Gaussian 09 GINC-KIMIK2020 CBGUSER 000139897 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 155.56 0 1 AuxInfo=1/0/N:4,5,11,10,9,6,2,8,3,7,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:24ClCC3CCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s3;s6;s7;s8s9;s8;s2;s4;s4;s4;s5;s5;s5;s6;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25869.inp" -scrdir="/scratch/" chk=000139897.chk nprocshared=4 mem=7GB #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 000139897 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 3 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 11 11 11 7 3 4 5 12 6 7 13 14 15 16 17 18 8 19 9 10 11 10 20 21 22 23 24 1.726 1.4944 1.5403 1.5403 1.0934 1.3949 1.3951 1.0952 1.0956 1.0958 1.0957 1.0955 1.0952 1.3949 1.0871 1.395 1.3947 1.4915 1.3948 1.0871 1.0868 1.0953 1.0954 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 6 2 2 2 13 13 14 2 2 2 16 16 17 3 3 8 1 1 3 6 6 10 7 7 10 8 8 9 8 8 8 22 22 23 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 4 5 12 5 12 12 6 7 7 13 14 15 14 15 15 16 17 18 17 18 18 8 19 19 3 9 9 10 11 11 10 20 20 9 21 21 22 23 24 23 24 24 112.5543 112.5717 111.4827 110.0046 104.844 104.8408 118.3526 121.657 119.9904 112.0759 110.5267 110.7709 107.577 107.8851 107.8393 110.7727 110.5209 112.0673 107.8486 107.8869 107.5793 120.0055 120.8062 119.1881 121.2841 118.7208 119.9951 120.0033 120.0102 119.9864 120.0058 120.8887 119.1055 119.9999 120.7161 119.2839 110.996 111.3066 110.067 106.9836 108.8041 108.5824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 12 12 3 3 3 5 5 5 12 12 12 3 3 3 4 4 4 12 12 12 2 2 7 7 2 2 6 6 3 3 19 19 1 1 3 3 6 6 11 11 6 6 6 10 10 10 7 7 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 10 10 10 10 6 7 6 7 6 7 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 8 19 8 19 1 9 1 9 10 11 10 11 10 20 10 20 9 21 9 21 22 23 24 22 23 24 8 21 8 21 62.5194 -117.4627 -62.496 117.5219 -179.9919 0.0259 -65.2524 174.7593 55.2961 61.1546 -58.8336 -178.2969 173.3941 53.4059 -66.0574 -55.3075 -174.7798 65.2388 178.2953 58.8229 -61.1585 66.0537 -53.4187 -173.4001 -179.9777 -0.1222 0.0047 179.8602 0.0275 179.9771 -179.9544 -0.0047 -0.0047 179.9154 -179.8625 0.0576 179.9557 0.0014 0.0047 -179.9496 0.0047 179.8638 -179.9154 -0.0564 34.8331 153.8787 -85.682 -145.2467 -26.2011 94.2382 -0.0047 -179.8658 179.9504 0.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 144 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 24 24 24 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= 4656 NPrTT= 22847 LenC2= 4438 LenP2D= 15213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.62D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00251 0.00834 0.00847 0.01589 0.01643 0.02153 0.02155 0.02155 0.02156 0.02156 0.02157 0.02159 0.03852 0.04937 0.05392 0.05394 0.05497 0.05504 0.05806 0.07140 0.07277 0.13683 0.15677 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16038 0.16071 0.16097 0.16334 0.16858 0.18350 0.22255 0.22823 0.24984 0.25073 0.27035 0.28174 0.28491 0.29322 0.32677 0.34131 0.34162 0.34179 0.34188 0.34200 0.34208 0.34220 0.34286 0.34349 0.34750 0.34929 0.35138 0.35182 0.35436 0.42223 0.43556 0.46371 0.46438 0.47305 0.51247 RFO step: Lambda=-7.45745962D-07. 1 2 3 0.00120148 0.00000117 0.00000000 0.00000112 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 3.47616 2.89378 2.93307 2.93317 2.08848 2.68630 2.67426 2.08987 2.08951 2.08742 2.08739 2.08950 2.08987 2.67376 2.07444 2.66193 2.68022 2.87056 2.66518 2.06726 2.07164 2.08695 2.08613 2.09288 1.94165 1.94151 1.88043 1.93911 1.87901 1.87892 2.09959 2.15796 2.02562 1.94276 1.92418 1.94065 1.88128 1.88357 1.88935 1.94062 1.92410 1.94271 1.88948 1.88361 1.88128 2.15116 2.06066 2.07136 2.10481 2.03627 2.14210 2.06148 2.11025 2.11133 2.08141 2.09387 2.10790 2.10458 2.09509 2.08352 1.94716 1.94627 1.93839 1.88515 1.87105 1.87224 1.08915 -2.05667 -1.08280 2.05456 -3.13833 -0.00096 -1.09838 3.09796 1.00237 1.07493 -1.01192 -3.10751 3.12824 1.04139 -1.05420 -1.00233 -3.09802 1.09841 3.10747 1.01179 -1.07498 1.05410 -1.04158 -3.12834 3.14043 -0.00016 0.00276 -3.13783 0.00220 -3.13599 3.13974 0.00154 -0.00696 3.11743 3.13362 -0.02517 -3.13972 -0.00261 -0.00140 3.13572 0.00696 -3.13384 -3.11742 0.02497 0.59234 2.70199 -1.49397 -2.56694 -0.45729 1.62993 -0.00300 3.13781 -3.14008 0.00073 0.00008 -0.00023 -0.00003 -0.00003 -0.00001 0.00003 -0.00003 0.00004 0.00001 0.00003 0.00003 0.00001 0.00003 0.00002 -0.00008 0.00005 -0.00002 0.00006 0.00005 0.00000 -0.00002 0.00002 0.00002 -0.00003 -0.00001 0.00001 0.00008 -0.00002 -0.00002 -0.00003 -0.00028 0.00019 0.00009 0.00003 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00002 -0.00013 0.00008 0.00005 0.00010 -0.00010 0.00000 0.00010 -0.00002 -0.00008 -0.00004 0.00007 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00005 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00003 0.00002 0.00004 0.00002 0.00001 0.00003 -0.00004 -0.00005 -0.00004 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00004 0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00003 0.00000 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00058 -0.00005 -0.00005 -0.00005 -0.00005 0.00003 -0.00020 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00006 -0.00002 -0.00009 -0.00003 -0.00004 0.00002 -0.00007 -0.00003 -0.00004 -0.00004 -0.00003 -0.00002 -0.00002 -0.00005 0.00011 -0.00001 -0.00001 0.00007 0.00004 -0.00012 0.00004 0.00004 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 0.00004 0.00004 -0.00003 -0.00001 -0.00003 -0.00005 0.00009 -0.00004 -0.00012 -0.00015 0.00027 0.00009 -0.00003 -0.00006 -0.00017 0.00007 0.00010 -0.00002 -0.00003 0.00005 0.00002 0.00004 -0.00003 -0.00004 0.00001 -0.00001 0.00010 0.00010 -0.00001 -0.00002 0.00004 0.00004 -0.00025 -0.00026 -0.00024 -0.00020 -0.00022 -0.00020 -0.00017 -0.00018 -0.00016 0.00024 0.00026 0.00025 0.00020 0.00022 0.00021 0.00017 0.00019 0.00017 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00019 -0.00020 -0.00020 -0.00018 -0.00019 -0.00019 0.00000 0.00001 0.00000 0.00000 0.00014 -0.00090 -0.00007 -0.00010 0.00001 0.00003 -0.00023 0.00010 0.00002 0.00009 0.00008 0.00002 0.00009 0.00005 -0.00025 0.00011 -0.00007 0.00017 0.00012 -0.00002 -0.00006 0.00004 0.00006 -0.00010 -0.00007 0.00003 0.00156 -0.00047 -0.00050 -0.00052 -0.00108 0.00061 0.00047 0.00034 0.00000 -0.00011 -0.00007 0.00002 -0.00019 -0.00012 -0.00003 0.00040 -0.00019 0.00002 -0.00010 -0.00068 0.00049 0.00019 0.00028 -0.00028 0.00000 0.00048 -0.00011 -0.00037 -0.00020 0.00047 -0.00027 -0.00007 -0.00001 0.00008 0.00003 0.00002 0.00008 -0.00054 0.00027 0.00013 -0.00010 0.00005 0.00055 0.00070 0.00021 0.00036 0.00110 0.00096 0.00127 0.00074 0.00061 0.00092 -0.00046 -0.00059 -0.00028 -0.00108 -0.00075 -0.00086 -0.00067 -0.00034 -0.00045 0.00052 0.00085 0.00073 0.00009 -0.00011 -0.00005 -0.00025 -0.00018 -0.00023 -0.00004 -0.00008 0.00012 0.00013 0.00033 0.00033 0.00009 0.00007 0.00014 0.00011 -0.00007 -0.00027 -0.00008 -0.00029 -0.00228 -0.00293 -0.00270 -0.00226 -0.00292 -0.00268 -0.00005 0.00015 -0.00003 0.00018 0.00072 -0.00095 -0.00013 -0.00015 -0.00004 0.00007 -0.00042 0.00006 -0.00001 0.00005 0.00005 -0.00002 0.00005 -0.00001 -0.00027 0.00003 -0.00010 0.00013 0.00013 -0.00009 -0.00009 0.00000 0.00002 -0.00013 -0.00008 0.00001 0.00151 -0.00037 -0.00051 -0.00053 -0.00100 0.00065 0.00035 0.00039 0.00004 -0.00012 -0.00010 0.00000 -0.00022 -0.00012 0.00001 0.00045 -0.00022 0.00000 -0.00014 -0.00073 0.00058 0.00015 0.00016 -0.00043 0.00027 0.00057 -0.00014 -0.00043 -0.00037 0.00054 -0.00017 -0.00009 -0.00004 0.00013 0.00006 0.00006 0.00005 -0.00058 0.00028 0.00012 0.00000 0.00015 0.00054 0.00068 0.00026 0.00040 0.00085 0.00070 0.00104 0.00054 0.00038 0.00072 -0.00063 -0.00078 -0.00044 -0.00084 -0.00049 -0.00061 -0.00046 -0.00011 -0.00024 0.00068 0.00103 0.00091 0.00009 -0.00012 -0.00005 -0.00026 -0.00016 -0.00021 -0.00002 -0.00007 0.00011 0.00013 0.00032 0.00034 0.00007 0.00005 0.00012 0.00010 -0.00006 -0.00027 -0.00008 -0.00029 -0.00247 -0.00313 -0.00289 -0.00244 -0.00310 -0.00287 -0.00005 0.00016 -0.00003 0.00018 3.47688 2.89283 2.93295 2.93303 2.08844 2.68637 2.67384 2.08993 2.08949 2.08747 2.08744 