Gaussian 09 GINC-KIMIK2110 CBGUSER 000136732 EM64L-G09RevD.01 10-Jul-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 119.5279 0 1 AuxInfo=1/0/N:8,7,5,6,3,4,2,1/E:(3,4)(5,6)/rA:21ClCCCCCCCHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22680.inp" -scrdir="/scratch/" chk=000136732.chk nprocshared=8 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 000136732 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 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 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 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 2 3 4 8 5 9 10 6 11 12 7 13 14 7 15 16 17 18 19 20 21 1.8056 1.5403 1.5403 1.5326 1.5298 1.0974 1.0985 1.5295 1.0985 1.0974 1.5249 1.0962 1.0962 1.5251 1.0962 1.0962 1.097 1.0958 1.0961 1.096 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 5 5 9 2 2 2 6 6 11 3 3 3 7 7 13 4 4 4 7 7 15 5 5 5 6 6 17 2 2 2 19 19 20 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 7 7 7 7 7 7 8 8 8 8 8 8 3 4 8 4 8 8 5 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 7 15 16 15 16 16 6 17 18 17 18 18 19 20 21 20 21 21 109.3135 109.3086 107.3222 110.5668 110.1257 110.1375 113.3534 110.5905 109.1112 109.2608 108.0784 106.1648 113.3701 109.1085 110.586 108.0823 109.2553 106.1553 111.6554 110.1625 109.3511 109.604 109.4156 106.5149 111.6459 109.3638 110.1679 109.4163 109.6005 106.5093 111.8435 109.3382 109.6714 109.3369 109.6723 106.8484 111.4121 111.4153 111.0144 107.8751 107.4635 107.4675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 4 4 4 8 8 8 1 1 1 3 3 3 8 8 8 1 1 1 3 3 3 4 4 4 2 2 2 9 9 9 10 10 10 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 2 2 2 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 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 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 7 7 7 7 7 7 7 7 7 5 9 10 5 9 10 5 9 10 6 11 12 6 11 12 6 11 12 19 20 21 19 20 21 19 20 21 7 13 14 7 13 14 7 13 14 7 15 16 7 15 16 7 15 16 6 17 18 6 17 18 6 17 18 5 17 18 5 17 18 5 17 18 69.2209 -53.8744 -170.2927 -51.1585 -174.2537 69.3279 -173.1047 63.8 -52.6184 -69.2154 170.2841 53.8814 51.1669 -69.3336 174.2637 173.1062 52.6057 -63.797 -60.2659 60.2614 -179.9987 -179.1653 -58.638 61.1019 58.6343 179.1616 -61.0985 53.4151 -68.6141 174.6481 177.2398 55.2105 -61.5272 -67.6546 170.3161 53.5784 -53.4126 -174.6488 68.6095 67.6673 -53.569 -170.3106 -177.2391 61.5246 -55.217 -54.3361 66.9118 -176.2374 68.0141 -170.738 -53.8873 -175.5316 -54.2837 62.567 54.3303 -66.9184 176.231 175.536 54.2873 -62.5633 -68.0179 170.7334 53.8828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 3081 NPrTT= 14741 LenC2= 3027 LenP2D= 10777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.01D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00335 0.00524 0.00606 0.00611 0.01866 0.01926 0.03137 0.03779 0.03845 0.04302 0.04815 0.04875 0.05067 0.05480 0.05491 0.05668 0.05796 0.06283 0.07170 0.07896 0.08084 0.08128 0.08155 0.08420 0.08429 0.08644 0.08979 0.12054 0.12260 0.14345 0.14869 0.15906 0.16000 0.16337 0.16732 0.18651 0.21613 0.26419 0.27704 0.28172 0.29086 0.29401 0.29913 0.31072 0.33848 0.33931 0.33970 0.34022 0.34059 0.34105 0.34108 0.34120 0.34128 0.34137 0.34178 0.34646 0.36255 RFO step: Lambda=-1.46702428D-07. 1 2 0.00050670 0.00000019 0.00000048 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.70815 2.91451 2.91451 2.89658 2.92038 2.08887 2.10190 2.92038 2.10190 2.08887 2.92276 2.09165 2.09177 2.92275 2.09177 2.09165 2.09861 2.09147 2.08479 2.08479 2.09392 1.85815 1.85815 1.82975 1.96095 1.97200 1.97199 1.98373 1.90971 1.85686 1.93601 1.90549 1.86679 1.98373 1.85686 1.90972 1.90549 1.93601 1.86680 1.94367 1.90019 1.90826 1.91090 1.92807 1.87111 1.94367 1.90825 1.90019 1.92808 1.91091 1.87111 1.93574 1.91031 1.92083 1.91032 1.92084 1.86441 1.93886 1.93886 1.91192 1.89165 1.89062 1.89062 1.18190 -0.99284 -3.00379 -0.84570 -3.02044 1.25180 -3.10209 1.00636 -1.00459 -1.18190 3.00380 0.99284 0.84571 -1.25179 3.02044 3.10209 1.00460 -1.00635 -1.05356 1.05358 -3.14158 -3.06980 -0.96266 1.12537 0.96267 3.06981 -1.12535 0.91912 -1.18951 3.05470 3.07964 0.97101 -1.06797 -1.15068 3.02388 0.98490 -0.91913 -3.05471 1.18951 1.15066 -0.98492 -3.02389 -3.07965 1.06796 -0.97102 -0.97737 1.13215 -3.10709 1.12497 -3.04870 -1.00475 -3.10147 -0.99196 