Gaussian 09 GINC-KIMIK2026 CBGUSER 000101892 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.13909999999998 0 1 AuxInfo=1/0/N:10,13,11,12,6,9,7,8,5,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:23CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s6;s7s10;s8;s9s12;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20091.inp" -scrdir="/scratch/" chk=000101892.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000101892 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 2 5 6 14 3 7 4 8 5 9 15 10 16 11 17 12 18 13 19 11 20 21 13 22 23 1.521 1.5065 1.5042 1.0987 1.3401 1.4384 1.4672 1.4459 1.3431 1.445 1.0803 1.3471 1.0852 1.3459 1.0831 1.3491 1.0831 1.349 1.0833 1.4579 1.0843 1.0847 1.4663 1.085 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 5 5 6 1 1 3 2 2 4 3 3 5 1 1 4 1 1 10 2 2 11 3 3 12 4 4 13 6 6 11 7 7 10 8 8 13 9 9 12 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 6 14 6 14 14 3 7 7 4 8 8 5 9 9 4 15 15 10 16 16 11 17 17 12 18 18 13 19 19 11 20 20 10 21 21 13 22 22 12 23 23 102.0414 110.7917 110.1171 117.3494 108.1641 108.1683 109.8507 118.3169 131.0161 108.3018 131.663 119.6303 110.277 119.8872 129.8042 108.9506 125.0484 125.8485 119.5867 119.9558 120.275 118.0324 120.3734 121.4401 118.0139 120.4311 121.555 117.9737 120.2504 121.7758 121.2769 120.917 117.8052 121.4703 120.7733 117.6313 122.2211 120.5611 117.2129 122.1481 120.5884 117.2587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 14 14 2 2 6 6 14 14 2 2 5 5 14 14 1 1 7 7 1 1 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 1 1 16 16 2 2 17 17 3 3 18 18 4 4 19 19 6 6 20 20 8 8 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 3 7 7 7 7 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 13 3 7 3 7 3 7 4 15 4 15 4 15 10 16 10 16 10 16 4 8 4 8 11 17 11 17 5 9 5 9 12 18 12 18 1 15 1 15 13 19 13 19 11 20 11 20 10 21 10 21 13 22 13 22 12 23 12 23 7 21 7 21 9 23 9 23 -7.4492 163.3368 -133.144 37.6419 107.2338 -81.9803 7.0553 -177.2204 128.3182 -55.9575 -109.0554 66.6689 -26.3053 158.5915 -142.8967 42.0001 94.4791 -80.6242 5.1778 177.6392 -164.0548 8.4066 -24.6576 159.7903 143.8284 -31.7237 -0.4692 177.6835 -173.995 4.1577 -175.3465 4.6125 -3.5851 176.3738 -4.4682 179.8503 177.6167 1.9351 -1.9269 178.1855 175.8174 -4.0701 2.5361 -177.1225 177.6235 -2.0351 -1.8035 -177.6397 173.6987 -2.1376 0.9437 -179.8784 -179.0148 0.1631 -0.7656 -179.9384 179.1201 -0.0527 13.6137 -170.4241 -166.7174 9.2448 1.3247 -179.4764 -177.8793 1.3196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4625 LenP2D= 16551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.70D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00809 0.01185 0.01359 0.01524 0.01596 0.01740 0.01785 0.01838 0.01861 0.01962 0.02018 0.02096 0.02126 0.02147 0.02241 0.02291 0.02400 0.02477 0.03258 0.05361 0.06009 0.15188 0.15709 0.15831 0.15943 0.15981 0.15998 0.16000 0.16001 0.16086 0.18042 0.21749 0.21988 0.22055 0.22543 0.24136 0.24414 0.24728 0.27700 0.29316 0.30821 0.33028 0.33907 0.35001 0.35394 0.35405 0.35423 0.35460 0.35540 0.35611 0.35623 0.35916 0.36063 0.36816 0.37093 0.37989 0.39127 0.51280 0.52887 0.52975 0.54493 0.55621 0.57693 RFO step: Lambda=-2.61462294D-06. 1 2 3 0.00121008 0.00000228 0.00000000 0.00000248 0.00000206 0.00000206 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 D64 D65 D66 2.87262 2.85233 2.84064 2.14735 2.67403 2.69494 2.79411 2.71140 2.64545 2.73082 2.06386 2.60823 2.07119 2.64120 2.07209 2.63341 2.07091 2.62643 2.07040 2.74693 2.07203 2.07014 2.73804 2.07070 2.07143 1.83901 2.00743 1.80869 2.24840 1.69625 1.78406 1.87804 2.09029 2.31330 1.89646 2.29626 2.09045 1.91920 2.08130 2.28267 1.88084 2.17597 2.21652 2.07587 2.08195 2.12107 2.08799 2.09664 2.09561 2.07998 2.10126 2.10194 2.07840 2.09584 2.10890 2.12912 2.08634 2.06718 2.11284 2.09523 2.07298 2.11584 2.09468 2.07267 2.12027 2.09347 2.06944 -0.13247 2.95646 -2.71123 0.37770 1.63986 -1.55439 0.13797 3.13795 2.61000 -0.67320 -1.71766 1.28232 -0.34411 2.89532 -2.76435 0.47508 1.60262 -1.44113 0.07939 -3.06702 -3.00014 0.13664 -0.18720 3.03667 2.88624 -0.17308 0.00902 -3.13826 -3.12842 0.00748 -3.13182 0.00556 0.00452 -3.14130 -0.09412 -3.08987 3.05402 0.05828 -0.01674 3.13565 3.11779 -0.01300 0.12814 -3.04970 -3.11357 -0.00823 -0.05091 -3.12142 3.00846 -0.06206 -0.00738 3.13626 3.13844 -0.00111 0.01433 -3.13089 -3.13815 -0.00018 0.08353 -3.12825 -3.02219 0.04921 -0.00217 -3.14018 3.13741 -0.00061 0.00002 0.00037 0.00001 0.00025 0.00013 0.00010 -0.00006 0.00000 0.00030 0.00006 0.00004 -0.00005 0.00015 -0.00020 0.00009 0.00010 0.00011 0.00013 0.00012 0.00007 0.00011 0.00010 -0.00010 0.00010 0.00009 -0.00019 0.00004 -0.00002 0.00015 -0.00017 0.00018 0.00017 -0.00018 0.00001 0.00003 0.00003 -0.00005 -0.00007 -0.00001 0.00008 0.00007 -0.00010 0.00003 0.00008 0.00000 -0.00008 0.00012 -0.00005 -0.00007 0.00008 -0.00012 0.00004 0.00006 -0.00011 0.00004 -0.00013 0.00007 0.00006 0.00005 -0.00007 0.00002 0.00000 0.00006 -0.00006 -0.00008 0.00011 -0.00002 0.00008 0.00010 0.00004 0.00006 -0.00017 -0.00015 -0.00010 -0.00002 -0.00013 -0.00005 0.00001 0.00010 -0.00010 -0.00006 0.00000 0.00003 0.00000 0.00004 -0.00002 -0.00001 -0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00004 -0.00003 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00002 0.00008 0.00000 0.00004 -0.00004 0.00000 -0.00004 0.00004 0.00000 0.00002 -0.00002 -0.00002 -0.00005 -0.00003 0.00007 -0.00006 0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00004 0.00002 0.00004 -0.00006 0.00008 -0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00006 0.00002 -0.00056 0.00014 -0.00014 0.00002 -0.00014 0.00011 -0.00004 0.00001 -0.00004 0.00009 -0.00007 0.00004 -0.00005 -0.00012 -0.00006 -0.00009 -0.00006 -0.00009 -0.00006 -0.00003 0.00011 -0.00004 -0.00003 0.00007 0.00038 -0.00045 0.00013 -0.00090 0.00037 -0.00008 -0.00015 0.00025 0.00009 -0.00008 0.00000 0.00007 0.00009 -0.00016 -0.00011 0.00030 -0.00007 -0.00007 0.00033 -0.00023 -0.00009 0.00007 0.00003 -0.00006 0.00003 0.00003 -0.00008 0.00007 0.00002 0.00002 0.00000 0.00000 0.00010 0.00001 -0.00007 0.00003 0.00006 -0.00010 0.00002 0.00007 -0.00009 0.00020 0.00045 -0.00056 -0.00031 -0.00090 -0.00065 -0.00017 0.00060 0.00085 0.00162 0.00059 0.00136 0.00076 0.00037 -0.00024 -0.00062 0.00059 0.00021 -0.00017 -0.00045 -0.00044 -0.00072 -0.00021 -0.00034 0.00009 -0.00004 0.00006 0.00007 0.00031 0.00031 0.00007 0.00003 -0.00024 -0.00028 0.00007 -0.00076 0.00007 -0.00077 -0.00017 0.00000 -0.00016 0.00001 -0.00067 -0.00019 -0.00024 0.00024 0.00045 -0.00021 0.00058 -0.00008 0.00002 0.00001 0.00006 0.00005 -0.00005 0.00000 -0.00022 -0.00016 0.00003 0.00068 -0.00044 0.00021 0.00013 0.00008 0.00014 0.00009 0.00009 0.00124 -0.00050 0.00097 0.00006 0.00025 -0.00048 0.00001 0.00053 0.00013 0.00006 -0.00004 0.00038 -0.00034 0.00021 0.00007 0.00028 0.00017 0.00031 0.00010 0.00026 0.00027 -0.00025 0.00026 0.00022 -0.00100 -0.00004 -0.00028 0.00060 -0.00283 0.00336 0.00087 -0.00109 0.00031 0.00006 0.00014 -0.00020 -0.00020 0.00001 0.00020 0.00068 -0.00035 0.00026 0.00010 0.00037 -0.00064 0.00034 -0.00010 -0.00029 0.00026 -0.00062 0.00036 0.00025 -0.00058 0.00034 -0.00072 0.00033 0.00033 0.00012 -0.00050 0.00009 0.00001 0.00042 -0.00043 -0.00033 0.00063 -0.00030 0.00147 0.00303 0.00182 0.00338 -0.00198 -0.00042 -0.00310 0.00116 -0.00393 0.00032 -0.00168 0.00258 -0.00359 -0.00169 -0.00243 -0.00053 -0.00196 -0.00006 0.00067 -0.00011 -0.00111 -0.00189 -0.00083 -0.00002 0.00119 0.00200 -0.00266 -0.00064 -0.00199 0.00003 0.00087 0.00134 0.00002 0.00048 0.00352 -0.00080 0.00119 -0.00313 -0.00019 -0.00185 0.00232 0.00065 0.00101 -0.00069 -0.00087 -0.00257 -0.00176 0.00302 -0.00256 0.00222 0.00008 0.00016 -0.00038 -0.00030 0.00029 -0.00116 0.00196 0.00052 0.00178 -0.00296 0.00347 -0.00128 -0.00024 0.00118 -0.00032 0.00110 0.00015 0.00126 -0.00106 0.00111 -0.00008 0.00027 -0.00062 0.00012 0.00049 0.00014 0.00002 0.00005 0.00031 -0.00030 0.00016 -0.00005 0.00022 0.00007 0.00024 0.00002 0.00021 0.00024 -0.00014 0.00023 0.00019 -0.00093 0.00034 -0.00074 0.00072 -0.00373 0.00373 0.00078 -0.00124 0.00056 0.00014 0.00006 -0.00021 -0.00014 0.00010 0.00004 0.00057 -0.00006 0.00018 0.00004 0.00070 -0.00087 0.00025 -0.00003 -0.00027 0.00020 -0.00059 0.00039 0.00017 -0.00051 0.00036 -0.00070 0.00033 0.00033 0.00022 -0.00049 0.00001 0.00004 0.00049 -0.00053 -0.00031 0.00070 -0.00039 0.00167 0.00348 0.00126 0.00307 -0.00288 -0.00107 -0.00327 0.00176 -0.00309 0.00194 -0.00109 0.00394 -0.00283 -0.00132 -0.00266 -0.00116 -0.00136 0.00014 0.00050 -0.00056 -0.00155 -0.00262 -0.00104 -0.00036 0.00128 0.00196 -0.00260 -0.00057 -0.00168 0.00034 0.00095 0.00137 -0.00022 0.00021 0.00359 -0.00156 0.00126 -0.00390 -0.00035 -0.00185 0.00216 0.00066 0.00034 -0.00088 -0.00111 -0.00233 -0.00131 0.00281 -0.00198 0.00214 0.00010 0.00017 -0.00032 -0.00025 0.00024 -0.00115 0.00174 0.00035 0.00182 -0.00228 0.00303 -0.00107 -0.00011 0.00126 -0.00018 0.00119 2.87277 2.85359 2.83958 2.14846 2.67395 2.69520 2.79349 2.71152 2.64594 2.73096 2.06388 2.60828 2.07150 2.64090 2.07224 2.63337 2.07113 2.62650 2.07064 2.74694 2.07224 2.07037 2.73790 2.07093 2.07162 1.83808 2.00776 1.80796 2.24913 1.69252 1.78779 1.87882 2.08905 2.31386 1.89660 2.29632 2.09025 1.91906 2.08140 2.28272 1.88141 2.17591 2.21670 2.07591 2.08265 2.12020 2.08824 2.09661 2.09534 2.08018 2.10067 2.10232 2.07856 2.09533 2.10926 2.12842 2.08667 2.06751 