Gaussian 09 GINC-KIMIK2159 CBGUSER 000010977 EM64L-G09RevD.01 16-Apr-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 95.5065 0 1 AuxInfo=1/0/N:6,4,2,3,5,1/rA:17ClCCCCCHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24433.inp" -scrdir="/scratch/" chk=000010977.chk nprocshared=12 mem=21GB #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 000010977 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 3 0 0 0 0 0 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 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 5 3 4 7 8 5 9 10 6 11 12 13 14 15 16 17 1.7778 1.5332 1.5289 1.0972 1.0961 1.5258 1.0976 1.0973 1.5212 1.096 1.0962 1.0942 1.094 1.0946 1.0947 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 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 3 3 3 4 4 7 2 2 2 5 5 9 2 2 2 6 6 11 1 1 1 3 3 13 4 4 4 15 15 16 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 7 8 7 8 8 5 9 10 9 10 10 6 11 12 11 12 12 3 13 14 13 14 14 15 16 17 16 17 17 113.4559 108.8636 109.8017 109.2584 108.4758 106.7697 115.7981 108.7662 108.6919 108.9274 108.0195 106.2212 111.3716 109.7931 109.7852 109.2725 109.2609 107.2639 112.1684 107.5575 107.6995 110.603 110.38 108.286 111.0244 111.0061 110.2292 108.3225 108.0717 108.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 2 2 2 11 11 11 12 12 12 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 3 4 4 4 4 4 4 4 4 4 3 3 3 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 6 6 6 6 6 5 9 10 5 9 10 5 9 10 6 11 12 6 11 12 6 11 12 1 13 14 1 13 14 1 13 14 15 16 17 15 16 17 15 16 17 -177.9216 59.0712 -56.1689 -56.0381 -179.0453 65.7147 60.5186 -62.4886 -177.7287 -179.7815 59.0526 -58.6354 58.5553 -62.6107 179.7014 -57.4832 -178.6492 63.6629 -58.9649 61.1128 -179.0696 63.9574 -175.9649 -56.1472 178.9243 -60.998 58.8196 60.3511 -60.2027 -179.9253 -178.1794 61.2668 -58.4558 -61.1007 178.3455 58.6229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 102 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 17 17 17 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= 1953 NPrTT= 9203 LenC2= 1882 LenP2D= 6669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 4.33D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00305 0.00375 0.00392 0.00486 0.03450 0.03533 0.03564 0.04321 0.04786 0.04832 0.04923 0.05542 0.05584 0.05628 0.08296 0.08369 0.08745 0.12190 0.12248 0.12460 0.14267 0.15942 0.16001 0.16015 0.16111 0.20067 0.21370 0.21973 0.22182 0.23033 0.29096 0.29572 0.29760 0.31685 0.33855 0.34040 0.34063 0.34114 0.34131 0.34201 0.34259 0.34279 0.34341 0.34604 0.35051 RFO step: Lambda=-2.23381260D-07. 1 2 3 0.00171388 0.00000252 0.00000000 0.00000142 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.59498 2.91731 2.92139 2.09817 2.09289 2.88808 2.09247 2.10220 2.91721 2.09691 2.09616 2.08166 2.07972 2.09048 2.09091 2.08897 1.96445 1.90984 1.90459 1.90899 1.91345 1.85956 2.00080 1.92077 1.90625 1.90959 1.86299 1.85725 1.96881 1.90876 1.90367 1.91243 1.91168 1.85501 1.94100 1.82755 1.82127 1.96613 1.96759 1.92991 1.93606 1.93772 1.94580 1.87782 1.88212 1.88158 -3.12066 1.00140 -1.03145 -0.99430 3.12777 1.09492 1.03420 -1.12692 3.12341 3.13931 1.00639 -1.01554 1.01246 -1.12046 3.14080 -1.02058 3.12968 1.10776 -1.15120 0.89434 3.09342 1.01586 3.06141 -1.02270 3.01883 -1.21882 0.98027 1.03855 -1.04849 3.13640 -3.11377 1.08237 -1.01592 -1.08526 3.11088 1.01259 0.00000 0.00002 -0.00006 -0.00004 -0.00003 -0.00020 0.00001 -0.00002 0.00000 -0.00004 -0.00005 -0.00004 0.00000 -0.00003 -0.00004 0.00000 0.00004 -0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00007 0.00000 -0.00004 -0.00005 0.00001 0.00000 -0.00008 0.00005 0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00005 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00024 0.00000 -0.00011 -0.00012 -0.00013 -0.00010 0.00007 -0.00028 -0.00016 -0.00015 -0.00019 -0.00007 -0.00016 -0.00014 -0.00015 -0.00009 0.00028 -0.00003 -0.00011 -0.00010 -0.00011 0.00006 0.00020 0.00000 -0.00039 0.00018 0.00036 -0.00039 -0.00016 0.00021 0.00004 -0.00011 -0.00008 0.00013 -0.00027 -0.00021 -0.00035 0.00064 0.00009 -0.00001 0.00008 0.00009 -0.00012 0.00008 -0.00007 -0.00006 -0.00101 -0.00140 -0.00070 -0.00096 -0.00135 -0.00065 -0.00097 -0.00136 -0.00066 -0.00054 -0.00044 -0.00073 -0.00062 -0.00052 -0.00081 -0.00057 -0.00047 -0.00076 0.00074 0.00071 0.00131 0.00103 0.00100 0.00160 0.00085 0.00082 0.00142 0.00006 -0.00016 -0.00006 0.00014 -0.00008 0.00002 0.00018 -0.00004 0.00006 0.00000 0.00009 -0.00015 -0.00001 0.00003 -0.00074 -0.00001 0.00019 0.00014 -0.00002 0.00000 -0.00009 0.00015 0.00002 0.00001 0.00010 -0.00002 -0.00014 0.00027 -0.00003 -0.00014 0.00006 0.00029 0.00000 0.00011 -0.00054 0.00007 0.00005 -0.00035 0.00021 0.00014 -0.00008 0.00000 0.00012 0.00025 0.00008 0.00020 -0.00008 -0.00022 -0.00017 0.00006 0.00001 -0.00002 0.00007 -0.00007 -0.00006 -0.00141 -0.00092 -0.00105 -0.00156 -0.00106 -0.00119 -0.00141 -0.00092 -0.00105 -0.00151 -0.00131 -0.00164 -0.00129 -0.00110 -0.00143 -0.00127 -0.00107 -0.00141 0.00177 0.00198 0.00150 0.00156 0.00177 0.00129 0.00140 0.00161 0.00112 0.00010 -0.00003 0.00005 0.00007 -0.00007 0.00001 0.00017 0.00003 0.00011 0.00024 0.00009 -0.00026 -0.00014 -0.00010 -0.00085 0.00005 -0.00009 -0.00002 -0.00016 -0.00018 -0.00015 -0.00001 -0.00012 -0.00014 0.00001 0.00026 -0.00017 0.00016 -0.00012 -0.00026 0.00012 0.00050 0.00000 -0.00028 -0.00035 0.00043 -0.00033 -0.00051 0.00042 0.00017 -0.00020 -0.00008 0.00024 -0.00003 -0.00013 -0.00016 0.00056 -0.00012 -0.00018 0.00015 0.00010 -0.00015 0.00015 -0.00014 -0.00012 -0.00242 -0.00232 -0.00175 -0.00252 -0.00242 -0.00185 -0.00238 -0.00228 -0.00171 -0.00204 -0.00175 -0.00237 -0.00192 -0.00162 -0.00224 -0.00184 -0.00154 -0.00216 0.00251 0.00269 0.00281 0.00259 0.00277 0.00289 0.00225 0.00243 0.00255 0.00016 -0.00019 -0.00001 0.00021 -0.00014 0.00004 0.00035 -0.00001 0.00017 3.59522 2.91740 2.92113 2.09804 2.09279 2.88723 2.09252 2.10211 2.91719 2.09675 2.09598 2.08151 2.07971 2.09036 2.09077 2.08898 1.96472 1.90967 1.90475 1.90887 1.91319 1.85968 2.00130 1.92077 1.90597 1.90924 1.86342 1.85691 1.96829 1.90918 1.90384 1.91223 1.91160 1.85525 1.94097 1.82742 1.82111 1.96668 1.96747 1.92974 1.93621 1.93782 1.94566 1.87797 1.88198 1.88147 -3.12308 0.99909 -1.03320 -0.99682 3.12535 1.09307 1.03182 -1.12920 3.12170 3.13727 1.00464 -1.01791 1.01055 -1.12208 3.13856 -1.02242 3.12814 1.10559 -1.14869 0.89703 3.09623 1.01846 3.06418 -1.01981 3.02108 -1.21638 0.98281 1.03872 -1.04869 3.13639 -3.11356 1.08222 -1.01589 -1.08491 3.11087 1.01276 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000033 0.006656 0.001714 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.672803e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 5 3 4 7 8 5 9 10 6 11 12 13 14 15 16 17 1.9024 1.5438 1.5459 1.1103 1.1075 1.5283 1.1073 1.1124 1.5437 1.1096 1.1092 1.1016 1.1005 1.1062 1.1065 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 7 2 2 2 5 5 