Gaussian 09 GINC-KIMIK2023 CBGUSER 000265094 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 135.52730000000003 0 1 AuxInfo=1/0/N:7,8,5,6,9,3,4,1,2/rA:22ClOCCCCCCCHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s5;s6s7;s1s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10633.inp" -scrdir="/scratch/" chk=000265094.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265094 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 (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 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 4 22 4 5 9 10 6 11 7 12 13 8 14 15 8 16 17 18 19 20 21 1.7959 1.4451 0.9727 1.5479 1.5383 1.5283 1.1209 1.5351 1.1118 1.5339 1.1085 1.1063 1.5331 1.1048 1.1086 1.5349 1.1078 1.1064 1.1073 1.1066 1.1105 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 4 4 4 4 5 5 9 2 2 2 3 3 6 3 3 3 7 7 12 4 4 4 8 8 14 5 5 5 8 8 16 6 6 6 7 7 18 1 1 1 3 3 20 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 22 5 9 10 9 10 10 3 6 11 6 11 11 7 12 13 12 13 13 8 14 15 14 15 15 8 16 17 16 17 17 7 18 19 18 19 19 3 20 21 20 21 21 111.2112 109.4994 109.2691 108.0112 112.1308 109.2535 108.5845 104.0125 110.3064 107.2841 111.889 111.6985 111.3056 111.1673 109.614 110.3107 109.7636 110.1168 105.7242 110.428 110.4901 109.4665 110.2663 110.1726 105.9219 111.6002 109.7378 109.7536 109.7949 109.9013 105.8933 111.2423 109.9385 109.7647 109.8734 109.914 105.9724 109.4389 107.4806 107.3207 110.696 112.96 108.7454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 22 22 22 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 5 5 5 10 10 10 2 2 2 3 3 3 11 11 11 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 6 11 2 6 11 2 6 11 2 6 11 7 12 13 7 12 13 7 12 13 1 20 21 1 20 21 1 20 21 8 14 15 8 14 15 8 14 15 8 16 17 8 16 17 8 16 17 7 18 19 7 18 19 7 18 19 6 18 19 6 18 19 6 18 19 -168.634 -48.498 72.8935 176.0211 56.9601 -68.5824 -60.807 -179.868 54.5895 57.1415 -61.9195 172.538 -56.1649 -177.6939 66.2869 -177.6272 60.8438 -55.1754 61.943 -59.586 -175.6052 172.8451 54.5611 -67.6567 -65.5605 176.1555 53.9376 55.2567 -63.0273 174.7548 -171.9354 65.8037 -50.4723 -56.6637 -178.9247 64.7994 69.0946 -53.1663 -169.4422 56.2718 -65.6678 178.3573 177.7134 55.7738 -60.2012 -66.2921 171.7684 55.7934 55.189 -66.7483 177.059 177.5813 55.644 -60.5487 -65.8548 172.2079 56.0152 -55.4848 66.4904 -177.268 66.4219 -171.603 -55.3613 -177.4852 -55.51 60.7316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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= 3570 NPrTT= 17247 LenC2= 3437 LenP2D= 12120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.84D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00407 0.00494 0.00509 0.00612 0.00907 0.01876 0.01918 0.03630 0.03784 0.04098 0.04257 0.04420 0.04676 0.04836 0.04867 0.04957 0.05543 0.05586 0.05717 0.06133 0.06247 0.07344 0.08025 0.08080 0.08094 0.08213 0.08691 0.09583 0.12008 0.13460 0.13883 0.14959 0.15936 0.16153 0.17136 0.18031 0.18904 0.20525 0.23176 0.27449 0.27675 0.27909 0.28923 0.29147 0.29466 0.30095 0.31665 0.32405 0.32619 0.32763 0.32797 0.32855 0.32935 0.32970 0.33031 0.33041 0.33207 0.33533 0.39485 0.51955 RFO step: Lambda=-1.38928020D-06. 1 2 3 0.00136022 0.00000324 0.00000000 0.00000719 0.00000666 0.00000666 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.59023 2.79371 1.87250 2.92552 2.92851 2.89578 2.09557 2.91583 2.10873 2.92202 2.08811 2.09935 2.92440 2.09745 2.09428 2.92368 2.09608 2.09105 2.09680 2.09065 2.07389 2.08315 1.89932 1.91554 1.90638 1.86645 1.97704 1.90451 1.89054 1.86056 1.94827 1.91076 1.94286 1.90292 1.89781 1.95054 1.90070 1.90602 1.93023 1.91024 1.86395 1.94155 1.91294 1.89091 1.92368 1.92009 1.87313 1.94187 1.90693 1.91795 1.90743 1.92245 1.86556 1.93271 1.91079 1.91617 1.90645 1.93122 1.86519 1.93960 1.83565 1.82953 1.95079 1.96289 1.93758 -3.01700 -0.89197 1.21024 3.11733 0.98888 -1.10474 -0.98865 -3.11711 1.07246 1.05364 -1.07481 3.11475 -0.97964 -3.11729 1.13645 -3.11540 1.03014 -0.99930 1.06032 -1.07733 -3.10677 3.03648 0.99156 -1.20169 -1.10587 3.13240 0.93915 1.00949 -1.03543 3.05451 -3.07309 1.07827 -0.96047 -0.99632 -3.12815 1.11630 1.10032 -1.03151 -3.07024 0.97405 -1.13355 3.10797 3.09472 0.98712 -1.05455 -1.13960 3.03599 0.99432 0.96994 -1.13314 3.10759 3.09553 0.99245 -1.05000 -1.12548 3.05462 1.01217 -0.95658 