Gaussian 09 GINC-KIMIK2152 CBGUSER 000006208 EM64L-G09RevD.01 14-Apr-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 120.0624 0 1 AuxInfo=1/0/N:8,7,6,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.1/rA:15OOO1C3C3C3C3CC3HHHHHH/rB:;;s1s2;s1;s4;s5s6;s2;s3s5;s6;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14922.inp" -scrdir="/scratch/" chk=000006208.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000006208 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 6 6 7 8 8 8 9 4 5 4 8 9 6 7 9 7 10 11 12 13 14 15 1.3588 1.3589 1.3219 1.4449 1.2469 1.3755 1.3754 1.4233 1.4154 1.0807 1.0808 1.0945 1.0945 1.0933 1.104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 1 1 2 1 1 7 4 4 7 5 5 6 2 2 2 12 12 13 3 3 5 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 5 8 2 6 6 7 9 9 7 10 10 6 11 11 12 13 14 13 14 14 5 15 15 106.6189 118.4536 115.2531 110.5645 134.1824 110.5715 117.9318 131.4966 106.131 126.7975 127.0715 106.1141 126.5515 127.3344 110.1912 110.1906 107.8294 110.8458 108.8542 108.8563 126.7822 118.1712 115.0466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 4 4 8 8 4 4 4 1 1 2 2 1 1 9 9 1 1 7 7 4 4 10 10 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 4 4 5 5 4 4 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 7 7 7 7 2 6 7 9 1 6 12 13 14 7 10 7 10 6 11 6 11 3 15 3 15 5 11 5 11 -179.9927 -0.0114 0.0148 -179.986 179.9723 -0.0032 61.318 -61.3124 -179.9983 0.0039 -179.9902 179.9803 -0.0138 -0.0124 179.9979 179.9885 -0.0012 179.937 -0.0351 -0.0639 179.9639 0.005 179.9947 179.9991 -0.0113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2102 LenP2D= 7824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 2.67D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01098 0.01781 0.02040 0.02124 0.02171 0.02249 0.02325 0.02449 0.02724 0.07178 0.10074 0.10383 0.10700 0.15105 0.16000 0.16001 0.16150 0.16426 0.16839 0.19319 0.23061 0.24171 0.25040 0.29536 0.33508 0.33654 0.34301 0.34331 0.34813 0.35921 0.36224 0.40057 0.41227 0.44198 0.47629 0.50283 0.55506 0.61088 0.84895 RFO step: Lambda=-8.28355122D-06. 1 2 3 0.00199016 0.00000511 0.00000000 0.00000525 0.00000441 0.00000441 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 2.61509 2.71939 2.57853 2.79300 2.39546 2.64653 2.63838 2.74183 2.70920 2.05395 2.05634 2.08845 2.08845 2.07443 2.10844 1.84810 2.00640 1.98767 1.94562 2.34990 1.89464 2.03686 2.35169 1.84848 2.21592 2.21878 1.88794 2.17062 2.22462 1.92652 1.92652 1.83116 1.92655 1.92558 1.92557 2.16057 2.12646 1.99614 3.14143 -0.00009 0.00024 -3.14147 -3.14152 -0.00002 1.06731 -1.06729 -3.14158 -0.00008 3.14156 -3.14159 0.00005 -0.00029 3.14151 3.14145 0.00006 -3.13772 -0.00332 0.00372 3.13812 0.00023 -3.14158 -3.14141 -0.00003 0.00003 -0.00086 -0.00064 -0.00062 0.00031 0.00054 0.00062 0.00032 0.00040 0.00006 0.00003 0.00015 0.00015 0.00018 0.00035 0.00060 0.00050 0.00029 -0.00030 0.00002 -0.00012 0.00014 -0.00002 -0.00012 0.00006 0.00006 -0.00006 0.00013 -0.00007 0.00005 0.00005 0.00013 -0.00011 -0.00005 -0.00005 0.00001 0.00020 -0.00020 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00028 0.00025 -0.00027 0.00026 -0.00002 0.00000 -0.00002 0.00000 0.00185 -0.00314 -0.00041 -0.00182 0.00050 