1.05198 0.97737 -1.13214 3.10709 3.10147 0.99196 -1.05199 -1.12497 3.04870 1.00475 -0.00006 -0.00011 -0.00011 -0.00008 0.00004 0.00002 0.00002 0.00004 0.00002 0.00002 -0.00004 0.00001 0.00003 -0.00004 0.00003 0.00001 0.00003 0.00003 0.00002 0.00002 0.00004 0.00000 0.00000 0.00003 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00083 -0.00013 -0.00013 0.00002 -0.00001 0.00003 -0.00012 -0.00001 -0.00012 0.00003 -0.00004 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00003 -0.00005 0.00003 0.00003 -0.00007 -0.00007 -0.00007 0.00012 0.00016 -0.00007 -0.00007 0.00005 0.00014 0.00023 -0.00015 -0.00010 -0.00016 0.00005 0.00023 0.00013 -0.00010 -0.00015 -0.00016 0.00008 0.00009 -0.00004 0.00008 -0.00005 -0.00016 0.00008 -0.00004 0.00009 -0.00005 0.00008 -0.00016 0.00020 -0.00001 -0.00004 -0.00002 -0.00004 -0.00011 0.00013 0.00013 0.00004 -0.00006 -0.00013 -0.00013 0.00013 0.00019 0.00018 0.00017 0.00023 0.00023 0.00019 0.00025 0.00025 -0.00013 -0.00019 -0.00018 -0.00017 -0.00023 -0.00023 -0.00019 -0.00025 -0.00025 -0.00005 0.00005 0.00000 0.00000 0.00010 0.00005 -0.00010 0.00000 -0.00005 -0.00034 -0.00055 -0.00039 -0.00025 -0.00045 -0.00029 -0.00060 -0.00080 -0.00064 0.00035 0.00039 0.00055 0.00060 0.00064 0.00081 0.00025 0.00029 0.00045 0.00040 0.00050 0.00034 0.00061 0.00071 0.00055 0.00043 0.00053 0.00037 -0.00040 -0.00050 -0.00034 -0.00043 -0.00053 -0.00037 -0.00061 -0.00071 -0.00055 0.00003 -0.00035 -0.00035 -0.00031 0.00015 0.00003 0.00015 0.00014 0.00015 0.00003 -0.00012 0.00006 0.00012 -0.00012 0.00012 0.00006 0.00012 0.00012 0.00003 0.00003 0.00018 0.00016 0.00016 0.00026 -0.00004 -0.00023 -0.00023 0.00000 -0.00023 0.00029 -0.00004 -0.00001 0.00000 0.00001 0.00029 -0.00023 -0.00001 -0.00004 -0.00001 0.00003 0.00007 -0.00011 0.00012 -0.00020 0.00009 0.00003 -0.00011 0.00007 -0.00020 0.00011 0.00009 0.00008 0.00009 -0.00013 0.00008 -0.00013 0.00001 -0.00005 -0.00005 -0.00004 0.00003 0.00006 0.00006 -0.00002 0.00021 0.00017 -0.00029 -0.00006 -0.00010 0.00027 0.00050 0.00046 0.00001 -0.00018 -0.00021 0.00029 0.00009 0.00006 -0.00028 -0.00047 -0.00050 0.00002 -0.00002 0.00000 -0.00022 -0.00025 -0.00024 0.00025 0.00021 0.00023 -0.00002 -0.00024 -0.00033 -0.00035 -0.00057 -0.00066 -0.00039 -0.00060 -0.00069 0.00003 0.00034 0.00024 0.00040 0.00070 0.00061 0.00036 0.00067 0.00058 0.00035 0.00056 0.00055 0.00054 0.00075 0.00074 0.00060 0.00081 0.00081 -0.00036 -0.00057 -0.00056 -0.00061 -0.00082 -0.00081 -0.00055 -0.00076 -0.00075 -0.00080 -0.00048 -0.00048 -0.00029 0.00013 0.00006 0.00003 0.00013 0.00003 0.00007 -0.00016 0.00003 0.00010 -0.00015 0.00010 0.00003 0.00009 0.00007 0.00006 0.00006 0.00011 0.00009 0.00009 0.00038 0.00012 -0.00030 -0.00030 0.00005 -0.00009 0.00052 -0.00019 -0.00011 -0.00016 0.00006 0.00052 -0.00010 -0.00011 -0.00019 -0.00017 0.00011 0.00016 -0.00015 0.00020 -0.00025 -0.00007 0.00011 -0.00015 0.00016 -0.00026 0.00019 -0.00007 0.00028 0.00007 -0.00017 0.00007 -0.00017 -0.00009 0.00008 0.00008 0.00000 -0.00003 -0.00007 -0.00006 0.00011 0.00040 0.00036 -0.00012 0.00017 0.00013 0.00047 0.00075 0.00071 -0.00011 -0.00037 -0.00040 0.00012 -0.00014 -0.00017 -0.00047 -0.00072 -0.00075 -0.00003 0.00003 0.00000 -0.00022 -0.00016 -0.00019 0.00015 0.00022 0.00019 -0.00037 -0.00079 -0.00071 -0.00060 -0.00102 -0.00095 -0.00098 -0.00140 -0.00133 0.00038 0.00073 0.00080 0.00100 0.00135 0.00142 0.00061 0.00096 0.00103 0.00075 0.00106 0.00089 0.00115 0.00146 0.00129 0.00104 0.00135 0.00118 -0.00075 -0.00107 -0.00089 -0.00104 -0.00135 -0.00118 -0.00116 -0.00147 -0.00130 3.70735 2.91403 2.91403 2.89629 2.92051 2.08893 2.10193 2.92051 2.10193 2.08893 2.92260 2.09168 2.09187 2.92260 2.09187 2.09168 2.09870 2.09155 2.08485 2.08485 2.09402 1.85824 1.85824 1.83013 1.96107 1.97169 1.97169 1.98379 1.90962 1.85739 1.93582 1.90538 1.86663 1.98379 1.85739 1.90962 1.90538 1.93582 1.86663 1.94378 1.90035 1.90811 1.91110 1.92782 1.87104 1.94378 1.90811 1.90036 1.92782 1.91110 1.87104 1.93602 1.91038 1.92066 1.91039 1.92066 1.86432 1.93894 1.93894 1.91191 1.89161 1.89056 1.89056 1.18201 -0.99245 -3.00343 -0.84582 -3.02028 1.25192 -3.10162 1.00711 -1.00388 -1.18201 3.00343 0.99245 0.84582 -1.25192 3.02028 3.10162 1.00388 -1.00711 -1.05360 1.05361 -3.14159 -3.07002 -0.96282 1.12518 0.96283 3.07003 -1.12516 0.91875 -1.19030 3.05398 