2.08949 2.08993 2.67375 2.07417 2.66196 2.68011 2.87068 2.66532 2.06718 2.07155 2.08695 2.08615 2.09275 1.94156 1.94152 1.88194 1.93874 1.87850 1.87838 2.09859 2.15862 2.02597 1.94315 1.92422 1.94053 1.88118 1.88357 1.88912 1.94050 1.92411 1.94315 1.88926 1.88362 1.88114 2.15043 2.06125 2.07151 2.10497 2.03584 2.14237 2.06205 2.11011 2.11089 2.08104 2.09441 2.10773 2.10449 2.09505 2.08365 1.94721 1.94633 1.93845 1.88457 1.87133 1.87236 1.08915 -2.05652 -1.08227 2.05525 -3.13807 -0.00055 -1.09753 3.09866 1.00340 1.07546 -1.01154 -3.10679 3.12761 1.04061 -1.05464 -1.00317 -3.09850 1.09779 3.10700 1.01167 -1.07522 1.05478 -1.04055 -3.12744 3.14052 -0.00028 0.00271 -3.13809 0.00204 -3.13620 3.13971 0.00147 -0.00685 3.11756 3.13394 -0.02483 -3.13965 -0.00255 -0.00128 3.13581 0.00690 -3.13411 -3.11750 0.02468 0.58988 2.69886 -1.49686 -2.56938 -0.46040 1.62706 -0.00305 3.13797 -3.14011 0.00091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000275 0.000051 0.005437 0.001202 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.118502e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 11 11 11 7 3 4 5 12 6 7 13 14 15 16 17 18 8 19 9 10 11 10 20 21 22 23 24 1.8395 1.5313 1.5521 1.5522 1.1052 1.4215 1.4152 1.1059 1.1057 1.1046 1.1046 1.1057 1.1059 1.4149 1.0977 1.4086 1.4183 1.519 1.4104 1.0939 1.0963 1.1044 1.1039 1.1075 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 5 2 2 6 2 2 2 13 13 14 2 2 2 16 16 17 3 3 8 1 1 3 6 6 10 7 7 10 8 8 9 8 8 8 22 22 23 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 4 4 5 5 12 12 3 3 3 5 5 5 12 12 12 3 3 3 4 4 4 12 12 12 2 2 7 7 2 2 6 6 3 3 19 19 1 1 3 3 6 6 11 11 6 6 6 10 10 10 7 7 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 10 10 10 6 7 6 7 6 7 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 8 19 8 19 1 9 1 9 10 11 10 11 10 20 10 20 9 21 9 21 22 23 24 22 23 24 8 21 8 62.4035 -117.8386 -62.0401 117.7179 -179.8128 -0.0549 -62.9324 177.4999 57.4314 61.5888 -57.9788 -178.0473 179.2348 59.6672 -60.4013 -57.4296 -177.5033 62.934 178.0448 57.9711 -61.5916 60.3955 -59.6783 -179.2409 179.9336 -0.009 0.158 -179.7847 0.1263 -179.6792 179.8937 0.0881 -0.399 178.6156 179.5433 -1.4421 -179.8929 -0.1494 -0.0802 179.6632 0.3989 -179.5557 -178.615 1.4304 33.9388 154.8127 -85.5982 -147.0749 -26.201 93.3881 -0.1718 179.783 -179.9131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.56 AuxInfo=1/0/N:4,5,11,10,9,6,2,8,3,7,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:24ClCC3CCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s3;s6;s7;s8s9;s8;s2;s4;s4;s4;s5;s5;s5;s6;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.082318 0.000000 2.725040 1.494395 0.000000 4.141173 1.540315 2.524196 0.000000 4.142583 1.540347 2.524479 2.523600 0.000000 4.016336 2.481709 1.394911 3.077073 3.077222 0.000000 1.725973 2.523429 1.395055 3.595719 3.596415 2.416064 0.000000 4.515525 3.770720 2.416149 4.372802 4.373316 1.394941 2.789822 0.000000 2.690535 3.798294 2.416186 4.752038 4.752941 2.789697 1.394986 2.415845 0.000000 3.993042 4.283940 2.789952 5.067327 5.068124 2.415974 2.416130 1.394739 1.394840 0.000000 6.006983 4.980204 3.782139 5.367927 5.369192 2.500327 4.281323 1.491502 3.781680 2.499856 0.000000 2.511288 1.093355 2.150669 2.104969 2.104953 3.402853 2.632473 4.564795 4.023461 4.810573 5.887231 0.000000 4.976115 2.199996 2.852745 1.095176 2.802208 2.881231 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74381 1.22406 0.97439 1.00949 1.08682 0.91979 1.79433 1.79253 1.80231 0.22753 0.22771 0.22755 0.82138 0.79843 0.91572 0.75951 0.72401 0.96259 1.17424 0.81407 0.72135 0.59092 0.88181 0.91520 0.85838 0.10975 0.14163 0.03671 1.17433 0.81385 0.75764 0.32124 0.93104 0.91295 0.77198 -0.13438 -0.46685 0.19050 1.17425 0.81430 0.72805 0.68153 0.92153 0.90604 0.88678 0.21567 0.20825 0.16453 1.17425 0.81430 0.72802 0.68174 0.92154 0.90598 0.88687 0.21508 0.20794 0.16457 1.17430 0.81389 0.74861 0.55003 0.92686 0.93911 0.78461 0.12029 0.27349 0.24315 1.17431 0.81384 0.73968 0.72474 0.88095 0.87516 0.85874 0.10755 0.03894 0.27128 1.17436 0.81395 0.75874 0.35326 0.92569 