Gaussian 09 GINC-KIMIK2073 CBGUSER 000297582 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 343.1241287999998 0 1 AuxInfo=1/0/N:20,12,16,17,23,21,22,14,15,19,18,11,13,3,4,9,7,8,1,2,6,5,10/E:(3,4)(6,7)(8,9)(10,11)(14,15)(17,18)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26FFFFFFFFFOC3C3C3C3C3C3C3C3C3CC3C3C3HHH/rB:;;;;;;;;;s10;;s10;s1s11;s2s11;s3s12s14;s4s12s15;s5s13;s6s13;s12;s7s19;s8s18;s9s21s22;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17947.inp" -scrdir="/scratch/" chk=000297582.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000297582 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 19 19 19 19 19 19 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R26 R27 1 2 3 4 5 6 7 8 9 10 10 11 11 12 12 12 13 13 14 15 18 19 20 20 20 21 22 14 15 16 17 18 19 21 22 23 11 13 14 15 16 17 20 18 19 16 17 22 21 24 25 26 23 23 1.3257 1.3275 1.3296 1.3297 1.3277 1.3255 1.3264 1.3266 1.3272 1.3935 1.3867 1.4047 1.4038 1.4086 1.4088 1.4868 1.4054 1.4104 1.4023 1.4024 1.4038 1.4002 1.1034 1.101 1.1011 1.4053 1.4027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 11 10 10 14 16 16 17 10 10 18 1 1 11 2 2 11 3 3 12 4 4 12 5 5 13 6 6 13 12 12 12 24 24 25 7 7 19 8 8 18 9 9 21 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 13 14 15 15 17 20 20 18 19 19 11 16 16 11 17 17 12 14 14 12 15 15 13 22 22 13 21 21 24 25 26 25 26 26 19 23 23 18 23 23 21 22 22 117.3949 116.2711 124.4104 118.9972 116.4461 121.7807 121.7652 126.2146 114.2561 119.32 118.7987 121.1473 120.0504 119.6071 120.4569 119.936 119.5482 118.2395 122.2111 119.4867 118.1645 122.3471 120.0966 119.7175 120.1859 118.4025 121.0849 120.5105 110.8165 112.911 112.9042 106.9229 106.9139 105.9633 120.1048 120.0287 119.864 119.8246 119.9739 120.2 120.0069 120.0832 119.9099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 10 10 15 15 10 10 14 14 17 17 20 20 16 16 20 20 16 16 16 17 17 17 10 10 19 19 10 10 18 18 1 1 11 11 2 2 11 11 5 5 13 13 6 6 13 13 7 7 19 19 8 8 18 18 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 11 11 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 23 14 15 18 19 1 16 1 16 2 17 2 17 3 14 3 14 4 15 4 15 24 25 26 24 25 26 5 22 5 22 6 21 6 21 3 12 3 12 4 12 4 12 8 23 8 23 7 23 7 23 9 22 9 22 9 21 9 21 131.1378 -55.4584 -40.467 144.8648 -6.2461 173.0702 179.9743 -0.7094 6.6618 -173.3686 179.8984 -0.132 179.3453 -1.0705 0.3545 179.9387 -179.3062 0.2009 -0.3152 179.1919 89.5531 -150.5282 -30.3494 -89.3841 30.5346 150.7134 5.2459 -174.6896 179.6699 -0.2657 -5.0483 174.4203 179.8845 -0.647 0.2396 -179.3499 -179.0603 1.3502 -0.1296 -179.6429 179.9011 0.3878 0.379 -179.173 -179.6852 0.7628 -0.064 -179.4853 -179.5181 1.0606 0.0456 -179.9811 179.4673 -0.5594 0.0727 -179.9005 179.6241 -0.3492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 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 26 26 26 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= 10440 NPrTT= 56437 LenC2= 8569 LenP2D= 27852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.35D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00343 0.00948 0.01540 0.01768 0.01978 0.01995 0.02002 0.02013 0.02021 0.02025 0.02033 0.02037 0.02038 0.02041 0.02043 0.02047 0.02048 0.02061 0.02072 0.02333 0.02366 0.07327 0.07413 0.15706 0.15998 0.16189 0.18603 0.21266 0.24737 0.24968 0.24986 0.24988 0.24996 0.24999 0.24999 0.24999 0.24999 0.25000 0.25000 0.25005 0.25022 0.25038 0.25186 0.26049 0.32119 0.33342 0.33567 0.33628 0.34708 0.39989 0.41222 0.41290 0.41330 0.41620 0.43651 0.44453 0.44578 0.44893 0.45002 0.45319 0.46049 0.47154 0.49268 0.51234 0.57783 0.59611 0.59838 0.59932 0.60233 0.60353 0.60505 0.60606 RFO step: Lambda=-7.01130920D-08. 1 2 3 0.00202110 0.00000181 0.00000000 0.00000110 0.00000013 0.00000013 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 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.62282 2.63916 2.63983 2.64042 2.63257 2.61792 2.61897 2.61966 2.61845 2.66028 2.65056 2.66657 2.66718 2.66689 2.66573 2.85674 2.67054 2.67077 2.66005 2.65693 2.65842 2.66072 2.08972 2.08132 2.08133 2.66210 2.66093 2.10401 2.05248 2.16211 2.06401 2.02181 2.12987 2.13148 2.16553 2.04582 2.06729 2.09059 2.09840 2.09415 2.08395 2.09681 2.10242 2.07628 2.06151 2.14536 2.08043 2.06432 2.13842 2.08792 2.08159 2.11366 2.09071 2.08533 2.10711 1.93410 1.93405 1.93341 1.87808 1.87788 1.90450 2.09370 2.09219 2.09724 2.09533 2.09589 2.09192 2.09710 2.09719 2.08890 2.45486 -0.79153 -0.77567 2.47002 -0.09813 3.05325 -3.14096 0.01042 0.08269 -3.05780 3.11884 -0.02165 -3.13840 -0.00642 0.00987 -3.14134 -3.14074 -0.00518 -0.00583 3.12973 1.56110 -2.63840 -0.52192 -1.57340 