3.07904 0.96999 -1.06892 -1.15166 3.02248 0.98357 -0.91875 -3.05398 1.19030 1.15166 -0.98357 -3.02247 -3.07904 1.06892 -0.96999 -0.97662 1.13321 -3.10620 1.12612 -3.04724 -1.00346 -3.10044 -0.99061 1.05316 0.97662 -1.13321 3.10620 3.10043 0.99061 -1.05317 -1.12613 3.04723 1.00346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000022 0.002013 0.000507 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.914681e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 2 3 4 8 5 9 10 6 11 12 7 13 14 7 15 16 17 18 19 20 21 1.9623 1.5423 1.5423 1.5328 1.5454 1.1054 1.1123 1.5454 1.1123 1.1054 1.5467 1.1069 1.1069 1.5467 1.1069 1.1069 1.1105 1.1068 1.1032 1.1032 1.1081 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 2 5 5 9 2 2 2 6 6 11 3 3 3 7 7 13 4 4 4 7 7 15 5 5 5 6 6 17 2 2 2 19 19 20 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 7 7 7 7 7 7 8 8 8 8 8 8 3 4 8 4 8 8 5 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 7 15 16 15 16 16 6 17 18 17 18 18 19 20 21 20 21 21 106.4641 106.4642 104.837 112.3544 112.9871 112.9869 113.6594 109.4185 106.3905 110.9255 109.1768 106.9591 113.6593 106.3904 109.4188 109.1765 110.9253 106.9595 111.3639 108.8731 109.335 109.4867 110.4705 107.2068 111.3638 109.3347 108.873 110.4708 109.487 107.2067 110.9095 109.4529 110.0553 109.4531 110.0557 106.823 111.0886 111.0887 109.5447 108.3834 108.3246 108.3245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D54 D55 D56 D57 D58 D59 D60 D61 D62 1 1 1 4 4 4 8 8 8 1 1 1 3 3 3 8 8 8 1 1 1 3 3 3 4 4 4 2 2 2 9 9 9 10 10 10 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 2 2 2 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 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 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 7 7 7 7 7 7 7 7 5 9 10 5 9 10 5 9 10 6 11 12 6 11 12 6 11 12 19 20 21 19 20 21 19 20 21 7 13 14 7 13 14 7 13 14 7 15 16 7 15 16 7 15 16 6 17 18 6 17 18 6 17 18 5 17 18 5 17 18 5 17 67.7177 -56.8857 -172.1043 -48.4552 -173.0587 71.7227 -177.7366 57.66 -57.5586 -67.7176 172.1049 56.8858 48.4553 -71.7221 173.0587 177.7368 57.5593 -57.6599 -60.3646 60.3655 -179.9995 -175.8864 -55.1563 64.4787 55.1572 175.8873 -64.4778 52.6618 -68.1538 175.0213 176.4505 55.6349 -61.19 -65.9289 173.2555 56.4306 -52.6621 -175.0218 68.1536 65.9282 -56.4315 -173.2561 -176.451 61.1894 -55.6352 -55.999 64.8673 -178.0234 64.4563 -174.6775 -57.5682 -177.7013 -56.8351 60.2742 55.9991 -64.8671 178.0233 177.7012 56.8351 -60.2745 -64.4561 174.6778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 119.5279 AuxInfo=1/0/N:8,7,5,6,3,4,2,1/E:(3,4)(5,6)/rA:21ClCCCCCCCHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.805552 0.000000 2.733544 1.540325 0.000000 2.733433 1.540288 2.532200 0.000000 3.272132 2.565331 1.529773 2.955690 0.000000 3.272107 2.565359 2.955980 1.529549 2.526300 0.000000 3.871553 2.987667 2.527326 2.527163 1.524940 1.525140 0.000000 2.693839 1.532614 2.519139 2.519291 3.899592 3.899635 4.359938 0.000000 2.874449 2.183082 1.097403 3.488700 2.156861 3.948873 3.469847 2.800175 0.000000 3.701772 2.165015 1.098509 2.838856 2.142403 3.380331 2.809860 2.688197 1.755632 0.000000 3.701637 2.164936 2.838851 1.098492 3.380134 2.142246 2.809785 2.688254 3.847332 2.706100 0.000000 2.874304 2.183008 3.488699 1.097425 3.948636 2.156611 3.469746 2.800283 4.330900 3.847318 1.755527 0.000000 2.929159 2.887694 2.167466 3.396941 1.096206 2.833447 2.156118 4.301921 2.463090 3.053483 4.078619 4.215275 0.000000 4.251412 3.499974 2.157112 3.937305 1.096183 3.467985 2.153696 4.666671 2.491251 2.422386 4.178837 4.976220 1.756830 0.000000 4.251415 3.500060 3.937601 2.157079 3.467954 1.096185 2.153883 4.666806 4.976465 4.179048 2.422373 2.491150 3.829557 4.285000 0.000000 2.929227 2.887814 3.397295 2.167345 2.833475 1.096217 2.156257 4.302059 4.215580 4.078873 3.053391 2.462937 2.702300 3.829611 1.756777 0.000000 4.642991 3.396665 2.820405 2.820296 2.153345 2.153503 1.097039 4.524522 3.812458 2.659003 2.658978 3.812384 3.055742 2.442361 2.442560 3.055851 0.000000 4.575211 3.979941 3.472394 3.472234 2.156677 2.156866 1.095805 5.410796 4.291596 3.804072 3.804005 4.291504 2.447442 2.500020 2.500203 2.447566 1.761006 0.000000 2.893137 2.185603 3.485614 2.768211 4.734224 4.235114 5.007595 1.096084 3.800056 3.716377 3.002695 2.601190 