 7 7 21 21 21 5 5 21 21 14 14 10 10 29 29 29 30 30 30 2 2 2 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 2 2 11 11 2 2 8 8 7 7 12 12 7 7 10 10 3 3 8 8 7 7 24 24 8 8 25 25 10 10 26 26 12 12 28 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 5 5 5 5 5 5 7 7 7 7 10 10 14 14 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 17 18 6 17 18 8 11 8 11 8 13 11 27 6 22 23 6 22 23 9 19 20 9 19 20 9 19 20 4 22 23 4 22 23 4 22 23 10 12 10 12 14 24 14 24 3 13 3 13 15 25 15 25 16 26 16 26 3 27 3 27 16 28 16 28 1 15 1 15 1 13 1 179.945 -58.7173 58.6174 -0.1237 121.214 -121.4513 179.9925 -0.0117 0.0626 -179.9416 0.0029 -179.9981 0.0019 180.0 66.859 -170.5141 -55.7671 -66.8665 55.7604 170.5074 179.9711 58.7696 -58.8198 58.4193 -62.7822 179.6284 -58.4927 -179.6943 62.7164 -179.9963 57.8815 -57.874 -58.3224 179.5554 63.7999 58.3265 -63.7957 -179.5512 -180.0012 -0.0008 0.0028 -179.9967 -179.9945 0.0099 0.0014 -179.9942 -0.0052 179.9958 179.9944 -0.0046 -179.9956 0.0095 0.0048 -179.9901 -179.9978 0.0019 0.0012 -179.9991 -0.004 179.9979 179.9916 -0.0064 -0.0016 -179.9997 179.9936 -0.0045 -179.9993 0.0022 0.001 -179.9975 179.9994 -0.002 -0.0025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 221.60149999999993 AuxInfo=1/0/N:6,15,12,11,9,5,14,13,16,8,7,10,1,4,2,3/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2/rA:30ClNN2NCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s7;s4s6;s3s8;s7;s8;s10;s3s11;s12;s1s13s15;s5;s5;s6;s6;s2;s9;s9;s11;s12;s13;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.795693 0.000000 5.094343 4.233187 0.000000 11.527773 5.015645 9.064313 0.000000 8.267006 1.484307 5.195856 3.871819 0.000000 9.070591 2.476599 6.601668 2.541098 1.533103 0.000000 5.979547 1.384032 2.849243 6.308750 2.516787 3.796126 0.000000 4.527296 2.445375 2.472326 7.445912 3.834627 4.905319 1.453323 0.000000 10.565989 3.839922 7.704420 1.481834 2.526133 1.542983 5.033027 6.281599 0.000000 4.012980 3.724008 1.388339 8.733654 4.976847 6.199032 2.460065 1.427130 7.489539 0.000000 6.726348 2.436570 2.431373 6.778735 2.931770 4.436360 1.398131 2.453203 5.364608 2.779687 0.000000 3.975179 2.921025 3.748701 7.557904 4.403920 5.097054 2.541417 1.425867 6.602410 2.455172 3.786200 0.000000 2.683361 4.918853 2.413251 9.919181 6.273321 7.379306 3.782536 2.474942 8.749069 1.434880 4.214224 2.824282 0.000000 6.302466 3.712642 1.337633 8.191067 4.346425 5.844781 2.426946 2.787465 6.768419 2.335234 1.415079 4.210533 3.631556 0.000000 2.698883 4.294170 4.214127 8.851545 5.777518 6.431364 3.790594 2.440100 7.950665 2.826681 4.891953 1.373789 2.448759 5.010957 0.000000 1.727044 5.107622 3.658750 9.938845 6.567077 7.443801 4.252591 2.800768 8.913432 2.412831 5.035940 2.407623 1.368814 4.747117 1.422202 0.000000 8.636350 2.132444 5.213458 4.162988 1.116363 2.188309 2.820730 4.183440 2.771745 5.173914 2.897070 4.906245 6.515416 4.247681 6.252903 6.929600 0.000000 8.634559 2.132601 5.207014 4.163359 1.116367 2.188204 2.816817 4.180644 2.771088 5.169430 2.889634 4.905911 6.511678 4.240013 6.252453 6.927531 1.794844 0.000000 8.922906 2.724823 6.859996 2.794680 2.181046 1.107863 4.053703 4.989468 2.183111 6.329786 4.852816 4.990982 7.415035 6.219633 6.263931 7.356644 2.547354 3.109382 0.000000 8.920314 2.724389 6.854685 2.795994 2.181010 1.107881 4.050503 4.986454 2.183081 6.325530 4.848160 4.989787 7.411061 6.214147 6.262581 7.353879 3.109433 2.547563 1.771113 0.000000 6.535655 1.013645 4.812883 5.004782 2.148483 2.540793 2.084258 2.624962 4.062309 4.037103 3.346276 2.560481 5.023157 4.510360 3.891140 4.934552 2.879219 2.882056 2.529828 2.532193 0.000000 10.867533 4.140684 7.721885 2.109996 2.764417 2.191950 5.197964 6.508333 1.113952 7.629263 5.349451 6.957006 8.932607 6.709284 8.312579 9.193327 3.107492 2.540210 3.107727 2.549673 4.500265 0.000000 10.869158 4.140073 7.724864 2.110017 2.763022 2.192004 5.199130 6.509656 1.113942 7.631510 5.351692 6.957459 8.934844 6.712321 8.313292 9.194894 2.539425 3.104318 2.551040 3.107751 4.498694 1.780646 0.000000 7.804449 2.722356 3.382383 6.260800 2.622931 4.146795 2.174824 