1.14908 -3.08543 1.15073 -3.02680 -0.97813 -3.08789 -0.98223 1.06644 0.00015 -0.00012 -0.00024 0.00036 -0.00004 -0.00012 -0.00005 -0.00012 -0.00005 -0.00006 0.00008 -0.00001 -0.00005 0.00001 0.00001 -0.00004 0.00003 0.00005 0.00004 0.00003 0.00000 0.00003 0.00034 0.00000 0.00017 -0.00006 -0.00013 0.00003 0.00000 0.00008 -0.00003 0.00001 -0.00004 -0.00001 -0.00001 -0.00004 0.00006 0.00000 -0.00002 0.00004 -0.00003 0.00001 0.00002 -0.00004 -0.00001 0.00003 -0.00002 0.00007 -0.00003 -0.00001 0.00000 -0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00003 -0.00003 -0.00002 -0.00011 0.00009 0.00000 0.00000 0.00008 -0.00006 -0.00002 -0.00004 -0.00006 -0.00002 -0.00001 0.00003 -0.00008 -0.00007 -0.00003 -0.00003 -0.00002 0.00002 0.00004 0.00007 0.00007 -0.00008 -0.00006 -0.00005 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00005 0.00001 0.00003 0.00000 -0.00004 -0.00002 -0.00002 -0.00003 0.00000 0.00004 0.00003 0.00006 0.00000 -0.00001 0.00002 0.00000 -0.00004 0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00004 0.00000 0.00000 -0.00004 -0.00001 0.00003 -0.00002 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00114 0.00001 -0.00025 0.00067 0.00044 -0.00033 0.00006 0.00008 -0.00023 -0.00026 -0.00001 -0.00017 0.00007 -0.00013 -0.00017 -0.00037 -0.00009 -0.00005 -0.00013 0.00000 -0.00001 -0.00028 0.00152 0.00005 0.00036 -0.00023 0.00017 -0.00011 -0.00027 0.00029 -0.00016 -0.00048 0.00041 0.00001 -0.00007 0.00000 0.00051 0.00026 -0.00044 -0.00004 -0.00030 -0.00012 0.00044 0.00012 -0.00007 0.00004 -0.00042 0.00004 0.00026 -0.00009 0.00011 -0.00017 -0.00015 0.00001 0.00022 0.00035 0.00000 -0.00040 -0.00017 -0.00014 -0.00076 0.00010 0.00019 0.00055 -0.00014 -0.00174 -0.00114 -0.00166 -0.00090 -0.00114 -0.00131 -0.00040 -0.00064 -0.00081 -0.00066 -0.00090 -0.00107 0.00075 0.00096 0.00089 0.00013 0.00033 0.00027 0.00044 0.00064 0.00058 -0.00147 -0.00054 -0.00108 -0.00102 -0.00009 -0.00063 -0.00124 -0.00031 -0.00085 0.00022 0.00008 0.00027 0.00075 0.00061 0.00080 0.00097 0.00083 0.00102 0.00040 0.00007 0.00016 0.00074 0.00041 0.00050 0.00010 -0.00024 -0.00015 0.00019 0.00005 -0.00008 0.00062 0.00047 0.00035 0.00008 -0.00006 -0.00018 -0.00090 -0.00063 -0.00107 -0.00048 -0.00021 -0.00065 -0.00071 -0.00043 -0.00087 0.00078 -0.00059 -0.00042 0.00065 -0.00057 -0.00051 -0.00019 -0.00045 0.00004 -0.00006 0.00026 0.00009 -0.00026 0.00007 0.00017 0.00004 0.00014 0.00024 0.00020 0.00012 0.00006 0.00026 0.00057 0.00061 0.00072 -0.00030 -0.00082 -0.00022 0.00003 -0.00057 -0.00009 0.00085 -0.00002 -0.00007 -0.00010 0.00007 -0.00029 -0.00016 0.00017 0.00036 -0.00017 0.00064 -0.00037 -0.00043 0.00009 0.00020 -0.00016 0.00028 -0.00024 0.00017 0.00016 0.00011 -0.00052 0.00018 -0.00012 -0.00012 0.00046 0.00006 -0.00048 -0.00063 0.00097 -0.00082 0.00027 0.00042 -0.00026 -0.00399 -0.00443 -0.00404 -0.00152 -0.00103 -0.00086 -0.00165 -0.00117 -0.00099 -0.00141 -0.00093 -0.00075 0.00067 0.00060 0.00106 -0.00013 -0.00020 0.00025 0.00053 0.00046 0.00092 0.00141 0.00043 0.00023 0.00216 0.00118 0.00098 0.00137 0.00039 0.00019 0.00197 0.00168 0.00233 0.00119 0.00090 0.00154 0.00103 0.00074 0.00138 -0.00054 -0.00077 -0.00010 -0.00074 -0.00096 -0.00030 -0.00063 -0.00086 -0.00019 -0.00073 -0.00134 -0.00061 -0.00071 -0.00131 -0.00059 -0.00073 -0.00134 -0.00061 0.00063 0.00089 0.00062 0.00062 0.00088 0.00061 0.00015 0.00041 0.00014 0.00192 -0.00058 -0.00068 0.00132 -0.00014 -0.00084 -0.00014 -0.00036 -0.00019 -0.00033 0.00025 -0.00008 -0.00019 -0.00005 0.00000 -0.00033 0.00004 0.00019 0.00008 0.00012 0.00006 -0.00001 0.00209 0.00067 0.00107 -0.00054 -0.00066 -0.00033 -0.00024 -0.00028 -0.00025 0.00038 0.00040 -0.00006 -0.00018 0.00007 0.00022 0.00010 -0.00027 0.00032 -0.00047 0.00053 0.00006 -0.00031 0.00002 0.00023 -0.00058 0.00033 0.00002 0.00008 0.00027 -0.00007 -0.00067 0.00019 0.00009 0.00022 0.00046 -0.00034 -0.00065 -0.00078 0.00021 -0.00072 0.00049 0.00100 -0.00035 -0.00573 -0.00557 -0.00570 -0.00242 -0.00217 -0.00216 -0.00206 -0.00181 -0.00180 -0.00208 -0.00183 -0.00182 0.00142 0.00156 0.00194 0.00000 0.00013 0.00052 0.00097 0.00110 0.00149 -0.00006 -0.00013 -0.00084 0.00114 0.00108 0.00036 0.00013 0.00006 -0.00065 0.00219 0.00176 0.00260 0.00193 0.00151 0.00235 0.00199 0.00157 0.00241 -0.00014 -0.00070 0.00005 0.00001 -0.00055 0.00020 -0.00053 -0.00109 -0.00034 -0.00054 -0.00129 -0.00069 -0.00008 -0.00084 -0.00024 -0.00064 -0.00140 -0.00080 -0.00027 0.00026 -0.00045 0.00014 0.00067 -0.00004 -0.00055 -0.00002 -0.00073 3.59215 2.79313 1.87183 2.92684 2.92837 2.89494 2.09544 2.91547 2.10854 2.92170 2.08837 2.09926 2.92421 2.09739 2.09428 2.92335 2.09612 2.09124 2.09688 2.09077 2.07395 2.08313 1.90141 1.91621 1.90745 1.86591 1.97639 1.90417 1.89030 1.86028 1.94801 1.91114 1.94326 1.90285 1.89763 1.95061 1.90092 1.90612 1.92997 1.91056 1.86347 1.94208 1.91300 1.89059 1.92370 1.92033 1.87254 1.94220 1.90695 1.91803 1.90770 1.92238 1.86489 1.93290 1.91088 1.91639 1.90691 1.93088 1.86454 1.93882 1.83586 1.82881 1.95128 1.96389 1.93723 -3.02273 -0.89754 1.20454 3.11492 0.98671 -1.10690 -0.99071 -3.11892 1.07066 1.05156 -1.07664 3.11293 -0.97822 -3.11573 1.13840 -3.11540 1.03027 -0.99878 1.06128 -1.07623 -3.10528 3.03642 0.99143 -1.20253 -1.10472 3.13347 0.93951 1.00962 -1.03537 3.05386 -3.07090 1.08003 -0.95786 -0.99439 -3.12664 1.11865 1.10231 -1.02994 -3.06784 0.97391 -1.13425 3.10802 3.09473 0.98657 -1.05435 -1.14014 3.03489 0.99397 0.96941 -1.13443 3.10690 3.09545 0.99161 -1.05024 -1.12613 3.05322 1.01137 -0.95685 1.14934 -3.08589 1.15087 -3.02613 -0.97817 -3.08844 -0.98225 1.06571 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000360 0.000067 0.005990 0.001361 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.225457e-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 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 4 22 4 5 9 10 6 11 7 12 13 8 14 15 8 16 17 18 19 20 21 1.8999 1.4784 0.9909 1.5481 1.5497 1.5324 1.1089 1.543 1.1159 1.5463 1.105 1.1109 1.5475 1.1099 1.1082 1.5471 1.1092 1.1065 1.1096 1.1063 1.0975 1.1024 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 4 4 4 4 5 5 9 2 2 2 3 3 6 3 3 3 7 7 12 4 4 4 8 8 14 5 5 5 8 8 16 6 6 6 7 7 18 1 1 1 3 3 20 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 22 5 9 10 9 10 10 3 6 11 6 11 11 7 12 13 12 13 13 8 14 15 14 15 15 8 16 17 16 17 17 7 18 19 18 19 19 3 20 21 20 21 21 108.8229 109.7521 109.2277 106.9397 113.2763 109.1202 108.3199 106.6022 111.6274 109.4785 111.3176 109.0291 108.7363 111.7577 108.9019 109.2069 110.5942 109.4487 106.7963 111.2425 109.6033 108.3409 110.2187 110.0132 107.3223 111.2608 109.259 109.8902 109.2876 110.1483 106.8885 110.7361 109.48 109.7883 109.2317 110.651 106.8676 111.1306 105.1751 104.8246 111.7721 112.4653 111.0151 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 22 22 22 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 5 5 5 10 10 10 2 2 2 3 3 3 11 11 11 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 6 11 2 6 11 2 6 11 2 6 11 7 12 13 7 12 13 7 12 13 1 20 21 1 20 21 1 20 21 8 14 15 8 14 15 8 14 15 8 16 17 8 16 17 8 16 17 7 18 19 7 18 19 7 18 19 6 18 19 6 18 19 6 18 -172.8613 -51.106 69.3416 178.61 56.6586 -63.2969 -56.6458 -178.5972 61.4473 60.3691 -61.5823 178.4622 -56.1294 -178.6076 65.114 -178.4992 59.0227 -57.2557 60.7516 -61.7266 -178.005 173.9776 56.8123 -68.8516 -63.3615 179.4732 53.8093 57.8396 -59.3258 175.0103 -176.0751 61.7803 -55.0306 -57.0849 -179.2296 63.9595 63.0437 -59.1009 -175.9118 55.8088 -64.9476 178.0734 177.3144 56.5579 -60.421 -65.2944 173.9491 56.9702 55.5736 -64.9242 178.0519 177.361 56.8632 -60.1607 -64.4855 175.0167 57.9928 -54.8079 65.8376 -176.7822 65.9317 -173.4228 -56.0425 -176.9231 -56.2776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135.52730000000003 AuxInfo=1/0/N:7,8,5,6,9,3,4,1,2/rA:22ClOCCCCCCCHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s5;s6s7;s1s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.374523 0.000000 2.718102 2.359586 0.000000 4.106901 1.445135 1.547891 0.000000 3.197126 3.733556 1.538282 2.520294 0.000000 5.267830 2.446387 2.554275 1.535125 2.969111 0.000000 4.584025 4.221570 2.534423 2.942272 1.533922 2.532071 0.000000 5.519446 3.790823 2.977757 2.519863 2.538184 1.533057 1.534922 0.000000 1.795917 2.800802 1.528342 2.508622 2.544307 3.887031 3.900650 4.382223 0.000000 2.848282 2.552997 1.120950 2.173820 2.181751 2.796610 2.793296 3.355337 2.164338 0.000000 4.457880 2.068649 2.214651 1.111820 2.861597 2.198418 3.423364 2.862946 2.736676 3.114962 0.000000 2.761172 4.529479 2.177122 3.486346 1.108493 3.972658 2.175220 3.495686 2.799128 2.507960 3.870537 0.000000 3.567012 