5.028846 5.600848 4.876180 4.527878 5.223202 6.023290 0.000000 2.893100 2.185552 2.768033 3.485629 4.235105 4.734199 5.007542 1.095965 2.601091 3.002676 3.716343 3.800019 4.527757 4.876093 5.600889 5.028909 5.223158 6.023229 1.772000 0.000000 3.689435 2.180524 2.781792 2.781968 4.171509 4.171558 4.486019 1.095951 3.184567 2.495021 2.495140 3.184685 4.804302 4.796641 4.796790 4.804433 4.379771 5.579392 1.767343 1.767291 0.000000 2.3616277 1.3427328 1.3245994 -9.88247 -9.88246 -9.88212 -9.15549 -6.98040 -6.96759 -6.96752 -0.80305 -0.73039 -0.67641 -0.67627 -0.61588 -0.55389 -0.52408 -0.48067 -0.43002 -0.40477 -0.40145 -0.39440 -0.37436 -0.35629 -0.33530 -0.32785 -0.31556 -0.31381 -0.30229 -0.27544 -0.26647 -0.26587 -0.24026 -0.23921 0.01508 0.09204 0.09442 0.11446 0.11651 0.12360 0.13022 0.13783 0.16680 0.17295 0.17339 0.18206 0.19043 0.19446 0.20214 0.20778 0.21466 0.22016 0.22842 0.24627 0.25283 0.25931 0.27280 0.30128 0.30432 0.33676 0.33940 0.34365 0.36800 0.37520 0.37753 0.39998 0.44426 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-0.23330 0.24016 0.00079 -0.00101 -0.59421 -0.82813 0.00031 -0.57927 -0.00129 -0.58649 -0.33125 0.00010 0.45871 0.40055 1.09549 -0.66381 -0.00052 -1.00929 0.00079 1.43143 -0.00062 0.95306 -0.25061 1.36043 0.00557 -1.04097 -0.00316 -0.12700 -0.00002 0.22774 -0.13533 0.31781 -0.00012 -0.00001 0.07187 -0.13147 -0.13459 -0.03913 0.05879 0.00008 -0.15361 0.00863 0.00000 0.01146 -0.02640 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 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 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74381 1.22407 0.97387 1.01167 1.07392 0.94357 1.80152 1.80258 1.78482 0.22764 0.22756 0.22894 0.90523 0.91892 0.69391 0.95082 0.97071 0.56413 1.17449 0.81390 0.72509 0.64483 0.90134 0.91196 0.71414 0.06691 0.07376 -0.00924 1.17427 0.81418 0.72381 0.60848 0.88253 0.87931 0.91102 0.07569 0.14871 0.19459 1.17427 0.81418 0.72382 0.60840 0.88259 0.87933 0.91104 0.07561 0.14872 0.19461 1.17424 0.81423 0.72318 0.60988 0.86601 0.89461 0.92079 0.07441 0.12266 0.20353 1.17424 0.81423 0.72317 0.60990 0.86605 0.89456 0.92079 0.07438 0.12270 0.20351 1.17425 0.81426 0.72483 0.60103 0.90108 0.86428 0.91328 0.15726 0.05193 0.19365 1.17423 0.81424 0.72634 0.68337 0.87924 0.93596 0.90508 0.15563 0.24428 0.17750 0.51646 0.25236 0.51597 0.28660 0.51598 0.28658 0.51645 0.25237 0.51656 0.26126 0.51952 0.27881 0.51952 0.27880 0.51655 0.26127 0.51914 0.29063 0.52003 0.26862 0.51239 0.25227 0.51243 0.25218 0.51355 0.27482 -0.7468 -0.0002 -2.0225 2.1560 -57.9384 -56.2722 -59.0993 -0.0012 -2.6839 0.0000 -0.1684 1.4978 -1.3294 -0.0012 -2.6839 0.0000 -26.3002 -0.0010 -29.6665 -7.6120 -0.0018 -11.3329 -12.1896 -0.0010 -9.1278 -0.0007 -808.7423 -368.0267 -355.0600 -0.0075 -38.3548 -0.0075 -0.0096 -32.2176 -0.0060 -191.6656 -200.7768 -126.2773 -0.0028 -8.2448 -0.0011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 119.5279 AuxInfo=1/0/N:8,7,5,6,3,4,2,1/E:(3,4)(5,6)/rA:21ClCCCCCCCHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.962269 0.000000 2.818618 1.542291 0.000000 2.818620 1.542292 2.562558 0.000000 3.303879 2.584544 1.545397 2.986198 0.000000 3.303879 2.584546 2.986199 1.545401 2.547893 0.000000 3.923184 3.007103 2.553792 2.553791 1.546657 1.546653 0.000000 2.782155 1.532803 2.564092 2.564090 3.950937 3.950939 4.427384 0.000000 2.926659 2.175802 1.105381 3.507923 2.197802 3.981277 3.518156 2.792154 0.000000 3.804867 2.141020 1.112278 2.861039 2.180523 3.415160 2.840004 2.745936 1.782214 0.000000 3.804868 2.141019 2.861032 1.112277 3.415149 2.180523 2.839993 2.745938 3.860586 2.711495 0.000000 2.926665 2.175806 3.507924 1.105380 3.981277 2.197803 3.518152 2.792155 4.325234 3.860591 1.782218 0.000000 2.876712 2.890274 2.172556 3.391198 1.106855 2.822505 2.181612 4.301460 2.494795 3.087625 4.087502 4.203339 0.000000 4.280578 3.525818 2.178592 3.990108 1.106916 3.512266 2.194284 4.736826 2.537388 2.483347 4.241596 5.029875 1.781928 0.000000 4.280575 3.525819 3.990111 2.178592 3.512270 1.106916 2.194285 4.736825 5.029876 4.241611 2.483347 2.537380 3.835794 4.360765 0.000000 2.876708 2.890273 3.391195 2.172558 2.822506 1.106855 2.181612 4.301457 4.203334 4.087509 3.087624 2.494796 2.645876 3.835793 1.781928 0.000000 4.709214 3.387043 2.834691 2.834690 2.183914 2.183914 