Gaussian 09 GINC-KIMIK2125 CBGUSER 000040484 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 463.2053999999998 0 1 AuxInfo=1/0/N:21,19,20,11,10,15,14,12,13,17,16,18,8,9,4,3,1,2,6,5,7/E:(2,3)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3H/rB:;;;;;;;;;s10;s1s10;s2s10;s3s11;s4s11;s5s13;s6s12;s7s16s17;s8s15;s9s14;s19s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10915.inp" -scrdir="/scratch/" chk=000040484.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000040484 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 7 8 9 10 10 10 11 11 12 13 14 15 16 17 19 20 21 12 13 14 15 16 17 18 19 20 11 12 13 14 15 17 16 20 19 18 18 21 21 22 1.7438 1.7439 1.7412 1.7411 1.7434 1.7435 1.7438 1.7306 1.7307 1.4569 1.3952 1.3953 1.395 1.3949 1.3948 1.3949 1.3949 1.395 1.3949 1.395 1.3947 1.3949 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 11 11 12 10 10 14 1 1 10 2 2 10 3 3 11 4 4 11 5 5 13 6 6 12 7 7 16 8 8 15 9 9 14 19 19 20 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 13 13 14 15 15 10 17 17 10 16 16 11 20 20 11 19 19 13 18 18 12 18 18 16 17 17 15 21 21 14 21 21 20 22 22 120.0245 120.0257 119.9498 119.9886 120.0153 119.9961 119.5599 120.4196 120.0205 119.5476 120.4224 120.03 120.1665 119.8372 119.9963 120.1271 119.8735 119.9994 119.9177 120.0835 119.9989 119.911 120.077 120.0119 120.0004 120.0105 119.989 122.6078 117.3871 120.0051 122.6413 117.3511 120.0076 119.9955 120.0019 120.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 13 11 11 13 13 11 11 12 12 10 10 15 15 10 10 14 14 1 1 10 10 2 2 10 10 3 3 11 11 4 4 11 11 5 5 13 13 6 6 12 12 8 8 15 15 9 9 14 14 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 20 20 20 20 19 19 19 19 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 14 15 14 15 1 17 1 17 2 16 2 16 3 20 3 20 4 19 4 19 6 18 6 18 5 18 5 18 9 21 9 21 8 21 8 21 7 17 7 17 7 16 7 16 20 22 20 22 19 22 19 22 -90.0093 90.0049 90.0046 -89.9813 -0.0624 -179.9718 179.9238 0.0143 0.0394 179.9861 -179.9468 -0.0001 0.031 -179.986 -179.9832 -0.0002 0.0003 179.9858 -179.9856 0.0 0.1234 -179.9325 -179.9679 -0.0238 -0.0416 179.9415 -179.9878 -0.0047 -0.0183 179.988 179.9986 0.0049 0.0493 179.981 -179.9363 -0.0046 -0.071 179.9783 179.9459 -0.0048 0.0124 179.9631 -179.9317 0.0191 179.9446 -0.0513 0.0093 -179.9866 179.9965 -0.0076 -0.0095 179.9864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 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= 13530 NPrTT= 62563 LenC2= 10270 LenP2D= 29663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.76D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01336 0.01893 0.01898 0.02152 0.02154 0.02155 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.16000 0.18763 0.24280 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25014 0.25191 0.26850 0.31090 0.31103 0.31133 0.31256 0.31293 0.31362 0.32061 0.32441 0.35046 0.38157 0.42624 0.42700 0.42701 0.42787 0.46427 0.46433 0.46466 0.46471 0.46477 0.46490 0.46574 0.52970 RFO step: Lambda=-4.79937266D-05 EMin= 1.33607413D-02 1 2 3 0.00159267 0.00000390 0.00000000 0.00000222 0.00000073 0.00000073 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.39816 3.39822 3.40166 3.40164 3.39241 3.39246 3.39015 3.39952 3.39955 2.83503 2.67600 2.67597 2.68044 2.68039 2.67250 2.67253 2.67117 2.67121 2.67686 2.67687 2.65969 2.65972 2.06624 2.10881 2.10881 2.06556 2.10471 2.10479 2.07369 2.07359 2.09311 2.11649 2.07356 2.09311 2.11651 2.07962 2.10076 2.10281 2.07958 2.10080 2.10281 2.09999 2.09668 2.08652 2.09993 2.09671 2.08654 2.09418 2.09425 2.09476 2.11917 2.06674 2.09727 2.11921 2.06670 2.09727 2.09252 2.09534 2.09532 -1.57013 1.57145 1.57140 -1.57020 0.00004 3.14123 -3.14149 -0.00030 0.00004 -3.14140 3.14158 0.00013 -0.00011 3.14144 3.14149 -0.00014 -0.00019 3.14144 3.14139 -0.00017 -0.00024 3.14144 -3.14143 0.00026 0.00021 -3.14136 -3.14153 0.00009 0.00033 -3.14136 -3.14122 0.00028 0.00024 -3.14121 -3.14138 0.00035 0.00001 3.14148 3.14158 -0.00014 -0.00006 -3.14153 3.14144 -0.00003 3.14151 -0.00011 -0.00022 3.14134 3.14140 -0.00016 -0.00009 3.14153 0.00125 0.00123 0.00089 0.00090 0.00021 0.00020 0.00042 0.00147 0.00146 -0.00165 -0.00082 -0.00081 -0.00048 -0.00047 -0.00106 -0.00107 -0.00137 -0.00138 -0.00087 -0.00088 -0.00042 -0.00042 -0.00039 0.00031 0.00032 -0.00063 0.00035 0.00035 -0.00070 -0.00058 0.00012 0.00046 -0.00057 0.00011 0.00046 -0.00041 0.00015 