0.00083 0.00107 0.00147 0.00056 0.00017 0.00007 0.00062 0.00063 0.00028 0.00052 0.00112 0.00096 0.00008 -0.00136 0.00128 0.00040 0.00313 -0.00353 0.00026 -0.00080 0.00055 -0.00041 0.00001 0.00041 0.00068 0.00069 0.00095 -0.00198 -0.00009 -0.00009 -0.00169 0.00137 0.00028 0.00014 0.00010 -0.00022 -0.00013 -0.00008 -0.00002 -0.00078 0.00080 0.00001 0.00006 0.00003 0.00000 -0.00003 0.00026 0.00007 0.00015 -0.00004 -0.00363 0.00320 -0.00351 0.00331 -0.00020 0.00000 -0.00017 0.00003 -0.00147 -0.00218 -0.00185 -0.00139 -0.00044 0.00013 0.00025 -0.00081 0.00029 -0.00004 -0.00014 -0.00018 -0.00018 0.00014 0.00040 0.00092 0.00212 0.00103 -0.00027 -0.00076 0.00008 -0.00060 0.00052 -0.00020 0.00050 -0.00029 -0.00053 0.00124 -0.00071 0.00005 0.00004 0.00051 0.00065 -0.00064 -0.00064 0.00171 -0.00078 -0.00093 0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00043 -0.00045 -0.00001 0.00003 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00011 0.00004 -0.00008 -0.00003 -0.00002 -0.00001 0.00000 0.00039 -0.00532 -0.00226 -0.00321 0.00006 0.00096 0.00132 0.00066 0.00085 0.00013 -0.00007 0.00044 0.00044 0.00041 0.00092 0.00204 0.00308 0.00111 -0.00163 0.00052 0.00048 0.00253 -0.00301 0.00005 -0.00031 0.00025 -0.00094 0.00125 -0.00030 0.00072 0.00073 0.00146 -0.00133 -0.00073 -0.00072 0.00004 0.00061 -0.00063 0.00015 0.00008 -0.00022 -0.00012 -0.00009 0.00000 -0.00034 0.00035 0.00000 0.00009 0.00004 0.00000 -0.00005 0.00028 0.00008 0.00015 -0.00005 -0.00362 0.00309 -0.00347 0.00324 -0.00023 -0.00002 -0.00018 0.00003 2.61547 2.71407 2.57627 2.78980 2.39552 2.64749 2.63971 2.74250 2.71005 2.05408 2.05627 2.08889 2.08889 2.07484 2.10936 1.85014 2.00949 1.98877 1.94399 2.35042 1.89512 2.03939 2.34867 1.84853 2.21562 2.21904 1.88700 2.17187 2.22432 1.92725 1.92725 1.83262 1.92522 1.92485 1.92485 2.16061 2.12706 1.99551 3.14158 -0.00001 0.00001 -3.14159 3.14157 -0.00002 1.06697 -1.06694 -3.14158 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00001 -3.14134 -0.00023 0.00025 3.14136 0.00000 3.14158 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000857 0.000253 0.005395 0.001989 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.714370e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 4 5 5 6 6 7 8 8 8 9 4 5 4 8 9 6 7 9 7 10 11 12 13 14 15 1.3838 1.439 1.3645 1.478 1.2676 1.4005 1.3962 1.4509 1.4336 1.0869 1.0882 1.1052 1.1052 1.0977 1.1157 -DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 4 4 1 1 2 1 1 7 4 4 7 5 5 6 2 2 2 12 12 13 3 3 5 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 5 8 2 6 6 7 9 9 7 10 10 6 11 11 12 13 14 13 14 14 5 15 15 105.8885 114.9585 113.885 111.4757 134.6393 108.5549 116.7035 134.7417 105.91 126.9631 127.1269 108.171 124.3675 127.4615 110.3817 110.3815 104.9178 110.3831 110.3274 110.3272 123.7913 121.8369 114.3704 -DE/DX = 0.0006|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = -0.0003|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 5 5 4 4 8 8 4 4 4 1 1 2 2 1 1 9 9 1 1 7 7 4 4 10 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 4 4 5 5 4 4 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 7 7 7 2 6 7 9 1 6 12 13 14 7 10 7 10 6 11 6 11 3 15 3 15 5 11 5 179.9909 -0.0053 0.0135 -179.993 180.004 -0.001 61.1524 -61.1514 -179.9993 -0.0046 -180.0021 -179.9997 0.0028 -0.0165 -180.0047 179.9915 0.0034 -179.7782 -0.1902 0.2132 179.8013 0.013 180.0007 -179.9895 -DE/DX = 0.0|-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 = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003|-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 0 120.0624 AuxInfo=1/0/N:8,7,6,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.1/rA:15OOO1C3C3C3C3CC3HHHHHH/rB:;;s1s2;s1;s4;s5s6;s2;s3s5;s6;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;; 0.000000 2.264146 0.000000 3.565517 5.765044 0.000000 1.358777 1.321930 4.567842 0.000000 1.358943 3.403150 2.388651 2.179269 0.000000 2.247467 2.484714 4.397710 1.375451 2.230629 0.000000 2.247677 3.544190 3.081355 2.230896 1.375425 1.415371 0.000000 3.599267 1.444911 6.942345 2.378101 4.554263 2.982520 4.323638 0.000000 2.384194 4.631791 1.246890 3.518454 1.423264 3.638058 2.551780 5.889413 0.000000 3.289263 2.945225 5.318622 2.200079 3.280798 1.080657 2.239449 2.907057 4.663776 0.000000 3.288543 4.577579 3.057815 3.282090 2.197814 2.242031 1.080758 5.224551 2.968683 2.722248 0.000000 3.959174 2.092218 7.088201 2.697187 4.748610 2.984996 4.339485 1.094495 6.112300 2.709388 5.140494 0.000000 3.958850 2.092178 7.088151 2.697119 4.748292 2.984940 4.339216 1.094454 6.111962 2.709505 5.140241 1.802300 0.000000 4.325389 2.061689 7.807659 3.264848 5.428200 4.044403 5.345263 1.093338 6.691091 3.997362 6.282284 1.779531 1.779521 0.000000 2.535128 4.752570 2.018216 3.860130 2.138874 4.321894 3.460232 6.128913 1.103960 5.393458 4.022495 6.450384 6.449861 6.791871 0.000000 6.4310985 0.8688649 0.7692641 -9.97265 -9.96213 -9.92690 -9.92455 -1.09006 -1.02831 -0.94656 -0.76692 -0.73935 -0.68067 -0.59921 -0.56765 -0.52236 -0.51077 -0.46989 -0.45623 -0.43664 -0.42776 -0.40285 -0.38116 -0.35488 -0.35279 -0.34735 -0.32070 -0.31232 -0.27463 -0.20515 -0.19532 -0.09009 -0.00103 0.01750 0.05003 0.06686 0.08929 0.12038 0.12426 0.12992 0.15110 0.15125 0.15850 0.18449 0.19923 0.20026 0.23650 0.25555 0.25632 0.26848 0.28631 0.30123 0.30481 0.32635 0.32761 0.34574 0.36134 0.37595 0.40816 0.42230 0.43938 0.45525 0.46665 0.49559 0.55265 0.58203 0.61495 0.67521 0.70338 0.71010 0.73668 0.75248 0.76884 0.78396 0.78921 0.83291 0.86231 0.89552 0.90568 0.95327 1.02242 1.02358 1.04767 1.06556 1.14330 1.18421 1.26720 1.34388 1.64807 1.68401 1.76329 22.28338 22.40018 22.48652 22.52719 22.60863 22.72240 41.47452 41.52226 41.53654 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 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 -18.85222 -18.83592 -18.74599 -10.03805 -9.98151 -9.97265 -9.96213 -9.92690 -9.92455 -1.09006 -1.02831 -0.94656 -0.76692 -0.73935 -0.68067 -0.59921 -0.56765 -0.52236 -0.51077 -0.46989 -0.45623 -0.43664 -0.42776 -0.40285 -0.38116 -0.35488 -0.35279 -0.34735 -0.32070 -0.31232 -0.27463 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3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13226 0.85936 0.95531 0.86009 1.00902 1.22644 1.23800 0.13079 0.33677 0.43859 1.13217 0.85952 0.94023 0.86154 0.97500 1.20136 1.30983 0.09756 0.36581 0.45477 1.13253 0.85918 0.97812 0.85213 1.12174 1.29360 0.95560 0.26249 0.39506 0.35315 