4.114089 2.184446 2.817188 1.106349 3.403950 2.178137 2.841045 2.764689 3.104669 2.711102 1.765639 0.000000 6.209650 2.762407 3.514392 2.182786 3.971352 1.104801 3.491956 2.178120 4.687438 3.804826 2.503627 5.018691 4.229977 0.000000 5.392019 2.629723 2.834706 2.172531 3.396917 1.108599 2.831933 2.179778 4.219507 2.617616 3.102181 4.221269 4.094256 1.766794 0.000000 4.696035 4.416232 2.825099 3.380009 2.174338 2.831152 1.107757 2.175948 4.243158 2.624475 4.116764 2.482592 3.089962 3.837309 2.681462 0.000000 5.204241 5.281426 3.492340 3.942642 2.173550 3.490045 1.106430 2.176319 4.709687 3.804710 4.247198 2.510701 2.486756 4.330336 3.839574 1.767088 0.000000 5.851493 4.173806 3.419212 2.820608 2.839746 2.175781 2.176584 1.107261 4.602963 4.069106 2.716531 3.844974 2.695960 2.489854 3.093572 3.089686 2.484858 0.000000 6.490254 4.603372 3.974843 3.480688 3.494889 2.173082 2.176633 1.106630 5.432879 4.163397 3.868780 4.330011 3.847799 2.518183 2.489587 2.483239 2.518654 1.767770 0.000000 2.378373 2.400018 2.183724 2.714161 3.509288 4.158857 4.711566 4.979087 1.110496 2.529099 2.990922 3.828277 3.774831 4.815784 4.382561 4.949732 5.622512 5.247432 5.990408 0.000000 2.371311 3.332233 2.206666 2.852663 2.793086 4.269160 4.218454 4.599198 1.103514 3.110566 2.632357 3.119988 2.555692 4.952970 4.833646 4.795366 4.879779 4.553289 5.699660 1.799604 0.000000 5.344288 0.972672 3.234951 2.012870 4.487663 2.567654 4.762676 4.038803 3.737688 3.406761 2.430785 5.366596 4.805409 2.481629 2.752414 4.965415 5.804233 4.366846 4.712237 3.290459 4.156855 0.000000 2.1100837 0.8763593 0.6558236 -9.89844 -9.89609 -9.89139 -9.88905 -9.15571 -6.98097 -6.96772 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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 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 -100.67517 -18.75589 -9.95204 -9.93334 -9.90604 -9.89844 -9.89609 -9.89139 -9.88905 -9.15571 -6.98097 -6.96772 -6.96747 -0.93962 -0.78598 -0.75081 -0.68476 -0.66856 -0.59321 -0.56009 -0.52780 -0.50524 -0.46175 -0.42828 -0.41254 -0.39619 -0.39194 -0.36873 -0.36306 -0.34361 -0.33466 -0.32099 -0.30217 -0.29544 -0.28253 -0.27700 -0.26152 -0.23907 -0.23687 -0.21845 0.01780 0.04848 0.08078 0.09817 0.10407 0.10779 0.12171 0.13051 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2.628139 1.108930 2.151001 2.181075 2.766870 2.805449 3.354892 2.155498 0.000000 4.560599 2.128609 2.183667 1.115890 2.791027 2.175355 3.361110 2.806659 2.754493 3.077494 0.000000 2.824487 4.595963 2.175318 3.488590 1.104982 3.971743 2.194066 3.515421 2.806371 2.511954 3.795704 0.000000 3.676026 4.143152 2.183682 2.807606 1.110926 3.385561 2.183810 2.837276 2.799746 3.096212 2.603637 1.778931 0.000000 6.327726 2.770537 3.511432 2.182184 3.977076 1.109922 3.512007 2.194085 4.689356 3.774656 2.499080 5.022328 4.213064 0.000000 5.475659 2.697249 2.806982 2.164534 3.373523 1.108243 2.829057 2.190191 4.191259 2.561872 3.082887 4.195293 4.059982 1.786791 0.000000 4.802562 4.515778 2.841603 3.398204 2.180065 2.830820 1.109195 2.181206 4.264966 2.631543 4.057518 2.503252 3.095641 3.843984 2.662516 0.000000 5.309334 5.373453 3.519054 3.974876 2.186229 3.508278 1.106536 2.190312 4.751835 3.819550 4.174393 2.536269 2.499585 4.356398 3.844531 1.779848 0.000000 5.963120 4.208849 3.422338 2.832119 2.838237 2.184318 2.180768 1.109581 4.625073 4.051176 2.631143 3.847649 2.671105 2.506622 3.102317 3.093023 2.495945 0.000000 6.626858 4.674962 4.000807 3.507193 3.516716 2.185867 2.196571 1.106324 5.469449 4.168726 3.815440 4.363018 3.851691 2.530923 2.512990 2.502801 2.546915 1.779748 0.000000 2.430123 2.444111 2.190925 2.746532 3.532520 4.185405 4.749342 5.029731 1.097455 2.507431 3.089551 3.815888 3.809029 4.845099 4.367391 4.959571 5.659777 5.290510 6.035871 0.000000 2.428250 3.331473 2.203261 2.858073 2.817104 4.281918 4.257755 4.641664 1.102353 3.095591 2.648206 3.116145 2.589606 4.964970 4.814960 4.816635 4.921691 4.581959 5.741502 1.813085 0.000000 5.518629 0.990886 3.295663 2.027981 4.538507 2.617116 4.842820 4.084487 3.762176 3.500903 2.449456 5.422041 4.791994 2.470583 2.866245 5.067800 5.871389 4.353613 4.760986 3.361660 4.139320 0.000000 2.0433128 0.8396660 0.6277542 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= 123 123 123 123 123 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 