1.110536 4.588074 3.851671 2.668778 2.668766 3.851667 3.096086 2.508081 2.508087 3.096088 0.000000 4.628339 4.023805 3.512676 3.512680 2.188857 2.188859 1.106760 5.490259 4.360211 3.844611 3.844605 4.360214 2.505012 2.537419 2.537430 2.505019 1.780350 0.000000 2.939792 2.187119 3.521670 2.795848 4.765488 4.260370 5.055122 1.103224 3.787068 3.772535 3.062703 2.569518 4.995545 5.654838 4.916718 4.496774 5.275563 6.080506 0.000000 2.939803 2.187120 2.795846 3.521670 4.260367 4.765492 5.055122 1.103224 2.569513 3.062689 3.772533 3.787074 4.496779 4.916718 5.654838 4.995548 5.275560 6.080505 1.789383 0.000000 3.799800 2.171096 2.847409 2.847399 4.262148 4.262146 4.592876 1.108053 3.196042 2.572001 2.571993 3.196029 4.848525 4.914046 4.914039 4.848519 4.481639 5.697327 1.792638 1.792637 0.000000 2.2494697 1.3195225 1.2786167 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3081 NPrTT= 14741 LenC2= 3017 LenP2D= 10701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.10D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -733.908560279663 -733.972545752268 -0.063985472605 -734.136136404081 -0.163590651813 -734.136709220658 -0.000572816577 -734.140069325963 -0.003360105305 -734.140099774973 -0.000030449010 -734.140105210404 -0.000005435431 -734.139913125173 0.000192085231 -734.139913716323 -0.000000591150 -734.139913722474 -0.000000006150 -734.139913740671 -0.000000018198 -734.139913742000 -0.000000001329 -734.139913742073 -0.000000000072 -734.139913742083 -0.000000000010 -734.139913742 14 7.317433880621e+02 -2.700978659048e+03 7.491824155068e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22526922. IVT= 59176 IEndB= 59176 NGot= 2818572288 MDV= 2797025823 LenX= 2797025823 LenY= 2797012386 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.93820050e-01 -9.09407841e-05 -7.95722898e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007549288 -0.000001837 0.040190136 -0.003928452 -0.000033293 -0.045648627 -0.002598645 -0.003612767 0.004616299 -0.002474335 0.003686751 0.004557648 -0.002307505 -0.002878351 0.001524265 -0.002452085 0.002759165 0.001553891 -0.004388856 0.000079097 0.000235385 0.004243211 0.000082401 0.001112178 0.005859493 -0.003118056 0.002057073 0.001723670 0.002989361 -0.007616720 0.001717391 -0.002994115 -0.007631737 0.005865445 0.003109906 0.002052908 0.001823233 -0.000174265 0.007234893 -0.002792297 -0.006712637 -0.001827264 -0.002784420 0.006705476 -0.001841576 0.001823242 0.000167917 0.007230904 -0.001709529 0.000004392 -0.008478383 -0.007118985 0.000003817 0.002371244 0.002624567 0.004629016 0.002312377 0.002661000 -0.004689932 0.002331141 -0.003335431 -0.000002044 -0.006336037 0.045648627 0.008576884 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -734.148270309845 -734.148284373238 -0.000014063392 -734.148283534700 0.000000838538 -734.148284796534 -0.000001261834 -734.148284813260 -0.000000016726 -734.148284814618 -0.000000001357 -734.148284814648 -0.000000000030 -734.148284814650 -0.000000000003 -734.148284815 8 7.312570290867e+02 -2.684743845783e+03 7.414289871301e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22526157. IVT= 59176 IEndB= 59176 NGot= 2818572288 MDV= 2797025823 LenX= 2797025823 LenY= 2797012386 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= 6555 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 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 -100.662701 -9.966712 -9.900935 -9.900924 -9.894126 -9.889989 -9.889417 -9.889404 -9.141605 -6.966369 -6.954275 -6.954225 -0.781704 -0.715563 -0.674617 -0.673864 -0.617135 -0.554289 -0.524413 -0.477280 -0.426754 -0.400591 -0.399779 -0.392016 -0.374312 -0.352785 -0.336549 -0.333930 -0.317207 -0.301630 -0.298374 -0.276999 -0.268583 -0.266180 -0.236405 -0.234307 -0.027892 0.086804 0.089687 0.109894 0.111595 0.122386 0.124514 0.133480 0.157784 0.163566 0.167375 0.176967 0.180603 0.187340 0.193871 0.201617 0.202650 0.216348 0.220265 0.241138 0.242950 0.254999 0.272415 0.299583 0.301455 0.333352 0.339936 0.340484 0.360121 0.365544 0.368285 0.397880 0.434331 0.458537 0.461178 0.480426 0.501888 0.504348 0.523671 0.552121 0.636127 0.710862 0.712127 0.715803 0.762472 0.816106 0.847511 0.912224 0.937456 0.948176 0.989623 1.011344 1.043071 1.061822 1.079905 1.108826 1.124591 1.132108 1.168329 1.172571 1.176616 1.208556 