2.11306 2.09473 2.07300 2.11588 2.09517 2.07214 2.11996 2.09417 2.06904 -0.13079 2.95994 -2.70996 0.38077 1.63699 -1.55546 0.13470 3.13971 2.60692 -0.67126 -1.71875 1.28626 -0.34694 2.89400 -2.76701 0.47393 1.60126 -1.44099 0.07990 -3.06758 -3.00169 0.13402 -0.18824 3.03631 2.88752 -0.17112 0.00642 -3.13884 -3.13011 0.00783 -3.13087 0.00692 0.00430 -3.14109 -0.09053 -3.09143 3.05528 0.05438 -0.01709 3.13380 3.11996 -0.01234 0.12848 -3.05059 -3.11468 -0.01056 -0.05222 -3.11861 3.00648 -0.05991 -0.00728 3.13643 3.13811 -0.00136 0.01456 -3.13204 -3.13640 0.00017 0.08535 -3.13052 -3.01917 0.04814 -0.00228 -3.13893 3.13722 0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000366 0.000089 0.005404 0.001210 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.633976e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 2 5 6 14 3 7 4 8 5 9 15 10 16 11 17 12 18 13 19 11 20 21 13 22 23 1.5201 1.5094 1.5032 1.1363 1.415 1.4261 1.4786 1.4348 1.3999 1.4451 1.0921 1.3802 1.096 1.3977 1.0965 1.3935 1.0959 1.3898 1.0956 1.4536 1.0965 1.0955 1.4489 1.0958 1.0962 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 2 2 2 5 5 6 1 1 3 2 2 4 3 3 5 1 1 4 1 1 10 2 2 11 3 3 12 4 4 13 6 6 11 7 7 10 8 8 13 9 9 12 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 6 14 6 14 14 3 7 7 4 8 8 5 9 9 4 15 15 10 16 16 11 17 17 12 18 18 13 19 19 11 20 20 10 21 21 13 22 22 12 23 23 105.3676 115.017 103.6305 128.824 97.188 102.2188 107.6037 119.7647 132.5423 108.6593 131.5659 119.7742 109.9618 119.2497 130.7875 107.7644 124.6739 126.9972 118.9389 119.2871 121.5283 119.6332 120.1288 120.0695 119.1743 120.3932 120.432 119.0834 120.0828 120.8309 121.9896 119.5382 118.4405 121.0567 120.0476 118.7732 121.2284 120.0165 118.755 121.4827 119.947 118.57 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D63 D64 D65 5 5 6 6 14 14 2 2 6 6 14 14 2 2 5 5 14 14 1 1 7 7 1 1 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 1 1 16 16 2 2 17 17 3 3 18 18 4 4 19 19 6 6 20 20 8 8 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 3 7 7 7 7 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 3 7 3 7 3 7 4 15 4 15 4 15 10 16 10 16 10 16 4 8 4 8 11 17 11 17 5 9 5 9 12 18 12 18 1 15 1 15 13 19 13 19 11 20 11 20 10 21 10 21 13 22 13 22 12 23 12 23 7 21 7 21 9 23 9 -7.5897 169.3928 -155.3419 21.6407 93.9573 -89.0602 7.9049 179.7912 149.5422 -38.5715 -98.4148 73.4715 -19.7162 165.8895 -158.3855 27.2202 91.8233 -82.5709 4.549 -175.7271 -171.8952 7.8287 -10.7257 173.9883 165.3694 -9.9166 0.5166 -179.8092 -179.2454 0.4288 -179.4399 0.3183 0.2588 -179.9831 -5.3928 -177.0363 174.9827 3.3392 -0.959 179.6597 178.6365 -0.7448 7.3417 -174.7351 -178.3947 -0.4714 -2.9167 -178.8445 172.3721 -3.5556 -0.4228 179.6943 179.8191 -0.0638 0.8209 -179.3867 -179.8026 -0.0103 4.7862 -179.2352 -173.159 2.8196 -0.1242 -179.9193 179.7602 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:10,13,11,12,6,9,7,8,5,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:23CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s6;s7s10;s8;s9s12;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.520978 0.000000 2.343839 1.340120 0.000000 2.321131 2.276692 1.467161 0.000000 1.506508 2.353504 2.307002 1.343089 0.000000 1.504161 2.489997 3.505773 3.526986 2.571803 0.000000 2.541267 1.438432 2.528865 3.682348 3.699633 2.872861 0.000000 3.773764 2.542194 1.445914 2.518107 3.650415 4.838729 3.249173 0.000000 3.745179 3.629822 2.520596 1.445001 2.525220 4.888034 4.979847 2.903489 0.000000 2.465386 2.783421 3.978524 4.417313 3.721677 1.347116 2.446544 5.104539 5.797827 0.000000 2.847910 2.387520 3.616401 4.510882 4.186876 2.445277 1.345902 4.469438 5.877749 1.457879 0.000000 4.672975 3.690666 2.396468 2.807249 4.131293 5.793578 4.564242 1.349076 2.464670 6.226369 5.739385 0.000000 4.661867 4.125021 2.810301 2.395084 3.683097 5.817383 5.295023 2.465625 1.348973 6.529245 6.350748 1.466257 0.000000 1.098670 2.161003 2.994091 2.965020 2.123346 2.121357 2.994286 4.375210 4.314414 2.993743 3.291145 5.275366 5.248049 0.000000 2.303469 3.405467 3.352996 2.161140 1.080333 3.030683 4.700528 4.632290 2.910467 4.325095 5.032247 4.935856 4.220494 2.690475 0.000000 2.251695 3.475930 4.335743 4.039924 2.881314 1.085156 3.956332 5.698627 5.273845 2.113350 3.434016 6.522432 6.342901 2.712795 2.948753 0.000000 3.513611 2.194959 2.915441 4.280560 4.547835 3.955973 1.083137 3.169636 5.431854 3.438581 2.122600 4.515526 5.497399 3.867085 5.594378 5.039288 0.000000 4.326912 2.887180 2.202316 3.503351 4.504384 5.254061 3.101734 1.083097 3.986312 5.252973 4.348283 2.126599 3.457943 4.878802 5.538788 6.211096 2.677000 0.000000 4.279802 4.476190 3.504509 2.199713 2.853012 5.333759 5.871477 3.986756 1.083292 6.388542 