9 2 2 2 6 6 11 1 1 1 3 3 13 4 4 4 15 15 16 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 7 8 7 8 8 5 9 10 9 10 10 6 11 12 11 12 12 3 13 14 13 14 14 15 16 17 16 17 17 112.5548 109.4261 109.1248 109.3772 109.6325 106.5448 114.6375 110.052 109.2201 109.4116 106.7417 106.4125 112.8042 109.3638 109.0722 109.574 109.5313 106.2841 111.2111 104.7107 104.351 112.6508 112.7347 110.576 110.9282 111.0232 111.4863 107.5912 107.8378 107.8068 -DE/DX = 0.0|-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 = -0.0001|-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 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 4 4 4 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 2 2 2 11 11 11 12 12 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 3 4 4 4 4 4 4 4 4 3 3 3 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 6 6 6 6 5 9 10 5 9 10 5 9 10 6 11 12 6 11 12 6 11 12 1 13 14 1 13 14 1 13 14 15 16 17 15 16 17 15 16 -178.8008 57.3761 -59.0977 -56.969 179.2078 62.7341 59.2553 -64.5678 178.9584 179.8693 57.6618 -58.1861 58.0099 -64.1977 179.9545 -58.4748 179.3177 63.4698 -65.959 51.2418 177.24 58.2048 175.4056 -58.5962 172.9662 -69.833 56.1652 59.5046 -60.0743 179.7025 -178.4061 62.015 -58.2082 -62.1808 178.2403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 95.5065 AuxInfo=1/0/N:6,4,2,3,5,1/rA:17ClCCCCCHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.236371 0.000000 2.745105 1.533152 0.000000 4.651284 1.528943 2.560143 0.000000 1.777807 2.591257 1.525770 3.946845 0.000000 5.532475 2.519278 3.901885 1.521179 5.110327 0.000000 3.550853 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-0.45706 0.56269 -1.49538 -0.50073 0.05663 -0.20388 0.00665 -0.00570 -0.02783 -0.04577 -0.08609 0.04730 -0.05167 -0.09019 0.06242 -0.00923 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74380 1.22408 0.97345 1.01245 1.07894 0.92087 1.80128 1.78643 1.80123 0.22761 0.22849 0.22773 0.90260 0.71801 0.90123 0.94738 0.59557 0.93427 1.17427 0.81426 0.72687 0.59063 0.86155 0.90283 0.91082 0.03186 0.14778 0.16122 1.17427 0.81424 0.72649 0.58421 0.85307 0.90090 0.92016 0.00586 0.17697 0.18967 1.17426 0.81428 0.72690 0.58705 0.86397 0.89735 0.91409 0.05409 0.14369 0.18117 1.17432 0.81414 0.72884 0.77556 0.92256 0.77539 0.94945 0.16603 0.09316 0.24377 1.17422 0.81434 0.72679 0.67025 0.90078 0.90289 0.91932 0.18082 0.18609 0.21863 0.51809 0.29671 0.51595 0.27171 0.51590 0.26343 0.51594 0.28050 0.51944 0.28544 0.51888 0.28034 0.51485 0.22816 0.51572 0.21514 0.51509 0.27047 0.51535 0.27346 0.51597 0.26590 0.9625 1.8589 0.4746 2.1464 -49.4641 -46.1233 -45.1605 -4.1623 -1.2665 0.4595 -2.5481 0.7927 1.7555 -4.1623 -1.2665 0.4595 48.5905 19.6350 3.9951 12.8617 18.8401 2.2912 12.9242 7.0561 0.1327 0.1488 -1336.2529 -231.1573 -92.2044 -61.8954 -16.8746 -38.5842 3.1696 -9.7473 -2.7835 -257.4214 -232.2248 -57.6375 0.8947 -0.9245 -14.6588 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.5065 AuxInfo=1/0/N:6,4,2,3,5,1/rA:17ClCCCCCHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.356661 0.000000 2.838768 1.543772 0.000000 4.744822 1.545936 2.569818 0.000000 1.902380 2.585741 1.528304 3.953242 0.000000 5.690314 2.573503 3.950091 1.543720 5.158767 0.000000 3.746653 1.110305 2.180863 2.182129 2.818466 2.802898 0.000000 2.901225 1.107512 2.174886 2.183348 2.830035 2.809440 1.777553 0.000000 2.994062 2.186670 1.107286 2.802014 2.164868 4.245096 3.100476 2.543447 0.000000 3.803529 2.179779 1.112435 2.804650 2.133707 