1.219279 1.320913 1.378264 1.434220 5.944268 5.963156 5.968739 8.732385 22.440122 22.570948 22.601495 22.636081 22.655419 22.672294 22.676421 217.608547 137.017064 15.961376 15.956609 15.957853 15.955875 15.958800 15.957740 15.958338 21.398064 20.480742 20.496405 20.496383 1.589483 1.897161 2.254437 1.400451 1.422122 1.359289 1.398365 1.332478 1.004379 0.997876 1.153592 1.066324 1.047212 1.117025 1.150084 1.174759 1.246451 1.134938 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-0.26885 -0.17004 -0.44975 0.29424 -0.57111 0.69330 0.18671 -1.08700 -0.05198 -0.63662 1.01360 0.09718 -0.07685 0.13738 -0.33525 -0.59015 -0.85156 0.05301 0.30619 -0.46027 -0.10657 -0.21789 0.59765 -0.33988 0.22952 1.07748 0.01413 0.43833 -0.04805 -0.13912 -0.71249 0.18296 0.67681 0.16052 -0.47226 0.99964 0.01014 0.12345 -0.10684 0.46238 -0.20969 -0.22396 0.52220 -1.09985 -0.54829 0.26151 -0.63740 -0.19200 -0.72848 -1.48333 0.03157 -0.62408 0.99828 -0.69062 0.71215 1.15995 0.23632 0.37349 0.60063 -0.16399 0.39165 0.18226 0.00148 -0.05730 -0.00852 0.06409 -0.06905 0.02362 0.04994 -0.12794 0.02570 0.01629 0.01074 0.01266 -0.00001 -0.00021 0.00000 -0.00013 -0.00030 -0.00005 0.00000 -0.00018 -0.00039 0.00009 0.00000 -0.00014 0.02849 0.01937 -0.06725 0.00000 0.09321 0.00000 -0.05671 -0.05112 0.08568 0.00001 -0.08564 0.07616 0.00000 -0.19226 0.00000 -0.07904 0.00000 0.00000 -0.12191 0.00417 -0.01311 0.00000 0.00000 0.05490 0.06588 -0.00293 0.00050 -0.02222 0.00000 -0.04313 0.00000 -0.06773 0.00657 0.00000 -0.04153 -0.00002 0.13127 -0.00001 -0.01548 0.00001 0.06188 0.00000 0.01740 0.03870 0.00000 -0.09019 0.00000 0.01720 0.00000 0.00000 0.00867 -0.06731 -0.01546 0.00000 0.00591 0.00000 -0.02632 -0.01805 -0.04632 0.00000 0.10532 0.00001 -0.08850 0.00000 0.11906 0.00003 -0.07191 0.10089 0.00000 0.18615 -0.18558 0.21519 0.27784 0.00000 0.26704 -0.00002 -0.79152 0.00003 -0.29775 -0.40748 -0.00002 -0.62952 0.41317 -0.00006 0.17021 0.00000 -0.58926 0.38070 -0.18192 0.00000 0.00000 -0.02429 0.00065 0.03165 0.01815 -0.00503 0.00000 0.00645 0.00281 -0.00348 0.00000 0.00592 0.00008 -0.00003 0.00000 -0.00050 0.00360 0.00001 0.00000 0.00031 0.00232 -0.00063 0.00000 0.00136 -0.00279 0.00361 -0.00514 0.00000 0.01712 0.00000 -0.03111 -0.04076 0.05135 0.00000 -0.06770 0.04931 0.00000 -0.12728 0.00000 -0.05890 0.00000 0.00000 -0.12032 -0.00144 -0.02079 0.00000 0.00000 0.11397 0.12130 -0.75249 -0.18052 0.02763 0.00000 -0.31227 0.00003 -0.38982 0.29881 0.00002 -0.74554 -0.00026 1.79794 -0.00012 -0.36946 0.00015 0.59410 -0.00007 0.74077 -0.38461 -0.00001 -0.75996 0.00000 0.32187 -0.00002 -0.00003 -0.49691 -0.49402 0.08988 0.00004 0.12914 0.00000 0.26730 -0.10091 -0.05899 0.00001 -0.38520 0.00000 -0.87533 0.00002 -0.39360 0.00017 -0.56075 0.39702 -0.00001 0.40846 0.50645 -1.20610 -0.45780 -0.00001 -0.99415 0.00004 1.35860 -0.00005 0.66700 0.76903 0.00004 1.37832 -0.89233 0.00013 -0.18848 0.00001 0.09850 -0.27242 0.23915 0.00001 0.00000 0.15622 -0.02763 -0.16147 -0.04315 0.05008 0.00000 -0.14230 -0.00348 0.00488 0.00000 -0.03206 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 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 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74382 1.22405 0.97402 1.01225 1.07318 0.94343 1.80118 1.80208 1.78434 0.22811 0.22807 0.22974 0.89552 0.90694 0.67832 0.97901 0.99550 0.62651 1.17469 0.81384 0.73522 0.63750 0.89707 0.90838 0.63951 0.01984 0.04067 0.08972 1.17430 0.81419 0.72411 0.62244 0.88112 0.87512 0.90184 0.08365 0.14680 0.18195 1.17430 0.81419 0.72411 0.62245 0.88111 0.87513 0.90184 0.08365 0.14681 0.18194 1.17429 0.81426 0.72240 0.62710 0.85541 0.88741 0.91538 0.07468 0.12414 0.19506 1.17429 0.81426 0.72240 0.62710 0.85542 0.88740 0.91538 0.07469 0.12413 0.19507 1.17431 0.81429 0.72321 0.62301 0.89352 0.85349 0.90540 0.15712 0.05634 0.18467 1.17425 0.81427 0.72560 0.69758 0.87304 0.93720 0.90201 0.14441 0.24541 0.17460 0.51241 0.25724 0.50974 0.30013 0.50975 0.30013 0.51241 0.25724 0.51088 0.26810 0.51479 0.28854 0.51479 0.28854 0.51088 0.26810 0.51353 0.30254 0.51508 0.27732 0.50846 0.25390 0.50846 0.25390 0.50754 0.28806 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl C C C C C C C H H H H H H H H H H H H H -0.126079 0.043559 -0.405528 -0.405528 -0.390138 -0.390137 -0.385357 -0.688363 0.230355 0.190126 