0.92111 0.75857 -0.19057 -0.18953 0.20687 1.17435 0.81402 0.75385 0.49209 0.90944 0.95246 0.77037 -0.05488 0.16512 0.23145 1.17434 0.81403 0.75124 0.54184 0.93860 0.92072 0.77853 0.20575 0.06088 0.24691 1.17415 0.81428 0.72529 0.71751 0.91195 0.91383 0.93137 0.19744 0.20466 0.23232 0.51994 0.24787 0.51650 0.27186 0.51514 0.26722 0.51457 0.25479 0.51459 0.25462 0.51518 0.26730 0.51647 0.27225 0.52037 0.22808 0.51704 0.23218 0.51986 0.23749 0.51409 0.26012 0.51423 0.26098 0.51212 0.24974 -0.9632 1.5909 0.0496 1.8605 -67.5461 -72.6951 -76.3733 2.1883 -0.0967 0.0334 4.6587 -0.4903 -4.1684 2.1883 -0.0967 0.0334 -44.3641 36.6256 0.8051 -22.5820 10.1441 -0.1956 -9.7470 11.3333 -0.3188 -0.3403 -1509.3558 -1125.6052 -258.8364 69.5609 3.2145 69.3008 -2.1801 -2.6565 1.6522 -448.9163 -318.2122 -241.3754 1.3314 -0.2007 11.0326 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.56 AuxInfo=1/0/N:4,5,11,10,9,6,2,8,3,7,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:24ClCC3CCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s3;s6;s7;s8s9;s8;s2;s4;s4;s4;s5;s5;s5;s6;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.214657 0.000000 2.834867 1.531324 0.000000 4.274287 1.552116 2.544946 0.000000 4.274584 1.552167 2.544872 2.559896 0.000000 4.127727 2.561658 1.421529 3.139380 3.136082 0.000000 1.839507 2.597838 1.415160 3.654357 3.653416 2.406431 0.000000 4.658639 3.885521 2.495670 4.459406 4.456109 1.414893 2.820412 0.000000 2.773830 3.899027 2.478460 4.835211 4.830947 2.802849 1.408635 2.456869 0.000000 4.099814 4.394263 2.863392 5.155210 5.149215 2.429982 2.432113 1.418309 1.410355 0.000000 6.177408 5.109588 3.880466 5.460706 5.470768 2.552918 4.339212 1.519032 3.852884 2.556635 0.000000 2.570676 1.105176 2.144231 2.161301 2.161273 3.446994 2.655053 4.639196 4.061844 4.865164 5.986362 0.000000 5.089014 2.209031 2.838206 1.105909 2.837845 2.898540 4.121523 4.177769 5.113169 5.129007 4.910220 3.095362 0.000000 4.873587 2.195349 3.502905 1.105720 2.792527 4.165775 4.556846 5.523869 5.822684 6.221040 6.492324 2.496969 1.786853 0.000000 4.093988 2.206519 2.792320 1.104614 3.527051 3.446589 3.593521 4.575391 4.682395 5.086655 5.624178 2.515392 1.787451 1.791046 0.000000 4.094460 2.206537 2.792175 3.527016 1.104601 3.441443 3.591845 4.569889 4.674828 5.076239 5.640913 2.515288 3.858691 3.803426 4.382916 0.000000 4.873872 2.195333 3.502819 2.792406 1.105717 4.163231 4.556086 5.521159 5.819129 6.216038 6.500768 2.496933 3.169509 2.568563 3.803353 1.791117 0.000000 5.089231 2.209039 2.838074 2.837834 1.105913 2.894743 4.120593 4.174024 5.108897 5.122651 4.921811 3.095323 2.668192 3.169659 3.858686 1.787470 1.786854 0.000000 4.999280 2.733532 2.166617 2.977421 2.971538 1.097746 3.401388 2.167441 3.900587 3.422623 2.743330 3.791003 2.398945 3.896454 3.501152 3.492595 3.891872 2.391265 0.000000 2.866580 4.769771 3.460007 5.730721 5.724316 3.896697 2.172684 3.451785 1.093949 2.182801 4.737414 4.737977 6.105795 6.671893 5.480870 5.469367 6.666382 6.099462 4.994430 0.000000 4.943021 5.490513 3.959594 6.216213 6.207599 3.429823 3.423786 2.184057 2.169744 1.096264 2.771550 5.940175 6.139405 7.293143 6.095849 6.080795 7.285761 6.130237 4.335724 2.507888 0.000000 6.676092 5.142167 4.137427 5.468382 5.212318 2.737030 4.856559 2.181795 4.598710 3.417378 1.104367 6.116545 4.789742 6.408507 5.824019 5.407111 6.190638 4.482232 2.531405 5.551449 3.744209 0.000000 6.661811 5.981388 4.651314 6.468815 6.300616 3.436691 4.864096 2.180829 4.102237 2.708242 1.103931 6.785364 5.978488 7.510285 6.606170 6.321734 7.365369 5.788161 3.756040 4.812339 2.502248 1.786679 0.000000 6.642616 5.509577 4.352198 5.572117 6.039410 3.055989 4.836540 2.177888 4.367000 3.114747 1.107503 6.398112 4.937281 6.608239 5.589835 6.366833 7.008029 5.480107 3.131326 5.218887 3.254232 1.780362 1.780789 0.000000 1.0854805 0.7795487 0.5059619 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 22847 LenC2= 4423 LenP2D= 15085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.27D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -848.002334339579 -848.079709956715 -0.077375617137 -848.270427219363 -0.190717262647 -848.271720590083 -0.001293370720 -848.290793645090 -0.019073055007 -848.291149600313 -0.000355955224 -848.291169774623 -0.000020174309 -848.291175290824 -0.000005516201 -848.291130568704 0.000044722120 -848.291130482558 0.000000086145 -848.291130728936 -0.000000246378 -848.291130847133 -0.000000118197 -848.291130852515 -0.000000005382 -848.291130852789 -0.000000000274 -848.291130852801 -0.000000000013 -848.291130852810 -0.000000000009 -848.291130853 16 8.456292159233e+02 -3.361740688321e+03 9.840135321307e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.78945629e-01 6.25925215e-01 1.95017182e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030871841 -0.036063231 -0.000099344 0.022949257 0.009980744 -0.000086371 0.019264144 0.006302952 0.000636787 -0.001945280 -0.000176764 0.003190729 -0.001987304 -0.000134991 -0.003128047 -0.006951799 -0.002948633 0.000199923 -0.028492759 0.019247125 -0.000038519 -0.009105912 0.010999212 -0.002138265 -0.006936569 -0.011656400 0.000661885 -0.002252979 -0.008202132 0.000181401 -0.006174431 0.004972824 -0.003542331 -0.000542351 -0.010103226 -0.000015361 -0.003998396 0.006018560 0.000213171 0.006381552 0.001321170 -0.000570553 -0.001365316 -0.002666529 0.005607997 -0.001375310 -0.002690313 -0.005655420 0.006439116 0.001332503 0.000566175 -0.003990865 0.005999606 -0.000217850 0.003404240 0.004732826 -0.000414033 0.000787600 -0.006049774 -0.000132413 -0.006005499 -0.000633797 -0.000409548 0.001045138 0.006608063 -0.000767782 -0.006025930 -0.001224727 -0.000107836 -0.003992187 0.005034931 0.006065604 0.036063231 0.008930847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -848.302727642342 -848.302765491099 -0.000037848757 -848.302764054998 0.000001436101 -848.302765920843 -0.000001865845 -848.302765954573 -0.000000033730 -848.302765960748 -0.000000006175 -848.302765961127 -0.000000000380 -848.302765961151 -0.000000000024 -848.302765961141 0.000000000011 -848.302765961154 -0.000000000014 -848.302765961 10 8.448563095042e+02 -3.332650945271e+03 9.699454121067e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 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 O O O O O O O O O O O O O O O O O O O O O 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 -100.696380 -9.959600 -9.922842 -9.920581 -9.914865 -9.909709 -9.909449 -9.907230 -9.896626 -9.884413 -9.884399 -9.175414 -7.000911 -6.987555 -6.987305 -0.805685 -0.758411 -0.730584 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0.05607 -0.11714 0.01998 -0.07995 0.03569 0.11091 -0.01707 0.24123 -0.02243 0.15091 0.23535 0.07767 0.00641 -0.18948 -0.17904 0.47504 -0.43434 0.37931 0.36752 -0.65302 -0.02003 0.37348 0.21399 0.06910 0.32499 -0.01855 -0.05337 0.02395 -0.75566 0.23413 0.16406 -0.09502 -0.00038 0.00705 -0.00414 0.00137 0.01709 0.00640 -0.00441 -0.00377 -0.00011 0.00321 0.00177 -0.00146 -0.00166 0.00262 0.00011 -0.00001 0.00048 0.00011 0.00030 0.00015 0.00050 0.00037 0.00068 0.00310 0.00004 0.00010 -0.00032 0.00029 0.00000 -0.00009 -0.01280 0.00470 0.00380 0.00346 -0.00475 0.01745 -0.01266 -0.00378 0.02713 -0.02697 0.02162 -0.00287 0.01104 0.00477 -0.01235 0.12211 0.03551 -0.08076 0.01181 0.03349 -0.01196 -0.05021 0.02901 -0.00705 0.00341 0.00240 0.07819 0.00094 -0.01799 0.10659 0.04527 -0.17503 -0.02079 0.16119 -0.05935 -0.85296 -0.29128 -0.01614 -0.04656 0.26067 -0.34230 0.17466 -0.37439 0.86456 -1.11468 1.41732 -0.34324 -0.34565 0.30791 -0.44822 -0.00876 -0.32915 -0.02487 -0.01826 0.01333 -0.24203 0.33266 -0.01862 -0.09461 -0.00309 -0.12810 -0.02310 -0.06325 -0.10571 -0.27109 0.10027 -0.01649 -0.33636 0.04820 0.05976 -0.17071 0.36594 0.12295 -0.20158 0.23916 0.61693 0.44501 -0.25995 -0.28357 -0.00100 -0.07577 -0.24318 0.28650 -0.24329 0.14345 -0.32513 0.08695 0.35848 -0.07312 0.13178 -0.09071 -0.80986 -1.16026 -0.09298 -0.02457 0.59738 0.70045 -0.90131 0.94585 -0.70023 -0.72870 1.29292 -0.05894 -0.59289 -0.25905 -0.16247 -0.29261 0.21592 -0.02119 -0.04417 0.72225 -0.23574 -0.36507 0.02786 0.00003 -0.03991 0.01781 0.02025 -0.06042 -0.04516 0.03328 