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= 3570 NPrTT= 17247 LenC2= 3424 LenP2D= 12049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.96D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -809.059776036976 -809.104644175431 -0.044868138455 -809.269839202818 -0.165195027387 -809.269767377455 0.000071825363 -809.273878842835 -0.004111465380 -809.273925405488 -0.000046562653 -809.273936374316 -0.000010968828 -809.273872147381 0.000064226935 -809.273872238148 -0.000000090768 -809.273872326279 -0.000000088131 -809.273872373089 -0.000000046810 -809.273872373989 -0.000000000900 -809.273872374045 -0.000000000056 -809.273872374036 0.000000000009 -809.273872374 14 8.064771720758e+02 -3.024866091485e+03 8.502411442382e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31102358. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.43870011e+00 2.45820927e-01 5.09825999e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029572183 -0.018757469 -0.012937071 -0.017483463 0.013195755 -0.010185282 0.005383648 -0.000918274 0.005554849 -0.001034862 -0.000274064 -0.007525186 -0.004655950 -0.007651271 -0.004041898 0.001840536 -0.001771233 0.001204868 0.002081843 -0.007644519 -0.000063822 0.010095533 -0.003811526 -0.000340982 0.015250651 0.026515363 0.007733864 0.001569068 0.001384588 0.008135043 0.002093078 -0.008574205 0.002187257 0.000516035 0.001755418 0.000170331 0.001060218 0.001596244 0.002817636 0.001337608 0.002665525 0.002794785 -0.003480585 -0.000754052 0.000131269 -0.000431850 0.001529209 -0.001070685 0.000386070 -0.000560368 0.000545253 -0.001334455 -0.000041597 0.001607212 0.000731542 0.000068987 -0.000034833 0.001954584 -0.006720960 0.000997291 0.002355223 -0.001347652 -0.000174415 0.011337709 0.010116102 0.002494516 0.029572183 0.007663875 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -809.280855829490 -809.280896871702 -0.000041042211 -809.280895789380 0.000001082322 -809.280897646940 -0.000001857560 -809.280811263800 0.000086383140 -809.280811440083 -0.000000176283 -809.280811424900 0.000000015183 -809.280811474375 -0.000000049475 -809.280811475622 -0.000000001247 -809.280811475665 -0.000000000043 -809.280811475670 -0.000000000005 -809.280811475669 0.000000000001 -809.280811476 12 8.061471950215e+02 -3.007625560632e+03 8.418059054822e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31101638. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 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 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 -100.672337 -18.763650 -9.957133 -9.941244 -9.910935 -9.902732 -9.900959 -9.895873 -9.894331 -9.151080 -6.976540 -6.963423 -6.963143 -0.930828 -0.771656 -0.742486 -0.685174 -0.669521 -0.598607 -0.557501 -0.529939 -0.506988 -0.459726 -0.425810 -0.413525 -0.396680 -0.388521 -0.369074 -0.360960 -0.342281 -0.329741 -0.321468 -0.303843 -0.299942 -0.284992 -0.278459 -0.266167 -0.239531 -0.237791 -0.222881 -0.015515 0.038843 0.075386 0.098349 0.100044 0.106439 0.119467 0.125258 0.132157 0.148884 0.156919 0.167722 0.171586 0.176180 0.181520 0.194139 0.196625 0.204544 0.214166 0.222959 0.255266 0.259612 0.275568 0.292582 0.295252 0.300310 0.335806 0.344242 0.351378 0.358044 0.372609 0.393442 0.415677 0.420482 0.444456 0.458155 0.474035 0.477755 0.489846 0.523321 0.551180 0.608641 0.635769 0.716974 0.725054 0.731852 0.757866 0.775614 0.793622 0.827738 0.894401 0.904621 0.952771 0.960723 0.981081 0.999436 1.020876 1.033544 1.068422 1.104009 1.129695 1.137005 1.156086 1.180433 1.203089 1.232236 1.245768 1.342108 1.426169 1.444288 1.735888 5.920119 5.932571 5.948570 8.707900 22.431737 22.556653 22.579518 22.618054 22.654323 22.675969 22.677921 41.527229 217.585607 137.017126 29.118240 15.960328 15.957456 15.957461 15.957067 15.958456 15.958367 15.957681 21.398259 20.480031 20.497044 20.497474 2.512295 1.702273 2.031689 1.863527 1.518695 1.760764 1.518257 1.476015 1.068935 1.529831 1.050994 1.003147 1.116403 1.307705 1.259903 1.327025 1.271702 1.852574 1.245298 1.252498 1.576454 1.108469 1.600060 1.640197 2.293183 2.273704 2.197008 2.429457 1.521558 1.273607 1.142659 1.109311 1.152961 1.066627 1.221921 1.138083 1.284673 1.715224 1.264751 1.407592 1.229929 1.360964 1.342695 1.368297 1.291551 1.285112 1.474595 1.485482 1.446994 1.149574 1.433385 