0.00026 -0.00040 0.00014 0.00026 0.00026 -0.00011 -0.00015 0.00028 -0.00013 -0.00015 0.00001 -0.00001 0.00001 -0.00021 -0.00044 0.00065 -0.00022 -0.00044 0.00065 -0.00113 0.00057 0.00057 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00001 0.00000 0.00000 -0.00001 0.00000 -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 0.00000 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 0.00583 0.00582 0.00588 0.00589 0.00451 0.00449 0.00466 0.00668 0.00667 0.00102 -0.00020 -0.00020 -0.00020 -0.00020 -0.00113 -0.00112 -0.00079 -0.00080 -0.00068 -0.00067 -0.00082 -0.00084 0.00040 0.00114 0.00113 -0.00227 0.00105 0.00100 -0.00205 -0.00043 -0.00114 0.00157 -0.00044 -0.00112 0.00155 -0.00130 0.00056 0.00074 -0.00128 0.00054 0.00074 0.00034 0.00007 -0.00041 0.00032 0.00011 -0.00043 -0.00001 0.00001 -0.00001 -0.00193 0.00044 0.00149 -0.00197 0.00049 0.00149 -0.00241 0.00121 0.00120 0.00013 0.00009 0.00009 0.00006 0.00014 -0.00008 0.00018 -0.00004 -0.00008 0.00004 -0.00012 0.00000 -0.00009 -0.00005 -0.00006 -0.00002 -0.00002 0.00001 -0.00005 -0.00002 -0.00030 -0.00017 -0.00007 0.00006 0.00011 0.00014 -0.00001 0.00001 0.00009 0.00007 0.00005 0.00003 -0.00007 0.00008 -0.00011 0.00005 0.00016 0.00003 0.00014 0.00001 -0.00004 0.00009 -0.00017 -0.00004 0.00011 0.00010 -0.00004 -0.00006 -0.00002 -0.00001 0.00000 0.00002 0.00090 0.00087 -0.00043 -0.00042 -0.00198 -0.00200 -0.00134 0.00107 0.00107 -0.00523 -0.00148 -0.00146 -0.00060 -0.00057 -0.00130 -0.00134 -0.00242 -0.00245 -0.00116 -0.00120 0.00000 0.00000 -0.00158 0.00066 0.00069 -0.00135 0.00096 0.00096 -0.00192 -0.00258 0.00146 0.00111 -0.00253 0.00140 0.00112 -0.00105 0.00033 0.00072 -0.00102 0.00030 0.00072 0.00103 -0.00058 -0.00045 0.00115 -0.00070 -0.00045 0.00006 -0.00007 0.00002 0.00030 -0.00238 0.00208 0.00031 -0.00239 0.00208 -0.00368 0.00183 0.00185 0.00007 0.00010 0.00011 0.00014 -0.00021 0.00050 -0.00025 0.00046 0.00009 -0.00022 0.00013 -0.00018 -0.00003 0.00008 -0.00006 0.00005 0.00006 0.00000 0.00009 0.00004 0.00055 0.00030 -0.00017 -0.00042 -0.00026 -0.00045 0.00005 -0.00014 -0.00004 0.00008 -0.00015 -0.00003 0.00015 -0.00019 0.00020 -0.00013 -0.00022 -0.00001 -0.00002 0.00019 0.00004 -0.00017 0.00030 0.00009 -0.00018 -0.00013 0.00014 0.00019 0.00005 0.00001 -0.00006 -0.00011 0.00673 0.00669 0.00545 0.00547 0.00253 0.00249 0.00331 0.00775 0.00773 -0.00420 -0.00168 -0.00166 -0.00080 -0.00076 -0.00242 -0.00246 -0.00321 -0.00324 -0.00184 -0.00188 -0.00082 -0.00084 -0.00118 0.00180 0.00182 -0.00362 0.00201 0.00196 -0.00398 -0.00301 0.00032 0.00268 -0.00296 0.00028 0.00268 -0.00235 0.00089 0.00146 -0.00230 0.00083 0.00146 0.00138 -0.00051 -0.00087 0.00147 -0.00059 -0.00088 0.00005 -0.00006 0.00001 -0.00163 -0.00194 0.00357 -0.00166 -0.00190 0.00357 -0.00609 0.00303 0.00305 0.00020 0.00020 0.00020 0.00020 -0.00006 0.00043 -0.00007 0.00042 0.00001 -0.00018 0.00001 -0.00017 -0.00012 0.00003 -0.00012 0.00002 0.00004 0.00002 0.00004 0.00002 0.00026 0.00013 -0.00024 -0.00036 -0.00014 -0.00032 0.00004 -0.00013 0.00005 0.00015 -0.00010 0.00000 0.00007 -0.00010 0.00010 -0.00008 -0.00006 0.00002 0.00011 0.00019 0.00000 -0.00008 0.00013 0.00005 -0.00007 -0.00004 0.00010 0.00013 0.00003 0.00000 -0.00006 -0.00009 3.40489 3.40491 3.40712 3.40711 3.39494 3.39495 3.39346 3.40728 3.40728 2.83082 2.67432 2.67431 2.67964 2.67963 2.67008 2.67007 2.66796 2.66797 2.67501 2.67499 2.65887 2.65888 2.06506 2.11062 2.11063 2.06194 2.10672 2.10675 2.06972 2.07058 2.09343 2.11917 2.07060 2.09340 2.11919 2.07728 2.10164 2.10427 2.07728 2.10163 2.10427 2.10137 2.09617 2.08565 2.10140 2.09613 2.08566 2.09423 2.09419 2.09477 2.11754 2.06480 2.10084 2.11755 2.06480 2.10084 2.08644 2.09838 2.09837 -1.56993 1.57165 1.57160 -1.57001 -0.00002 -3.14153 -3.14156 0.00012 0.00005 -3.14158 3.14158 -0.00005 -0.00023 3.14146 3.14137 -0.00012 -0.00015 3.14145 3.14143 -0.00015 0.00001 3.14157 3.14152 -0.00011 0.00007 3.14151 -3.14148 -0.00004 0.00038 -3.14122 -3.14132 0.00027 0.00031 -3.14131 -3.14129 0.00027 -0.00005 3.14150 -3.14149 0.00006 -0.00006 3.14158 3.14157 0.00002 3.14144 -0.00015 -0.00012 3.14148 3.14144 -0.00016 -0.00015 3.14144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001653 0.000505 0.004922 0.001593 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.634844e-05 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 1 2 3 4 5 6 7 8 9 