4.240619 2.527263 3.092255 1.777548 0.000000 5.376313 2.181460 2.794959 1.109639 4.224430 2.182234 2.539108 3.097347 3.114699 2.570153 0.000000 4.825911 2.177383 2.794364 1.109241 4.234366 2.181386 3.094499 2.531977 2.569002 3.132823 1.775382 0.000000 2.428334 2.820660 2.201332 4.269978 1.101568 5.289682 2.604286 3.117237 3.102513 2.566713 4.475456 4.791928 0.000000 2.422418 3.548249 2.201577 4.767545 1.100541 6.091475 3.822914 3.851888 2.531051 2.476364 4.898421 4.925471 1.810188 0.000000 5.476898 2.836495 4.273038 2.197002 5.326832 1.106236 3.160347 2.620618 4.473143 4.806064 3.107960 2.546971 5.494710 6.314287 0.000000 5.973492 2.842504 4.276305 2.198375 5.322249 1.106461 2.618875 3.175798 4.811622 4.460352 2.548268 3.108222 5.222968 6.296381 1.785458 0.000000 6.674091 3.537218 4.767446 2.203441 6.091862 1.105434 3.820622 3.823955 4.927998 4.929452 2.530242 2.528182 6.282718 6.957595 1.787436 1.787266 0.000000 6.2407018 1.0055928 0.9144870 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= 89 89 89 89 89 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 1953 NPrTT= 9203 LenC2= 1874 LenP2D= 6603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 4.54D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 89 89 89 89 89 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -656.643596763740 -656.697742341014 -0.054145577274 -656.819630385790 -0.121888044775 -656.820209262138 -0.000578876349 -656.821011054002 -0.000801791864 -656.821016628429 -0.000005574427 -656.821018864673 -0.000002236245 -656.821031606321 -0.000012741648 -656.821031682762 -0.000000076441 -656.821031681454 0.000000001308 -656.821031686672 -0.000000005218 -656.821031686752 -0.000000000079 -656.821031686754 -0.000000000003 -656.821031686760 -0.000000000005 -656.821031687 14 6.547867146606e+02 -2.132028907896e+03 5.292081100045e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9343404. IVT= 44504 IEndB= 44504 NGot= 2818572288 MDV= 2810141225 LenX= 2810141225 LenY= 2810132684 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.78692848e-01 7.31340388e-01 1.86720360e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.014075005 -0.037931055 -0.012440218 -0.004487588 0.001293476 0.000088639 0.001827462 -0.002022532 -0.004292700 -0.003373572 0.000215148 0.001664983 0.013390967 0.033305642 0.011983859 0.005547434 0.000285279 -0.001102157 0.000804734 -0.001520228 0.008449814 -0.002861175 -0.006612251 -0.001578785 -0.000724651 0.000790332 -0.007303742 0.000213501 0.008041768 0.003173872 0.001181534 0.008282820 0.001385721 -0.000945451 0.001920139 -0.007894997 -0.000210180 -0.000741847 0.005967805 -0.004055287 0.002969314 -0.002107652 -0.000802995 -0.006991477 -0.001737734 0.000805199 -0.001390941 0.007122982 0.007765073 0.000106411 -0.001379690 0.037931055 0.008799107 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -656.827531430399 -656.827558658348 -0.000027227949 -656.827558523322 0.000000135026 -656.827558943806 -0.000000420484 -656.827558946197 -0.000000002392 -656.827558947121 -0.000000000924 -656.827558947184 -0.000000000063 -656.827558947190 -0.000000000006 -656.827558947 8 6.543777921750e+02 -2.119656033102e+03 5.233133406570e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9342974. IVT= 44504 IEndB= 44504 NGot= 2818572288 MDV= 2810141225 LenX= 2810141225 LenY= 2810132684 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= 4095 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 O O O O O 