1.17429 0.81418 0.78553 0.17770 0.76698 0.89426 0.88947 -0.08317 0.11074 0.17716 1.17428 0.81405 0.77397 0.27388 0.83986 0.86460 0.90551 -0.12301 -0.00153 0.22584 1.17421 0.81431 0.74423 0.47755 0.92083 0.90869 0.85752 0.04858 0.12809 0.29484 1.17434 0.81413 0.75737 0.51782 0.91759 0.95121 0.76955 0.08350 0.11789 0.21847 1.17430 0.81432 0.75069 0.68195 0.76195 0.90821 0.98692 0.09920 0.17061 0.17797 1.17450 0.81403 0.78764 0.44691 0.88372 0.96537 0.69652 0.07927 0.17223 0.17714 0.51247 0.22408 0.51011 0.20235 0.51513 0.25080 0.51514 0.25077 0.51351 0.22746 0.51760 0.30381 6.5398 -1.8109 0.0019 6.7859 -53.8857 -49.8122 -52.4473 -5.0451 -0.0060 0.0002 -1.8373 2.2362 -0.3989 -5.0451 -0.0060 0.0002 114.1779 -4.5962 -0.0045 -11.1867 1.1108 0.0208 -3.8280 3.4182 0.0009 0.0014 -1523.0458 -232.3740 -57.2936 -0.6687 -0.0605 4.4906 -0.0023 0.0111 -0.0033 -270.8707 -249.0607 -55.5725 0.0034 -0.0046 1.5485 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:8,7,6,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.1/rA:15OOO1C3C3C3C3CC3HHHHHH/rB:;;s1s2;s1;s4;s5s6;s2;s3s5;s6;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;; 0.000000 2.303477 0.000000 3.650431 5.885391 0.000000 1.383844 1.364501 4.652407 0.000000 1.439042 3.515134 2.399554 2.253048 0.000000 2.301181 2.551205 4.476496 1.400481 2.291955 0.000000 2.301915 3.618780 3.139322 2.262182 1.396172 1.433645 0.000000 3.644495 1.477994 7.043383 2.397559 4.644727 2.991972 4.353582 0.000000 2.460186 4.747241 1.267624 3.605864 1.450916 3.732411 2.627987 5.998388 0.000000 3.347592 3.014533 5.399860 2.230090 3.344531 1.086906 2.262245 2.907071 4.763528 0.000000 3.348358 4.661452 3.101093 3.321768 2.201968 2.266535 1.088169 5.258493 3.034646 2.751539 0.000000 3.992352 2.131572 7.163446 2.704435 4.814231 2.971451 4.344180 1.105160 6.199908 2.686454 5.147736 0.000000 3.992382 2.131568 7.162598 2.704424 4.814329 2.971445 4.344169 1.105159 6.200066 2.686432 5.147723 1.814815 0.000000 4.358850 2.055444 7.909530 3.276969 5.517979 4.055972 5.376498 1.097740 6.795905 4.002311 6.318640 1.808118 1.808114 0.000000 2.572108 4.828449 2.084196 3.917252 2.164719 4.394267 3.522474 6.213526 1.115737 5.472297 4.085741 6.517462 6.516683 6.870624 0.000000 6.1198750 0.8390455 0.7414745 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= 100 100 100 100 100 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2099 LenP2D= 7764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 2.92D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 100 100 100 100 100 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -457.121662783045 -456.600111288197 0.521551494848 -457.012996907306 -0.412885619109 -457.277741691295 -0.264744783989 -457.280613028642 -0.002871337347 -457.284866407492 -0.004253378851 -457.285414270398 -0.000547862906 -457.285445116320 -0.000030845922 -457.285447635208 -0.000002518888 -457.285470390412 -0.000022755204 -457.285470146974 0.000000243438 -457.285470500870 -0.000000353896 -457.285470506155 -0.000000005285 -457.285470511646 -0.000000005491 -457.285470511933 -0.000000000287 -457.285470511968 -0.000000000035 -457.285470511984 -0.000000000015 -457.285470511985 -0.000000000001 -457.285470512 18 4.559746491028e+02 -1.918351779858e+03 5.811102416776e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14779442. IVT= 51628 IEndB= 51628 NGot= 2818572288 MDV= 2804721030 LenX= 2804721030 LenY= 2804710185 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.57294869e+00 -7.12472898e-01 7.39961283e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 0.020313157 0.040204981 -0.000012875 0.020152379 0.031070661 -0.000011428 -0.023005493 -0.022421180 0.000002777 0.003026368 -0.008250750 0.000027661 -0.039145953 -0.018107417 0.000032868 0.009502040 -0.024616085 0.000003472 -0.000544934 -0.016989621 -0.000026776 0.006214350 -0.004138933 -0.000024422 -0.002019218 0.025257995 -0.000031587 0.002963385 -0.003360889 -0.000002437 -0.004055750 -0.002163720 0.000000861 0.000556624 -0.006191290 -0.005274879 0.000556841 -0.006205229 0.005298303 -0.000275624 0.005616390 -0.000000007 0.005761827 0.010295086 0.000018469 0.040204981 0.013661299 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -457.295372100001 -457.295473704789 -0.000101604787 -457.295460895476 0.000012809313 -457.295477209194 -0.000016313718 -457.295477372535 -0.000000163341 -457.295477673635 -0.000000301100 -457.295477683711 -0.000000010076 -457.295477684032 -0.000000000320 -457.295477684082 -0.000000000050 -457.295477684098 -0.000000000016 -457.295477684 10 4.552932058479e+02 -1.901067968578e+03 5.729779939967e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14778219. IVT= 51628 IEndB= 51628 NGot= 2818572288 MDV= 2804721030 LenX= 2804721030 LenY= 2804710185 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= 5253 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 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 -18.849926 -18.838086 -18.752502 -10.041574 -9.982816 -9.982322 -9.970201 -9.936616 -9.933409 -1.058503 -1.003665 -0.940188 -0.760020 -0.721615 -0.671943 -0.596746 -0.555407 -0.519596 -0.499969 -0.455273 -0.452455 -0.431779 -0.414091 -0.401362 -0.384137 -0.358230 -0.349086 -0.342901 -0.325722 -0.305602 -0.273416 -0.207940 -0.201552 -0.098422 -0.013450 0.003381 0.037370 0.061371 0.071212 0.102765 0.113078 0.123508 0.139193 0.144193 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1.253426 1.964451 1.828931 1.336057 2.288725 1.317715 1.913216 1.299441 1.458288 2.388925 1.966017 2.473099 1.471015 2.365360 2.162932 2.619199 2.185357 2.771756 2.545329 2.658396 2.599869 2.754255 2.588139 2.585427 2.713595 2.692398 2.827281 2.720181 2.799248 2.805994 2.887611 2.815489 2.499799 2.639864 2.835572 2.731475 2.579383 2.986200 2.804808 5.066585 5.211157 5.505988 57.405973 57.406071 57.391747 57.402227 57.388200 57.385976 105.847177 105.841872 105.844209 4.552932058479D+02 PT335.700S 2017-04-14T13:11:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C C C H H H H H H -0.186628 -0.197793 -0.203597 0.292852 0.252553 -0.368843 -0.321870 -0.526122 -0.197331 0.263451 0.287539 0.234074 0.234089 0.259030 0.178595 0.00000 -9.98232 -9.97020 -9.93662 -9.93341 -1.05850 -1.00366 -0.94019 -0.76002 -0.72161 -0.67194 -0.59675 -0.55541 -0.51960 -0.49997 -0.45527 -0.45246 -0.43178 -0.41409 -0.40136 -0.38414 -0.35823 -0.34909 -0.34290 -0.32572 -0.30560 -0.27342 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14 