10 10 10 11 11 12 13 14 15 16 17 19 20 21 12 13 14 15 16 17 18 19 20 11 12 13 14 15 17 16 20 19 18 18 21 21 22 1.7982 1.7983 1.8001 1.8001 1.7952 1.7952 1.794 1.799 1.799 1.5002 1.4161 1.4161 1.4184 1.4184 1.4142 1.4142 1.4135 1.4135 1.4165 1.4165 1.4074 1.4075 1.0934 -DE/DX = 0.0012|-DE/DX = 0.0012|-DE/DX = 0.0009|-DE/DX = 0.0009|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0015|-DE/DX = 0.0015|-DE/DX = -0.0017|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0011|-DE/DX = -0.0011|-DE/DX = -0.0014|-DE/DX = -0.0014|-DE/DX = -0.0009|-DE/DX = -0.0009|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004 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 11 11 12 10 10 14 1 1 10 2 2 10 3 3 11 4 4 11 5 5 13 6 6 12 7 7 16 8 8 15 9 9 14 19 19 20 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 13 13 14 15 15 10 17 17 10 16 16 11 20 20 11 19 19 13 18 18 12 18 18 16 17 17 15 21 21 14 21 21 20 22 22 120.8262 120.8261 118.3477 120.5907 120.5955 118.8137 118.8079 119.9262 121.2659 118.8064 119.9265 121.2671 119.1537 120.3645 120.4819 119.1512 120.3668 120.482 120.3207 120.1307 119.5486 120.3173 120.1329 119.5498 119.9877 119.9914 120.0209 121.4197 118.4156 120.1647 121.4218 118.4133 120.1649 119.8928 120.0544 120.0528 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = -0.0011|-DE/DX = 0.0006|-DE/DX = 0.0006 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 12 12 13 13 11 11 13 13 11 11 12 12 10 10 15 15 10 10 14 14 1 1 10 10 2 2 10 10 3 3 11 11 4 4 11 11 5 5 13 13 6 6 12 12 8 8 15 15 9 9 14 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 20 20 20 20 19 19 19 19 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 14 15 14 15 1 17 1 17 2 16 2 16 3 20 3 20 4 19 4 19 6 18 6 18 5 18 5 18 9 21 9 21 8 21 8 21 7 17 7 17 7 16 7 16 20 22 20 22 19 22 19 -89.9618 90.0376 90.0346 -89.966 0.0024 -180.0207 -179.9941 -0.0171 0.0025 -179.9892 179.999 0.0072 -0.0063 179.9911 179.9943 -0.0083 -0.0108 179.9911 179.9886 -0.0096 -0.0139 179.9913 180.0094 0.0146 0.0122 180.0134 -179.9961 0.005 0.0189 -179.9867 -179.9785 0.0158 0.0138 -179.9781 -179.9881 0.02 0.0004 179.9934 -180.0007 -0.0077 -0.0037 180.0033 179.9911 -0.0019 179.9954 -0.0064 -0.0124 179.9858 179.9891 -0.0091 -0.0054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 463.2053999999998 AuxInfo=1/0/N:21,19,20,11,10,15,14,12,13,17,16,18,8,9,4,3,1,2,6,5,7/E:(2,3)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3H/rB:;;;;;;;;;s10;s1s10;s2s10;s3s11;s4s11;s5s13;s6s12;s7s16s17;s8s15;s9s14;s19s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.423548 0.000000 3.995902 3.996340 0.000000 3.993690 3.993229 5.436263 0.000000 6.276994 3.147510 5.732079 5.730443 0.000000 3.147108 6.276980 5.730877 5.731270 5.438323 0.000000 5.442836 5.442943 6.425268 6.425517 3.140737 3.140941 0.000000 5.738599 5.736267 6.260170 3.195230 8.361101 8.362888 9.402740 0.000000 5.739646 5.738669 3.195140 6.260078 8.362358 8.362272 9.402472 5.330859 0.000000 2.718062 2.718073 3.007993 3.007500 4.021267 4.021109 4.534400 5.215018 5.215192 0.000000 2.995380 2.995224 2.723724 2.723055 5.188951 5.188812 5.991300 4.032047 4.032387 1.456900 0.000000 1.743757 4.018034 3.576543 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255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.74148 -100.74146 -100.74075 -100.73885 -100.73883 -100.73831 -100.73830 -100.73582 -100.73582 -10.01080 -10.00743 -10.00739 -10.00695 -10.00693 -10.00187 -10.00185 -9.99932 -9.99931 -9.97353 -9.97264 -9.95519 -9.22163 -9.22161 -9.22083 -9.21902 -9.21900 -9.21859 -9.21858 -9.21642 -9.21640 -7.04761 -7.04760 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S 0.74384 1.22400 0.97500 1.00897 1.09615 0.92307 1.79832 1.78742 1.80222 0.22708 0.22802 0.22714 0.87410 0.73459 0.91881 0.80379 0.61039 0.93535 0.74384 1.22400 0.97500 1.00898 1.09614 0.92310 1.79830 1.78742 1.80222 0.22708 0.22802 0.22714 0.87395 0.73467 0.91882 0.80368 0.61061 0.93543 0.74383 1.22401 0.97492 1.00908 1.09460 0.92394 1.79862 1.80222 1.78726 0.22707 0.22717 0.22802 0.87768 0.91848 0.73257 0.81574 0.93706 0.60944 0.74383 1.22401 0.97492 1.00908 1.09460 0.92394 1.79861 1.80222 1.78727 0.22708 0.22717 0.22802 0.87750 0.91849 0.73278 0.81548 0.93703 0.60962 0.74384 1.22400 0.97494 1.00922 1.09681 0.91573 1.79877 1.78692 1.80226 0.22706 0.22815 0.22739 0.87991 0.72740 0.91685 0.80871 0.60119 