Gaussian 09 GINC-KIMIK2069 CBGUSER 000272691 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 110.0610064 0 1 AuxInfo=1/0/N:6,4,3,5,8,7,2,1/CRV:5.3,6.3/rA:18FFCCCCC3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s6;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3380.inp" -scrdir="/scratch/" chk=000272691.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 000272691 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 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 (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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 7 8 4 5 9 10 6 11 12 7 13 14 15 16 17 8 18 1.337 1.3361 1.5345 1.5373 1.1075 1.1084 1.5266 1.1081 1.1077 1.4942 1.1128 1.1107 1.0961 1.0962 1.0964 1.3389 1.0826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 9 3 3 3 6 6 11 3 3 3 7 7 13 4 4 4 15 15 16 1 1 5 2 2 7 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 5 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 15 16 17 16 17 17 5 8 8 7 18 18 111.2787 110.0321 109.8809 109.9333 109.9047 105.6603 111.4647 109.9453 110.0535 109.6622 109.685 105.877 111.1326 109.851 110.0315 110.3949 110.1642 105.1001 111.1694 111.7402 111.6826 107.3593 107.3165 107.33 114.0195 119.5354 126.4443 120.45 112.4683 127.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 3 3 13 13 14 14 1 1 5 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 15 16 17 15 16 17 15 16 17 1 8 1 8 1 8 2 18 2 18 179.9749 58.1513 -58.0979 -57.9232 -179.7468 64.004 58.0131 -63.8105 179.9403 178.0744 -59.462 55.779 55.9153 178.3789 -66.3801 -59.9775 62.486 177.727 -179.9306 60.1435 -60.0981 -57.9432 -177.8691 61.8893 57.9294 -61.9965 177.7619 82.9301 -96.7433 -39.2182 141.1084 -154.8513 25.4752 0.2009 -179.8027 179.8581 -0.1456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 108 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2222 LenP2D= 8046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 2.58D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00287 0.00311 0.00415 0.01685 0.02809 0.03024 0.03527 0.03534 0.04033 0.04798 0.04849 0.05372 0.05506 0.05560 0.08180 0.08338 0.09595 0.12112 0.12202 0.12947 0.15823 0.16001 0.16038 0.16222 0.20595 0.21897 0.22046 0.22245 0.22824 0.25051 0.28870 0.29206 0.30171 0.32320 0.32556 0.32750 0.32806 0.32848 0.32868 0.33816 0.34096 0.34170 0.34367 0.35762 0.42635 0.58671 0.59875 RFO step: Lambda=-4.34816127D-07. 1 2 3 0.00164063 0.00000200 0.00000000 0.00000281 0.00000240 0.00000240 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.67213 2.64989 2.91954 2.93543 2.09396 2.09153 2.91708 2.09617 2.09637 2.83572 2.09600 2.09179 2.08859 2.09027 2.09011 2.55364 2.06379 1.95562 1.91610 1.91377 1.90894 1.90443 1.86262 1.96473 1.90617 1.91010 1.91121 1.91236 1.85610 1.98015 1.89948 1.91806 1.90035 1.89798 1.86425 1.94379 1.93874 1.93701 1.88141 1.88148 1.87870 1.98882 2.07773 2.21662 2.13500 1.98255 2.16562 -3.13822 1.01819 -1.00719 -1.01348 -3.14025 1.11755 1.02756 -1.09921 -3.12460 -3.09357 -0.97512 1.06071 1.06077 -3.10397 -1.06813 -0.97080 1.14765 -3.09970 -3.13690 1.04888 -1.04058 -1.01298 -3.11039 1.08334 1.01654 -1.08087 3.11286 1.06033 -2.07400 -1.05763 2.09123 -3.08282 0.06604 -0.00202 -3.13729 3.13198 -0.00329 -0.00018 0.00017 0.00003 