0.04422 0.00017 -0.09877 -0.02116 -0.00336 -0.00379 0.01964 0.00494 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74383 1.22403 0.97466 1.01005 1.08620 0.92923 1.79413 1.79110 1.80238 0.22804 0.22834 0.22792 0.81255 0.77357 0.91223 0.80438 0.75180 0.98370 1.17431 0.81409 0.72117 0.60703 0.85796 0.91141 0.85425 0.10984 0.14445 0.03385 1.17441 0.81389 0.75672 0.37012 0.91886 0.89518 0.76295 -0.12727 -0.43664 0.19732 1.17427 0.81433 0.72675 0.69093 0.91736 0.89983 0.88086 0.21458 0.20605 0.16557 1.17427 0.81433 0.72672 0.69114 0.91723 0.90034 0.88044 0.21377 0.20672 0.16478 1.17436 0.81392 0.74784 0.57711 0.91470 0.92941 0.77697 0.10105 0.26498 0.25339 1.17450 0.81383 0.74004 0.76577 0.85077 0.83385 0.84380 0.09451 0.00939 0.26912 1.17442 0.81401 0.75709 0.38720 0.91115 0.90785 0.75479 -0.18062 -0.18059 0.20911 1.17438 0.81406 0.75435 0.50879 0.89737 0.94950 0.76957 -0.04445 0.15631 0.23635 1.17439 0.81407 0.75143 0.56057 0.93174 0.90971 0.77085 0.20045 0.04414 0.25144 1.17419 0.81432 0.72319 0.73265 0.90288 0.90330 0.92574 0.20059 0.20526 0.23332 0.51409 0.25386 0.51197 0.27915 0.51079 0.27395 0.51064 0.25869 0.51062 0.25857 0.51079 0.27403 0.51196 0.27967 0.51615 0.24818 0.51212 0.23482 0.51540 0.24758 0.50998 0.26299 0.51027 0.26448 0.50689 0.25586 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 Cl C C C C C C C C C C H H H H H H H H H H H H H -0.078133 -0.228361 0.674447 -0.690526 -0.689742 -0.553728 -0.395573 0.445587 -0.216240 -0.408774 -0.815457 0.232051 0.208885 0.215262 0.230663 0.230806 0.215181 0.208367 0.235672 0.253057 0.237014 0.227035 0.225248 0.237257 0.00000 -4.83267408e-01 7.94159781e-01 1.78065483e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2283 2.0186 0.0453 2.3634 -67.0411 -73.4756 -76.7859 2.7187 -0.1341 0.1060 5.3931 -1.0414 -4.3517 2.7187 -0.1341 0.1060 -48.5583 44.5240 0.7499 -25.5725 14.1140 -0.1615 -9.3667 13.3887 -0.4425 -0.5602 -1559.8836 -1196.3016 -263.3585 76.6706 2.0998 79.9955 -1.2385 -3.9131 2.6427 -466.9410 -329.7527 -254.6434 2.4710 -0.8194 14.3990 0 -848.302766 2.31E-9 9.332E-5 4.0096636,-0.7742762,-3.2353874,2.0212653,-0.0997151,0.0787851 C01 [X(C10H13Cl1)] -0.4832674 0.7941598 0.0178065 @ 0.000006332 -0.000096336 -0.000003828 -0.000415099 -0.000139024 -0.000008073 0.000108034 -0.000197262 -0.000002782 0.000006271 -0.000005056 -0.000095956 0.000004306 -0.000002075 0.000107260 0.000160893 0.000355351 -0.000040225 0.000027215 0.000217671 0.000003414 0.000124348 -0.000180501 0.000002441 0.000059494 -0.000135137 0.000002497 -0.000121319 0.000059441 0.000016493 -0.000022556 0.000029588 0.000109446 0.000132812 0.000099706 -0.000004296 -0.000006967 0.000034554 0.000017868 0.000012243 0.000000546 0.000012595 0.000008295 -0.000025986 0.000021405 0.000007530 -0.000022640 -0.000019986 0.000011967 0.000003084 -0.000009335 -0.000000618 0.000036694 -0.000018967 -0.000036064 -0.000070071 0.000012423 -0.000050663 0.000016996 -0.000002166 0.000015785 0.000012991 0.000008460 -0.000016844 0.000010061 -0.000025832 -0.000006090 0.000031669 -0.000061604 -0.000009305 -0.000034264 -0.000021251 155.56 AuxInfo=1/0/N:4,5,11,10,9,6,2,8,3,7,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:24ClCC3CCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s3;s6;s7;s8s9;s8;s2;s4;s4;s4;s5;s5;s5;s6;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000139897 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H13Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 155.56 0 1 AuxInfo=1/0/N:4,5,11,10,9,6,2,8,3,7,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:24ClCC3CCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s3;s6;s7;s8s9;s8;s2;s4;s4;s4;s5;s5;s5;s6;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26287.inp" -scrdir="/scratch/" chk=000139897-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 000139897 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 3 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000587 0.000123 0.149165 0.035326 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.041271e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 