0.94674 0.74384 1.22400 0.97494 1.00922 1.09680 0.91575 1.79876 1.78692 1.80226 0.22706 0.22815 0.22739 0.87983 0.72746 0.91685 0.80864 0.60133 0.94676 0.74384 1.22400 0.97496 1.00924 1.09772 0.91298 1.78103 1.80459 1.80223 0.22872 0.22648 0.22738 0.65140 0.95525 0.91666 0.49418 0.90750 0.94538 0.74383 1.22402 0.97471 1.00946 1.09373 0.92009 1.79710 1.80235 1.78893 0.22725 0.22741 0.22782 0.85792 0.91772 0.75458 0.79503 0.95104 0.63682 0.74383 1.22402 0.97471 1.00946 1.09373 0.92009 1.79708 1.80235 1.78894 0.22725 0.22741 0.22782 0.85774 0.91773 0.75472 0.79482 0.95107 0.63705 1.17422 0.81374 0.74819 0.32087 0.91452 0.90711 0.83052 -0.13292 -0.45946 0.22592 1.17422 0.81374 0.74859 0.32221 0.91310 0.82841 0.90911 -0.13846 0.23182 -0.40443 1.17431 0.81377 0.73398 0.71609 0.90270 0.84275 0.85995 0.06167 0.02517 0.24060 1.17431 0.81377 0.73397 0.71627 0.90259 0.84271 0.85993 0.06157 0.02516 0.24061 1.17431 0.81376 0.73448 0.71982 0.90456 0.86279 0.84015 0.01278 0.24101 0.02001 1.17431 0.81376 0.73448 0.71988 0.90459 0.86278 0.84016 0.01242 0.24106 0.02034 1.17429 0.81387 0.73432 0.64841 0.90579 0.83630 0.87051 -0.04636 -0.06817 0.23449 1.17429 0.81387 0.73432 0.64844 0.90576 0.83629 0.87052 -0.04659 -0.06818 0.23448 1.17429 0.81387 0.73279 0.68962 0.80653 0.93657 0.86626 -0.04960 -0.06386 0.23236 1.17431 0.81388 0.74279 0.62844 0.90589 0.85286 0.85167 -0.08058 0.24204 -0.00288 1.17431 0.81388 0.74279 0.62847 0.90592 0.85284 0.85157 -0.08097 0.24206 -0.00259 1.17432 0.81397 0.75054 0.52621 0.95877 0.78811 0.89172 0.17066 0.20156 -0.05496 0.50835 0.20322 -1.0941 -0.0002 -0.0006 1.0941 -174.5225 -181.2390 -183.2104 -0.0004 0.0029 -0.0355 5.1348 -1.5817 -3.5531 -0.0004 0.0029 -0.0355 -94.1401 0.0243 0.0083 -17.9780 -0.0154 0.0189 -7.5085 0.0037 -0.0075 0.1987 -8327.7687 -2490.7600 -2484.8535 -0.0793 0.0357 -0.0953 -1.9883 -0.0350 1.4413 -1854.9882 -1875.2486 -859.6794 -0.4476 0.0140 -0.0004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 463.2053999999998 AuxInfo=1/0/N:21,19,20,11,10,15,14,12,13,17,16,18,8,9,4,3,1,2,6,5,7/E:(2,3)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3H/rB:;;;;;;;;;s10;s1s10;s2s10;s3s11;s4s11;s5s13;s6s12;s7s16s17;s8s15;s9s14;s19s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.535109 0.000000 4.078738 4.080963 0.000000 4.081004 4.078938 5.551753 0.000000 6.416108 3.217668 5.863189 5.862034 0.000000 3.217551 6.416139 5.861392 5.863645 5.566942 0.000000 5.562640 5.562624 6.571615 6.572475 3.214333 3.214510 0.000000 5.877311 5.875090 6.417846 3.261387 8.557432 8.559032 9.620521 0.000000 5.874919 5.877300 3.261375 6.417841 8.558775 8.556923 9.619927 5.503146 0.000000 2.773629 2.773624 3.071662 3.071677 4.117495 4.117483 4.641870 5.339964 5.339945 0.000000 3.064872 3.064835 2.782073 2.782004 5.320561 5.320537 6.142102 4.127246 4.127284 1.500232 0.000000 1.798230 4.085991 3.653063 3.654174 4.617906 2.790337 4.100693 6.096559 6.095540 1.416076 2.536384 0.000000 4.085970 1.798262 3.654113 3.653208 2.790373 4.617905 4.100657 6.095657 6.096535 1.416060 2.536370 2.432030 0.000000 3.647164 3.648342 1.800083 4.098447 6.072097 6.071245 6.971547 4.617794 2.808149 2.535448 1.418429 3.414186 3.414726 0.000000 3.648456 3.647209 4.098479 1.800069 6.071535 6.072320 6.971928 2.808126 4.617803 2.535487 1.418404 3.414809 3.414253 2.441954 0.000000 4.620938 2.787714 4.598896 4.598493 1.795188 4.108880 2.786623 7.360806 7.361337 2.466611 3.841272 2.822723 1.414241 4.692938 4.692736 0.000000 2.787670 4.620946 4.597914 4.599379 4.108840 1.795211 2.786680 7.361622 7.360413 2.466599 3.841263 1.414228 2.822699 4.692470 4.693181 2.453769 0.000000 4.104642 4.104669 5.003278 5.004007 2.789668 2.789724 1.793991 7.918057 7.917589 2.847879 4.348111 2.445937 2.445927 5.214779 5.215112 1.416531 1.416539 0.000000 4.589914 4.588675 4.619268 2.794815 7.328972 7.329756 8.366854 1.798951 4.079758 3.834345 2.458475 4.688961 4.688456 2.819189 1.413545 6.028625 6.029047 6.597128 0.000000 4.588648 4.589789 2.794779 4.619252 7.329564 7.328707 8.366518 4.079773 1.798963 3.834304 2.458477 4.688394 4.688881 1.413524 2.819187 6.028842 6.028400 6.596847 2.436468 0.000000 4.994078 4.994064 4.105876 4.105883 7.882500 7.882436 8.982389 2.761675 2.761665 4.340519 2.840286 5.210051 5.210059 2.445077 2.445079 6.595482 6.595459 7.188398 1.407449 1.407464 0.000000 5.935209 5.935267 4.966836 4.966875 