0.51029 2.62676 0.07615 -3.06027 3.11245 -0.02397 -0.09589 3.05497 -3.13944 0.01142 0.00402 -3.12803 3.13578 0.00373 0.01467 -3.12095 -3.12804 0.01953 0.01604 -3.11672 -3.13070 0.01972 0.00311 -3.12708 3.13546 0.00527 0.00310 -3.14002 3.13330 -0.00982 0.00478 -3.13528 3.13754 -0.00252 0.00002 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00002 0.00004 0.00003 0.00007 0.00006 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00010 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00004 -0.00008 -0.00003 -0.00010 0.00000 0.00012 0.00016 0.00018 0.00021 0.00022 0.00000 -0.00007 0.00004 -0.00009 0.00011 -0.00004 -0.00003 -0.00002 0.00012 0.00006 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00006 -0.00026 -0.00004 -0.00012 0.00016 0.00017 -0.00013 -0.00004 -0.00026 0.00006 0.00020 -0.00002 0.00007 -0.00005 0.00010 0.00000 -0.00010 -0.00002 0.00013 -0.00011 0.00007 0.00001 -0.00007 0.00007 0.00007 -0.00014 0.00005 0.00007 -0.00012 -0.00001 -0.00004 -0.00003 0.00003 0.00000 0.00005 0.00008 -0.00008 -0.00001 0.00000 0.00000 0.00000 -0.00007 0.00001 0.00006 -0.00001 0.00009 -0.00110 -0.00103 0.00002 0.00007 -0.00006 -0.00001 -0.00015 -0.00007 -0.00006 0.00002 0.00002 0.00005 0.00002 0.00004 0.00005 -0.00004 0.00005 -0.00003 -0.00034 -0.00033 -0.00031 -0.00035 -0.00034 -0.00032 0.00004 0.00006 -0.00003 -0.00001 -0.00012 -0.00006 -0.00003 0.00003 0.00005 0.00003 0.00000 -0.00002 0.00000 0.00008 -0.00008 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00004 -0.00003 -0.00002 0.00004 -0.00001 0.00003 -0.00002 -0.00003 0.00002 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00001 -0.00006 -0.00005 -0.00002 -0.00002 -0.00003 0.00008 0.00007 0.00000 0.00003 0.00002 0.00003 -0.00002 0.00002 -0.00001 -0.00004 -0.00004 -0.00004 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00034 0.00000 0.00008 -0.00008 -0.00009 -0.00001 0.00009 -0.00009 0.00011 -0.00002 -0.00003 -0.00002 0.00006 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00004 0.00006 -0.00006 0.00004 0.00002 -0.00004 0.00002 0.00002 -0.00005 0.00002 0.00000 0.00004 0.00000 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00040 -0.00041 -0.00135 -0.00124 0.00006 0.00008 0.00006 0.00007 0.00002 -0.00006 0.00002 -0.00006 -0.00006 -0.00015 0.00001 -0.00007 -0.00013 0.00016 -0.00021 0.00009 -0.00079 -0.00076 -0.00077 -0.00071 -0.00068 -0.00069 0.00021 0.00013 0.00010 0.00002 -0.00010 -0.00018 0.00001 -0.00007 -0.00004 0.00005 -0.00005 0.00004 0.00015 -0.00014 0.00023 -0.00006 -0.00009 0.00000 -0.00001 0.00008 -0.00003 -0.00006 0.00005 0.00002 -0.00010 0.00006 -0.00008 0.00008 0.00012 -0.00004 0.00002 -0.00013 0.00005 -0.00005 -0.00009 -0.00002 -0.00016 -0.00004 0.00009 0.00015 0.00015 0.00028 0.00029 0.00001 -0.00004 0.00006 -0.00007 0.00009 -0.00002 -0.00003 -0.00006 0.00007 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00005 -0.00060 -0.00004 -0.00004 0.00008 0.00008 -0.00013 0.00005 -0.00035 0.00016 0.00017 -0.00006 0.00005 0.00000 0.00011 -0.00003 -0.00008 -0.00004 0.00012 -0.00008 0.00005 -0.00004 -0.00001 0.00001 0.00011 -0.00012 0.00001 0.00009 -0.00010 -0.00006 -0.00001 -0.00003 0.00007 0.00001 0.00004 0.00006 -0.00005 -0.00002 -0.00001 0.00001 0.00000 -0.00008 0.00001 0.00007 -0.00042 -0.00032 -0.00244 -0.00227 0.00008 0.00015 0.00000 0.00006 -0.00013 -0.00013 -0.00004 -0.00004 -0.00003 -0.00010 0.00003 -0.00004 -0.00008 0.00012 -0.00015 0.00006 -0.00113 -0.00109 -0.00108 -0.00106 -0.00102 -0.00101 0.00025 0.00019 0.00007 0.00001 -0.00022 -0.00024 -0.00002 -0.00004 0.00001 0.00008 -0.00005 0.00001 0.00015 -0.00006 0.00015 -0.00006 -0.00008 0.00000 -0.00002 0.00006 0.00000 -0.00001 0.00002 0.00001 -0.00006 0.00005 -0.00005 0.00006 0.00009 -0.00002 0.00002 -0.00009 2.62287 2.63910 2.63974 2.64040 2.63241 2.61788 2.61906 2.61981 2.61860 2.66056 2.65086 2.66657 2.66714 2.66695 2.66567 2.85683 2.67053 2.67073 2.65999 2.65700 2.65845 2.66070 2.08971 2.08131 2.08133 2.66210 2.66088 2.10341 2.05244 2.16207 2.06409 2.02190 2.12974 2.13153 2.16518 2.04598 2.06746 2.09054 2.09845 2.09416 2.08406 2.09678 2.10234 2.07624 2.06163 2.14528 2.08048 2.06428 2.13841 2.08793 2.08170 2.11354 2.09072 2.08542 2.10700 1.93404 1.93404 1.93338 1.87815 1.87789 1.90453 2.09377 2.09214 2.09722 2.09532 2.09591 2.09192 2.09701 2.09720 2.08897 2.45445 -0.79185 -0.77811 2.46776 -0.09805 3.05340 -3.14096 0.01048 0.08256 -3.05793 3.11880 -0.02169 -3.13843 -0.00653 0.00990 -3.14138 -3.14083 -0.00506 -0.00598 3.12979 1.55997 -2.63949 -0.52300 -1.57446 0.50927 2.62575 0.07640 -3.06008 3.11252 -0.02396 -0.09612 3.05473 -3.13946 0.01138 0.00403 -3.12795 3.13573 0.00374 0.01482 -3.12100 -3.12789 0.01948 0.01596 -3.11673 -3.13072 0.01978 0.00311 -3.12709 3.13548 0.00528 0.00304 -3.13997 3.13326 -0.00976 0.00487 -3.13530 3.13756 -0.00261 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000015 0.006348 0.002021 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.357202e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 6 7 8 9 10 10 11 11 12 12 12 13 13 14 15 18 19 20 20 20 21 22 14 15 16 17 18 19 21 22 23 11 13 14 15 16 17 20 18 19 16 17 22 21 24 25 26 23 23 1.3879 1.3966 1.3969 1.3973 1.3931 1.3853 1.3859 1.3863 1.3856 1.4078 1.4026 1.4111 1.4114 1.4113 1.4106 1.5117 1.4132 1.4133 1.4076 1.406 1.4068 1.408 1.1058 1.1014 1.1014 1.4087 1.4081 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 11 10 10 14 16 16 17 10 10 18 1 1 11 2 2 11 3 3 12 4 4 12 5 5 13 6 6 13 12 12 12 24 24 25 7 7 19 8 8 18 9 9 21 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 13 14 15 15 17 20 20 18 19 19 11 16 16 11 17 17 12 14 14 12 15 15 13 22 22 13 21 21 24 25 26 25 26 26 19 23 23 18 23 23 21 22 22 120.5509 117.5986 123.8796 118.2589 115.8415 122.0326 122.1248 124.0758 117.2169 118.4471 119.7822 120.2293 119.9861 119.4018 120.1386 120.4596 118.9618 118.1158 122.9201 119.1999 118.2767 122.5225 119.629 119.2663 121.104 119.7888 119.4809 120.7282 110.8157 110.8131 110.7765 107.6062 107.5947 109.1196 119.9603 119.8734 120.163 120.0538 120.0858 119.8584 120.1547 120.1599 119.6853 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 13 13 11 11 10 10 15 15 10 10 14 14 17 17 20 20 16 16 20 20 16 16 16 17 17 17 10 10 19 19 10 10 18 18 1 1 11 11 2 2 11 11 5 5 13 13 6 6 13 13 7 7 19 19 8 8 18 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 11 11 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 14 15 18 19 1 16 1 16 2 17 2 17 3 14 3 14 4 15 4 15 24 25 26 24 25 26 5 22 5 22 6 21 6 21 3 12 3 12 4 12 4 12 8 23 8 23 7 23 7 23 9 22 9 22 9 21 9 140.6534 -45.3514 -44.4426 141.5219 -5.6223 174.9386 -179.9637 0.5972 4.738 -175.1989 178.6963 -1.2406 -179.8169 -0.368 0.5654 -179.9857 -179.9514 -0.297 -0.3341 179.3203 89.4443 -151.169 -29.9041 -90.1493 29.2373 150.5022 4.3632 -175.3407 178.3305 -1.3734 -5.4944 175.0367 -179.8767 0.6543 0.2304 -179.223 179.6669 0.2136 0.8403 -178.8172 -179.2234 1.1192 0.9193 -178.575 -179.3758 1.13 0.1783 -179.1684 179.6489 0.3021 0.1777 -179.91 179.525 -0.5626 0.2738 -179.6385 179.768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.1241287999998 AuxInfo=1/0/N:20,12,16,17,23,21,22,14,15,19,18,11,13,3,4,9,7,8,1,2,6,5,10/E:(3,4)(6,7)(8,9)(10,11)(14,15)(17,18)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26FFFFFFFFFOC3C3C3C3C3C3C3C3C3CC3C3C3HHH/rB:;;;;;;;;;s10;;s10;s1s11;s2s11;s3s12s14;s4s12s15;s5s13;s6s13;s12;s7s19;s8s18;s9s21s22;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.710654 0.000000 2.717400 5.444209 0.000000 5.439493 2.703062 4.727396 0.000000 3.839233 3.503304 5.194438 4.921421 0.000000 5.025641 4.019335 7.227729 6.558946 4.718134 0.000000 7.147777 5.497426 9.397360 8.192142 5.463497 2.749851 0.000000 6.352913 5.089243 7.911521 6.901274 2.721747 5.453755 4.729240 0.000000 7.653747 5.914767 9.661088 8.319712 4.727427 4.739209 2.732773 2.730733 0.000000 2.664753 2.850257 4.717952 4.815687 2.892413 2.614604 4.709460 4.848964 5.520792 0.000000 2.350460 2.360997 3.630119 3.627916 2.808060 3.854609 5.887022 5.230851 6.389396 1.393462 0.000000 3.670265 3.667903 2.366232 2.365751 4.547983 6.586936 8.591062 7.107853 8.786138 4.243329 2.856804 0.000000 3.767798 2.924873 5.803876 5.276380 2.368337 2.350467 3.649443 3.642865 4.143290 1.386681 2.375456 5.116558 0.000000 1.325690 3.631588 2.344957 4.113943 3.415903 4.928652 7.055302 6.068331 7.479862 2.376457 1.404667 2.460977 3.490327 0.000000 3.623379 1.327540 4.116721 2.344154 3.217645 4.419671 6.240233 5.414403 6.611496 2.474499 1.403767 2.462815 3.036376 2.419794 0.000000 2.376378 4.114984 1.329596 3.617831 4.236952 6.178587 8.299840 6.943108 8.588499 3.669396 2.431555 1.408562 4.711948 1.402338 2.787479 0.000000 4.110230 2.369900 3.618246 1.329682 4.067797 5.787677 7.624755 6.373057 7.844178 3.732610 2.429416 1.408774 4.385811 2.784571 1.402386 2.395031 0.000000 4.250412 3.325725 6.028340 5.388149 1.327660 3.628517 4.135916 2.362819 3.643263 2.490114 2.975035 5.292853 1.405364 3.923837 3.425376 4.977691 4.589974 0.000000 4.862756 3.630770 7.042135 6.238136 3.644746 1.325505 2.362786 4.128503 3.638455 2.349266 3.547395 6.319100 1.410402 4.697958 4.075908 5.950316 5.476277 2.430129 0.000000 4.906206 4.899506 2.849342 2.847989 5.820186 8.041194 10.032229 8.315228 10.132205 5.728915 4.343569 1.486805 6.583581 3.826598 3.827664 