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00011 0.00001 -0.00002 0.00000 0.00002 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00002 -0.00001 -0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00011 0.00016 -0.00027 0.00010 0.00003 -0.00013 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00064 0.00006 0.00010 -0.00020 0.00001 0.00004 0.00015 0.00001 0.00000 -0.00003 0.00008 -0.00011 0.00005 0.00004 0.00005 0.00023 0.00007 -0.00005 0.00003 -0.00009 -0.00007 0.00019 0.00000 0.00007 -0.00001 -0.00020 0.00011 0.00004 -0.00002 0.00053 -0.00015 0.00026 -0.00033 -0.00053 0.00020 0.00012 -0.00004 -0.00011 0.00004 0.00006 -0.00007 0.00053 0.00072 -0.00129 0.00046 0.00052 -0.00098 -0.00177 -0.00195 -0.00181 -0.00187 -0.00205 -0.00191 -0.00191 -0.00209 -0.00195 -0.00042 -0.00059 -0.00029 -0.00038 -0.00056 -0.00026 -0.00044 -0.00061 -0.00031 -0.00048 -0.00059 -0.00040 -0.00037 -0.00048 -0.00029 -0.00030 -0.00042 -0.00022 -0.00108 -0.00060 -0.00100 -0.00053 -0.00077 -0.00030 0.00046 0.00010 -0.00006 -0.00041 -0.00020 0.00012 0.00002 -0.00004 0.00001 -0.00001 -0.00015 -0.00001 0.00001 0.00046 -0.00002 0.00005 -0.00005 0.00001 0.00000 -0.00012 0.00001 -0.00001 -0.00011 0.00005 0.00019 -0.00008 -0.00004 -0.00009 -0.00004 0.00014 -0.00007 -0.00001 0.00009 -0.00014 -0.00005 -0.00018 0.00027 0.00025 -0.00015 -0.00015 -0.00004 0.00002 0.00004 0.00006 0.00009 0.00015 0.00031 -0.00046 0.00019 -0.00009 -0.00009 0.00054 0.00072 0.00056 0.00069 0.00087 0.00071 0.00061 0.00079 0.00063 0.00071 0.00093 0.00062 0.00073 0.00094 0.00063 0.00071 0.00093 0.00062 -0.00047 -0.00038 -0.00047 -0.00063 -0.00054 -0.00064 -0.00057 -0.00049 -0.00058 -0.00044 -0.00066 -0.00048 -0.00069 -0.00058 -0.00080 -0.00057 -0.00023 -0.00034 0.00000 -0.00085 0.00019 0.00011 -0.00024 0.00002 0.00004 0.00000 0.00000 0.00001 0.00043 0.00007 -0.00007 0.00000 0.00005 0.00005 0.00011 0.00008 -0.00006 -0.00008 -0.00004 0.00012 0.00011 -0.00004 -0.00003 -0.00005 -0.00006 0.00004 0.00003 0.00007 0.00039 -0.00021 0.00008 -0.00006 -0.00028 0.00005 -0.00003 -0.00009 -0.00008 0.00008 0.00012 0.00001 0.00069 0.00104 -0.00174 0.00065 0.00043 -0.00108 -0.00123 -0.00123 -0.00125 -0.00118 -0.00117 -0.00120 -0.00130 -0.00129 -0.00132 0.00030 0.00033 0.00032 0.00035 0.00039 0.00038 0.00028 0.00031 0.00030 -0.00095 -0.00097 -0.00087 -0.00100 -0.00102 -0.00093 -0.00088 -0.00090 -0.00080 -0.00152 -0.00126 -0.00148 -0.00122 -0.00135 -0.00109 -0.00012 -0.00013 -0.00039 -0.00040 2.67129 2.65008 2.91966 2.93519 2.09397 2.09157 2.91708 2.09617 2.09638 2.83615 2.09607 2.09172 2.08859 2.09032 2.09016 2.55374 2.06387 1.95556 1.91602 1.91373 1.90905 1.90453 1.86257 1.96470 1.90612 1.91004 1.91124 1.91239 1.85617 1.98054 1.89927 1.91814 1.90029 1.89770 1.86430 1.94376 1.93866 1.93692 1.88149 1.88160 1.87872 1.98951 2.07877 2.21488 2.13565 1.98298 2.16454 -3.13945 1.01696 -1.00844 -1.01466 -3.14142 1.11635 1.02626 -1.10050 -3.12591 -3.09328 -0.97479 1.06103 1.06112 -3.10358 -1.06776 -0.97052 1.14797 -3.09940 -3.13784 1.04791 -1.04145 -1.01398 -3.11142 1.08241 1.01566 -1.08177 3.11205 1.05881 -2.07526 -1.05911 2.09001 -3.08417 0.06495 -0.00214 -3.13741 3.13159 -0.00369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000266 0.000052 0.006734 0.001641 