H 1S 2S 15 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13240 0.85925 0.95977 0.89033 0.98718 1.19692 1.23405 0.17164 0.35020 0.45094 1.13233 0.85935 0.95030 0.88708 0.95905 1.16541 1.30839 0.12924 0.36216 0.46323 1.13257 0.85914 0.98053 0.86174 1.12328 1.27300 0.95615 0.27736 0.39161 0.35851 1.17442 0.81418 0.78620 0.22318 0.75071 0.87842 0.86668 -0.08216 0.10324 0.18481 1.17446 0.81404 0.77593 0.33523 0.80845 0.83411 0.89444 -0.11218 -0.01317 0.23900 1.17426 0.81435 0.74540 0.48443 0.90906 0.89684 0.85269 0.04841 0.11697 0.30054 1.17439 0.81415 0.75873 0.52757 0.90985 0.94245 0.76086 0.07896 0.11138 0.22243 1.17436 0.81431 0.75070 0.69453 0.75921 0.89373 0.97799 0.10732 0.16556 0.18161 1.17456 0.81406 0.78769 0.47137 0.86679 0.95736 0.68834 0.07379 0.16214 0.18058 0.50923 0.23096 0.50700 0.21014 0.51069 0.25507 0.51068 0.25506 0.51153 0.23081 0.50985 0.30615 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C C C H H H H H H -0.232691 -0.216541 -0.213885 0.300318 0.249683 -0.342941 -0.300762 -0.519322 -0.176685 0.259805 0.282865 0.234248 0.234250 0.257658 0.184000 0.00000 2.48762684e+00 -7.70985163e-01 -1.05130193e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3229 -1.9596 -0.0027 6.6196 -53.9535 -49.7032 -52.9842 -5.7819 0.0173 0.0028 -1.7399 2.5105 -0.7706 -5.7819 0.0173 0.0028 116.3183 -5.9076 0.0167 -11.6816 1.0220 -0.0494 -3.6807 2.9622 0.0131 -0.0049 -1585.4501 -240.5796 -58.4142 -7.2106 0.2945 1.3032 0.0268 0.0497 0.0116 -278.7928 -258.7561 -57.5165 0.0172 0.0063 1.0021 0 -457.2954777 9.138E-9 4.958E-4 -1.2935602,1.8664653,-0.5729051,-4.2986642,0.0128401,0.0020703 C01 [X(C6H6O3)] 2.4876268 -0.7709852 -0.0010513 @ -0.000772305 -0.001122287 -0.000049361 -0.000019266 -0.001110462 0.000006777 -0.000227330 -0.000234989 -0.000278952 0.000878674 0.001435802 -0.000013274 0.000645007 0.001361602 -0.000161442 0.000188109 -0.000520655 0.000020857 -0.000288401 -0.000456542 -0.000038269 -0.000657379 0.000769359 0.000004595 -0.000311483 -0.000100581 0.000765859 0.000036819 -0.000048723 0.000006649 0.000059825 -0.000084499 -0.000000896 0.000037401 -0.000140891 -0.000083488 0.000038834 -0.000142143 0.000083806 0.000196449 0.000051293 -0.000000301 0.000195047 0.000343718 -0.000262559 120.0624 AuxInfo=1/0/N:8,7,6,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.1/rA:15OOO1C3C3C3C3CC3HHHHHH/rB:;;s1s2;s1;s4;s5s6;s2;s3s5;s6;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000006208 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.0624 0 1 AuxInfo=1/0/N:8,7,6,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.1/rA:15OOO1C3C3C3C3CC3HHHHHH/rB:;;s1s2;s1;s4;s5s6;s2;s3s5;s6;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21260.inp" -scrdir="/scratch/" chk=000006208-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000006208 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (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| 0.001435 0.000496 0.005898 0.002479 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.006548e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 415.5013233039 102 240 102 33 33 