2.529941 2.529934 6.670910 7.786104 0.000000 6.064793 4.510014 8.241433 7.152495 4.137145 2.373586 1.326369 3.640816 2.366810 3.651075 4.759606 7.442370 2.440270 5.918426 5.146071 7.142497 6.520234 2.809549 1.400172 8.882879 0.000000 5.591897 4.255838 7.396158 6.413607 2.362456 4.127201 3.640562 1.326590 2.365461 3.743710 4.347692 6.589107 2.435090 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3.090340 7.534756 8.330339 1.105834 9.489104 8.791283 9.696130 0.000000 5.811949 5.017691 3.892906 2.548348 6.101856 8.587503 10.364616 8.400775 10.292326 6.292537 4.894534 2.163694 7.009444 4.606257 4.103295 3.417643 2.716637 6.977321 8.190147 1.101389 9.172217 8.097857 9.131814 1.781214 0.000000 5.005818 5.817828 2.544290 3.896147 6.258613 8.794806 10.794834 8.841384 10.821327 6.267838 4.891375 2.163238 7.203065 4.103724 4.599515 2.717226 3.415430 7.242739 8.463565 1.101395 9.564156 8.495857 9.580387 1.781088 1.794654 0.000000 0.4726939 0.1360503 0.1300370 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= 222 222 222 222 223 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 10440 NPrTT= 56437 LenC2= 8511 LenP2D= 27568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.35D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 222 222 223 223 223 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1469.22744166714 -1469.24767870106 -0.020237033915 -1469.34415734678 -0.096478645721 -1469.35119602786 -0.007038681080 -1469.35664475579 -0.005448727927 -1469.35702624845 -0.000381492661 -1469.35708761885 -0.000061370401 -1469.35709159480 -0.000003975954 -1469.35708925425 0.000002340556 -1469.35708907174 0.000000182506 -1469.35708952006 -0.000000448319 -1469.35708956999 -0.000000049927 -1469.35708958830 -0.000000018313 -1469.35708958873 -0.000000000427 -1469.35708958874 -0.000000000013 -1469.35708958877 -0.000000000035 -1469.35708959 16 1.464828832758e+03 -7.569564285419e+03 2.585625390665e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906991. IVT= 188522 IEndB= 188522 NGot= 402653184 MDV= 11402102 LenX= 11402102 LenY= 11345965 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04585647e+00 5.64983512e-02 -4.36384747e-01 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 9 9 9 9 9 9 9 9 9 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 0.006404409 -0.034745098 0.040050544 0.040896471 0.034744490 -0.018991716 -0.040604986 -0.032993534 0.018783028 -0.008346579 0.035325425 -0.042505686 -0.040974665 -0.029591596 -0.022319132 -0.004080212 0.032096524 0.039491795 0.040778060 0.025850669 0.020201996 0.007389530 -0.031974696 -0.041095725 0.046910281 -0.005757631 -0.019741747 -0.002640455 -0.000625814 0.000519922 -0.014921175 -0.002612652 0.000799737 0.010598758 -0.001194097 0.003407666 0.015892533 0.004376123 0.002925348 -0.005737857 0.031244778 -0.032829098 -0.031643137 -0.029118565 0.018170303 0.032577257 0.027680550 -0.018321394 0.003492324 -0.031866356 0.035139976 0.032514849 0.025198196 0.020618699 0.003378608 -0.029763077 -0.034515760 -0.015914732 0.000146319 -0.008077416 -0.033302533 -0.020394822 -0.016502633 -0.005981099 0.026915755 0.033951090 -0.039796734 0.004924043 0.016907654 -0.001812834 0.001444213 0.000629891 0.003469762 0.002543717 -0.000329354 0.001454156 -0.001852865 0.003632010 0.046910281 0.024179295 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1469.38715924731 -1469.38720079027 -0.000041542958 -1469.38719992191 0.000000868353 -1469.38720120630 -0.000001284388 -1469.38720123001 -0.000000023704 -1469.38720124664 -0.000000016634 -1469.38720124728 -0.000000000643 -1469.38720124735 -0.000000000065 -1469.38720124739 -0.000000000044 -1469.38720125 9 1.463178916815e+03 -7.495165862928e+03 2.549461694269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906991. IVT= 188522 IEndB= 188522 NGot= 402653184 MDV= 11402102 LenX= 11402102 LenY= 11345965 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.336681 -24.331464 -24.330814 -24.329915 -24.329405 -24.327952 -24.319728 -24.319020 -24.317375 -18.873902 -10.056752 -10.056442 -10.055815 -10.055248 -10.054050 -10.045526 -10.045457 -10.042883 -10.041005 -10.039578 -10.037883 -9.980380 -9.929828 -1.175414 -1.170616 -1.165312 -1.163205 -1.158429 -1.157373 -1.153954 -1.147650 -1.144540 -1.056715 -0.869644 -0.853822 -0.778437 -0.752057 -0.747033 -0.736331 -0.686658 -0.643913 -0.635867 -0.617748 -0.606748 -0.576430 -0.565171 -0.549715 -0.546567 -0.528738 -0.522825 -0.513204 -0.508854 -0.501102 -0.496390 -0.492166 -0.487887 -0.472884 -0.469359 -0.450761 -0.442039 -0.438820 -0.425617 -0.418108 -0.416131 -0.411954 -0.408549 -0.401684 -0.395366 -0.393062 -0.389208 -0.386499 -0.382061 -0.381029 -0.377122 -0.374378 -0.369160 -0.362105 -0.358473 -0.353587 -0.329550 -0.319479 -0.269937 -0.266647 -0.255924 -0.249430 -0.099085 -0.095865 -0.091367 -0.082584 -0.079462 -0.064226 -0.013935 -0.006245 -0.000417 0.032422 0.046167 0.051383 0.062300 0.088024 0.097104 0.101520 0.101902 0.120885 0.136338 0.150114 0.164497 0.191568 0.194796 0.200379 0.204964 0.205741 0.210652 0.214189 0.218742 0.219883 0.227285 0.244983 0.258342 0.274197 0.284564 0.292847 0.303649 0.308701 0.308966 0.313860 0.316753 0.320416 0.322595 0.333558 0.335859 0.341362 0.342567 0.353182 0.360074 0.366348 0.368802 0.374763 0.389581 0.399325 0.410690 0.421038 0.429306 0.448410 0.457146 0.488045 0.496976 0.499293 0.502695 0.506270 0.516282 0.524328 0.527325 0.533946 0.552426 0.559355 0.644321 0.688637 0.704254 0.746975 0.749326 0.759552 0.795627 0.802979 0.806367 0.807762 0.836570 0.843081 0.848737 0.859350 0.860905 0.876218 0.882498 0.885458 0.905900 0.916115 0.934771 0.939961 0.945876 0.967731 0.973778 0.983633 0.990335 0.999145 1.007399 1.010471 1.020289 1.040315 1.045463 1.057780 1.067023 1.067459 1.087918 1.091806 1.107722 1.119054 1.134230 1.144970 1.156030 1.182529 1.189885 1.238405 1.314039 1.389112 1.709401 1.793462 1.837274 1.869356 1.897564 1.905196 1.930076 1.959797 1.983262 2.010901 22.113993 22.195586 22.428799 22.438693 22.454141 22.480657 22.530061 22.536700 22.557178 22.587338 22.607201 22.674510 22.711385 41.506134 52.889394 52.919694 52.925413 52.938162 52.949128 52.953504 52.967432 52.978147 52.989993 37.167234 37.167382 37.167378 37.167378 37.167316 37.167307 37.167364 37.167494 37.167493 29.115391 15.955878 15.955404 15.956013 15.955964 15.955729 15.955295 15.955541 15.955366 15.955729 15.955809 15.955339 15.954491 15.955978 3.526812 3.588675 3.631231 3.611705 3.743037 3.582866 3.794632 3.723460 3.739714 2.636621 1.755765 1.744378 1.901943 2.188473 1.965120 2.197596 1.761476 1.968084 2.191410 2.220004 1.983892 2.165533 1.800454 2.551141 1.850753 2.770280 2.816775 2.776086 2.589317 2.721367 2.626583 2.556067 1.813263 2.410060 1.835756 2.347109 2.390123 2.418827 2.178519 2.941713 1.901231 3.015611 2.936035 2.749290 3.129062 1.868009 3.066555 3.103573 2.857633 3.090920 2.185747 2.717796 2.816018 2.889374 2.946491 2.866088 2.524634 2.323495 2.026276 2.248043 2.224199 2.042487 2.616819 2.215522 2.186621 2.036840 2.119751 2.905460 2.872197 2.840036 2.872610 3.061236 2.472171 2.449240 3.756213 2.819327 3.377385 2.347948 3.146290 1.074434 1.357104 2.616157 1.620997 1.959668 1.637477 1.732178 1.461609 1.734975 1.017272 1.748606 1.899372 1.769206 1.882096 1.484093 1.690378 1.616449 2.121108 1.596496 2.139055 1.915020 1.804313 2.388963 2.607629 2.534908 2.512070 2.142733 1.952258 2.508834 2.161617 1.905761 2.431916 1.671108 1.748928 2.013558 1.622166 1.758259 1.971541 1.790210 1.875539 1.945771 2.117471 1.829374 2.998568 2.978258 3.296153 1.827055 2.027499 2.573170 3.107765 3.429493 2.049546 2.072491 2.307537 2.332582 1.999858 2.419454 2.877928 2.655989 3.100268 2.976469 3.171864 2.916973 3.049758 3.167838 3.095083 3.053837 3.064902 3.160039 3.005198 3.323518 3.128513 3.249270 3.077721 3.271507 3.077182 3.107340 3.017057 3.036555 3.015492 3.121349 3.101471 3.110533 3.136333 3.145127 3.050726 3.128974 2.874996 3.044725 3.237194 3.175819 3.149625 3.098981 3.131602 3.191044 3.296912 3.218974 3.135713 2.727651 3.595248 3.752816 5.617711 6.267893 6.361132 6.390666 6.420966 6.402481 6.418094 6.453036 6.499189 6.530467 57.405641 57.404873 57.404508 57.404951 57.406098 57.408404 57.394881 57.393890 57.404043 57.398310 57.385729 57.384164 57.385879 105.840036 135.440612 135.437698 135.437129 135.435583 135.434900 135.433537 135.430748 135.428596 135.427632 1.463178916815D+03 PT2412.100S 2018-04-18T11:01:09.000+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 24 25 26 F F F F F F F F F O C C C C C C C C C C C C C H H H -0.120381 -0.132781 -0.135499 -0.134520 -0.129261 -0.113651 -0.125662 -0.124636 -0.123094 -0.228839 0.040017 0.219805 0.062057 0.059127 0.127382 0.111354 0.120950 0.212952 0.114976 -0.786735 0.109665 0.119041 0.095524 0.254492 0.253888 0.253828 0.00000 -24.32795 -24.31973 -24.31902 -24.31738 -18.87390 -10.05675 -10.05644 -10.05581 -10.05525 -10.05405 -10.04553 -10.04546 -10.04288 -10.04101 -10.03958 -10.03788 -9.98038 -9.92983 -1.17541 -1.17062 -1.16531 -1.16320 -1.15843 -1.15737 -1.15395 -1.14765 -1.14454 -1.05672 -0.86964 -0.85382 -0.77844 -0.75206 -0.74703 -0.73633 -0.68666 -0.64391 -0.63587 -0.61775 -0.60675 -0.57643 -0.56517 -0.54971 -0.54657 -0.52874 -0.52283 -0.51320 -0.50885 -0.50110 -0.49639 -0.49217 -0.48789 -0.47288 -0.46936 -0.45076 -0.44204 -0.43882 -0.42562 -0.41811 -0.41613 -0.41195 -0.40855 -0.40168 -0.39537 -0.39306 -0.38921 -0.38650 -0.38206 -0.38103 -0.37712 -0.37438 -0.36916 -0.36210 -0.35847 -0.35359 -0.32955 -0.31948 -0.26994 -0.26665 -0.25592 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0.08870 1.17416 0.81436 0.72282 0.73336 0.85827 0.95110 0.93286 0.13493 0.22682 0.21089 1.17433 0.81410 0.76722 0.30739 0.80449 0.85152 0.88752 0.03704 0.13010 0.10157 1.17432 0.81408 0.76553 0.31381 0.93638 0.83556 0.77223 0.04395 0.12825 0.08595 1.17432 0.81410 0.76600 0.31252 0.73825 0.91774 0.88826 0.03130 0.14360 0.10385 0.50350 0.24107 0.50585 0.24041 0.50569 0.24056 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 24 25 26 F F F F F F F F F O C C C C C C C C C C C C C H H H -0.139494 -0.157651 -0.159577 -0.158032 -0.149390 -0.132263 -0.140996 -0.139733 -0.138429 -0.235145 0.094987 0.231345 0.118552 0.047135 0.135643 0.116052 0.120015 0.211904 0.106974 -0.759545 0.124724 0.129940 0.110060 0.255426 0.253742 0.253755 0.00000 -1.12011777e+00 1.01263561e-01 -4.04345273e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8471 0.2574 -1.0277 3.0378 -122.1179 -131.1123 -134.3541 -6.0277 7.0906 0.1984 7.0769 -1.9176 -5.1593 -6.0277 7.0906 0.1984 -118.6253 -5.4066 8.6060 7.4865 12.9720 -21.2364 -2.6165 -1.5960 9.0553 -27.1607 -7070.7301 -908.7923 -1277.5146 -119.4565 106.5862 33.7890 12.5000 -91.5272 6.1204 -1358.5431 -1422.9029 -394.2838 -10.1882 -35.8972 12.0684 0 -1469.3872012 6.223E-9 2.47E-5 5.2614818,-1.4256523,-3.8358295,-4.4814118,5.271704,0.1474759 C01 [X(C13H3F9O1)] -1.1201178 0.1012636 -0.4043453 @ 0.000006011 -0.000003865 0.000016254 -0.000008091 -0.000008026 -0.000000165 0.000004432 0.000012995 -0.000003330 0.000003126 0.000002510 -0.000012744 0.000022185 0.000020255 0.000018632 -0.000002256 -0.000007475 -0.000013723 0.000018934 0.000008829 0.000004662 0.000000258 -0.000029622 -0.000026587 0.000030159 -0.000003346 -0.000011991 0.000003326 -0.000010288 0.000123927 -0.000043768 -0.000004936 -0.000055252 0.000004605 0.000014500 -0.000021264 0.000048469 0.000016640 -0.000049010 -0.000022675 0.000018731 -0.000039039 0.000004566 0.000018256 -0.000008702 0.000011675 -0.000005658 0.000037615 0.000010142 -0.000012512 0.000025192 -0.000025327 -0.000044183 -0.000020719 0.000014638 0.000014518 -0.000008166 -0.000025506 0.000001765 -0.000009320 -0.000023935 -0.000016053 -0.000012996 0.000000502 0.000033554 0.000039787 -0.000045508 -0.000014000 0.000014229 0.000007875 -0.000006393 0.000007478 0.000001652 0.000002293 0.000007471 0.000004512 0.000001511 -0.000002238 343.1241287999998 AuxInfo=1/0/N:20,12,16,17,23,21,22,14,15,19,18,11,13,3,4,9,7,8,1,2,6,5,10/E:(3,4)(6,7)(8,9)(10,11)(14,15)(17,18)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26FFFFFFFFFOC3C3C3C3C3C3C3C3C3CC3C3C3HHH/rB:;;;;;;;;;s10;;s10;s1s11;s2s11;s3s12s14;s4s12s15;s5s13;s6s13;s12;s7s19;s8s18;s9s21s22;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000297582 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H3F9O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.1241287999998 0 1 AuxInfo=1/0/N:20,12,16,17,23,21,22,14,15,19,18,11,13,3,4,9,7,8,1,2,6,5,10/E:(3,4)(6,7)(8,9)(10,11)(14,15)(17,18)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26FFFFFFFFFOC3C3C3C3C3C3C3C3C3CC3C3C3HHH/rB:;;;;;;;;;s10;;s10;s1s11;s2s11;s3s12s14;s4s12s15;s5s13;s6s13;s12;s7s19;s8s18;s9s21s22;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12047.inp" -scrdir="/scratch/" chk=000297582-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 000297582 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 19 19 19 19 19 19 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000123 0.000027 0.059731 0.013911 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.473028e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2013.1381028365 236 564 236 85 85 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 26 26 26 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 0 0 0 343.1241287999998 AuxInfo=1/0/N:20,12,16,17,23,21,22,14,15,19,18,11,13,3,4,9,7,8,1,2,6,5,10/E:(3,4)(6,7)(8,9)(10,11)(14,15)(17,18)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26FFFFFFFFFOC3C3C3C3C3C3C3C3C3CC3C3C3HHH/rB:;;;;;;;;;s10;;s10;s1s11;s2s11;s3s12s14;s4s12s15;s5s13;s6s13;s12;s7s19;s8s18;s9s21s22;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.845155 0.000000 2.764925 5.576104 0.000000 5.577311 2.769269 4.838659 0.000000 4.106259 3.416568 5.455483 4.933871 0.000000 5.184487 4.112262 7.389865 6.695751 4.846168 0.000000 7.401011 5.475352 9.625747 8.242915 5.584874 2.781890 0.000000 6.701740 