3.454581 4.793579 3.860001 1.082365 4.703059 5.293713 2.155944 5.888333 6.107411 2.395590 2.386691 4.691940 4.687399 3.729449 4.674326 4.676500 0.000000 4.832435 2.606598 4.641040 6.747479 4.002104 4.394272 2.781711 2.177780 5.933968 3.442499 4.164298 1.090796 3.915057 4.879432 2.133558 3.400575 4.616646 4.618197 4.196741 4.197487 1.908065 6.374425 6.373898 4.917567 0.000000 2.875454 5.867188 2.610890 10.882687 7.154794 8.342462 4.638445 3.454730 9.662562 2.179464 4.817237 3.916996 1.092867 3.944365 3.452200 2.164802 7.324610 7.320075 8.412477 8.407888 6.055058 9.796910 9.799616 5.864002 5.007791 0.000000 7.167567 4.609503 2.073226 8.735763 4.999402 6.530523 3.422013 3.886199 7.272421 3.318507 2.179395 5.308454 4.485862 1.098924 6.071696 5.698641 4.765828 4.757246 6.972788 6.966798 5.480185 7.116110 7.119638 2.479979 5.969272 4.592759 0.000000 2.820057 4.972991 5.301973 9.167580 6.428118 6.870443 4.691711 3.437163 8.412138 3.915082 5.882592 2.154592 3.418035 6.084308 1.088845 2.175513 6.962467 6.963159 6.604832 6.604595 4.384968 8.837865 8.838066 6.839903 2.481894 4.333537 7.152233 0.000000 11.480720 5.176638 9.288748 1.014942 4.179456 2.777066 6.501163 7.549420 2.077997 8.872578 7.078109 7.546975 9.999883 8.485538 8.797080 9.936700 4.373703 4.698122 2.611781 3.119163 5.046425 2.971414 2.432384 6.639909 6.683617 10.988552 9.085546 9.042808 0.000000 11.478881 5.176782 9.286250 1.014941 4.180112 2.776734 6.500040 7.548040 2.078001 8.870505 7.076389 7.546176 9.997707 8.483172 8.796023 9.934967 4.698376 4.375695 3.116510 2.612838 5.047315 2.432608 2.971440 6.638417 6.683624 10.986018 9.082907 9.042146 1.635552 0.000000 1.0277700 0.1771859 0.1516892 -9.96105 -9.95337 -9.94220 -9.93788 -9.93075 -9.92432 -9.92395 -9.92033 -9.91904 -9.90994 -9.90184 -9.18554 -7.01079 -6.99750 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74381 1.22405 0.97430 1.01003 1.08665 0.92510 1.78650 1.80027 1.80226 0.22805 0.22711 0.22766 0.72322 0.89662 0.91398 0.59457 0.88233 0.96617 1.15907 0.83123 0.81099 0.74285 0.94243 0.97079 1.21079 0.11579 0.16583 0.48708 1.15972 0.83034 0.88337 0.75100 1.09273 0.98231 0.86233 0.15913 0.02645 0.29453 1.15939 0.83104 0.84689 0.75318 1.13966 0.97178 0.95168 0.50016 0.23062 0.12843 1.17433 0.81428 0.73067 0.63586 0.77316 0.90296 0.95010 0.02062 0.12112 0.19768 1.17429 0.81416 0.72419 0.62820 0.87253 0.87284 0.92064 0.08837 0.17302 0.18481 1.17439 0.81397 0.76998 0.26823 0.87392 0.92955 0.77375 -0.09361 -0.08610 0.18843 1.17424 0.81381 0.74658 0.45844 0.90818 0.91737 0.81805 -0.14013 -0.18381 0.22864 1.17435 0.81431 0.72880 0.62365 0.81640 0.85166 0.95044 0.07877 0.10209 0.26400 1.17437 0.81381 0.76392 0.40103 0.93140 0.87463 0.77836 -0.03209 0.09686 0.21912 1.17423 0.81412 0.74241 0.52227 0.94004 0.90461 0.82729 0.10723 0.00739 0.29262 1.17433 0.81401 0.75070 0.52347 0.93804 0.92257 0.77565 0.12128 0.04437 0.25528 1.17435 0.81396 0.75270 0.53058 0.93776 0.92435 0.76865 0.18226 0.00754 0.20854 1.17442 0.81409 0.76738 0.50974 0.88522 0.96019 0.74046 0.16562 0.15620 0.22019 1.17434 0.81404 0.74994 0.53035 0.91013 0.94346 0.78043 -0.02013 0.16470 0.22700 1.17438 0.81396 0.75480 0.61110 0.81405 0.94980 0.83543 -0.05811 -0.02273 0.25780 0.51059 0.27108 0.51058 0.27129 0.51253 0.27919 0.51250 0.27895 0.50199 0.19164 0.51207 0.27659 0.51208 0.27668 0.52021 0.23850 0.52291 0.28376 0.50750 0.20627 0.51668 0.24918 0.51453 0.23016 0.51144 0.23050 0.51143 0.23048 4.7665 2.9659 0.0080 5.6139 -123.0517 -95.3183 -103.7862 2.3224 0.0093 0.0047 -15.6663 12.0671 3.5992 2.3224 0.0093 0.0047 -56.7072 -23.6565 0.1550 64.1593 4.5629 0.2068 36.5857 -10.9440 0.0885 -0.0065 -9086.1398 -1309.0236 -134.3256 308.9436 0.1482 136.9690 0.2073 -1.0571 0.0671 -1356.9130 -1178.7671 -267.0614 0.0642 -0.4316 67.7098 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 0 221.60149999999993 AuxInfo=1/0/N:6,15,12,11,9,5,14,13,16,8,7,10,1,4,2,3/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2/rA:30ClNN2NCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s7;s4s6;s3s8;s7;s8;s10;s3s11;s12;s1s13s15;s5;s5;s6;s6;s2;s9;s9;s11;s12;s13;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.954105 