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.801771e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 7 8 4 5 9 10 6 11 12 7 13 14 15 16 17 8 18 1.414 1.4023 1.545 1.5534 1.1081 1.1068 1.5437 1.1092 1.1094 1.5006 1.1092 1.1069 1.1052 1.1061 1.106 1.3513 1.0921 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 4 4 5 5 9 3 3 3 6 6 11 3 3 3 7 7 13 4 4 4 15 15 16 1 1 5 2 2 7 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 5 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 15 16 17 16 17 17 5 8 8 7 18 18 112.0486 109.7844 109.6511 109.374 109.1156 106.7201 112.5706 109.2154 109.4407 109.5041 109.57 106.3467 113.454 108.832 109.8965 108.8819 108.7461 106.8137 111.3709 111.0818 110.9823 107.7971 107.8007 107.6418 113.9508 119.0452 127.0027 122.3267 113.5916 124.0807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 3 3 13 13 14 14 1 1 5 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 15 16 17 15 16 17 15 16 17 1 8 1 8 1 8 2 18 2 -179.8068 58.3381 -57.708 -58.0679 -179.923 64.0309 58.875 -62.9801 -179.0262 -177.2485 -55.8704 60.7743 60.7777 -177.8442 -61.1995 -55.6225 65.7556 -177.5997 -179.7309 60.0963 -59.6207 -58.0396 -178.2124 62.0706 58.2434 -61.9294 178.3536 60.7524 -118.8314 -60.5977 119.8184 -176.6323 3.7838 -0.1157 -179.7532 179.4493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 110.0610064 AuxInfo=1/0/N:6,4,3,5,8,7,2,1/CRV:5.3,6.3/rA:18FFCCCCC3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s6;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.675135 0.000000 3.136640 4.544557 0.000000 4.502597 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13092 0.86137 1.02478 0.90617 1.41016 1.14481 1.39104 0.47461 0.32459 0.48665 1.13093 0.86139 1.02333 0.91067 1.17315 1.39499 1.37559 0.35277 0.46590 0.48052 1.17431 0.81424 0.72753 0.60254 0.85711 0.91825 0.88258 0.04669 0.19947 0.13982 1.17428 0.81429 0.72549 0.59757 0.85995 0.90981 0.89232 0.05114 0.17668 0.13912 1.17423 0.81424 0.72439 0.65516 0.85832 0.92872 0.90379 0.07706 0.21274 0.16561 1.17422 0.81435 0.72620 0.67513 0.89977 0.92046 0.90006 0.18155 0.22431 0.18517 1.17440 0.81402 0.77669 0.25098 0.93544 0.70783 0.88545 0.02914 -0.01072 0.13909 1.17433 0.81421 0.76774 0.41976 0.73420 0.94568 0.89323 0.06209 0.17692 0.21778 0.51336 0.27559 0.51254 0.27079 0.51406 0.28714 0.51474 0.28944 0.50585 0.26267 0.50876 0.27494 0.51497 0.26381 0.51455 0.27103 0.51436 0.26881 0.51493 0.25639 -2.7086 1.9124 -0.3738 3.3367 -55.3029 -46.9785 -47.8509 3.0718 -0.1707 0.1134 -5.2588 3.0656 2.1932 3.0718 -0.1707 0.1134 11.3186 -1.4691 2.1100 13.6952 1.5736 -4.0188 11.1105 -2.4704 3.8760 0.0324 -1705.3943 -156.5641 -162.4402 -3.2593 4.6482 11.0117 -9.7223 13.9159 -5.1880 -292.5791 -304.8825 -55.6565 -1.9838 9.2568 -0.9900 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0610064 AuxInfo=1/0/N:6,4,3,5,8,7,2,1/CRV:5.3,6.3/rA:18FFCCCCC3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s6;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.788163 0.000000 3.025363 4.796446 0.000000 4.431219 6.223421 1.544955 0.000000 2.444189 3.834840 1.553361 2.569359 0.000000 5.429237 7.326322 2.569139 1.543652 3.951034 0.000000 1.414031 2.412262 2.553476 3.916591 1.500598 5.121709 0.000000 2.383478 1.402260 3.643633 4.969560 2.553184 6.170052 1.351326 0.000000 3.400309 4.682552 1.108075 2.184864 2.186949 