6.660157 3.458846 2.128923 4.775285 2.825727 5.518745 6.412567 5.069517 0.000000 3.465954 3.852890 5.011857 5.391837 4.627640 2.119300 3.389680 6.090655 6.731839 1.084306 2.185383 7.194395 7.481834 3.942869 5.097006 2.451544 4.287042 6.194114 7.264245 0.000000 3.920956 3.389026 4.561531 5.554487 5.271023 3.392384 2.117030 5.234527 6.893126 2.183733 1.084672 6.536395 7.274799 4.277765 6.106065 4.285403 2.466093 4.925553 7.706947 2.471569 0.000000 5.715700 4.631306 3.397540 3.889846 5.215328 6.800313 5.330858 2.117950 3.409064 7.134179 6.529946 1.084993 2.186810 6.304691 6.006688 7.555617 5.105214 2.467578 4.309424 8.077795 7.231709 0.000000 5.700392 5.209940 3.893003 3.396349 4.618373 6.837707 6.365185 3.410251 2.118089 7.579066 7.421686 2.187275 1.084931 6.262808 5.010061 7.298992 6.523306 4.308157 2.471551 8.510268 8.334173 2.459432 0.000000 1.9955626 0.6269294 0.4974157 -9.90024 -9.89982 -9.89957 -9.89820 -9.89785 -9.89743 -9.89648 -9.89019 -0.81706 -0.76579 -0.73140 -0.70150 -0.67993 -0.64124 -0.62158 -0.56837 -0.53753 -0.51459 -0.50993 -0.46274 -0.45298 -0.43624 -0.42323 -0.39738 -0.38598 -0.38173 -0.37400 -0.36055 -0.34733 -0.33428 -0.31967 -0.30908 -0.30160 -0.28344 -0.27959 -0.25087 -0.24772 -0.20590 -0.15601 -0.09659 -0.05048 0.00518 0.01076 0.05658 0.10401 0.10839 0.11701 0.12879 0.13103 0.13433 0.13625 0.13981 0.14470 0.16010 0.17161 0.17536 0.20643 0.20796 0.22364 0.22610 0.22694 0.25754 0.26353 0.27092 0.27979 0.28718 0.29575 0.30184 0.30719 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5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.17422 0.81400 0.73014 0.61005 0.89902 0.88102 0.90414 0.09864 0.06488 0.18883 1.17429 0.81379 0.74984 0.40338 0.93956 0.89260 0.79074 -0.09915 -0.09301 0.17728 1.17429 0.81369 0.75458 0.44418 0.94007 0.91018 0.79270 -0.05181 -0.11097 0.20534 1.17434 0.81376 0.76139 0.37779 0.93293 0.91512 0.78348 -0.09593 -0.23378 0.19561 1.17433 0.81398 0.74388 0.57223 0.90183 0.94454 0.77422 0.11745 0.21340 0.23106 1.17441 0.81411 0.75504 0.49599 0.86470 0.94768 0.78295 0.04952 0.14929 0.14666 1.17433 0.81403 0.75240 0.52297 0.91921 0.93519 0.78807 0.11470 0.17215 0.21951 1.17434 0.81399 0.75415 0.51212 0.92810 0.93885 0.76960 0.07894 0.17351 0.22867 1.17434 0.81400 0.75456 0.52579 0.91410 0.95429 0.76684 0.09185 0.18974 0.23224 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AuxInfo=1/0/N:10,13,11,12,6,9,7,8,5,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:23CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s6;s7s10;s8;s9s12;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.520123 0.000000 2.369425 1.415035 0.000000 2.351039 2.351023 1.478581 0.000000 1.509389 2.409386 2.357804 1.399911 0.000000 1.503202 2.550104 3.699996 3.758802 2.717127 0.000000 2.548910 1.426099 2.600949 3.757210 3.754945 2.907643 0.000000 3.787423 2.599067 1.434811 2.520292 3.699064 5.061584 3.334472 0.000000 3.776454 3.704545 2.522404 1.445089 2.586715 5.159392 5.060245 2.897236 0.000000 2.484441 2.853396 4.220159 4.693380 3.898790 1.380215 2.482470 5.398709 6.129413 0.000000 2.883454 2.440959 3.803003 4.707714 4.318926 2.478652 1.397663 4.695997 6.104828 1.453612 0.000000 4.741059 3.807662 2.439262 2.849143 4.231199 6.108320 4.701663 1.393542 2.476762 6.621975 6.038889 0.000000 4.733840 4.238140 2.844206 2.443869 3.792755 6.146085 5.415287 2.476879 1.389846 6.929829 6.636500 1.448910 0.000000 1.136329 2.101465 2.855581 2.794495 1.999681 2.067341 2.989423 4.183080 4.110227 2.931439 3.292250 5.097703 5.065479 0.000000 2.312290 3.465144 3.417141 2.234424 1.092146 3.158721 4.758295 4.699628 3.009878 4.489886 5.156103 5.057036 4.362956 2.582185 0.000000 2.252292 3.543969 4.541748 4.295882 3.035039 1.096029 4.002322 5.947674 5.592853 2.165265 3.480301 6.876777 6.723141 2.659033 3.094521 0.000000 3.548078 2.192231 2.939778 4.316962 4.598441 4.001270 1.096501 3.184385 5.457558 3.473776 2.165994 4.571090 5.540564 3.923480 5.653121 5.094520 0.000000 4.344431 2.930302 2.202423 3.519143 4.560061 5.458285 3.182448 1.095880 3.993008 5.525398 4.564670 2.165633 3.472504 4.714145 5.611712 6.441928 2.678869 0.000000 4.321408 4.559090 3.519884 2.208131 2.910942 5.609991 5.960125 3.992808 1.095606 6.726082 6.891323 3.474214 2.166295 4.594445 2.926796 5.849762 6.452839 5.088531 0.000000 3.486054 3.946348 5.306454 5.726460 4.832621 2.144632 3.453753 6.471668 7.152550 1.096474 2.198492 7.698478 7.991095 3.860797 5.288232 2.494007 4.348970 6.556146 7.692479 0.000000 3.976593 3.437379 4.735192 5.748844 5.412914 3.449021 2.164905 5.451554 7.119583 2.201366 1.095470 6.828549 7.554977 4.317102 6.246604 4.359371 2.496282 5.132678 7.943213 2.503551 0.000000 5.784475 4.739420 3.438390 3.944334 5.326649 