8.913858 8.913740 10.075794 2.882114 2.882052 5.433924 3.933692 6.278431 6.278470 3.436048 3.436064 7.672512 7.672464 8.281803 2.172071 2.172067 1.093405 0.000000 0.2207898 0.1009669 0.1007756 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= 259 259 259 259 259 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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= 13530 NPrTT= 62563 LenC2= 10130 LenP2D= 29250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.33D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 255 256 259 259 259 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -4596.75284469045 -4596.76993161205 -0.017086921594 -4596.84381515391 -0.073883541856 -4596.78277125233 0.061043901571 -4596.96595739581 -0.183186143477 -4596.98463783149 -0.018680435676 -4596.98630871913 -0.001670887646 -4596.98650036218 -0.000191643045 -4596.98651000774 -0.000009645557 -4596.98691552750 -0.000405519764 -4596.98691613689 -0.000000609387 -4596.98691558649 0.000000550401 -4596.98691647486 -0.000000888374 -4596.98691648934 -0.000000014485 -4596.98691649043 -0.000000001090 -4596.98691649076 -0.000000000322 -4596.98691649056 0.000000000198 -4596.98691649067 -0.000000000115 -4596.98691649 18 4.584766636454e+03 -1.718110827588e+04 4.858431502281e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769643. IVT= 264538 IEndB= 264538 NGot= 4160749568 MDV= 3341554346 LenX= 3341554346 LenY= 3341473249 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.30437321e-01 -7.49219414e-05 -2.36970124e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 -0.013925399 0.022380514 -0.000391527 -0.013867129 -0.022318063 0.000424507 0.016008806 0.000452449 0.024715333 0.015963142 -0.000457833 -0.024789469 0.013723883 -0.022995121 0.000424742 0.013738615 0.022966155 -0.000437091 0.025443480 0.000012958 -0.000010454 -0.017062311 -0.000584766 -0.031149254 -0.016997089 0.000585490 0.031136474 0.001758233 -0.000009555 0.000005824 -0.002707759 -0.000003292 0.000094661 0.007817479 -0.010863221 0.000098840 0.007808699 0.010793387 -0.000239548 -0.010981383 -0.000084570 -0.005796573 -0.010959644 0.000118726 0.005869129 -0.003103771 0.000294668 -0.000020271 -0.002946441 -0.000292194 0.000086310 -0.004766710 0.000035598 0.000044869 0.001521234 0.000297176 0.018189916 0.001308469 -0.000346726 -0.018310361 -0.004765173 0.000019495 0.000050847 -0.003009230 -0.000001275 0.000003096 0.031149254 0.011769996 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -4597.00614670557 -4597.00656548034 -0.000418774777 -4597.00646717911 0.000098301231 -4597.00664320678 -0.000176027670 -4597.00664556111 -0.000002354328 -4597.00664627254 -0.000000711433 -4597.00709043831 -0.000444165763 -4597.00709103684 -0.000000598533 -4597.00709026977 0.000000767068 -4597.00709119867 -0.000000928900 -4597.00709121078 -0.000000012113 -4597.00709121185 -0.000000001067 -4597.00709121207 -0.000000000214 -4597.00709121211 -0.000000000048 -4597.00709121213 -0.000000000018 -4597.00709121 15 4.583216878245e+03 -1.703907162743e+04 4.788322280186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769643. IVT= 264538 IEndB= 264538 NGot= 4160749568 MDV= 3341554346 LenX= 3341554346 LenY= 3341473249 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= 40470 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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-0.112625 -0.091239 -0.091207 -0.225528 0.289257 0.00000 -4.50321768e-01 5.48717875e-05 5.57007287e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1446 0.0001 0.0000 1.1446 -174.3184 -182.2738 -184.5295 -0.0013 -0.0008 -0.0436 6.0555 -1.8999 -4.1556 -0.0013 -0.0008 -0.0436 -100.8093 0.0064 -0.0200 -18.0557 0.0029 -0.0044 -8.0633 0.0023 -0.0051 0.1889 -8703.0954 -2589.4705 -2602.7416 0.1332 -0.2505 0.1815 -3.0457 -0.2486 0.9618 -1938.7493 -1970.0056 -901.1145 -0.8809 -0.0805 0.0557 0 -4597.0070912 5.697E-9 0.001147 4.502133,-1.4125364,-3.0895966,-0.0009669,-0.0005717,-0.0323854 C01 [X(C12H1Cl9)] -0.4503218 0.0000549 0.0000056 @ -0.000807188 0.000970510 -0.000019223 -0.000797342 -0.000963680 0.000008569 0.000591727 0.000006759 0.000688866 0.000589844 -0.000009544 -0.000696149 0.000198854 -0.000127011 -0.000002154 0.000204512 0.000115183 0.000004551 0.000418561 0.000006948 0.000002211 -0.000823542 -0.000021954 -0.001214662 -0.000818870 0.000017973 0.001212597 -0.002085612 0.000007931 -0.000012405 0.002278482 -0.000000302 0.000013187 0.002083317 -0.002335758 0.000079099 0.002088832 0.002316303 -0.000036073 -0.002275647 -0.000019862 -0.001149530 -0.002285660 0.000018822 0.001147802 -0.000828290 0.000598387 -0.000007648 -0.000813045 -0.000592305 -0.000006071 -0.001316066 0.000002987 -0.000009723 0.002907252 0.000059233 0.002374570 0.002888219 -0.000045734 -0.002382264 -0.001790841 -0.000003017 0.000005702 0.000392502 -0.000001871 -0.000001252 463.2053999999998 AuxInfo=1/0/N:21,19,20,11,10,15,14,12,13,17,16,18,8,9,4,3,1,2,6,5,7/E:(2,3)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3H/rB:;;;;;;;;;s10;s1s10;s2s10;s3s11;s4s11;s5s13;s6s12;s7s16s17;s8s15;s9s14;s19s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000040484 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12HCl9)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 463.2053999999998 0 1 AuxInfo=1/0/N:21,19,20,11,10,15,14,12,13,17,16,18,8,9,4,3,1,2,6,5,7/E:(2,3)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3H/rB:;;;;;;;;;s10;s1s10;s2s10;s3s11;s4s11;s5s13;s6s12;s7s16s17;s8s15;s9s14;s19s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11426.inp" -scrdir="/scratch/" chk=000040484-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000040484 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.002913 0.001148 0.006890 0.002964 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.823646e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3070.5254156521 284 616 284 113 113 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 22 22 22 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 0 463.2053999999998 AuxInfo=1/0/N:21,19,20,11,10,15,14,12,13,17,16,18,8,9,4,3,1,2,6,5,7/E:(2,3)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3H/rB:;;;;;;;;;s10;s1s10;s2s10;s3s11;s4s11;s5s13;s6s12;s7s16s17;s8s15;s9s14;s19s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.535109 0.000000 4.078738 4.080963 0.000000 4.081005 4.078939 5.551753 0.000000 6.416108 3.217668 5.863188 5.862035 0.000000 3.217551 6.416140 5.861392 5.863646 5.566942 0.000000 5.562640 5.562624 6.571614 6.572475 3.214333 3.214510 0.000000 5.877312 5.875090 6.417845 3.261387 8.557432 8.559032 9.620521 0.000000 5.874918 5.877300 3.261375 6.417841 8.558775 8.556923 9.619927 5.503145 0.000000 2.773629 2.773624 3.071661 3.071677 4.117496 4.117484 4.641870 5.339963 5.339945 0.000000 3.064872 3.064834 2.782073 2.782004 5.320561 5.320538 6.142102 4.127245 4.127284 1.500232 0.000000 1.798229 4.085990 3.653063 3.654174 4.617906 2.790338 4.100693 6.096558 6.095539 1.416076 2.536384 0.000000 4.085970 1.798262 3.654113 3.653208 2.790374 4.617906 4.100657 6.095657 6.096535 1.416060 2.536370 2.432029 0.000000 3.647164 3.648342 1.800083 4.098447 6.072097 6.071246 6.971547 4.617793 2.808149 2.535448 1.418429 3.414185 3.414726 0.000000 3.648456 3.647209 4.098479 1.800069 6.071535 6.072320 6.971927 2.808126 4.617803 2.535486 1.418404 3.414809 3.414253 2.441954 0.000000 4.620937 2.787714 4.598896 4.598493 1.795189 4.108880 2.786623 7.360806 7.361337 2.466611 3.841272 2.822722 1.414241 4.692938 4.692736 0.000000 2.787669 4.620946 4.597913 4.599379 4.108840 1.795212 2.786680 7.361622 7.360413 2.466599 3.841263 1.414228 2.822699 4.692470 4.693181 2.453768 0.000000 4.104641 4.104668 5.003277 5.004007 2.789668 2.789725 1.793991 7.918057 7.917589 2.847879 4.348111 2.445937 2.445926 5.214779 5.215112 1.416531 1.416539 0.000000 4.589914 4.588675 4.619267 2.794816 7.328973 7.329756 8.366853 1.798951 4.079757 3.834345 2.458475 4.688961 4.688456 2.819189 1.413545 6.028625 6.029047 6.597128 0.000000 4.588648 4.589789 2.794779 4.619252 7.329564 7.328707 8.366517 4.079773 1.798963 3.834303 2.458476 4.688393 4.688881 1.413523 2.819188 6.028841 6.028399 6.596846 2.436468 0.000000 4.994077 4.994064 4.105875 4.105883 7.882500 7.882436 8.982388 2.761675 2.761665 4.340518 2.840286 5.210050 5.210059 2.445076 2.445079 6.595481 6.595458 7.188397 1.407449 1.407464 0.000000 5.935209 5.935267 4.966836 4.966875 8.913859 8.913741 10.075794 2.882114 2.882052 5.433924 3.933692 6.278431 6.278471 3.436048 3.436065 7.672512 7.672464 8.281803 2.172071 2.172068 1.093406 0.000000 C12HCl9 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 0 463.2053999999998 