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 -100.677017 -9.953181 -9.907282 -9.892456 -9.891775 -9.881286 -9.155725 -6.981273 -6.968029 -6.967776 -0.766036 -0.716891 -0.670345 -0.605916 -0.539774 -0.517838 -0.428749 -0.411975 -0.389264 -0.376063 -0.362339 -0.340023 -0.324251 -0.302351 -0.291557 -0.286354 -0.280208 -0.245027 -0.242551 -0.022210 0.080428 0.092196 0.103885 0.129939 0.139021 0.144280 0.146109 0.151527 0.178564 0.180676 0.183223 0.200520 0.209963 0.236675 0.242228 0.257594 0.275191 0.279371 0.288371 0.300189 0.310245 0.343369 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-0.47510 -0.74060 -0.80609 -0.09507 -1.14257 -0.87604 0.66820 0.02008 0.01395 -0.06976 0.28926 -0.13019 0.18189 -0.41458 0.96066 0.50036 0.56582 0.37276 -0.32057 -0.01607 -0.82379 -1.02943 -0.18487 -0.11279 -0.49925 -0.14485 -0.55387 -0.85103 -0.82696 0.15075 0.67651 -0.05304 0.16125 -1.51570 -1.37010 -0.11344 -0.10757 0.54742 -1.55479 0.30934 0.02905 -0.21730 0.00256 0.00452 -0.02697 -0.03705 -0.08265 0.05137 -0.05392 -0.09193 -0.05329 -0.00742 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74382 1.22405 0.97380 1.01268 1.07834 0.93093 1.80044 1.78726 1.79983 0.22809 0.22907 0.22822 0.88713 0.72037 0.87894 0.95882 0.67564 0.93352 1.17431 0.81428 0.72579 0.60560 0.85524 0.89748 0.90189 0.03447 0.15085 0.15785 1.17430 0.81426 0.72681 0.59614 0.84886 0.89297 0.91780 0.00451 0.16669 0.19354 1.17431 0.81430 0.72506 0.60590 0.85436 0.89020 0.90500 0.05426 0.14405 0.17524 1.17449 0.81409 0.73355 0.78521 0.91004 0.74115 0.91975 0.15440 0.13191 0.22180 1.17426 0.81437 0.72489 0.68527 0.89148 0.89674 0.91174 0.17990 0.19221 0.22019 0.51283 0.30564 0.51075 0.27646 0.51048 0.26372 0.50892 0.29055 0.51401 0.29675 0.51367 0.28978 0.51087 0.23455 0.51213 0.22289 0.51049 0.27594 0.51076 0.28022 0.51130 0.27254 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl C C C C C H H H H H H H H H H H -0.090958 -0.317758 -0.335887 -0.342677 -0.586392 -0.691057 0.181526 0.212783 0.225799 0.200530 0.189247 0.196544 0.254574 0.264976 0.213571 0.209020 0.216159 0.00000 4.74359214e-01 8.12997033e-01 2.87013965e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2057 2.0664 0.7295 2.5012 -50.4237 -46.0835 -45.2843 -4.7834 -1.9227 0.1951 -3.1599 1.1804 1.9795 -4.7834 -1.9227 0.1951 55.9708 20.1264 9.8656 13.9255 19.8437 6.0018 14.0116 6.9147 1.9840 0.3419 -1399.7705 -235.1785 -101.2471 -70.8676 -39.1390 -43.1980 -3.5665 -27.5499 -9.8614 -266.9546 -243.7864 -59.9710 -1.7824 -6.4499 -14.9537 0 -656.8275589 5.276E-9 6.155E-5 -2.3492991,0.8775662,1.4717329,-3.5563618,-1.4294725,0.1450494 C01 [X(C5H11Cl1)] 0.4743592 0.812997 0.287014 @ -0.000001636 -0.000005110 0.000010278 0.000085882 -0.000036172 -0.000014344 -0.000239235 -0.000050260 0.000166283 -0.000074063 0.000091483 -0.000055275 0.000215328 0.000013961 -0.000062772 -0.000061549 -0.000058303 0.000065099 0.000007948 0.000014126 -0.000035942 0.000023053 0.000023375 -0.000001916 -0.000019659 0.000032806 -0.000006253 0.000033674 -0.000022339 -0.000009271 0.000019124 -0.000046771 -0.000012661 0.000012881 -0.000025596 0.000044414 -0.000036966 0.000025595 -0.000036691 -0.000000671 0.000004247 -0.000002325 0.000020819 0.000030522 -0.000003364 0.000011361 0.000007719 -0.000039451 0.000003709 0.000000716 -0.000005811 95.5065 AuxInfo=1/0/N:6,4,2,3,5,1/rA:17ClCCCCCHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000010977 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H11Cl)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 