0.190125 0.230354 0.221015 0.196676 0.196676 0.221015 0.183934 0.207607 0.237643 0.237642 0.204403 0.00000 -3.10470438e-01 -9.06732641e-05 -9.89996003e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7891 -0.0002 -2.5163 2.6372 -57.7249 -56.1980 -59.8575 -0.0003 -3.4244 -0.0003 0.2019 1.7288 -1.9307 -0.0003 -3.4244 -0.0003 -24.3527 -0.0011 -32.7998 -6.8613 -0.0008 -12.6731 -12.4840 -0.0008 -9.4787 -0.0005 -817.0040 -372.2003 -381.8516 -0.0076 -41.1659 -0.0062 -0.0022 -35.9187 0.0009 -193.3454 -208.9124 -132.2589 -0.0016 -9.0177 -0.0029 0 -734.1482848 4.053E-9 4.609E-5 0.1500955,1.2853469,-1.4354424,-0.0002195,-2.545944,-0.0002533 C01 [X(C7H13Cl1)] -0.3104704 -0.0000907 -0.989996 @ -0.000021365 -0.000000028 -0.000058495 -0.000034407 0.000000693 0.000085466 0.000117078 0.000147594 -0.000025703 0.000115248 -0.000149442 -0.000024511 -0.000029077 0.000066759 0.000032534 -0.000026598 -0.000065141 0.000032217 0.000086704 -0.000001334 0.000013105 -0.000110500 -0.000000177 0.000031792 0.000011813 -0.000011616 0.000007490 -0.000020875 -0.000040315 -0.000018698 -0.000020515 0.000040850 -0.000018964 0.000012381 0.000011909 0.000007287 -0.000003437 -0.000020015 0.000017984 -0.000019801 -0.000020722 -0.000023030 -0.000020194 0.000020446 -0.000023079 -0.000003791 0.000019982 0.000018008 -0.000029430 0.000000218 -0.000023074 -0.000017313 0.000000274 0.000034616 0.000011375 0.000012993 -0.000008044 0.000011329 -0.000013022 -0.000007863 -0.000008627 0.000000093 -0.000049039 119.5279 AuxInfo=1/0/N:8,7,5,6,3,4,2,1/E:(3,4)(5,6)/rA:21ClCCCCCCCHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000136732 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H13Cl)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 119.5279 0 1 AuxInfo=1/0/N:8,7,5,6,3,4,2,1/E:(3,4)(5,6)/rA:21ClCCCCCCCHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24268.inp" -scrdir="/scratch/" chk=000136732-Freq.chk nprocshared=4 mem=3GB #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 000136732 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 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 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 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 (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| 0.000511 0.000139 0.026865 0.007896 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.269333e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 477.9095670983 114 256 114 36 36 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 21 21 21 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 0 119.5279 AuxInfo=1/0/N:8,7,5,6,3,4,2,1/E:(3,4)(5,6)/rA:21ClCCCCCCCHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.962269 0.000000 2.818618 1.542291 0.000000 2.818620 1.542292 2.562558 0.000000 3.303878 2.584543 1.545396 2.986197 0.000000 3.303878 2.584546 2.986199 1.545401 2.547893 0.000000 3.923184 3.007103 2.553793 2.553790 1.546657 1.546653 0.000000 2.782154 1.532802 2.564091 2.564090 3.950936 3.950939 4.427383 0.000000 2.926657 2.175802 1.105381 3.507923 2.197802 3.981277 3.518156 2.792153 0.000000 3.804867 2.141020 1.112278 2.861039 2.180523 3.415160 2.840005 2.745935 1.782214 0.000000 3.804868 2.141019 2.861032 1.112278 3.415148 2.180523 2.839993 2.745938 3.860585 2.711494 0.000000 2.926665 2.175806 3.507925 1.105381 3.981277 2.197803 3.518153 2.792155 4.325234 3.860592 1.782219 0.000000 2.876712 2.890275 2.172556 3.391198 1.106855 2.822505 2.181612 4.301460 2.494795 3.087626 4.087502 4.203339 0.000000 4.280577 3.525819 2.178591 3.990108 1.106916 3.512266 2.194284 4.736825 2.537388 2.483347 4.241596 5.029875 1.781928 0.000000 4.280575 3.525819 3.990111 2.178592 3.512270 1.106917 2.194285 4.736825 5.029876 4.241612 2.483348 2.537381 3.835794 4.360765 0.000000 2.876708 2.890273 3.391196 2.172558 2.822506 1.106855 2.181612 4.301457 4.203334 4.087510 3.087625 2.494796 2.645876 3.835793 1.781928 0.000000 4.709214 3.387043 2.834692 2.834690 2.183915 2.183914 1.110537 4.588074 3.851671 2.668779 2.668765 3.851667 3.096086 2.508082 2.508087 3.096088 0.000000 4.628338 4.023805 3.512676 3.512679 2.188857 2.188859 1.106759 5.490259 4.360211 3.844611 3.844604 4.360214 2.505011 2.537419 2.537430 2.505019 1.780350 0.000000 2.939793 2.187118 3.521670 2.795849 4.765488 4.260370 5.055123 1.103224 3.787067 3.772534 