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:8,7,6,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.1/rA:15OOO1C3C3C3C3CC3HHHHHH/rB:;;s1s2;s1;s4;s5s6;s2;s3s5;s6;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;; 0.000000 2.303477 0.000000 3.650430 5.885391 0.000000 1.383844 1.364501 4.652407 0.000000 1.439041 3.515134 2.399555 2.253047 0.000000 2.301181 2.551204 4.476496 1.400481 2.291954 0.000000 2.301914 3.618780 3.139322 2.262182 1.396171 1.433645 0.000000 3.644495 1.477995 7.043384 2.397559 4.644727 2.991973 4.353583 0.000000 2.460185 4.747240 1.267624 3.605863 1.450916 3.732410 2.627987 5.998388 0.000000 3.347592 3.014533 5.399859 2.230089 3.344531 1.086906 2.262245 2.907071 4.763527 0.000000 3.348358 4.661451 3.101094 3.321768 2.201967 2.266535 1.088169 5.258494 3.034646 2.751539 0.000000 3.992352 2.131572 7.163446 2.704436 4.814231 2.971451 4.344180 1.105159 6.199908 2.686454 5.147735 0.000000 3.992383 2.131568 7.162599 2.704424 4.814329 2.971446 4.344170 1.105159 6.200066 2.686432 5.147723 1.814814 0.000000 4.358851 2.055444 7.909530 3.276969 5.517979 4.055972 5.376497 1.097739 6.795904 4.002310 6.318639 1.808118 1.808113 0.000000 2.572108 4.828449 2.084196 3.917253 2.164720 4.394267 3.522475 6.213526 1.115738 5.472297 4.085742 6.517462 6.516683 6.870624 0.000000 C6H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:8,7,6,9,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.1/rA:15OOO1C3C3C3C3CC3HHHHHH/rB:;;s1s2;s1;s4;s5s6;s2;s3s5;s6;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;; 6.1198771 0.8390456 0.7414746 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= 2211 NPrTT= 11532 LenC2= 2099 LenP2D= 7764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 2.92D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 100 100 100 100 100 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -457.134572005665 -456.555393772916 0.579178232749 -456.991445326741 -0.436051553825 -457.286201385653 -0.294756058912 -457.289577712907 -0.003376327254 -457.294663921874 -0.005086208967 -457.295422638066 -0.000758716192 -457.295464236843 -0.000041598777 -457.295468003689 -0.000003766846 -457.295468422444 -0.000000418755 -457.295478504650 -0.000010082206 -457.295478539929 -0.000000035279 -457.295478554061 -0.000000014132 -457.295478572430 -0.000000018369 -457.295478575216 -0.000000002786 -457.295478575881 -0.000000000666 -457.295478575904 -0.000000000023 -457.295478575904 0.000000000000 -457.295478576 18 4.552932104212e+02 -1.901068037410e+03 5.729780251087e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14777979. IVT= 51388 IEndB= 51388 NGot= 2818572288 MDV= 2804721270 LenX= 2804721270 LenY= 2804710425 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= 5253 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 2818572032 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14768814. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.74D-15 2.08D-09 XBig12= 4.89D+02 2.05D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.74D-15 2.08D-09 XBig12= 2.13D+02 3.04D+00. 45 vectors produced by pass 2 Test12= 4.74D-15 2.08D-09 XBig12= 7.91D-01 1.33D-01. 45 vectors produced by pass 3 Test12= 4.74D-15 2.08D-09 XBig12= 3.79D-04 3.01D-03. 35 vectors produced by pass 4 Test12= 4.74D-15 2.08D-09 XBig12= 9.13D-08 4.78D-05. 