1.514631 1.602291 1.605109 2.010753 1.609501 1.425482 1.624055 1.505889 1.735223 2.337142 2.252888 2.358888 2.390490 2.405673 2.181129 2.324076 2.156448 2.188830 2.991903 2.599589 2.629908 2.406800 2.616577 2.661126 2.710182 2.975307 3.066794 3.029191 3.132535 3.113458 2.821237 2.999882 3.319213 2.951378 2.844111 2.638195 2.733414 2.730552 2.657275 2.745275 2.688204 2.747473 2.796568 2.694046 2.996430 3.006235 4.857337 16.522989 16.547391 16.545450 34.775721 57.418476 57.411133 57.410239 57.401631 57.365342 57.384874 57.387509 105.847446 561.750611 8.061471950215D+02 PT425.700S Mon Mar 5 16:06:32 2018 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 O C C C C C C C H H H H H H H H H H H H H -0.038104 -0.460359 0.004253 -0.095043 -0.425271 -0.463303 -0.408648 -0.395509 -0.714932 0.249583 0.203391 0.229603 0.193914 0.190395 0.220922 0.199825 0.205219 0.198758 0.205603 0.313060 0.248662 0.337979 0.00000 -9.90273 -9.90096 -9.89587 -9.89433 -9.15108 -6.97654 -6.96342 -6.96314 -0.93083 -0.77166 -0.74249 -0.68517 -0.66952 -0.59861 -0.55750 -0.52994 -0.50699 -0.45973 -0.42581 -0.41352 -0.39668 -0.38852 -0.36907 -0.36096 -0.34228 -0.32974 -0.32147 -0.30384 -0.29994 -0.28499 -0.27846 -0.26617 -0.23953 -0.23779 -0.22288 -0.01552 0.03884 0.07539 0.09835 0.10004 0.10644 0.11947 0.12526 0.13216 0.14888 0.15692 0.16772 0.17159 0.17618 0.18152 0.19414 0.19662 0.20454 0.21417 0.22296 0.25527 0.25961 0.27557 0.29258 0.29525 0.30031 0.33581 0.34424 0.35138 0.35804 0.37261 0.39344 0.41568 0.42048 0.44446 0.45815 0.47404 0.47775 0.48985 0.52332 0.55118 0.60864 0.63577 0.71697 0.72505 0.73185 0.75787 0.77561 0.79362 0.82774 0.89440 0.90462 0.95277 0.96072 0.98108 0.99944 1.02088 1.03354 1.06842 1.10401 1.12970 1.13701 1.15609 1.18043 1.20309 1.23224 1.24577 1.34211 1.42617 1.44429 1.73589 5.92012 5.93257 5.94857 8.70790 22.43174 22.55665 22.57952 22.61805 22.65432 22.67597 22.67792 41.52723 217.58561 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 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 -100.67234 -18.76365 -9.95713 -9.94124 -9.91093 -9.90273 -9.90096 -9.89587 -9.89433 -9.15108 -6.97654 -6.96342 -6.96314 -0.93083 -0.77166 -0.74249 -0.68517 -0.66952 -0.59861 -0.55750 -0.52994 -0.50699 -0.45973 -0.42581 -0.41352 -0.39668 -0.38852 -0.36907 -0.36096 -0.34228 -0.32974 -0.32147 -0.30384 -0.29994 -0.28499 -0.27846 -0.26617 -0.23953 -0.23779 -0.22288 -0.01552 0.03884 0.07539 0.09835 0.10004 0.10644 0.11947 0.12526 0.13216 0.14888 0.15692 0.16772 0.17159 0.17618 0.18152 0.19414 0.19662 0.20454 0.21417 0.22296 0.25527 0.25961 0.27557 0.29258 0.29525 0.30031 0.33581 0.34424 0.35138 0.35804 0.37261 0.39344 0.41568 0.42048 0.44446 0.45815 0.47404 0.47775 0.48985 0.52332 0.55118 0.60864 0.63577 0.71697 0.72505 0.73185 0.75787 0.77561 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74382 1.22405 0.97391 1.01222 1.07912 0.92845 1.79167 1.79617 1.79975 0.22870 0.22838 0.22818 0.77634 0.83347 0.87839 0.78570 0.85442 0.92888 1.13236 0.85945 0.94328 0.92840 1.15856 0.97404 1.30261 0.41769 0.24465 0.50588 1.17432 0.81410 0.72743 0.52533 0.84238 0.86857 0.91468 -0.04759 0.02334 0.15001 1.17448 0.81407 0.74154 0.55002 0.88685 0.72986 0.91125 0.07279 0.02141 0.17269 1.17429 0.81423 0.72147 0.63253 0.88687 0.87012 0.90293 0.10266 0.13363 0.18186 1.17430 0.81420 0.72456 0.62613 0.87005 0.87853 0.91246 0.10475 0.14279 0.19795 1.17430 0.81426 0.72276 0.62760 0.85367 0.89565 0.90570 0.06339 0.15467 0.18984 1.17430 0.81428 0.72339 0.62235 0.89829 0.84742 0.90798 0.15293 0.06567 0.18711 1.17447 0.81403 0.73048 0.82429 0.78436 0.88033 0.91378 0.10053 0.21546 0.22768 0.51120 0.24653 0.51567 0.30058 0.51185 0.25645 0.51246 0.29902 0.51371 0.29980 0.51047 0.27118 0.51295 0.28781 0.51448 0.28009 0.51320 0.29126 0.51449 0.27825 0.50849 0.17986 0.51145 0.24280 0.48860 0.17403 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 O C C C C C C C H H H H H H H H H H H H H -0.091621 -0.466925 0.007441 -0.074940 -0.420588 -0.445721 -0.401834 -0.393720 -0.665410 0.242277 0.183749 0.231698 0.188527 0.186487 0.218343 0.199240 0.205430 0.195538 0.207258 0.311652 0.245750 0.337370 0.00000 1.57060799e+00 2.31957671e-01 5.46260929e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9921 0.5896 1.3885 4.2676 -70.3887 -61.0719 -61.8177 1.1575 -1.6666 1.9612 -5.9626 