7.124500 5.459724 2.161116 3.450365 7.542296 6.831133 1.095767 2.197178 6.119613 6.145376 7.929198 5.141218 2.496782 4.355669 8.610619 7.525664 0.000000 5.775629 5.333931 3.939674 3.444222 4.723798 7.181772 6.502396 3.450702 2.157375 8.006747 7.730148 2.195444 1.096153 6.074737 5.147469 7.699981 6.584821 4.353183 2.498565 9.060436 8.642157 2.500262 0.000000 2.0916032 0.5769783 0.4568919 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4604 LenP2D= 16368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.60D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -500.420117595687 -500.488706558461 -0.068588962774 -500.601467295299 -0.112760736838 -500.595672962940 0.005794332359 -500.606391288719 -0.010718325779 -500.607045217327 -0.000653928608 -500.607141633826 -0.000096416498 -500.607154784522 -0.000013150696 -500.607129366813 0.000025417709 -500.607129376829 -0.000000010016 -500.607129516470 -0.000000139641 -500.607129581258 -0.000000064788 -500.607129589940 -0.000000008682 -500.607129590538 -0.000000000599 -500.607129590600 -0.000000000062 -500.607129590606 -0.000000000006 -500.607129590616 -0.000000000009 -500.607129591 17 4.988738669748e+02 -2.563193655542e+03 8.633120883729e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.95140699e-02 1.14663928e-01 -1.98472622e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.009011728 -0.001431804 0.027965272 -0.051632411 -0.003361003 -0.015287107 0.044161949 -0.010906449 0.009478050 0.033229349 -0.007674450 0.002882630 -0.021661869 0.026409473 -0.013483646 -0.001937107 0.010890563 -0.005379046 0.025590361 -0.005555939 -0.013339125 -0.026773380 0.001566178 -0.008165000 -0.016092254 0.013474226 -0.003463107 -0.011176256 -0.011795115 0.000399541 -0.030674919 0.001557118 0.011320596 0.030891348 0.010992408 0.006382659 0.016974597 -0.026176225 0.003485028 -0.002213554 0.002952491 -0.011258907 -0.001451627 0.008893198 -0.000724362 0.000978890 0.008281002 0.001817683 0.002158685 -0.009207211 -0.000369663 -0.002777207 -0.007925239 -0.000733898 0.002329527 0.008012130 0.000509810 -0.007111838 0.002151075 0.004079592 -0.005146391 -0.006410172 0.001299379 0.005413392 -0.005765786 0.001122884 0.007908985 0.001029532 0.001460737 0.051632411 0.014715537 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -500.628403885268 -500.628546058341 -0.000142173073 -500.628535513130 0.000010545211 -500.628549175623 -0.000013662493 -500.628505637926 0.000043537697 -500.628504547057 0.000001090870 -500.628505842983 -0.000001295926 -500.628505821478 0.000000021505 -500.628505873537 -0.000000052059 -500.628505875085 -0.000000001548 -500.628505875137 -0.000000000052 -500.628505875154 -0.000000000017 -500.628505875155 -0.000000000002 -500.628505875 13 4.979515809015e+02 -2.535346971383e+03 8.498588018175e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.925680 -9.913045 -9.910775 -9.909685 -9.907912 -9.907741 -9.907291 -9.905787 -9.905666 -9.905367 -9.904720 -9.904621 -9.903642 -0.808392 -0.760950 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0.999953 1.022325 1.030720 1.110048 1.138021 1.150337 1.190237 1.195256 1.221389 1.232847 1.275876 1.328084 1.402003 1.457456 1.486537 22.277188 22.441414 22.514871 22.544459 22.568525 22.606938 22.631320 22.669700 22.685407 22.729026 22.740566 22.762687 22.802509 15.955097 15.956283 15.953306 15.953527 15.954775 15.952703 15.956552 15.954842 15.955991 15.956499 15.956324 15.955365 15.955218 1.436068 1.479290 1.512704 1.596671 1.618180 1.630883 1.622737 1.445082 1.516905 1.353029 1.401594 1.150434 1.121286 1.319418 1.177204 1.327722 1.159042 1.264300 1.276283 1.406281 1.287495 1.008696 1.411030 1.426770 1.269417 1.430352 1.189545 1.126908 1.125834 1.197029 1.271120 1.333696 1.353571 1.451031 1.479351 1.448607 1.107273 1.183984 1.374734 1.208528 1.314278 1.194460 1.192481 1.209309 1.364167 1.317734 1.168565 1.416802 1.390526 1.194094 1.411719 1.221406 0.960772 1.096232 1.407831 1.377268 1.465292 1.315310 1.424978 1.445435 1.594058 1.435802 1.648297 1.576352 1.293660 1.696369 2.028628 1.716327 1.852118 1.637333 1.532935 1.512782 1.768897 1.936875 2.018747 1.628335 2.049972 2.037457 1.644868 1.657118 2.029149 1.614074 1.634116 1.909836 1.866400 1.598551 2.379589 2.216147 2.318291 2.520664 2.281324 2.656551 2.025006 2.820554 2.338958 2.156154 2.416010 2.359728 2.549257 2.234105 2.267757 2.311315 2.983785 2.874397 2.958070 2.894150 2.860823 2.991780 3.022727 2.979886 3.009950 2.978159 2.656626 2.591737 2.621627 2.740432 2.703256 2.760753 2.940482 2.680585 2.875437 2.910824 2.860503 2.930828 57.412152 57.406641 57.409035 57.401726 57.395461 57.410331 57.414654 57.398891 57.396959 57.392907 57.393663 57.382857 57.386053 4.979515809014D+02 