3.062704 2.569518 4.995546 5.654838 4.916719 4.496775 5.275564 6.080506 0.000000 2.939803 2.187120 2.795846 3.521670 4.260367 4.765492 5.055122 1.103223 2.569513 3.062689 3.772533 3.787074 4.496780 4.916718 5.654839 4.995548 5.275560 6.080505 1.789382 0.000000 3.799801 2.171096 2.847409 2.847399 4.262148 4.262146 4.592877 1.108053 3.196041 2.572001 2.571993 3.196029 4.848525 4.914046 4.914040 4.848519 4.481640 5.697327 1.792637 1.792636 0.000000 C7H13Cl 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 0 119.5279 AuxInfo=1/0/N:8,7,5,6,3,4,2,1/E:(3,4)(5,6)/rA:21ClCCCCCCCHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 2.2494698 1.3195228 1.2786170 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= 3081 NPrTT= 14741 LenC2= 3017 LenP2D= 10701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.10D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -733.936644526557 -733.993350610460 -0.056706083903 -734.141612617110 -0.148262006650 -734.141728679176 -0.000116062066 -734.148062258536 -0.006333579360 -734.148121597913 -0.000059339377 -734.148131263137 -0.000009665223 -734.148378515652 -0.000247252516 -734.148379091271 -0.000000575619 -734.148379086804 0.000000004467 -734.148379112180 -0.000000025376 -734.148379113505 -0.000000001324 -734.148379113662 -0.000000000158 -734.148379113671 -0.000000000009 -734.148379113675 -0.000000000003 -734.148379114 15 7.312564968689e+02 -2.684743315283e+03 7.414288722023e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22526121. IVT= 59140 IEndB= 59140 NGot= 402653184 MDV= 381106755 LenX= 381106755 LenY= 381093318 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= 6555 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22525663. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.25D-15 1.52D-09 XBig12= 9.69D+01 5.26D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.25D-15 1.52D-09 XBig12= 6.49D+00 4.40D-01. 63 vectors produced by pass 2 Test12= 4.25D-15 1.52D-09 XBig12= 1.67D-02 1.53D-02. 63 vectors produced by pass 3 Test12= 4.25D-15 1.52D-09 XBig12= 2.12D-06 1.85D-04. 25 vectors produced by pass 4 Test12= 4.25D-15 1.52D-09 XBig12= 1.23D-10 1.57D-06. 3 vectors produced by pass 5 Test12= 4.25D-15 1.52D-09 XBig12= 6.85D-15 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 280 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.930 -1.462 83.409 0.000 0.000 74.995 122.855 -15.185 155.315 0.000 0.000 114.648 (Enter /mnt/data/applications/G09/g09/l716.exe) PT488.700S 2017-07-10T16:31:35.000+02:00 -100.66271 -9.96674 -9.90095 -9.90093 -9.89413 -9.88999 -9.88942 -9.88941 -9.14161 -6.96637 -6.95428 -6.95423 -0.78172 -0.71556 -0.67462 -0.67386 -0.61714 -0.55429 -0.52442 -0.47729 -0.42677 -0.40059 -0.39978 -0.39202 -0.37431 -0.35279 -0.33653 -0.33393 -0.31720 -0.30163 -0.29837 -0.27700 -0.26858 -0.26618 -0.23640 -0.23431 -0.02789 0.08680 0.08966 0.10990 0.11159 0.12236 0.12452 0.13348 0.15778 0.16357 0.16738 0.17698 0.18060 0.18734 0.19387 0.20162 0.20265 0.21636 0.22026 0.24114 0.24296 0.25500 0.27242 0.29959 0.30146 0.33335 0.33993 0.34041 0.36012 0.36554 0.36825 0.39790 0.43432 0.45854 0.46115 0.48043 0.50189 0.50436 0.52359 0.55211 0.63609 0.71089 0.71203 0.71580 0.76249 0.81601 0.84750 0.91221 0.93743 0.94815 0.98962 1.01138 1.04306 1.06182 1.07983 1.10882 1.12460 1.13211 1.16832 1.17258 1.17661 1.20858 1.21930 1.32091 1.37827 1.43422 5.94431 5.96315 5.96872 8.73238 22.44011 22.57094 22.60149 22.63608 22.65540 22.67229 22.67641 217.60854 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 Cl C C C C C C C H H H H H H H H H H H H H -0.125845 0.042566 -0.405157 -0.405156 -0.390075 -0.390074 -0.385657 -0.688138 0.230342 0.190118 0.190118 0.230342 0.221028 0.196650 0.196650 0.221028 0.184011 0.207675 0.237604 0.237604 0.204365 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl C C C C C C C -0.125845 0.042566 0.015304 0.015303 0.027603 0.027604 0.006030 -0.008565 0.00000 -4.63541301e-01 9.28339712e-01 4.92991306e-08 8.49299197e+01 -1.46227512e+00 8.34088105e+01 -1.54414433e-05 -1.38229387e-06 7.49948278e+01 -9.7725 -5.8702 0.0016 0.0023 0.0026 18.8624 123.8335 183.4799 223.4613 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 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 123.7860 183.4202 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