6 vectors produced by pass 5 Test12= 4.74D-15 2.08D-09 XBig12= 8.78D-12 4.86D-07. 2 vectors produced by pass 6 Test12= 4.74D-15 2.08D-09 XBig12= 3.93D-16 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 223 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.475 -4.237 67.834 0.015 0.009 35.586 292.435 -6.779 139.889 0.096 0.042 51.175 (Enter /mnt/data/applications/G09/g09/l716.exe) PT197.800S 2017-04-14T13:12:21.000+02:00 -18.84993 -18.83809 -18.75250 -10.04157 -9.98282 -9.98232 -9.97020 -9.93662 -9.93341 -1.05850 -1.00366 -0.94019 -0.76002 -0.72161 -0.67194 -0.59675 -0.55541 -0.51960 -0.49997 -0.45527 -0.45246 -0.43178 -0.41409 -0.40136 -0.38414 -0.35823 -0.34909 -0.34290 -0.32572 -0.30560 -0.27342 -0.20794 -0.20155 -0.09842 -0.01345 0.00338 0.03737 0.06137 0.07121 0.10277 0.11308 0.12351 0.13919 0.14419 0.14575 0.17631 0.18365 0.20468 0.21936 0.25072 0.25417 0.25828 0.27729 0.28381 0.30374 0.32381 0.32887 0.33361 0.35559 0.37333 0.39230 0.40852 0.43396 0.43772 0.45423 0.48508 0.53009 0.56708 0.59370 0.66009 0.70219 0.70372 0.73014 0.74804 0.75930 0.77369 0.78837 0.82440 0.85936 0.88925 0.89731 0.94473 1.00807 1.01695 1.05219 1.06809 1.13046 1.17222 1.25088 1.33241 1.63349 1.67056 1.74843 22.27149 22.39344 22.48188 22.51687 22.58363 22.69586 41.46786 41.51294 41.52756 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C C C H H H H H H -0.232689 -0.216542 -0.213882 0.300320 0.249674 -0.342933 -0.300757 -0.519324 -0.176688 0.259800 0.282863 0.234249 0.234251 0.257660 0.184000 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O C C C C C C -0.232689 -0.216542 -0.213882 0.300320 0.249674 -0.083134 -0.017894 0.206835 0.007312 0.00000 -2.49306655e+00 7.53271574e-01 -1.05097113e-03 1.33474559e+02 -4.23735702e+00 6.78343004e+01 1.45657043e-02 9.16310341e-03 3.55860057e+01 -14.5740 -12.1877 -5.8988 0.0006 0.0011 0.0011 74.1786 136.8412 143.6784 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 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 74.1216 136.8109 143.6744 170.6134 239.0032 251.2674 311.7411 368.8423 557.6101 602.2839 626.5008 643.8042 740.3231 770.1508 883.9136 897.8462 923.4180 967.5564 1002.0597 1021.0112 1115.8494 1150.4323 1162.1069 1225.8464 1258.0758 1361.5754 1381.3420 1423.1257 1463.6587 1465.6907 1530.0705 1571.7081 1592.3136 2920.4168 2984.7223 3082.1559 3154.0027 3229.1189 3247.1466 4.0191 3.5144 5.3972 1.2287 3.5605 2.5124 5.6174 7.2327 6.1385 4.4051 6.8884 5.2707 5.0116 1.2660 1.3595 5.7933 8.9306 1.7077 4.7860 1.3919 1.2492 1.4045 2.5622 1.7906 9.3120 2.7825 1.7284 1.2666 1.0494 1.0524 5.4498 5.9733 6.7432 1.0850 1.0318 1.1055 1.1014 1.0937 1.1041 0.0130 0.0388 0.0656 0.0211 0.1198 0.0935 0.3216 0.5797 1.1245 0.9415 1.5930 1.2871 1.6183 0.4424 0.6258 2.7516 4.4867 0.9419 2.8314 0.8549 0.9164 1.0952 2.0387 1.5853 8.6837 3.0393 1.9431 1.5113 1.3245 1.3321 7.5172 8.6937 10.0734 5.4520 5.4159 6.1874 6.4552 6.7192 6.8590 1.0441 7.3848 4.3434 1.2317 4.8397 20.5203 0.2426 7.2443 12.2741 2.9594 24.1212 1.6268 46.7099 76.8964 4.8219 29.1563 9.3877 4.3165 55.6641 92.2202 0.0279 17.1118 3.4247 14.9727 14.4992 13.4357 52.9024 93.4588 17.9110 43.3192 756.0349 53.2777 157.7555 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