PT802.600S 2017-07-27T12:30:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C C C C C C C C H H H H H H H H H H -0.364945 0.250674 0.127743 0.375288 -0.486930 -0.180338 -0.412553 -0.372271 -0.417750 -0.248910 -0.219228 -0.231649 -0.232291 0.278747 0.260411 0.231457 0.238517 0.243741 0.250486 0.229053 0.225265 0.227893 0.227589 0.00000 -9.90774 -9.90729 -9.90579 -9.90567 -9.90537 -9.90472 -9.90462 -9.90364 -0.80839 -0.76095 -0.72574 -0.69535 -0.67463 -0.64435 -0.61569 -0.56846 -0.53889 -0.51443 -0.51058 -0.46027 -0.44905 -0.43328 -0.41939 -0.39696 -0.38645 -0.37889 -0.37261 -0.36270 -0.35291 -0.32530 -0.32000 -0.31332 -0.29527 -0.28859 -0.28406 -0.25246 -0.24148 -0.20710 -0.15491 -0.09829 -0.05735 -0.00385 0.00287 0.04983 0.09364 0.10056 0.10860 0.12313 0.12519 0.12792 0.12965 0.13127 0.13754 0.14811 0.16669 0.17517 0.18876 0.20577 0.21790 0.22152 0.22735 0.25811 0.26474 0.26742 0.27558 0.28253 0.28763 0.29516 0.30913 0.32371 0.32842 0.33367 0.34612 0.34798 0.35549 0.36238 0.36435 0.36905 0.37872 0.38300 0.38712 0.39231 0.40083 0.41425 0.41876 0.42495 0.43012 0.44999 0.45355 0.46391 0.47024 0.48204 0.49881 0.51617 0.54358 0.54744 0.56268 0.59708 0.60563 0.61628 0.62234 0.64871 0.66116 0.68018 0.68888 0.72292 0.74452 0.76683 0.79433 0.81725 0.88696 0.90477 0.92584 0.93056 0.95178 0.96427 0.98183 0.99995 1.02233 1.03072 1.11005 1.13802 1.15034 1.19024 1.19526 1.22139 1.23285 1.27588 1.32808 1.40200 1.45746 1.48654 22.27719 22.44141 22.51487 22.54446 22.56853 22.60694 22.63132 22.66970 22.68541 22.72903 22.74057 22.76269 22.80251 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -9.92568 -9.91304 -9.91078 -9.90968 -9.90791 -9.90774 -9.90729 -9.90579 -9.90567 -9.90537 -9.90472 -9.90462 -9.90364 -0.80839 -0.76095 -0.72574 -0.69535 -0.67463 -0.64435 -0.61569 -0.56846 -0.53889 -0.51443 -0.51058 -0.46027 -0.44905 -0.43328 -0.41939 -0.39696 -0.38645 -0.37889 -0.37261 -0.36270 -0.35291 -0.32530 -0.32000 -0.31332 -0.29527 -0.28859 -0.28406 -0.25246 -0.24148 -0.20710 -0.15491 -0.09829 -0.05735 -0.00385 0.00287 0.04983 0.09364 0.10056 0.10860 0.12313 0.12519 0.12792 0.12965 0.13127 0.13754 0.14811 0.16669 0.17517 0.18876 0.20577 0.21790 0.22152 0.22735 0.25811 0.26474 0.26742 0.27558 0.28253 0.28763 0.29516 0.30913 0.32371 0.32842 0.33367 0.34612 0.34798 0.35549 0.36238 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2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.17426 0.81397 0.72989 0.61432 0.90191 0.88599 0.87873 0.09293 0.06399 0.15356 1.17435 0.81383 0.75065 0.41385 0.92138 0.88681 0.78312 -0.09652 -0.14296 0.19948 1.17434 0.81376 0.75047 0.48674 0.91775 0.90589 0.78593 -0.05789 -0.13964 0.22670 1.17439 0.81383 0.75722 0.42396 0.92550 0.90191 0.77387 -0.11935 -0.22299 0.21230 1.17438 0.81403 0.74288 0.58709 0.87879 0.93194 0.77367 0.11909 0.20427 0.26112 1.17443 0.81411 0.75343 0.52236 0.88027 0.94031 0.75751 0.01931 0.15320 0.21597 1.17438 0.81405 0.75028 0.55881 0.91792 0.93460 0.76202 0.08985 0.16359 0.24222 1.17437 0.81404 0.75198 0.54009 0.92027 0.93394 0.75927 0.07213 0.16778 0.24279 1.17438 0.81404 0.75170 0.55257 0.90784 0.94132 0.76169 0.07460 0.19136 0.24789 1.17442 0.81418 0.75446 0.51736 0.92815 0.90268 0.77156 0.13650 -0.02478 0.24444 1.17441 0.81416 0.75271 0.54368 0.92080 0.90943 0.76627 0.04940 0.04423 0.25431 1.17442 0.81415 0.75468 0.52515 0.92600 0.91400 0.75824 0.04949 0.06635 0.25462 1.17443 0.81416 0.75609 0.52295 0.93823 0.90573 0.75351 0.14219 -0.03034 0.25179 0.47644 0.25985 0.51194 0.23380 0.51409 0.25575 0.51550 0.24852 0.51610 0.24875 0.51560 0.24188 0.51546 0.26061 0.51564 0.26462 0.51597 0.26012 0.51605 0.26094 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C C C C C C C C H H H H H H H H H H -0.309540 0.296006 0.135947 0.359369 -0.487267 -0.230908 -0.407715 -0.376658 -0.417382 -0.218978 -0.229406 -0.237112 -0.228733 0.263716 0.254258 0.230157 0.235975 0.235149 0.242518 0.223930 0.219740 0.223919 0.223016 0.00000 -1.74117004e-01 1.55216773e-01 -2.08781297e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4426 0.3945 -0.5307 0.7957 -66.4033 -65.4442 -81.6072 -0.9404 0.1000 -0.4932 4.7483 5.7074 -10.4557 -0.9404 0.1000 -0.4932 6.8599 -0.3768 -15.1173 0.2513 -1.1916 6.2553 -2.4773 2.5113 -3.4118 0.8685 -2194.2800 -660.1303 -113.0830 9.8211 -9.6203 7.2281 -0.8979 20.3049 -9.0650 -479.2036 -479.6539 -158.8657 1.8910 3.7086 -1.1422 0 -500.6285059 3.697E-9 1.968E-4 3.5302314,4.243299,-7.7735304,-0.699165,0.074335,-0.3666714 C01 [X(C13H10)] -0.174117 0.1552168 -0.2087813 @ -0.001051478 -0.000083081 0.000190267 0.000295658 0.000114235 0.000176932 0.000033249 -0.000057375 -0.000128910 0.000216164 -0.000142753 0.000217073 0.000230707 0.000152913 -0.000345447 0.000214470 -0.000378604 0.000246617 -0.000361206 0.000157126 -0.000005124 0.000078196 0.000171312 0.000055585 -0.000042005 -0.000168904 0.000054551 -0.000088168 0.000160161 -0.000048092 0.000286584 0.000008555 -0.000321543 -0.000011781 0.000135266 -0.000025653 0.000050750 -0.000104887 0.000040160 0.000310432 0.000076915 -0.000271877 -0.000069425 0.000039672 0.000038274 -0.000094984 0.000127606 -0.000010553 0.000024163 -0.000086889 0.000031188 -0.000098696 -0.000078816 -0.000039057 -0.000027828 0.000145653 -0.000048505 -0.000088375 0.000001517 0.000085979 -0.000016988 -0.000120330 0.000112854 0.000113804 -0.000030530 0.000011057 0.000096756 -0.000038763 -0.000015778 156.13909999999998 AuxInfo=1/0/N:10,13,11,12,6,9,7,8,5,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:23CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s6;s7s10;s8;s9s12;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000101892 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C13H10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.13909999999998 0 1 AuxInfo=1/0/N:10,13,11,12,6,9,7,8,5,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:23CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s6;s7s10;s8;s9s12;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20555.inp" -scrdir="/scratch/" chk=000101892-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 000101892 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001052 0.000197 0.007784 0.001756 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.308665e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 686.9080787023 150 352 150 44 44 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:10,13,11,12,6,9,7,8,5,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:23CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s6;s7s10;s8;s9s12;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.520123 0.000000 2.369425 1.415035 0.000000 2.351038 2.351023 1.478581 0.000000 1.509389 2.409386 2.357804 1.399910 0.000000 1.503202 2.550103 3.699996 3.758801 2.717127 0.000000 2.548911 1.426100 2.600949 3.757210 3.754946 2.907643 0.000000 3.787423 2.599067 1.434810 2.520292 3.699064 5.061584 3.334473 0.000000 3.776453 3.704544 2.522404 1.445089 2.586715 5.159391 5.060246 2.897236 0.000000 2.484442 2.853397 4.220160 4.693380 3.898791 1.380216 2.482471 5.398710 6.129413 0.000000 2.883455 2.440960 3.803003 4.707714 4.318927 2.478652 1.397663 4.695998 6.104828 1.453612 0.000000 4.741058 3.807662 2.439262 2.849143 4.231199 6.108320 4.701663 1.393542 2.476762 6.621975 6.038890 0.000000 4.733839 4.238140 2.844206 2.443869 3.792754 6.146085 5.415287 2.476879 1.389845 6.929829 6.636500 1.448911 0.000000 1.136329 2.101465 2.855581 2.794495 1.999681 2.067341 2.989423 4.183080 4.110227 2.931439 3.292250 5.097703 5.065479 0.000000 2.312290 3.465144 3.417140 2.234423 1.092146 3.158721 4.758295 4.699627 3.009877 4.489886 5.156103 5.057035 4.362955 2.582185 0.000000 2.252292 3.543969 4.541748 4.295882 3.035040 1.096029 4.002322 5.947674 5.592853 2.165265 3.480301 6.876777 6.723140 2.659033 3.094521 0.000000 3.548079 2.192231 2.939779 4.316963 4.598442 4.001271 1.096501 3.184386 5.457559 3.473776 2.165995 4.571091 5.540564 3.923481 5.653121 5.094520 0.000000 4.344431 2.930302 2.202423 3.519143 4.560061 5.458285 3.182448 1.095881 3.993009 5.525398 4.564670 2.165634 3.472505 4.714145 5.611712 6.441928 2.678869 0.000000 4.321407 4.559089 3.519884 2.208131 2.910941 5.609990 5.960125 3.992807 1.095606 6.726082 6.891323 3.474214 2.166294 4.594445 2.926795 5.849762 6.452839 5.088531 0.000000 3.486054 3.946348 5.306454 5.726460 4.832622 2.144632 3.453753 6.471668 7.152550 1.096473 2.198492 7.698478 7.991095 3.860796 5.288232 2.494008 4.348970 6.556145 7.692479 0.000000 3.976593 3.437379 4.735192 5.748843 5.412914 3.449021 2.164904 5.451554 7.119582 2.201366 1.095469 6.828549 7.554976 4.317101 6.246604 4.359372 2.496281 5.132677 7.943212 2.503551 0.000000 5.784474 4.739420 3.438390 3.944334 5.326649 7.124500 5.459725 2.161116 3.450365 7.542297 6.831133 1.095767 2.197178 6.119613 6.145376 7.929199 5.141219 2.496783 4.355669 8.610619 7.525663 0.000000 5.775629 5.333931 3.939674 3.444223 4.723798 7.181772 6.502396 3.450702 2.157375 8.006748 7.730148 2.195444 1.096153 6.074737 5.147469 7.699981 6.584822 4.353184 2.498565 9.060436 8.642157 2.500262 0.000000 C13H10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:10,13,11,12,6,9,7,8,5,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:23CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s6;s7s10;s8;s9s12;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.0916031 0.5769783 0.4568919 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= 4851 NPrTT= 25056 