0.000000 5.189700 4.286892 0.000000 11.702324 5.038829 9.147608 0.000000 8.410101 1.468908 5.243029 3.907915 0.000000 9.230952 2.479834 6.661458 2.560658 1.540843 0.000000 6.111791 1.382213 2.904713 6.340296 2.515927 3.804429 0.000000 4.655506 2.469844 2.505990 7.491502 3.846360 4.931789 1.457132 0.000000 10.747285 3.867892 7.798199 1.469955 2.571841 1.556289 5.075802 6.335232 0.000000 4.127041 3.763756 1.391252 8.797234 5.003496 6.242119 2.487726 1.449179 7.561137 0.000000 6.844593 2.442837 2.460898 6.828208 2.944417 4.458279 1.414272 2.453549 5.425968 2.782445 0.000000 4.096328 2.958558 3.777987 7.611997 4.426065 5.136224 2.545095 1.430074 6.661337 2.475988 3.794095 0.000000 2.787875 4.954858 2.407502 9.977321 6.295209 7.418369 3.801400 2.487157 8.814502 1.433472 4.215781 2.834888 0.000000 6.404341 3.729424 1.350326 8.246502 4.365057 5.873052 2.452612 2.791007 6.835863 2.325825 1.421029 4.217462 3.625027 0.000000 2.794382 4.356885 4.248045 8.929227 5.824843 6.495641 3.821826 2.469727 8.033487 2.858622 4.921270 1.398973 2.463164 5.033662 0.000000 1.826554 5.163359 3.682140 10.011871 6.608029 7.500983 4.285243 2.829153 8.993311 2.440209 5.060400 2.425703 1.389613 4.765329 1.422372 0.000000 8.785787 2.122586 5.268083 4.184822 1.111276 2.180792 2.831118 4.202875 2.802791 5.207088 2.918100 4.934221 6.544694 4.275433 6.306314 6.978181 0.000000 8.785587 2.122420 5.266790 4.185231 1.111247 2.180744 2.830293 4.202341 2.803335 5.206235 2.916495 4.934195 6.544044 4.273823 6.306320 6.977891 1.784788 0.000000 9.081749 2.727655 6.913089 2.810445 2.181313 1.109594 4.054581 5.012239 2.184166 6.369301 4.866036 5.029887 7.451810 6.239327 6.328151 7.412220 2.533289 3.099291 0.000000 9.082377 2.728024 6.912397 2.810567 2.181282 1.109568 4.054395 5.012389 2.184232 6.369098 4.865168 5.030703 7.451846 6.238342 6.329037 7.412715 3.099302 2.532776 1.786984 0.000000 6.698517 1.018402 4.869461 5.018039 2.133831 2.538254 2.078225 2.650531 4.077568 4.082570 3.354640 2.602194 5.065662 4.529563 3.957932 4.994077 2.869449 2.870467 2.529882 2.531907 0.000000 11.039413 4.154336 7.808184 2.098279 2.794171 2.185803 5.232679 6.552129 1.107493 7.691264 5.404153 7.004822 8.988795 6.771520 8.385048 9.263955 3.122424 2.567172 3.095792 2.533163 4.502221 0.000000 11.038772 4.153985 7.808647 2.098288 2.794096 2.185791 5.232693 6.551885 1.107493 7.691291 5.404792 7.004125 8.988626 6.772277 8.384267 9.263433 2.566482 3.123211 2.533093 3.095821 4.500998 1.772416 0.000000 7.933206 2.718579 3.418735 6.301804 2.627928 4.158280 2.189939 3.462977 4.846663 3.872620 1.092478 4.718983 5.305314 2.172104 5.927328 6.141806 2.406106 2.404144 4.694882 4.693743 3.730325 4.721818 4.722811 0.000000 4.930835 2.683258 4.699333 6.827450 4.063807 4.466779 2.818115 2.206993 6.021790 3.483138 4.212320 1.096870 3.931048 4.921918 2.136616 3.407566 4.682692 4.682966 4.266806 4.268085 1.985698 6.451901 6.450962 4.974317 0.000000 2.956493 5.898012 2.586715 10.936631 7.171627 8.376550 4.655766 3.464696 9.724124 2.169678 4.813076 3.927200 1.092549 3.930547 3.464937 2.182124 7.348810 7.348005 8.444169 8.444015 6.093783 9.849680 9.849667 5.869314 5.023527 0.000000 7.266314 4.614695 2.076685 8.780429 5.007254 6.546633 3.440630 3.888212 7.329259 3.309338 2.176831 5.314037 4.482171 1.097239 6.094129 5.718615 4.782039 4.780208 6.980143 6.978868 5.489753 7.169484 7.170575 2.483832 6.009636 4.582581 0.000000 2.912298 5.030328 5.340629 9.236984 6.470307 6.929231 4.717209 3.464490 8.485218 3.951753 5.911125 2.175643 3.445023 6.109387 1.093284 2.188044 7.010504 7.010740 6.665523 6.666748 4.445624 8.900666 8.899649 6.876991 2.466465 4.361568 7.177402 0.000000 11.780729 5.313704 9.471670 1.023154 4.309072 2.906641 6.638223 7.710998 2.118651 9.047958 7.216728 7.727107 10.175522 8.629515 9.002326 10.133538 4.472188 4.800183 2.749876 3.256514 5.185457 2.992200 2.436349 6.756060 6.890590 11.157281 9.208201 9.242768 0.000000 11.781379 5.314019 9.471339 1.023153 4.309152 2.906704 6.638258 7.711253 2.118658 9.047985 