3.3542 2.6084 1.1575 -1.6666 1.9612 99.8332 26.0937 5.2753 33.5302 16.0140 4.8402 20.8646 4.0563 5.1567 0.0833 -1661.0911 -584.7418 -136.8052 -39.0933 -32.3695 13.6837 -0.4037 -27.7756 -8.2287 -350.3494 -281.6701 -136.7089 2.1963 -2.8342 -8.2700 0 -809.2808115 2.245E-9 1.141E-4 -4.4330324,2.4937368,1.9392955,0.8605632,-1.2391076,1.458079 C01 [X(C7H13Cl1O1)] 1.570608 0.2319577 0.5462609 @ -0.000073514 -0.000124606 -0.000061942 0.000531362 -0.000039292 0.000081817 -0.000260441 -0.000101575 0.000059763 0.000128288 0.000319984 -0.000122916 0.000023397 0.000079297 -0.000048261 -0.000078435 -0.000121436 0.000153587 -0.000037638 0.000193915 0.000065569 -0.000178580 0.000033287 -0.000041869 0.000149799 -0.000108703 -0.000107260 0.000005804 0.000010726 0.000046523 0.000035019 0.000008160 -0.000052718 -0.000034962 -0.000090377 -0.000001538 -0.000059408 -0.000018316 -0.000012126 0.000028243 -0.000005816 -0.000019188 0.000007443 0.000058691 0.000002570 -0.000005032 -0.000072368 -0.000013165 0.000021275 -0.000058960 -0.000009270 0.000072623 0.000001706 0.000043477 0.000026606 -0.000047661 0.000037548 0.000048342 0.000043592 0.000052197 -0.000054766 0.000056352 0.000013820 -0.000295425 -0.000016600 -0.000066619 135.52730000000003 AuxInfo=1/0/N:7,8,5,6,9,3,4,1,2/rA:22ClOCCCCCCCHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s5;s6s7;s1s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000265094 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H13ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 135.52730000000003 0 1 AuxInfo=1/0/N:7,8,5,6,9,3,4,1,2/rA:22ClOCCCCCCCHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s5;s6s7;s1s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11034.inp" -scrdir="/scratch/" chk=000265094-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 000265094 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 (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| 0.000637 0.000167 0.018688 0.004878 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.696953e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 550.3916573815 124 280 124 40 40 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 0 135.52730000000003 AuxInfo=1/0/N:7,8,5,6,9,3,4,1,2/rA:22ClOCCCCCCCHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s5;s6s7;s1s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.537091 0.000000 2.838439 2.426955 0.000000 4.226881 1.478368 1.548118 0.000000 3.303298 3.806200 1.549699 2.533734 0.000000 5.385722 2.499578 2.552309 1.542992 2.969912 0.000000 4.702743 4.319907 2.563008 2.975680 1.546269 2.546357 0.000000 5.652972 3.865132 3.001631 2.550677 2.553346 1.547526 1.547147 0.000000 1.899869 2.823658 1.532381 2.511449 2.574215 3.892235 3.940802 4.419833 0.000000 2.974244 2.628138 1.108931 2.151001 2.181075 2.766870 2.805448 3.354892 2.155499 0.000000 4.560599 2.128609 2.183666 1.115889 2.791027 2.175354 3.361109 2.806658 2.754493 3.077494 0.000000 2.824487 4.595963 2.175318 3.488590 1.104982 3.971743 2.194066 3.515421 2.806371 2.511954 3.795703 0.000000 3.676025 4.143151 2.183682 2.807606 1.110926 3.385561 2.183810 2.837276 2.799745 3.096212 2.603636 1.778931 0.000000 6.327726 2.770537 3.511432 2.182184 3.977076 1.109922 3.512007 2.194085 4.689356 3.774656 2.499079 5.022328 4.213064 0.000000 5.475660 2.697249 2.806982 2.164534 3.373523 1.108243 2.829057 2.190191 4.191260 2.561872 3.082886 4.195293 4.059983 1.786791 0.000000 4.802563 4.515777 2.841603 3.398204 2.180065 2.830820 1.109196 2.181206 4.264965 2.631543 4.057518 2.503252 3.095641 3.843984 2.662516 0.000000 5.309334 5.373453 3.519054 3.974876 2.186229 3.508278 1.106536 2.190312 4.751835 3.819550 4.174392 2.536269 2.499586 4.356399 3.844531 1.779849 0.000000 5.963120 4.208849 3.422337 2.832118 2.838237 2.184317 2.180768 1.109581 4.625073 4.051175 2.631142 3.847649 2.671105 2.506621 3.102317 3.093023 2.495946 0.000000 6.626858 4.674962 4.000807 3.507193 3.516715 2.185868 2.196571 1.106325 5.469448 4.168725 3.815439 4.363018 3.851691 2.530924 2.512990 2.502801 2.546914 1.779748 0.000000 2.430123 2.444110 2.190924 2.746532 3.532520 4.185405 4.749342 5.029731 1.097454 2.507431 3.089551 3.815888 3.809028 4.845099 4.367391 4.959570 5.659777 5.290509 6.035871 0.000000 2.428250 3.331473 2.203262 2.858073 2.817105 4.281918 4.257755 4.641663 1.102354 