LenC2= 4604 LenP2D= 16368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.60D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -500.461149481696 -500.522526303878 -0.061376822182 -500.612675172832 -0.090148868954 -500.611920820708 0.000754352124 -500.626283492898 -0.014362672191 -500.628179212377 -0.001895719478 -500.628521150029 -0.000341937652 -500.628553373031 -0.000032223002 -500.628555691084 -0.000002318053 -500.628514841382 0.000040849701 -500.628514718199 0.000000123183 -500.628514997653 -0.000000279454 -500.628515021862 -0.000000024209 -500.628515035262 -0.000000013400 -500.628515036322 -0.000000001060 -500.628515036590 -0.000000000268 -500.628515036581 0.000000000009 -500.628515036587 -0.000000000006 -500.628515037 18 4.979515258234e+02 -2.535346846253e+03 8.498587266906e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861765. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.48D-15 1.39D-09 XBig12= 1.90D+03 3.71D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.48D-15 1.39D-09 XBig12= 4.13D+02 4.91D+00. 69 vectors produced by pass 2 Test12= 6.48D-15 1.39D-09 XBig12= 2.62D+00 1.75D-01. 69 vectors produced by pass 3 Test12= 6.48D-15 1.39D-09 XBig12= 1.16D-03 3.34D-03. 48 vectors produced by pass 4 Test12= 6.48D-15 1.39D-09 XBig12= 1.46D-07 3.16D-05. 8 vectors produced by pass 5 Test12= 6.48D-15 1.39D-09 XBig12= 6.17D-12 1.95D-07. 2 vectors produced by pass 6 Test12= 6.48D-15 1.39D-09 XBig12= 1.67D-15 5.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 334 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.636 -5.746 148.517 -0.430 1.107 59.421 701.817 -66.041 387.251 -8.387 4.489 95.212 (Enter /mnt/data/applications/G09/g09/l716.exe) PT971.400S 2017-07-27T12:34:48.000+02:00 -9.92568 -9.91305 -9.91078 -9.90969 -9.90791 -9.90774 -9.90729 -9.90579 -9.90567 -9.90537 -9.90472 -9.90462 -9.90364 -0.80839 -0.76095 -0.72574 -0.69535 -0.67463 -0.64435 -0.61569 -0.56846 -0.53889 -0.51443 -0.51058 -0.46027 -0.44905 -0.43328 -0.41939 -0.39696 -0.38645 -0.37889 -0.37261 -0.36270 -0.35291 -0.32531 -0.32000 -0.31332 -0.29527 -0.28859 -0.28406 -0.25246 -0.24148 -0.20710 -0.15491 -0.09829 -0.05735 -0.00385 0.00287 0.04983 0.09364 0.10056 0.10860 0.12313 0.12519 0.12792 0.12965 0.13127 0.13753 0.14811 0.16669 0.17517 0.18876 0.20577 0.21790 0.22152 0.22735 0.25811 0.26474 0.26741 0.27557 0.28252 0.28762 0.29516 0.30912 0.32371 0.32842 0.33367 0.34611 0.34798 0.35549 0.36238 0.36435 0.36906 0.37872 0.38298 0.38712 0.39231 0.40082 0.41422 0.41876 0.42495 0.43012 0.44998 0.45355 0.46390 0.47024 0.48204 0.49881 0.51616 0.54358 0.54745 0.56268 0.59708 0.60563 0.61629 0.62234 0.64871 0.66115 0.68018 0.68888 0.72291 0.74451 0.76684 0.79433 0.81725 0.88696 0.90477 0.92584 0.93056 0.95179 0.96427 0.98183 0.99995 1.02233 1.03072 1.11004 1.13802 1.15034 1.19024 1.19526 1.22138 1.23285 1.27587 1.32808 1.40200 1.45746 1.48654 22.27719 22.44141 22.51487 22.54446 22.56852 22.60694 22.63132 22.66970 22.68541 22.72902 22.74056 22.76269 22.80251 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C C C C C C C C H H H H H H H H H H -0.309569 0.296046 0.135945 0.359332 -0.487256 -0.230880 -0.407741 -0.376655 -0.417387 -0.218978 -0.229409 -0.237114 -0.228714 0.263718 0.254261 0.230153 0.235975 0.235153 0.242521 0.223929 0.219741 0.223921 0.223008 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C C C C C C C C -0.045851 0.296046 0.135945 0.359332 -0.232995 -0.000727 -0.171766 -0.141502 -0.174866 0.004951 -0.009668 -0.013192 -0.005707 0.00000 -1.72922921e-01 -1.50130178e-01 2.13394280e-01 2.59635811e+02 -5.74591163e+00 1.48516970e+02 -4.29951190e-01 1.10697495e+00 5.94209301e+01 -13.4803 -4.2005 -0.0007 -0.0003 -0.0001 4.9215 97.9343 130.0359 198.4249 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 97.9292 130.0307 198.4244 248.1087 255.8219 392.0700 411.2225 452.7771 479.8391 504.7578 522.8291 543.6536 596.6225 611.6368 666.6518 694.4672 698.4283 739.3291 756.9187 781.4615 792.8229 819.1666 853.4147 855.8344 926.9659 936.9086 957.6691 966.0076 977.6872 983.0484 983.6059 993.0925 1039.5848 1100.3648 1114.8629 1127.4395 1154.9609 1166.3009 1189.2554 1210.8019 1261.8397 1319.2009 1344.3683 1369.2458 1387.4661 1408.0325 1456.4369 1467.5156 1515.2923 1528.9280 1538.3578 1605.6195 1627.0386 2755.0801 3119.5885 3121.8852 3125.4513 3130.1788 3145.3720 3146.0619 3160.8155 3161.8601 3185.8696 4.5315 3.4661 4.0517 4.1982 3.8229 3.2890 3.8060 2.9611 3.2560 5.1169 3.0531 3.4202 6.7579 5.8384 1.6273 1.7769 2.3413 1.9366 2.3858 1.8127 3.0680 1.5653 2.2057 2.6360 1.7882 1.3064 1.3608 1.3086 2.7734 2.5414 1.3301 2.2578 1.3012 2.0757 1.8899 1.6609 1.1821 1.1020 1.4877 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