7.216295 7.727786 10.175723 8.628969 9.003100 10.134065 4.799857 4.472430 3.256487 2.750093 5.186546 2.436308 2.992205 6.755406 6.891514 11.157344 9.207400 9.243792 1.702523 0.000000 1.0166978 0.1723972 0.1479428 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= 189 189 189 189 189 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 41418 LenC2= 7113 LenP2D= 23246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.16D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 188 188 188 188 188 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1088.77922745047 -1088.84341675325 -0.064189302776 -1088.99653691497 -0.153120161727 -1088.47721729037 0.519319624601 -1088.98695981568 -0.509742525307 -1089.05437776471 -0.067417949036 -1089.05451638802 -0.000138623310 -1089.05459986911 -0.000083481085 -1089.05460616818 -0.000006299076 -1089.05460697574 -0.000000807558 -1089.05460715424 -0.000000178495 -1089.05460714948 0.000000004754 -1089.05460735704 -0.000000207559 -1089.05460736764 -0.000000010594 -1089.05460736952 -0.000000001879 -1089.05460736956 -0.000000000040 -1089.05460736959 -0.000000000031 -1089.05460737 17 1.085098989734e+03 -4.739378566004e+03 1.473241492046e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.87526824e+00 1.16686431e+00 3.14397884e-03 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 17 7 7 7 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 -0.041761902 0.018503082 -0.000038733 0.010384426 -0.012534985 -0.000082980 -0.015487368 -0.003476142 -0.000020726 -0.002948454 -0.008178868 0.000015871 -0.013459338 0.001927456 0.000053638 -0.000935605 -0.003573271 -0.000018763 0.003387081 0.018498683 0.000062497 0.005186451 -0.000487320 0.000006379 0.008302626 -0.002624524 -0.000007722 -0.007032490 -0.009949590 -0.000021640 0.000399206 -0.006870392 -0.000008985 0.017698752 -0.006969260 0.000018484 0.008818690 -0.018610952 -0.000003222 0.002234421 -0.002554926 -0.000007516 -0.009890886 0.005687357 -0.000006628 0.023704219 0.002945335 0.000033061 0.000515096 0.002295948 -0.002677300 0.000462495 0.002366481 0.002655769 0.000329246 -0.000911678 0.002232472 0.000307865 -0.000942223 -0.002198024 -0.000020244 0.003008339 0.000004524 -0.001345094 0.002816046 0.003153607 -0.001346941 0.002809048 -0.003149576 0.006560634 -0.002304129 0.000022172 0.000434510 0.005492210 0.000003155 0.000852041 -0.000534710 0.000000156 -0.000009198 0.001085985 0.000001731 -0.000283920 0.003361145 0.000002138 0.002487382 0.004884493 0.013212122 0.002456298 0.004841366 -0.013235959 0.041761902 0.007898884 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1089.06285948366 -1089.06287633453 -0.000016850872 -1089.06287523057 0.000001103964 -1089.06287692601 -0.000001695445 -1089.06287704017 -0.000000114160 -1089.06287705481 -0.000000014641 -1089.06287705666 -0.000000001842 -1089.06287705671 -0.000000000052 -1089.06287705673 -0.000000000025 -1089.06287706 9 1.084610727603e+03 -4.716470445604e+03 1.462135272378e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 -100.699975 -14.035969 -13.983911 -13.983698 -9.969717 -9.968350 -9.952478 -9.946121 -9.938222 -9.932997 -9.929924 -9.928209 -9.924598 -9.917191 -9.914104 -9.906186 -9.178981 -7.004716 -6.991067 -6.990667 -0.882753 -0.854859 -0.811465 -0.804089 -0.759015 -0.734211 -0.699232 -0.683708 -0.672498 -0.620204 -0.591105 -0.569545 -0.556530 -0.549092 -0.500869 -0.478703 -0.470329 -0.465079 -0.438886 -0.433966 -0.419880 -0.407210 -0.399963 -0.397435 -0.380961 -0.380231 -0.369161 -0.362505 -0.361046 -0.336808 -0.329810 -0.329198 -0.318252 -0.313183 -0.298052 -0.278642 -0.266146 -0.236026 -0.221232 -0.198718 -0.187240 -0.186830 -0.077652 -0.051299 -0.015072 -0.013701 0.033364 0.039639 0.048031 0.070380 0.089706 0.098623 0.109539 0.112364 0.120200 0.127569 0.132182 0.143912 0.150723 0.157479 0.160114 0.168591 0.177887 0.179427 0.183687 0.190545 0.206060 0.209351 0.221576 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22.046028 22.049978 15.956042 15.956413 15.958947 15.954130 15.960226 15.955198 15.952884 15.954655 15.954673 15.956987 15.953214 