AuxInfo=1/0/N:21,19,20,11,10,15,14,12,13,17,16,18,8,9,4,3,1,2,6,5,7/E:(2,3)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3H/rB:;;;;;;;;;s10;s1s10;s2s10;s3s11;s4s11;s5s13;s6s12;s7s16s17;s8s15;s9s14;s19s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.2207898 0.1009669 0.1007756 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= 13530 NPrTT= 62563 LenC2= 10130 LenP2D= 29250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.33D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 255 255 259 259 259 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -4596.80889962843 -4596.81955886923 -0.010659240801 -4596.83992893765 -0.020370068418 -4596.88940567206 -0.049476734412 -4597.00135337412 -0.111947702058 -4597.00545866354 -0.004105289427 -4597.00648546301 -0.001026799468 -4597.00653822724 -0.000052764235 -4597.00654682908 -0.000008601834 -4597.00705739266 -0.000510563585 -4597.00705780474 -0.000000412076 -4597.00705729474 0.000000510003 -4597.00705802905 -0.000000734319 -4597.00705804320 -0.000000014143 -4597.00705804357 -0.000000000375 -4597.00705804362 -0.000000000053 -4597.00705804382 -0.000000000200 -4597.00705804390 -0.000000000078 -4597.00705804 18 4.583217010498e+03 -1.703907171210e+04 4.788322227905e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830770091. IVT= 264986 IEndB= 264986 NGot= 4160749568 MDV= 3341553898 LenX= 3341553898 LenY= 3341472801 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= 40470 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 4160749060 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830512420. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.80D-14 1.45D-09 XBig12= 5.38D+02 1.05D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.80D-14 1.45D-09 XBig12= 7.90D+01 1.64D+00. 66 vectors produced by pass 2 Test12= 2.80D-14 1.45D-09 XBig12= 1.01D+00 1.97D-01. 66 vectors produced by pass 3 Test12= 2.80D-14 1.45D-09 XBig12= 4.07D-03 7.40D-03. 66 vectors produced by pass 4 Test12= 2.80D-14 1.45D-09 XBig12= 3.51D-06 2.47D-04. 42 vectors produced by pass 5 Test12= 2.80D-14 1.45D-09 XBig12= 2.75D-09 5.80D-06. 4 vectors produced by pass 6 Test12= 2.80D-14 1.45D-09 XBig12= 1.04D-12 1.26D-07. 1 vectors produced by pass 7 Test12= 2.80D-14 1.45D-09 XBig12= 2.97D-15 8.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 377 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.655 0.000 188.709 0.007 0.036 188.180 497.593 0.000 366.919 0.025 -0.195 362.723 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1821.100S Sun May 7 04:10:36 2017 -100.74281 -100.74212 -100.74212 -100.74137 -100.74137 -100.73967 -100.73967 -100.73760 -100.73760 -10.02263 -10.01928 -10.01924 -10.01868 -10.01867 -10.01447 -10.01446 -10.01198 -10.01198 -9.98870 -9.98821 -9.96712 -9.22163 -9.22102 -9.22101 -9.22020 -9.22019 -9.21854 -9.21853 -9.21654 -9.21652 -7.04824 -7.04737 -7.04737 -7.04680 -7.04680 -7.04482 -7.04481 -7.04285 -7.04285 -7.03353 -7.03295 -7.03294 -7.03248 -7.03209 -7.03209 -7.03205 -7.03205 -7.03110 -7.03109 -7.03049 -7.03049 -7.02969 -7.02969 -7.02839 -7.02839 -7.02771 -7.02771 -0.89544 -0.87972 -0.85009 -0.84473 -0.84209 -0.81710 -0.80914 -0.80574 -0.79861 -0.77929 -0.77499 -0.73590 -0.69484 -0.69055 -0.68546 -0.62471 -0.58357 -0.57567 -0.57403 -0.51422 -0.50313 -0.50150 -0.48492 -0.45653 -0.44197 -0.43389 -0.43358 -0.42948 -0.42570 -0.41685 -0.40775 -0.39433 -0.38859 -0.38484 -0.37127 -0.36160 -0.35395 -0.33670 -0.32397 -0.31953 -0.31877 -0.31491 -0.31448 -0.31417 -0.30647 -0.30552 -0.29503 -0.29428 -0.29283 -0.29258 -0.28655 -0.27866 -0.25896 -0.25344 -0.24698 -0.24312 -0.10858 -0.09778 -0.09616 -0.09235 -0.08593 -0.08228 -0.05306 -0.05073 -0.03564 -0.02888 -0.00797 0.01158 0.01241 0.04160 0.04493 0.11981 0.14836 0.15047 0.15663 0.17473 0.17495 0.19670 0.20828 0.22165 0.23506 0.23821 0.23937 0.25502 0.29479 0.29799 0.30067 0.30450 0.31700 0.31784 0.32012 0.32464 0.33239 0.33638 0.33976 0.35118 0.35400 0.35696 0.36226 0.36319 0.36759 0.36927 0.39654 0.39990 0.40305 0.43597 0.43685 0.44213 0.44464 0.47586 0.47730 0.47985 0.48056 0.48411 0.48520 0.53026 0.53146 0.54454 0.54480 0.58222 0.58649 0.60258 0.61703 0.62452 0.62580 0.64030 0.64566 0.64802 0.64933 0.65267 0.66084 0.66485 0.68091 0.68952 0.69211 0.70050 0.72269 0.73356 0.73538 0.74423 0.75058 0.76937 0.77134 0.77625 0.78380 0.81438 0.82170 0.86305 0.86445 0.88780 0.89691 0.90848 0.92317 0.93981 0.94820 0.95795 0.98953 1.01307 1.01325 1.01771 1.12144 1.12522 1.15767 1.16979 