4.946329 8.236166 6.859567 2.782191 5.585090 4.839634 0.000000 7.999081 5.810641 9.973742 8.311311 4.837032 4.834574 2.795073 2.799204 0.000000 2.755618 2.883875 4.814845 4.893336 2.889613 2.745936 4.821326 4.905600 5.621565 0.000000 2.421388 2.424443 3.701766 3.706140 2.872586 3.974217 6.008455 5.338677 6.523394 1.407758 0.000000 3.733473 3.736002 2.419155 2.421857 4.666157 6.696321 8.700778 7.241896 8.923079 4.283750 2.880106 0.000000 3.971797 2.871740 5.991873 5.325102 2.425780 2.421162 3.714858 3.717864 4.223597 1.402617 2.440585 5.200399 0.000000 1.387936 3.700650 2.405453 4.189442 3.595838 5.043912 7.221001 6.296708 7.706941 2.411121 1.411086 2.476354 3.613386 0.000000 3.695621 1.396581 4.179649 2.406324 3.204541 4.531106 6.309015 5.416917 6.653323 2.487788 1.411413 2.469683 3.048985 2.422632 0.000000 2.423850 4.179396 1.396935 3.678248 4.409283 6.285390 8.444873 7.155509 8.793232 3.705176 2.440915 1.411256 4.821743 1.407637 2.782983 0.000000 4.180326 2.428791 3.676007 1.397250 4.094169 5.891243 7.690268 6.397918 7.894232 3.757579 2.445570 1.410646 4.419902 2.792536 1.405985 2.391037 0.000000 4.524018 3.202220 6.286745 5.400021 1.393096 3.698155 4.192033 2.419525 3.703126 2.487089 3.046569 5.406508 1.413190 4.099724 3.415574 5.141883 4.617951 0.000000 5.042695 3.601540 7.207614 6.289093 3.704090 1.385343 2.419122 4.199815 3.707156 2.403760 3.616336 6.390660 1.413309 4.802580 4.107450 6.041385 5.513307 2.428444 0.000000 4.979856 4.985531 2.890144 2.896828 5.960537 8.168598 10.156201 8.466986 10.283702 5.794843 4.391821 1.511720 6.690378 3.864734 3.860467 2.557359 2.557968 6.808755 7.877902 0.000000 6.289409 4.424560 8.439023 7.158559 4.198998 2.412774 1.385899 3.703561 2.421886 3.704738 4.832803 7.514268 2.452235 6.048515 5.159656 7.252916 6.539194 2.806135 1.407992 8.972208 0.000000 5.884599 4.097115 7.665235 6.380461 2.415759 4.198826 3.701424 1.386267 2.421416 3.761707 4.420496 6.690570 2.455636 5.506146 4.620965 6.519223 5.795830 1.406778 2.813559 8.041805 2.435567 0.000000 6.649978 4.634981 8.641848 7.198484 3.703132 3.701587 2.418694 2.421068 1.385625 4.236367 5.159426 7.645497 2.837983 6.344988 5.373782 7.459976 6.661156 2.436020 2.441346 9.046031 1.408721 1.408107 0.000000 5.424332 5.425789 3.285782 3.300453 6.813575 8.453255 10.595058 9.322307 10.959180 6.254282 4.894065 2.167095 7.245284 4.360807 4.357308 3.084706 3.090340 7.534756 8.330338 1.105835 9.489104 8.791282 9.696130 0.000000 5.811949 5.017692 3.892906 2.548348 6.101856 8.587503 10.364616 8.400775 10.292326 6.292537 4.894534 2.163694 7.009444 4.606257 4.103294 3.417643 2.716637 6.977321 8.190147 1.101389 9.172217 8.097857 9.131814 1.781214 0.000000 5.005818 5.817828 2.544289 3.896147 6.258613 8.794806 10.794834 8.841384 10.821327 6.267837 4.891374 2.163238 7.203064 4.103724 4.599515 2.717226 3.415430 7.242739 8.463565 1.101395 9.564156 8.495856 9.580387 1.781088 1.794654 0.000000 C13H3F9O 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 0 0 0 343.1241287999998 AuxInfo=1/0/N:20,12,16,17,23,21,22,14,15,19,18,11,13,3,4,9,7,8,1,2,6,5,10/E:(3,4)(6,7)(8,9)(10,11)(14,15)(17,18)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26FFFFFFFFFOC3C3C3C3C3C3C3C3C3CC3C3C3HHH/rB:;;;;;;;;;s10;;s10;s1s11;s2s11;s3s12s14;s4s12s15;s5s13;s6s13;s12;s7s19;s8s18;s9s21s22;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4726940 0.1360503 0.1300370 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= 10440 NPrTT= 56437 LenC2= 8511 LenP2D= 27568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.35D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 223 224 224 224 224 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1469.25334934731 -1469.25504982593 -0.001700478623 -1469.37463723262 -0.119587406681 -1469.38094844812 -0.006311215505 -1469.38673674876 -0.005788300638 -1469.38709202788 -0.000355279118 -1469.38714039622 -0.000048368348 -1469.38714584433 -0.000005448110 -1469.38720739509 -0.000061550754 -1469.38720715427 0.000000240820 -1469.38720764998 -0.000000495709 -1469.38720769127 -0.000000041288 -1469.38720771171 -0.000000020440 -1469.38720771215 -0.000000000445 -1469.38720771219 -0.000000000036 -1469.38720771216 0.000000000029 -1469.38720771 16 1.463178911555e+03 -7.495165954150e+03 2.549461732046e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907371. IVT= 188902 IEndB= 188902 NGot= 939524096 MDV= 548272634 LenX= 548272634 LenY= 548216497 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= 27966 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397726677. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.58D-14 1.23D-09 XBig12= 4.30D+02 9.94D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.58D-14 1.23D-09 XBig12= 1.14D+02 2.11D+00. 