15.953821 21.398100 20.479113 20.497485 20.497590 1.808014 1.835781 1.763631 2.004642 2.110273 1.756343 1.641975 1.722199 1.910338 1.635652 1.537812 1.575256 1.471372 1.557000 1.373981 1.415312 1.050048 1.475798 1.464782 1.053351 1.561925 1.474954 1.297927 1.426904 1.371481 1.034708 1.730852 1.423613 1.116375 1.308955 1.267425 1.436935 1.661637 1.141402 1.235650 1.710819 2.394464 1.239583 1.676968 1.890201 1.550086 1.690711 1.537331 1.532369 1.683344 2.631880 1.340782 1.721311 1.207640 1.141340 1.246005 1.261751 1.268272 1.203222 1.276666 1.971588 1.204527 1.629449 1.227603 1.367984 1.307537 1.389654 1.253821 1.191594 1.598465 1.258774 1.756982 1.671298 1.493440 1.641093 1.205100 1.164422 1.347439 1.903407 1.114722 1.197897 1.267471 1.681718 1.288330 1.787496 1.298049 1.613530 1.266417 2.056214 1.955843 1.588642 1.408030 1.734230 2.267837 1.954221 2.159215 2.194651 2.081398 1.460208 1.925416 1.457678 1.525485 2.255060 2.312437 2.243214 2.601713 1.483848 1.910457 2.402204 2.606183 2.642409 1.597180 2.857986 2.405860 2.272512 2.257974 3.461108 2.141506 3.075689 2.257706 2.154655 2.689203 2.126860 2.281035 2.904538 2.421580 2.368248 2.442028 2.722056 2.603644 2.866350 2.791378 2.623662 3.166825 2.839811 3.058828 2.629533 2.822187 3.012230 2.872799 2.826272 2.983601 2.943218 2.524022 2.796635 2.775878 2.620750 2.601877 3.389305 2.944735 2.789851 2.801547 2.845612 2.897964 2.969688 2.893837 2.968021 2.939574 3.432318 3.874867 3.585419 16.519269 16.516340 16.579210 34.859303 57.411019 57.406985 57.411877 57.404288 57.404268 57.396544 57.409264 57.378824 57.399528 57.399091 57.390936 57.380752 80.073526 80.070532 80.068867 561.919317 1.084610727603D+03 PT1158.300S 2018-01-23T00:20:33.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl N N N C C C C C C C C C C C C H H H H H H H H H H 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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 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 -100.69997 -14.03597 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0.21435 1.17444 0.81409 0.76799 0.51112 0.87970 0.95933 0.73783 0.15953 0.15789 0.22350 1.17437 0.81407 0.75067 0.54058 0.89958 0.94303 0.77626 -0.01964 0.16393 0.23254 1.17451 0.81397 0.75060 0.65328 0.77362 0.93305 0.82537 -0.05173 -0.03950 0.25575 0.51254 0.26831 0.51255 0.26829 0.51198 0.28329 0.51198 0.28310 0.49954 0.19032 0.51480 0.27593 0.51480 0.27594 0.51600 0.24842 0.51895 0.28611 0.50716 0.20602 0.51723 0.24891 0.51201 0.23313 0.50245 0.22821 0.50244 0.22820 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 Cl N N N 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 -0.060818 -0.421116 -0.047649 -0.554334 -0.329697 -0.439573 0.370924 0.274724 -0.381562 -0.026524 -0.324994 -0.336345 -0.294719 -0.385420 -0.275386 -0.088931 0.219152 0.219165 0.204734 0.204924 0.310149 0.209273 0.209263 0.235584 0.194940 0.286826 0.233858 0.254854 0.269344 0.269354 0.00000 2.31554899e+00 1.11383449e+00 2.60670109e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8855 2.8311 0.0007 6.5310 -119.5747 -95.8212 -103.9276 4.1233 -0.0114 0.0008 -13.1335 10.6200 2.5136 4.1233 -0.0114 0.0008 29.0698 -24.6936 0.0642 68.5098 10.4725 -0.0633 42.7480 -10.7060 0.0288 -0.0039 -8890.5186 -1326.1539 -134.9811 450.3478 -1.0797 142.0083 0.1212 -0.3691 0.0974 -1391.4246 -1201.8121 -269.8736 -0.0147 -0.0968 75.3629 0 -1089.0628771 9.823E-9 9.566E-5 -9.7644529,7.8956771,1.8687757,3.0655575,-0.0085,0.0005694 C01 [X(C12H14Cl1N3)] 2.315549 1.1138345 0.0002607 @ 0.000229677 -0.000067784 -0.000000009 -0.000016682 -0.000002456 0.000006139 0.000018810 -0.000033347 0.000000631 -0.000094891 0.000000125 0.000000402 0.000044679 0.000013694 -0.000000753 -0.000068122 -0.000057283 0.000002709 -0.000015836 0.000059687 -0.000001621 0.000014345 -0.000112137 0.000000483 0.000143378 0.000058231 -0.000001630 -0.000016508 -0.000026970 0.000000069 0.000069648 -0.000006742 0.000000439 -0.000041139 0.000145797 -0.000000386 0.000225241 -0.000059201 0.000000272 -0.000162404 -0.000029449 -0.000000800 0.000294869 -0.000130726 -0.000000229 -0.000657973 0.000204990 -0.000000150 -0.000017729 0.000022003 -0.000018349 -0.000015330 0.000021197 0.000016945 0.000011807 0.000002620 0.000005639 0.000011110 0.000003586 -0.000006928 0.000021717 0.000006286 -0.000003906 -0.000019413 0.000003505 0.000010805 -0.000018971 0.000004369 -0.000010730 0.000011508 -0.000020670 0.000000098 0.000018211 -0.000006606 0.000000405 -0.000007695 -0.000028312 0.000000065 0.000027240 0.000005703 0.000000787 -0.000055494 0.000036703 -0.000000226 0.000033129 -0.000003265 0.000033276 0.000032816 -0.000003548 -0.000033447 221.60149999999993 AuxInfo=1/0/N:6,15,12,11,9,5,14,13,16,8,7,10,1,4,2,3/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2/rA:30ClNN2NCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s7;s4s6;s3s8;s7;s8;s10;s3s11;s12;s1s13s15;s5;s5;s6;s6;s2;s9;s9;s11;s12;s13;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000245076 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H14ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.60149999999993 0 1 AuxInfo=1/0/N:6,15,12,11,9,5,14,13,16,8,7,10,1,4,2,3/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2/rA:30ClNN2NCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s7;s4s6;s3s8;s7;s8;s10;s3s11;s12;s1s13s15;s5;s5;s6;s6;s2;s9;s9;s11;s12;s13;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23744.inp" -scrdir="/scratch/" chk=000245076-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 000245076 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 35 14 14 14 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 14.0030740 14.0030740 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 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 2 2 2 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 (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| 0.000654 0.000105 0.018123 0.005283 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.437484e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1080.6615115905 196 452 196 62 62 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 30 30 30 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 0 221.60149999999993 AuxInfo=1/0/N:6,15,12,11,9,5,14,13,16,8,7,10,1,4,2,3/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2/rA:30ClNN2NCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s7;s4s6;s3s8;s7;s8;s10;s3s11;s12;s1s13s15;s5;s5;s6;s6;s2;s9;s9;s11;s12;s13;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.954104 0.000000 5.189701 4.286892 0.000000 11.702324 5.038829 9.147608 0.000000 8.410101 1.468909 5.243029 3.907915 0.000000 9.230951 2.479834 6.661457 2.560658 1.540842 0.000000 6.111791 1.382213 2.904713 6.340296 2.515927 3.804428 0.000000 4.655506 2.469844 2.505990 7.491502 3.846361 4.931789 1.457132 0.000000 10.747285 3.867893 7.798199 1.469955 2.571841 1.556289 5.075802 6.335232 0.000000 4.127042 3.763755 1.391252 8.797234 5.003496 6.242118 2.487726 1.449178 7.561137 0.000000 6.844594 2.442838 2.460898 6.828208 2.944418 4.458278 1.414272 2.453549 5.425968 2.782445 0.000000 4.096328 2.958558 3.777988 7.611997 4.426066 5.136224 2.545095 1.430075 6.661337 2.475988 3.794096 0.000000 2.787875 4.954858 2.407502 9.977321 6.295209 7.418369 3.801400 2.487156 8.814502 1.433472 4.215781 2.834889 0.000000 6.404342 3.729424 1.350326 8.246502 4.365057 5.873051 2.452612 2.791007 6.835863 2.325825 1.421029 4.217463 3.625027 0.000000 2.794382 4.356885 4.248046 8.929227 5.824844 6.495641 3.821826 2.469727 8.033487 2.858622 4.921271 1.398973 2.463164 5.033662 0.000000 1.826555 5.163359 3.682141 10.011871 6.608029 7.500983 4.285243 2.829152 8.993311 2.440209 5.060400 2.425704 1.389612 4.765329 1.422373 0.000000 8.785787 2.122587 5.268083 4.184822 1.111276 2.180792 2.831118 4.202875 2.802791 5.207088 2.918101 4.934221 6.544694 4.275433 6.306314 6.978181 0.000000 8.785588 2.122421 5.266790 4.185231 1.111248 2.180744 2.830292 4.202341 2.803335 5.206235 2.916495 4.934196 6.544044 4.273823 6.306320 6.977892 1.784789 0.000000 9.081749 2.727654 6.913089 2.810446 2.181313 1.109594 4.054580 5.012239 2.184166 6.369301 4.866036 5.029887 7.451809 6.239327 