669.5464593370 144 328 144 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 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 0 155.56 AuxInfo=1/0/N:4,5,11,10,9,6,2,8,3,7,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:24ClCC3CCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s3;s6;s7;s8s9;s8;s2;s4;s4;s4;s5;s5;s5;s6;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.214657 0.000000 2.834866 1.531324 0.000000 4.274288 1.552116 2.544946 0.000000 4.274584 1.552167 2.544872 2.559896 0.000000 4.127728 2.561659 1.421530 3.139380 3.136082 0.000000 1.839507 2.597838 1.415159 3.654356 3.653415 2.406431 0.000000 4.658639 3.885522 2.495671 4.459407 4.456108 1.414893 2.820412 0.000000 2.773830 3.899027 2.478460 4.835211 4.830947 2.802849 1.408636 2.456868 0.000000 4.099814 4.394263 2.863392 5.155210 5.149214 2.429982 2.432113 1.418309 1.410354 0.000000 6.177408 5.109588 3.880466 5.460705 5.470767 2.552917 4.339212 1.519032 3.852883 2.556635 0.000000 2.570677 1.105176 2.144230 2.161301 2.161272 3.446995 2.655052 4.639196 4.061844 4.865164 5.986362 0.000000 5.089014 2.209031 2.838206 1.105910 2.837845 2.898540 4.121523 4.177769 5.113169 5.129007 4.910220 3.095362 0.000000 4.873588 2.195349 3.502904 1.105720 2.792526 4.165774 4.556846 5.523869 5.822684 6.221040 6.492323 2.496969 1.786852 0.000000 4.093988 2.206519 2.792320 1.104614 3.527051 3.446590 3.593521 4.575391 4.682396 5.086655 5.624178 2.515393 1.787452 1.791046 0.000000 4.094460 2.206536 2.792175 3.527016 1.104601 3.441443 3.591844 4.569890 4.674828 5.076238 5.640912 2.515287 3.858691 3.803426 4.382916 0.000000 4.873872 2.195334 3.502819 2.792407 1.105718 4.163231 4.556086 5.521160 5.819129 6.216038 6.500769 2.496933 3.169510 2.568564 3.803353 1.791117 0.000000 5.089231 2.209039 2.838075 2.837834 1.105913 2.894744 4.120593 4.174025 5.108898 5.122652 4.921811 3.095323 2.668192 3.169659 3.858686 1.787470 1.786854 0.000000 4.999280 2.733532 2.166618 2.977422 2.971538 1.097745 3.401388 2.167441 3.900586 3.422623 2.743330 3.791003 2.398945 3.896454 3.501152 3.492594 3.891872 2.391265 0.000000 2.866580 4.769772 3.460008 5.730722 5.724316 3.896698 2.172685 3.451785 1.093950 2.182802 4.737414 4.737978 6.105796 6.671893 5.480871 5.469367 6.666383 6.099463 4.994430 0.000000 4.943021 5.490514 3.959594 6.216214 6.207598 3.429823 3.423787 2.184057 2.169744 1.096264 2.771549 5.940175 6.139405 7.293143 6.095850 6.080795 7.285761 6.130238 4.335724 2.507889 0.000000 6.676091 5.142167 4.137428 5.468382 5.212318 2.737030 4.856558 2.181795 4.598709 3.417377 1.104368 6.116544 4.789741 6.408506 5.824019 5.407111 6.190638 4.482232 2.531405 5.551449 3.744209 0.000000 6.661810 5.981388 4.651314 6.468815 6.300615 3.436691 4.864095 2.180829 4.102236 2.708242 1.103931 6.785363 5.978488 7.510284 6.606170 6.321734 7.365369 5.788162 3.756040 4.812338 2.502247 1.786680 0.000000 6.642616 5.509577 4.352199 5.572117 6.039409 3.055988 4.836540 2.177888 4.367000 3.114748 1.107503 6.398112 4.937280 6.608239 5.589835 6.366833 7.008030 5.480107 3.131325 5.218888 3.254232 1.780362 1.780789 0.000000 C10H13Cl 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 0 155.56 AuxInfo=1/0/N:4,5,11,10,9,6,2,8,3,7,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:24ClCC3CCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s1s3;s6;s7;s8s9;s8;s2;s4;s4;s4;s5;s5;s5;s6;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0854804 0.7795487 0.5059619 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= 4656 NPrTT= 22847 LenC2= 4423 LenP2D= 15085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.27D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -848.045066204083 -848.110727773475 -0.065661569392 -848.282937447574 -0.172209674099 -848.278800601417 0.004136846157 -848.301340725276 -0.022540123859 -848.302715412006 -0.001374686730 -848.302740598547 -0.000025186541 -848.302753331681 -0.000012733135 -848.302754272225 -0.000000940543 -848.302704369319 0.000049902906 -848.302704524007 -0.000000154689 -848.302704484716 0.000000039291 -848.302704578184 -0.000000093467 -848.302704581450 -0.000000003266 -848.302704581796 -0.000000000346 -848.302704581813 -0.000000000017 -848.302704581806 0.000000000007 -848.302704582 17 8.448566881540e+02 -3.332651654788e+03 9.699458027151e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033380. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.94D-15 1.33D-09 XBig12= 2.43D+02 6.75D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.94D-15 1.33D-09 XBig12= 5.21D+01 1.10D+00. 72 vectors produced by pass 2 Test12= 5.94D-15 1.33D-09 XBig12= 2.32D-01 4.65D-02. 72 vectors produced by pass 3 Test12= 5.94D-15 1.33D-09 XBig12= 1.35D-04 1.26D-03. 39 vectors produced by pass 4 Test12= 5.94D-15 1.33D-09 XBig12= 8.29D-09 8.10D-06. 5 vectors produced by pass 5 Test12= 5.94D-15 1.33D-09 XBig12= 9.41D-13 1.24D-07. 1 vectors produced by pass 6 Test12= 5.94D-15 1.33D-09 XBig12= 4.90D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 333 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.620 -2.709 126.440 0.322 -0.261 71.064 260.634 -14.829 234.669 0.377 -0.434 105.385 (Enter /mnt/data/applications/G09/g09/l716.exe) PT849S 2017-07-15T04:13:59.000+02:00 -100.69638 -9.95959 -9.92282 -9.92056 -9.91486 -9.90970 -9.90944 -9.90721 -9.89662 -9.88441 -9.88440 -9.17541 -7.00091 -6.98755 -6.98730 -0.80568 -0.75840 -0.73058 -0.68951 -0.66672 -0.61419 -0.61417 -0.56837 -0.53305 -0.50267 -0.44818 -0.43433 -0.40474 -0.39531 -0.38163 -0.37972 -0.36892 -0.36643 -0.34946 -0.33960 -0.33176 -0.32777 -0.31587 -0.29853 -0.29254 -0.28658 -0.27715 -0.25845 -0.22516 -0.20931 -0.04485 -0.03664 -0.01194 0.08440 0.08764 0.09609 0.11091 0.11330 0.12170 0.13219 0.14249 0.15122 0.15574 0.15619 0.17060 0.17472 0.18185 0.18824 0.19404 0.20513 0.20696 0.21888 0.23968 0.24661 0.24725 0.26224 0.28347 0.28598 0.29399 0.30493 0.31665 0.32824 0.33550 0.33746 0.35220 0.36366 0.38659 0.39230 0.39409 0.40777 0.41119 0.41975 0.43080 0.44543 0.45360 0.47407 0.48587 0.50566 0.53437 0.54827 0.55696 0.56357 0.61874 0.63680 0.65806 0.69753 0.71944 0.72194 0.74886 0.80092 0.81470 0.88403 0.89734 0.92254 0.95073 0.95910 0.96234 1.02603 1.05115 1.06082 1.07124 1.08864 1.09536 1.10992 1.12160 1.12869 1.16930 1.20590 1.22041 1.23003 1.26442 1.31235 1.37211 1.45880 5.89061 5.92112 5.93427 8.85619 22.30190 22.53297 22.55726 22.58912 22.62246 22.63134 22.67743 22.68866 22.70269 22.79318 217.76310 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 Cl C C C C C C C C C C H H H H H H H H H H H H H -0.078164 -0.228172 0.674667 -0.690622 -0.689832 -0.554000 -0.395554 0.445739 -0.216194 -0.408882 -0.815465 0.232009 0.208903 0.215271 0.230674 0.230814 0.215188 0.208383 0.235684 0.253041 0.237007 0.227026 0.225237 0.237241 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl C C C C C C C C C C -0.078164 0.003837 0.674667 -0.035774 -0.035447 -0.318317 -0.395554 0.445739 0.036848 -0.171875 -0.125961 0.00000 6.98715948e-01 -6.13246675e-01 1.97568884e-02 1.46619954e+02 -2.70862715e+00 1.26440307e+02 3.21689989e-01 -2.61330392e-01 7.10639849e+01 -19.9616 -8.9513 -5.5849 -4.7651 0.0017 0.0018 0.0019 11.9603 98.4164 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 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 -17.3461 8.9255 98.3998 120.7952 166.8597 211.7101 212.1819 242.9064 280.3276 306.4084 336.9200 357.2083 381.1666 459.2609 489.4498 548.0477 590.3294 611.4052 697.3394 735.1612 814.4238 855.3881 896.7508 917.8424 920.0105 953.2116 956.0422 995.8238 1013.4219 1048.1524 1083.0427 1115.2135 1124.5411 1155.0162 1186.1613 1233.7631 1282.5262 1319.0264 1327.0021 1376.5343 1376.8278 1395.7754 1398.0797 1401.1182 1463.4383 1466.7523 1468.0045 1473.1654 1474.1374 1479.6990 1487.7169 1584.7058 1607.2006 2975.7165 2976.0817 2978.5438 3024.8126 3056.8334 3068.3486 3077.6660 3080.4143 3084.9317 3085.7314 3112.6281 3132.1300 3166.6919 2.7442 1.0150 4.2347 3.1246 3.5282 3.7312 1.0631 1.0941 3.5536 2.7880 3.8549 7.3885 2.8158 2.9438 3.4929 3.2477 3.5892 5.1493 4.8887 3.5706 1.3026 3.1262 1.4245 2.4356 1.1890 1.3411 1.4352 1.5286 5.1268 1.5632 1.4911 2.6795 1.9745 1.4210 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