1.17974 1.21498 1.22067 1.22611 1.29797 1.33802 5.80247 5.81206 5.83122 5.83155 5.83482 5.83593 5.83914 5.84275 5.84779 5.85788 5.86117 5.86229 5.86661 5.86843 5.87226 5.87588 5.87665 5.87969 5.88484 5.89043 5.89404 5.89582 5.89636 5.93100 5.95079 5.96755 5.98536 8.62143 8.69043 8.78523 8.78794 8.84807 8.90407 8.91253 8.91841 8.94389 22.15777 22.37002 22.48893 22.50005 22.52425 22.57023 22.61686 22.62146 22.62600 22.63306 22.74941 22.75772 217.50426 217.58753 217.68968 217.69322 217.76284 217.81318 217.83464 217.84097 217.85839 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 Cl Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C H 0.052509 0.052488 0.043293 0.043302 0.064225 0.064207 0.073314 0.021836 0.021833 0.582155 0.555341 -0.305070 -0.305057 -0.281737 -0.281771 -0.084775 -0.084745 -0.112619 -0.091232 -0.091200 -0.225554 0.289259 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 19 20 21 Cl Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C 0.052509 0.052488 0.043293 0.043302 0.064225 0.064207 0.073314 0.021836 0.021833 0.582155 0.555341 -0.305070 -0.305057 -0.281737 -0.281771 -0.084775 -0.084745 -0.112619 -0.091232 -0.091200 0.063705 0.00000 -4.50308046e-01 3.17193734e-05 3.89904521e-05 2.86655169e+02 -3.18299915e-04 1.88708942e+02 7.39128438e-03 3.56584498e-02 1.88179753e+02 -2.5243 0.0010 0.0015 0.0028 4.0230 5.9055 18.9432 30.7285 36.4598 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 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 18.9201 30.7282 36.4505 64.0237 67.0822 72.2267 84.9153 91.8267 125.5407 154.7496 183.2992 189.1602 198.8161 203.5959 204.3847 208.0311 216.3812 249.8721 302.2933 304.2554 312.6806 326.5523 327.9613 332.3910 335.8691 358.4130 364.2494 485.9082 510.8152 518.7584 588.8373 591.7840 598.5091 603.8275 616.0701 651.1131 677.4872 739.2014 764.7267 789.9040 818.2973 823.4488 871.8267 879.7612 1016.9482 1078.0451 1159.9548 1161.2611 1229.0901 1314.2222 1314.5643 1326.0069 1337.4896 1379.8008 1409.9489 1516.5689 1545.0684 1547.5867 1563.5229 3176.1667 31.3237 29.1251 22.6631 34.2464 34.2577 31.9516 27.6456 31.9762 29.9467 10.2932 32.4236 13.9521 31.1561 34.3517 31.0271 26.4477 34.4605 21.7395 9.7730 26.4603 12.1583 12.5166 29.9943 31.3627 12.5123 32.6992 12.6523 15.1539 6.1203 7.9403 12.0275 11.3311 12.0832 12.0876 10.0110 9.1058 12.7814 11.7680 9.1104 11.9494 12.2600 12.8711 1.4270 11.5843 11.3877 11.6749 11.6491 1.5435 11.3636 12.0525 11.2607 12.0032 11.5155 3.3277 11.5202 12.0009 11.7938 8.0743 11.6300 1.0932 0.0066 0.0162 0.0177 0.0827 0.0908 0.0982 0.1174 0.1589 0.2781 0.1452 0.6418 0.2941 0.7256 0.8389 0.7636 0.6744 0.9506 0.7997 0.5262 1.4432 0.7004 0.7864 1.9008 2.0416 0.8316 2.4749 0.9891 2.1081 0.9409 1.2590 2.4571 2.3380 2.5502 2.5967 2.2387 2.2745 3.4565 3.7886 3.1391 4.3928 4.8368 5.1421 0.6390 5.2826 6.9388 7.9943 9.2348 1.2264 10.1143 12.2650 11.4651 12.4348 12.1371 3.7328 13.4933 16.2626 16.5882 11.3937 16.7509 6.4976 0.0000 0.0143 0.0670 0.0000 0.0000 0.0095 0.0098 0.0171 0.0380 0.1974 0.0352 0.0709 0.0592 0.1977 0.0411 0.3800 0.0001 0.2314 0.4194 0.0002 0.7148 0.0000 0.0032 0.0023 0.0000 0.0542 0.5187 32.1689 10.1715 1.7191 25.0630 37.8104 0.0022 0.0015 22.1892 32.1084 27.8685 6.4699 10.5978 3.3481 1.4273 0.6689 18.4377 32.6735 81.0117 2.8045 9.6433 43.0052 1.6508 173.6923 159.9205 10.8628 0.3982 152.1366 14.0223 0.1090 2.0118 11.1476 12.6799 2.4431 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 0.00 0.03 0.29 0.00 -0.03 -0.29 0.00 0.29 -0.03 0.00 -0.29 0.03 0.00 -0.03 -0.35 0.00 0.03 0.35 0.00 0.00 0.00 0.00 -0.35 0.03 0.00 0.35 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.13 0.00 -0.01 -0.13 0.00 0.13 -0.01 0.00 -0.13 0.01 0.00 -0.01 -0.15 0.00 0.01 0.15 0.00 0.00 0.00 0.00 -0.15 0.01 0.00 0.15 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.29 -0.01 -0.02 -0.29 0.23 -0.01 -0.16 -0.23 -0.01 -0.16 -0.01 0.01 0.15 0.01 0.01 0.15 0.00 0.04 0.49 -0.24 0.00 0.12 0.24 0.00 0.12 0.00 -0.01 -0.20 0.00 -0.01 -0.15 0.00 -0.01 -0.15 0.00 -0.01 -0.15 0.10 0.00 -0.09 -0.10 0.00 -0.09 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.01 0.16 -0.10 0.00 0.04 0.10 0.00 0.04 0.00 0.00 0.10 0.00 0.00 0.19 0.17 0.17 -0.01 -0.17 0.17 -0.01 -0.01 0.25 -0.02 0.01 0.25 -0.02 -0.18 -0.04 0.00 0.18 -0.04 0.00 0.00 -0.15 0.00 0.01 -0.34 0.03 -0.01 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