6.328150 7.412220 2.533289 3.099291 0.000000 9.082377 2.728024 6.912397 2.810568 2.181283 1.109568 4.054394 5.012390 2.184232 6.369098 4.865168 5.030703 7.451846 6.238342 6.329037 7.412716 3.099302 2.532776 1.786984 0.000000 6.698517 1.018402 4.869461 5.018040 2.133832 2.538254 2.078225 2.650531 4.077568 4.082570 3.354641 2.602194 5.065662 4.529563 3.957931 4.994077 2.869450 2.870468 2.529882 2.531907 0.000000 11.039413 4.154337 7.808184 2.098279 2.794171 2.185804 5.232679 6.552130 1.107493 7.691264 5.404153 7.004823 8.988795 6.771520 8.385048 9.263956 3.122424 2.567172 3.095792 2.533163 4.502221 0.000000 11.038772 4.153985 7.808647 2.098289 2.794096 2.185791 5.232692 6.551885 1.107494 7.691291 5.404792 7.004125 8.988626 6.772277 8.384266 9.263432 2.566482 3.123211 2.533093 3.095821 4.500999 1.772417 0.000000 7.933206 2.718579 3.418735 6.301804 2.627928 4.158279 2.189939 3.462977 4.846663 3.872620 1.092477 4.718984 5.305314 2.172103 5.927328 6.141806 2.406107 2.404145 4.694882 4.693743 3.730325 4.721819 4.722811 0.000000 4.930836 2.683257 4.699334 6.827450 4.063807 4.466778 2.818115 2.206994 6.021790 3.483138 4.212321 1.096870 3.931048 4.921919 2.136616 3.407567 4.682692 4.682966 4.266806 4.268084 1.985698 6.451901 6.450962 4.974317 0.000000 2.956493 5.898011 2.586715 10.936630 7.171627 8.376549 4.655766 3.464695 9.724124 2.169678 4.813076 3.927200 1.092548 3.930547 3.464937 2.182123 7.348809 7.348005 8.444168 8.444014 6.093783 9.849680 9.849667 5.869314 5.023527 0.000000 7.266315 4.614695 2.076686 8.780429 5.007253 6.546632 3.440630 3.888211 7.329259 3.309339 2.176831 5.314038 4.482172 1.097239 6.094130 5.718615 4.782039 4.780208 6.980142 6.978868 5.489753 7.169485 7.170574 2.483832 6.009637 4.582581 0.000000 2.912298 5.030328 5.340629 9.236984 6.470307 6.929231 4.717210 3.464491 8.485219 3.951753 5.911126 2.175643 3.445023 6.109388 1.093284 2.188045 7.010504 7.010740 6.665523 6.666748 4.445624 8.900667 8.899649 6.876991 2.466465 4.361568 7.177402 0.000000 11.780729 5.313705 9.471671 1.023154 4.309073 2.906642 6.638224 7.710999 2.118651 9.047958 7.216729 7.727107 10.175523 8.629516 9.002326 10.133539 4.472189 4.800184 2.749877 3.256515 5.185458 2.992200 2.436350 6.756061 6.890590 11.157281 9.208201 9.242768 0.000000 11.781378 5.314019 9.471339 1.023153 4.309152 2.906704 6.638257 7.711253 2.118657 9.047984 7.216294 7.727785 10.175722 8.628969 9.003100 10.134065 4.799856 4.472429 3.256487 2.750093 5.186545 2.436308 2.992206 6.755406 6.891513 11.157343 9.207399 9.243792 1.702524 0.000000 C12H14ClN3 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 0 221.60149999999993 AuxInfo=1/0/N:6,15,12,11,9,5,14,13,16,8,7,10,1,4,2,3/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2/rA:30ClNN2NCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s7;s4s6;s3s8;s7;s8;s10;s3s11;s12;s1s13s15;s5;s5;s6;s6;s2;s9;s9;s11;s12;s13;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0166975 0.1723972 0.1479428 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= 8256 NPrTT= 41418 LenC2= 7113 LenP2D= 23246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.16D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 188 188 188 188 188 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1088.79986573825 -1088.85350978474 -0.053644046485 -1088.99812141388 -0.144611629144 -1088.38237215532 0.615749258559 -1088.98040841662 -0.598036261296 -1089.06247804480 -0.082069628185 -1089.06277009423 -0.000292049427 -1089.06285496071 -0.000084866481 -1089.06286549040 -0.000010529686 -1089.06289886037 -0.000033369976 -1089.06289890650 -0.000000046122 -1089.06289902611 -0.000000119609 -1089.06289926472 -0.000000238614 -1089.06289928431 -0.000000019591 -1089.06289928556 -0.000000001245 -1089.06289928578 -0.000000000227 -1089.06289928579 -0.000000000008 -1089.06289928577 0.000000000019 -1089.06289929 18 1.084610776373e+03 -4.716470457192e+03 1.462135269943e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202022. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.93D-15 1.08D-09 XBig12= 5.50D+02 1.39D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.93D-15 1.08D-09 XBig12= 1.68D+02 1.93D+00. 