3.095592 2.648206 3.116145 2.589605 4.964970 4.814961 4.816635 4.921692 4.581958 5.741502 1.813086 0.000000 5.518630 0.990887 3.295662 2.027981 4.538507 2.617116 4.842819 4.084487 3.762177 3.500903 2.449456 5.422041 4.791994 2.470583 2.866244 5.067799 5.871388 4.353612 4.760986 3.361660 4.139320 0.000000 C7H13ClO 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 0 135.52730000000003 AuxInfo=1/0/N:7,8,5,6,9,3,4,1,2/rA:22ClOCCCCCCCHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s5;s6s7;s1s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.0433132 0.8396659 0.6277542 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= 3570 NPrTT= 17247 LenC2= 3424 LenP2D= 12049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.96D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -809.075584638728 -809.116596793355 -0.041012154628 -809.275254404085 -0.158657610730 -809.275179424057 0.000074980028 -809.280601006509 -0.005421582452 -809.280655948723 -0.000054942213 -809.280670874329 -0.000014925607 -809.280725067538 -0.000054193208 -809.280725026303 0.000000041234 -809.280725216928 -0.000000190625 -809.280725243289 -0.000000026361 -809.280725246880 -0.000000003590 -809.280725246953 -0.000000000074 -809.280725246951 0.000000000002 -809.280725246948 0.000000000003 -809.280725247 15 8.061474825283e+02 -3.007625776247e+03 8.418059110901e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31101846. IVT= 66418 IEndB= 66418 NGot= 939524096 MDV= 909422554 LenX= 909422554 LenY= 909406737 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= 7750 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31100377. 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= 7750 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= 4.87D-15 1.45D-09 XBig12= 8.85D+01 4.06D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.87D-15 1.45D-09 XBig12= 6.72D+00 5.82D-01. 66 vectors produced by pass 2 Test12= 4.87D-15 1.45D-09 XBig12= 2.69D-02 1.98D-02. 66 vectors produced by pass 3 Test12= 4.87D-15 1.45D-09 XBig12= 4.97D-06 2.14D-04. 32 vectors produced by pass 4 Test12= 4.87D-15 1.45D-09 XBig12= 2.67D-10 2.04D-06. 3 vectors produced by pass 5 Test12= 4.87D-15 1.45D-09 XBig12= 1.13D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 299 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.352 5.220 85.817 2.690 1.483 67.009 146.367 14.353 132.257 10.052 3.144 117.430 (Enter /mnt/data/applications/G09/g09/l716.exe) PT617.800S Mon Mar 5 16:09:12 2018 -100.67235 -18.76365 -9.95712 -9.94124 -9.91093 -9.90272 -9.90096 -9.89587 -9.89432 -9.15109 -6.97655 -6.96343 -6.96315 -0.93083 -0.77165 -0.74248 -0.68518 -0.66952 -0.59861 -0.55750 -0.52994 -0.50699 -0.45971 -0.42579 -0.41353 -0.39668 -0.38852 -0.36908 -0.36097 -0.34229 -0.32974 -0.32147 -0.30385 -0.29994 -0.28499 -0.27846 -0.26617 -0.23954 -0.23779 -0.22288 -0.01551 0.03885 0.07540 0.09835 0.10005 0.10644 0.11947 0.12526 0.13216 0.14889 0.15692 0.16772 0.17159 0.17618 0.18152 0.19415 0.19662 0.20455 0.21416 0.22296 0.25527 0.25962 0.27556 0.29259 0.29525 0.30031 0.33582 0.34425 0.35138 0.35805 0.37261 0.39345 0.41571 0.42051 0.44449 0.45816 0.47403 0.47775 0.48985 0.52333 0.55118 0.60865 0.63578 0.71701 0.72511 0.73184 0.75786 0.77560 0.79364 0.82775 0.89441 0.90464 0.95277 0.96072 0.98107 0.99945 1.02088 1.03356 1.06840 1.10402 1.12970 1.13701 1.15608 1.18043 1.20310 1.23224 1.24576 1.34211 1.42617 1.44428 1.73589 5.92013 5.93259 5.94854 8.70789 22.43175 22.55666 22.57953 22.61806 22.65433 22.67598 22.67793 41.52723 217.58560 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 O C C C C C C C H H H H H H H H H H H H H -0.091634 -0.466935 0.007204 -0.074740 -0.420454 -0.445523 -0.401682 -0.394041 -0.665273 0.242321 0.183666 0.231687 0.188464 0.186439 0.218280 0.199182 0.205404 0.195609 0.207313 0.311621 0.245722 0.337367 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl O C C C C C C C -0.091634 -0.129568 0.249525 0.108926 -0.000302 -0.040803 0.002905 0.008882 -0.107930 0.00000 1.60244209e+00 1.34481183e-01 4.82950196e-01 1.00352238e+02 5.21998564e+00 8.58166197e+01 2.68980567e+00 1.48317015e+00 6.70085020e+01 -20.6375 -8.7216 -0.0027 -0.0024 -0.0015 21.1150 70.7410 101.8329 148.7583 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 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