78 vectors produced by pass 2 Test12= 1.58D-14 1.23D-09 XBig12= 9.03D-01 1.35D-01. 78 vectors produced by pass 3 Test12= 1.58D-14 1.23D-09 XBig12= 1.63D-03 3.88D-03. 76 vectors produced by pass 4 Test12= 1.58D-14 1.23D-09 XBig12= 6.34D-07 9.76D-05. 30 vectors produced by pass 5 Test12= 1.58D-14 1.23D-09 XBig12= 1.07D-10 7.19D-07. 3 vectors produced by pass 6 Test12= 1.58D-14 1.23D-09 XBig12= 3.11D-14 1.72D-08. 3 vectors produced by pass 7 Test12= 1.58D-14 1.23D-09 XBig12= 2.03D-16 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 424 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.410 2.739 126.289 -11.813 -0.459 105.456 386.398 -3.499 274.966 -43.965 0.176 213.523 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1950.800S 2018-04-18T11:09:23.000+02:00 -24.33668 -24.33146 -24.33081 -24.32992 -24.32940 -24.32795 -24.31973 -24.31902 -24.31738 -18.87390 -10.05675 -10.05644 -10.05581 -10.05525 -10.05405 -10.04552 -10.04546 -10.04288 -10.04100 -10.03958 -10.03788 -9.98038 -9.92983 -1.17541 -1.17062 -1.16531 -1.16320 -1.15843 -1.15737 -1.15395 -1.14765 -1.14454 -1.05672 -0.86964 -0.85382 -0.77844 -0.75206 -0.74703 -0.73633 -0.68666 -0.64391 -0.63587 -0.61775 -0.60675 -0.57643 -0.56517 -0.54972 -0.54657 -0.52874 -0.52283 -0.51320 -0.50885 -0.50110 -0.49639 -0.49217 -0.48789 -0.47288 -0.46936 -0.45076 -0.44204 -0.43882 -0.42562 -0.41811 -0.41613 -0.41195 -0.40855 -0.40168 -0.39537 -0.39306 -0.38921 -0.38650 -0.38206 -0.38103 -0.37712 -0.37438 -0.36916 -0.36210 -0.35847 -0.35359 -0.32955 -0.31948 -0.26994 -0.26665 -0.25592 -0.24943 -0.09909 -0.09587 -0.09137 -0.08258 -0.07946 -0.06422 -0.01394 -0.00625 -0.00042 0.03242 0.04617 0.05138 0.06230 0.08802 0.09710 0.10152 0.10190 0.12089 0.13633 0.15011 0.16449 0.19157 0.19480 0.20038 0.20496 0.20574 0.21065 0.21419 0.21874 0.21988 0.22728 0.24498 0.25834 0.27419 0.28457 0.29285 0.30365 0.30871 0.30896 0.31386 0.31675 0.32041 0.32259 0.33355 0.33586 0.34136 0.34256 0.35319 0.36008 0.36635 0.36880 0.37476 0.38958 0.39932 0.41069 0.42104 0.42930 0.44842 0.45714 0.48804 0.49698 0.49929 0.50270 0.50628 0.51628 0.52432 0.52733 0.53394 0.55242 0.55935 0.64432 0.68863 0.70425 0.74697 0.74933 0.75955 0.79563 0.80298 0.80637 0.80776 0.83657 0.84308 0.84874 0.85935 0.86091 0.87622 0.88250 0.88546 0.90590 0.91612 0.93477 0.93997 0.94588 0.96773 0.97378 0.98363 0.99033 0.99915 1.00740 1.01047 1.02029 1.04032 1.04546 1.05778 1.06702 1.06745 1.08792 1.09182 1.10773 1.11906 1.13423 1.14496 1.15603 1.18253 1.18987 1.23840 1.31403 1.38912 1.70940 1.79346 1.83727 1.86935 1.89756 1.90519 1.93007 1.95980 1.98326 2.01090 22.11399 22.19559 22.42880 22.43869 22.45414 22.48066 22.53006 22.53670 22.55718 22.58734 22.60720 22.67451 22.71138 41.50613 52.88939 52.91969 52.92541 52.93816 52.94913 52.95350 52.96743 52.97815 52.98999 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 24 25 26 F F F F F F F F F O C C C C C C C C C C C C C H H H -0.139495 -0.157656 -0.159575 -0.158032 -0.149383 -0.132259 -0.140992 -0.139728 -0.138427 -0.235146 0.094957 0.231299 0.118602 0.047151 0.135656 0.116075 0.120018 0.211878 0.106957 -0.759553 0.124720 0.129914 0.110075 0.255430 0.253747 0.253767 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 F F F F F F F F F O C C C C C C C C C C C C C -0.139495 -0.157656 -0.159575 -0.158032 -0.149383 -0.132259 -0.140992 -0.139728 -0.138427 -0.235146 0.094957 0.231299 0.118602 0.047151 0.135656 0.116075 0.120018 0.211878 0.106957 0.003391 0.124720 0.129914 0.110075 0.00000 -1.12940690e+00 -3.79327146e-01 -9.47697310e-02 2.24409656e+02 2.73885612e+00 1.26288991e+02 -1.18130474e+01 -4.59031147e-01 1.05455516e+02 -2.9291 -0.0010 -0.0009 -0.0007 2.3367 4.8824 17.3342 23.3397 38.8835 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 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|A|A|A|A|A|A|A|A|A 17.2682 23.3333 38.8825 61.6749 96.6460 107.2957 122.6887 124.7582 156.6614 157.2828 162.8752 199.9909 205.1135 251.8282 255.8154 259.3427 266.8383 268.4637 281.3770 285.7494 305.7788 313.1876 345.2404 350.7400 357.0725 377.4137 421.7293 425.4508 444.5337 454.8566 511.4724 538.1400 553.7790 599.1691 607.4229 623.9279 633.2992 639.4412 705.7328 724.2653 728.0578 757.1903 874.8000 890.2268 933.3765 955.6256 1040.7080 1043.9473 1052.8930 1077.9036 1082.2116 1113.9302 1227.8712 1231.5082 1358.2528 1368.1691 1383.2973 1408.9194 1421.7632 1439.3149 1458.1559 1460.9373 1465.7015 1468.5373 1480.6248 1598.2786 1610.7786 1619.6628 1633.2582 3000.3927 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