95.5065 0 1 AuxInfo=1/0/N:6,4,2,3,5,1/rA:17ClCCCCCHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7632.inp" -scrdir="/scratch/" chk=000010977-Freq.chk nprocshared=8 mem=21GB #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 000010977 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 3 0 0 0 0 0 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 (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| 0.000337 0.000081 0.017794 0.004628 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.398359e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 285.1373352202 90 200 90 29 29 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.5065 AuxInfo=1/0/N:6,4,2,3,5,1/rA:17ClCCCCCHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.356661 0.000000 2.838768 1.543772 0.000000 4.744822 1.545935 2.569818 0.000000 1.902380 2.585741 1.528304 3.953242 0.000000 5.690314 2.573503 3.950091 1.543721 5.158767 0.000000 3.746654 1.110305 2.180864 2.182129 2.818466 2.802897 0.000000 2.901225 1.107512 2.174887 2.183348 2.830036 2.809439 1.777554 0.000000 2.994062 2.186670 1.107286 2.802014 2.164868 4.245096 3.100477 2.543447 0.000000 3.803530 2.179778 1.112436 2.804650 2.133707 4.240619 2.527263 3.092255 1.777549 0.000000 5.376313 2.181460 2.794959 1.109639 4.224430 2.182235 2.539108 3.097347 3.114699 2.570153 0.000000 4.825912 2.177384 2.794365 1.109242 4.234366 2.181387 3.094500 2.531977 2.569003 3.132824 1.775382 0.000000 2.428334 2.820660 2.201332 4.269978 1.101568 5.289682 2.604286 3.117237 3.102513 2.566713 4.475455 4.791929 0.000000 2.422418 3.548248 2.201576 4.767544 1.100540 6.091474 3.822915 3.851888 2.531050 2.476364 4.898421 4.925471 1.810188 0.000000 5.476898 2.836495 4.273038 2.197002 5.326832 1.106236 3.160346 2.620618 4.473143 4.806064 3.107960 2.546971 5.494710 6.314286 0.000000 5.973493 2.842504 4.276305 2.198375 5.322249 1.106460 2.618875 3.175798 4.811622 4.460352 2.548268 3.108221 5.222968 6.296381 1.785458 0.000000 6.674091 3.537219 4.767447 2.203441 6.091862 1.105434 3.820622 3.823955 4.927999 4.929452 2.530243 2.528182 6.282719 6.957595 1.787437 1.787266 0.000000 C5H11Cl C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.5065 AuxInfo=1/0/N:6,4,2,3,5,1/rA:17ClCCCCCHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;; 6.2407011 1.0055928 0.9144869 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= 1953 NPrTT= 9203 LenC2= 1874 LenP2D= 6603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 4.54D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 89 89 89 89 89 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -656.662258810774 -656.709391172246 -0.047132361472 -656.825010629055 -0.115619456810 -656.824863819067 0.000146809989 -656.827160664149 -0.002296845082 -656.827536898983 -0.000376234835 -656.827541079277 -0.000004180293 -656.827585212964 -0.000044133688 -656.827585257744 -0.000000044780 -656.827585256792 0.000000000952 -656.827585270154 -0.000000013362 -656.827585270827 -0.000000000672 -656.827585270837 -0.000000000010 -656.827585270836 0.000000000000 -656.827585271 14 6.543776555719e+02 -2.119655757068e+03 5.233131810055e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9342766. IVT= 44296 IEndB= 44296 NGot= 2818572288 MDV= 2810141433 LenX= 2810141433 LenY= 2810132892 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= 4095 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 2818572024 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9336474. 