90 vectors produced by pass 2 Test12= 8.93D-15 1.08D-09 XBig12= 9.15D-01 1.46D-01. 90 vectors produced by pass 3 Test12= 8.93D-15 1.08D-09 XBig12= 8.85D-04 4.24D-03. 65 vectors produced by pass 4 Test12= 8.93D-15 1.08D-09 XBig12= 1.88D-07 3.91D-05. 12 vectors produced by pass 5 Test12= 8.93D-15 1.08D-09 XBig12= 1.82D-11 3.98D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.08D-09 XBig12= 2.98D-15 6.45D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 439 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.230 -16.932 178.488 -0.024 0.007 79.598 436.883 -26.568 385.689 -0.050 0.004 126.330 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1579.400S 2018-01-23T00:27:17.000+01:00 -100.69997 -14.03596 -13.98391 -13.98370 -9.96972 -9.96835 -9.95247 -9.94612 -9.93822 -9.93299 -9.92993 -9.92822 -9.92460 -9.91719 -9.91411 -9.90619 -9.17897 -7.00471 -6.99106 -6.99066 -0.88275 -0.85486 -0.81146 -0.80409 -0.75902 -0.73421 -0.69923 -0.68371 -0.67250 -0.62020 -0.59111 -0.56954 -0.55653 -0.54909 -0.50087 -0.47870 -0.47033 -0.46508 -0.43888 -0.43397 -0.41988 -0.40721 -0.39996 -0.39743 -0.38096 -0.38023 -0.36916 -0.36250 -0.36105 -0.33681 -0.32981 -0.32920 -0.31825 -0.31318 -0.29805 -0.27864 -0.26615 -0.23602 -0.22123 -0.19872 -0.18724 -0.18683 -0.07765 -0.05130 -0.01508 -0.01370 0.03337 0.03964 0.04803 0.07039 0.08971 0.09862 0.10953 0.11236 0.12020 0.12757 0.13218 0.14391 0.15072 0.15748 0.16011 0.16859 0.17789 0.17943 0.18369 0.19055 0.20605 0.20935 0.22158 0.23626 0.24280 0.24772 0.25740 0.26233 0.27289 0.27579 0.28527 0.29082 0.29788 0.29925 0.31881 0.32553 0.33031 0.33241 0.33815 0.34722 0.34855 0.35594 0.36127 0.36916 0.38289 0.38538 0.39976 0.40510 0.40659 0.40925 0.42330 0.42438 0.43092 0.44726 0.45315 0.47570 0.48153 0.49113 0.52330 0.53253 0.53609 0.54666 0.55478 0.58674 0.61347 0.61896 0.62857 0.63087 0.64934 0.65920 0.67207 0.67754 0.68792 0.70127 0.73076 0.74744 0.77477 0.80310 0.81882 0.84758 0.86269 0.92059 0.92333 0.92852 0.94421 0.95342 0.95474 0.95996 0.97192 0.98978 1.01005 1.02486 1.02856 1.03856 1.07547 1.09866 1.11454 1.12312 1.14424 1.15900 1.16514 1.22696 1.25367 1.28882 1.32148 1.39567 1.41901 1.44121 1.49045 1.53048 5.87798 5.91191 5.91347 8.81004 22.26011 22.46842 22.48917 22.53813 22.57094 22.57994 22.61207 22.63859 22.67554 22.69842 22.72329 22.77598 31.45550 31.52190 31.56365 217.71144 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 Cl N N N 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 -0.060794 -0.421071 -0.047581 -0.554387 -0.329655 -0.439605 0.370890 0.274659 -0.381445 -0.026710 -0.324898 -0.336326 -0.294685 -0.385448 -0.275390 -0.088912 0.219150 0.219162 0.204727 0.204917 0.310140 0.209245 0.209235 0.235588 0.194953 0.286823 0.233855 0.254856 0.269349 0.269359 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 Cl N N N C C C C C C C C C C C C -0.060794 -0.110932 -0.047581 -0.015679 0.108657 -0.029961 0.370890 0.274659 0.037035 -0.026710 -0.089309 -0.141373 -0.007863 -0.151593 -0.020534 -0.088912 0.00000 -2.26151279e+00 -1.21959959e+00 2.59980403e-04 2.51229911e+02 -1.69320502e+01 1.78487777e+02 -2.39463872e-02 6.52595984e-03 7.95983027e+01 -8.0578 -4.0171 -0.0016 -0.0010 0.0010 2.0851 28.5205 42.5062 54.3813 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 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 28.1764 42.1935 54.3733 73.3585 110.3618 124.0589 150.8984 162.5655 216.7751 230.4562 244.5432 266.3245 280.6517 333.7839 347.5710 389.1909 428.5451 434.8733 500.1847 502.1582 518.4874 546.7553 576.9904 615.5053 641.6332 643.1578 744.3535 746.7424 758.9136 806.5254 819.4200 833.0336 847.4574 866.8499 896.7811 930.5737 950.3404 992.5152 996.4284 1032.0305 1056.9927 1062.7789 1090.9968 1103.0558 1141.6560 1163.1309 1171.5483 1208.4643 1243.4417 1258.5575 1264.3348 1285.7909 1312.8342 1329.9363 1334.3973 1346.8234 1357.6368 1377.1572 1391.6709 1416.6170 1440.0444 1458.1673 1468.2162 1471.5717 1497.5106 1532.1961 1560.3370 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