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.28D-15 1.85D-09 XBig12= 6.13D+01 2.77D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.28D-15 1.85D-09 XBig12= 1.93D+00 4.54D-01. 51 vectors produced by pass 2 Test12= 3.28D-15 1.85D-09 XBig12= 1.11D-02 1.59D-02. 49 vectors produced by pass 3 Test12= 3.28D-15 1.85D-09 XBig12= 1.13D-06 1.52D-04. 18 vectors produced by pass 4 Test12= 3.28D-15 1.85D-09 XBig12= 4.70D-11 8.78D-07. 3 vectors produced by pass 5 Test12= 3.28D-15 1.85D-09 XBig12= 1.75D-15 6.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 223 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.718 3.417 63.718 0.784 2.106 51.584 92.461 14.025 108.003 3.263 7.587 83.177 (Enter /mnt/data/applications/G09/g09/l716.exe) PT181S 2017-04-16T23:01:58.000+02:00 -100.67702 -9.95318 -9.90729 -9.89246 -9.89178 -9.88129 -9.15573 -6.98128 -6.96804 -6.96778 -0.76604 -0.71689 -0.67035 -0.60592 -0.53978 -0.51784 -0.42875 -0.41198 -0.38927 -0.37607 -0.36234 -0.34002 -0.32425 -0.30235 -0.29156 -0.28636 -0.28021 -0.24503 -0.24256 -0.02221 0.08043 0.09220 0.10388 0.12994 0.13902 0.14428 0.14610 0.15153 0.17857 0.18068 0.18322 0.20052 0.20996 0.23667 0.24223 0.25759 0.27519 0.27938 0.28836 0.30018 0.31025 0.34337 0.35095 0.36915 0.40938 0.42920 0.43700 0.47742 0.49751 0.56466 0.61749 0.71282 0.74752 0.74950 0.83355 0.89110 0.92969 0.97376 0.98269 1.00533 1.02528 1.08002 1.08706 1.10242 1.13321 1.14125 1.17902 1.20288 1.25272 1.41277 5.91130 5.92259 5.93803 8.65910 22.46389 22.55562 22.61255 22.64795 22.66592 217.53071 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl C C C C C H H H H H H H H H H H -0.090985 -0.317832 -0.335957 -0.342713 -0.586341 -0.691040 0.181540 0.212825 0.225822 0.200568 0.189270 0.196549 0.254570 0.264980 0.213574 0.209020 0.216151 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Cl C C C C C -0.090985 0.076533 0.090432 0.043106 -0.066791 -0.052295 0.00000 5.49964407e-01 7.95607483e-01 1.82049528e-01 7.17183100e+01 3.41654627e+00 6.37177516e+01 7.83875385e-01 2.10561823e+00 5.15844146e+01 -2.7451 0.0011 0.0018 0.0028 11.8685 12.6500 67.9580 76.2495 131.5973 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 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 67.8032 76.1705 131.5945 183.9662 222.5021 267.3370 384.2259 439.5754 592.8023 731.2141 782.9089 839.2496 910.3052 921.3795 988.5701 1052.1835 1065.6676 1095.7083 1112.6876 1183.2356 1210.8320 1265.5284 1276.9136 1291.0037 1301.7769 1342.3658 1364.3347 1390.4489 1445.1828 1449.9165 1468.0967 1476.1406 1477.0534 1487.4519 2955.1758 2961.9100 2969.9285 2974.0514 3006.2237 3023.3432 3043.9877 3051.5721 3070.6187 3073.8392 3129.4535 1.7081 3.8564 2.6319 2.2274 1.1474 2.6192 2.7117 2.9515 4.3333 1.0919 1.2831 1.5110 1.5836 1.5073 2.0936 1.9394 1.5830 1.7305 2.1201 1.5615 1.4130 1.2444 1.2664 1.0761 1.1381 1.4446 1.6353 1.2206 1.0792 1.1017 1.0690 1.0646 1.0436 1.0829 1.0644 1.0597 1.0633 1.0362 1.0964 1.0933 1.0819 1.0779 1.1005 1.0995 1.1111 0.0046 0.0132 0.0269 0.0444 0.0335 0.1103 0.2359 0.3360 0.8972 0.3440 0.4634 0.6270 0.7731 0.7539 1.2055 1.2650 1.0592 1.2241 1.5465 1.2880 1.2206 1.1743 1.2166 1.0567 1.1363 1.5337 1.7934 1.3904 1.3280 1.3646 1.3575 1.3668 1.3415 1.4117 5.4767 5.4775 5.5256 5.4000 5.8382 5.8880 5.9065 5.9141 6.1137 6.1208 6.4113 0.6019 1.4824 0.5456 0.9317 0.1255 1.4622 0.1963 3.4324 22.3638 15.0577 3.5938 3.2208 11.1266 8.0279 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