2.803476 2.814974 3.604690 0.000000 2.681743 4.938846 1.106792 2.182190 2.182645 2.807241 2.771002 4.001308 1.777213 0.000000 4.554804 6.581194 2.178384 1.109245 2.793322 2.180978 4.180434 5.339440 3.096810 2.529861 0.000000 5.013233 6.391923 2.181381 1.109352 2.791861 2.181908 4.208841 5.048109 2.543009 3.096579 1.775882 0.000000 2.713302 4.430398 2.180699 2.769939 1.109154 4.216480 2.135247 3.245987 3.095425 2.542517 2.532911 3.079026 0.000000 3.373407 4.068792 2.192844 2.824668 1.106929 4.257671 2.131838 2.670741 2.531201 3.099631 3.156752 2.591946 1.779269 0.000000 6.410422 8.307206 3.532669 2.201779 4.765716 1.105237 6.053340 7.094060 3.821217 3.820829 2.525994 2.528352 4.892497 4.948196 0.000000 5.695377 7.301834 2.838326 2.198800 4.278807 1.106122 5.303164 6.193515 2.620460 3.175547 3.108128 2.548134 4.787606 4.473896 1.786722 0.000000 5.290358 7.465263 2.833038 2.197479 4.276691 1.106040 5.276982 6.430939 3.160636 2.619242 2.546481 3.107912 4.451330 4.822298 1.786697 1.785603 0.000000 3.406499 2.094000 4.006208 5.144370 2.881466 6.387366 2.161652 1.092110 3.858472 4.603675 5.583136 4.983854 3.624806 2.550197 7.233427 6.337911 6.818475 0.000000 5.5477087 0.6924563 0.6629330 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2215 LenP2D= 7987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 2.76D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -433.621645072680 -433.671056323092 -0.049411250412 -433.776042235158 -0.104985912066 -433.776264982686 -0.000222747528 -433.778039842093 -0.001774859408 -433.778257586707 -0.000217744614 -433.778275469388 -0.000017882681 -433.778276136354 -0.000000666966 -433.778275707408 0.000000428946 -433.778275729535 -0.000000022127 -433.778275727425 0.000000002110 -433.778275736988 -0.000000009563 -433.778275737969 -0.000000000981 -433.778275737992 -0.000000000023 -433.778275737996 -0.000000000005 -433.778275738 15 4.321593896777e+02 -1.762427342152e+03 5.249398209152e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13735726. IVT= 49786 IEndB= 49786 NGot= 402653184 MDV= 389849624 LenX= 389849624 LenY= 389839183 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06566432e+00 7.52391641e-01 -1.47072118e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 9 9 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.015167280 -0.056488383 -0.008755123 0.052197613 -0.019401487 0.019272603 -0.003945298 -0.001493328 0.000011569 -0.000833117 -0.000180765 -0.001205140 -0.000460394 0.007849797 -0.003105518 -0.006291085 0.000418403 -0.000003303 -0.021517728 0.044674993 -0.005532249 -0.028311185 0.020585907 -0.007826054 0.000029841 0.001800536 -0.000531291 -0.000164977 -0.000095528 -0.001236086 0.000750223 -0.000969094 -0.000480103 0.001148814 0.001103782 0.000379888 0.002703431 -0.000976105 0.003527648 0.000310751 -0.001713046 0.003080509 -0.006143299 0.001597576 -0.001546457 0.001828598 0.003138438 0.005530792 0.000695213 -0.006316321 0.000300741 -0.007164680 0.006464625 -0.001882425 0.056488383 0.014365364 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -433.788801552751 -433.788938686649 -0.000137133898 -433.788937807903 0.000000878745 -433.788939169801 -0.000001361898 -433.788929066559 0.000010103242 -433.788929090645 -0.000000024086 -433.788929085898 0.000000004747 -433.788929103997 -0.000000018099 -433.788929104768 -0.000000000772 -433.788929104781 -0.000000000012 -433.788929104779 0.000000000002 -433.788929105 11 4.316613492370e+02 -1.747579461102e+03 5.178790867367e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13734113. IVT= 49786 IEndB= 49786 NGot= 402653184 MDV= 389849624 LenX= 389849624 LenY= 389839183 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= 5050 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 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 -24.277927 -24.277779 -9.996679 -9.985799 -9.925023 -9.904183 -9.901109 -9.887660 -1.110516 -1.098647 -0.752858 -0.711931 -0.661178 -0.589802 -0.532482 -0.528806 -0.475617 -0.462373 -0.429029 -0.413404 -0.405768 -0.381777 -0.377101 -0.362620 -0.347084 -0.328602 -0.319693 -0.318931 -0.304519 -0.295067 -0.289040 -0.221329 -0.028311 0.002409 0.068390 0.079288 0.101528 0.112516 0.122344 0.135888 0.142133 0.154801 0.166669 0.174462 0.178023 0.190731 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1.555488 1.494673 1.933416 1.867589 1.701303 2.057446 2.090904 1.922615 1.659962 2.682132 2.249520 2.791809 1.841400 2.330634 2.989386 3.306928 3.053387 3.066632 3.261174 3.120400 3.135496 3.094514 3.118223 3.038540 2.544577 3.157287 2.924583 2.640027 2.628394 2.704541 2.728851 2.762325 2.667893 2.640825 2.704948 6.212656 6.416973 57.395064 57.413345 57.410398 57.398892 57.382134 57.372465 135.441786 135.435549 4.316613492370D+02 PT335.300S 2018-03-14T07:17:07.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F C C C C C C H H H H H H H H H H -0.155086 -0.169230 -0.362543 -0.340670 -0.514263 -0.701232 0.297682 -0.205947 0.211047 0.216676 0.198806 0.195820 0.231480 0.216301 0.221220 0.214428 0.216835 0.228677 0.00000 -9.90418 -9.90111 -9.88766 -1.11052 -1.09865 -0.75286 -0.71193 -0.66118 -0.58980 -0.53248 -0.52881 -0.47562 -0.46237 -0.42903 -0.41340 -0.40577 -0.38178 -0.37710 -0.36262 -0.34708 -0.32860 -0.31969 -0.31893 -0.30452 -0.29507 -0.28904 -0.22133 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-0.70650 0.35379 0.30144 -0.61823 -0.29081 -0.52515 -0.70338 0.04718 -1.01510 -0.05645 -0.34915 1.39972 -1.05433 0.36335 -0.14385 -1.38180 -2.56815 -0.46096 -1.03637 -1.39357 0.38601 0.95978 1.14735 -0.02905 -0.01223 -0.00484 0.04631 -0.04060 0.02033 -0.07026 0.11096 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13100 0.86132 1.02684 0.91935 1.42202 1.09330 1.39689 0.49566 0.34124 0.50455 1.13100 0.86134 1.02628 0.92228 1.15716 1.38570 1.36834 0.37764 0.47158 0.49142 1.17431 0.81427 0.72633 0.61058 0.84551 0.92099 0.88493 0.03686 0.19039 0.14512 1.17431 0.81430 0.72494 0.60587 0.85139 0.90781 0.89164 0.04942 0.17403 0.14626 1.17425 0.81424 0.72625 0.64995 0.84977 0.92293 0.91086 0.07145 0.19713 0.18486 1.17426 0.81437 0.72486 0.68614 0.88954 0.91383 0.89780 0.17547 0.21993 0.19245 1.17455 0.81401 0.77817 0.29354 0.94474 0.66351 0.86402 0.00884 -0.03098 0.16617 1.17444 0.81422 0.76587 0.45898 0.72828 0.93212 0.86439 0.05398 0.16375 0.23692 0.51269 0.28088 0.51208 0.26595 0.51347 0.28971 0.51418 0.29124 0.50723 0.26514 0.50943 0.27502 0.51101 0.27027 0.51055 0.27774 0.51047 0.27520 0.50898 0.26475 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F C C C C C C H H H H H H H H H H -0.192169 -0.192735 -0.349294 -0.339967 -0.501675 -0.688652 0.323441 -0.192947 0.206432 0.221968 0.196825 0.194578 0.227626 0.215547 0.218724 0.211701 0.214328 0.226268 0.00000 -1.11534210e+00 9.24068371e-01 -2.75929127e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8349 2.3487 -0.7013 3.7477 -55.6857 -47.0723 -48.0624 3.8514 -0.9338 -0.0433 -5.4122 3.2012 2.2111 3.8514 -0.9338 -0.0433 3.4227 1.5957 -0.1089 14.3378 3.8867 -5.6335 10.4660 -2.9092 1.0129 -0.5425 -1844.9826 -168.2207 -129.3386 -8.8940 6.2608 5.9337 1.9116 15.7580 7.8780 -310.2604 -318.4624 -54.0074 2.1352 6.3738 -6.1131 0 -433.7889291 6.995E-9 7.709E-5 -4.0238599,2.3799967,1.6438632,2.8634174,-0.6942909,-0.0321664 C01 [X(C6H10F2)] -1.1153421 0.9240684 -0.2759291 @ -0.000039654 0.000179650 -0.000011221 0.000155673 -0.000042427 0.000066854 0.000041088 0.000007916 -0.000035696 -0.000026552 0.000012759 -0.000018786 -0.000098099 0.000163514 0.000052099 -0.000029211 -0.000001044 -0.000003208 0.000139734 -0.000404307 -0.000009221 -0.000103717 0.000093241 -0.000030227 -0.000006423 0.000006994 0.000001338 -0.000002778 -0.000005477 0.000005983 0.000008740 -0.000004297 0.000000663 0.000001729 0.000005835 0.000003438 -0.000002428 -0.000014622 -0.000005323 0.000014671 -0.000020996 0.000012929 0.000000001 0.000012000 -0.000006439 0.000011893 0.000006291 0.000014185 0.000007119 -0.000014297 -0.000004131 -0.000071786 0.000019268 -0.000033236 110.0610064 AuxInfo=1/0/N:6,4,3,5,8,7,2,1/CRV:5.3,6.3/rA:18FFCCCCC3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s6;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000272691 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H10F2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 110.0610064 0 1 AuxInfo=1/0/N:6,4,3,5,8,7,2,1/CRV:5.3,6.3/rA:18FFCCCCC3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s6;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26584.inp" -scrdir="/scratch/" chk=000272691-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272691 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 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 (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| 0.000405 0.000078 0.007215 0.001939 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.869577e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 364.2500981550 100 232 100 32 32 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0610064 AuxInfo=1/0/N:6,4,3,5,8,7,2,1/CRV:5.3,6.3/rA:18FFCCCCC3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s6;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.788164 0.000000 3.025362 4.796446 0.000000 4.431218 6.223421 1.544954 0.000000 2.444188 3.834840 1.553362 2.569359 0.000000 5.429237 7.326322 2.569140 1.543652 3.951035 0.000000 1.414032 2.412263 2.553475 3.916590 1.500598 5.121709 0.000000 2.383478 1.402260 3.643633 4.969560 2.553184 6.170052 1.351326 0.000000 3.400309 4.682552 1.108076 2.184863 2.186949 2.803477 2.814974 3.604690 0.000000 2.681743 4.938846 1.106791 2.182189 2.182645 2.807242 2.771002 4.001308 1.777213 0.000000 4.554804 6.581194 2.178383 1.109245 2.793323 2.180978 4.180433 5.339440 3.096810 2.529860 0.000000 5.013232 6.391923 2.181381 1.109352 2.791861 2.181909 4.208840 5.048109 2.543009 3.096579 1.775882 0.000000 2.713302 4.430398 2.180700 2.769939 1.109155 4.216480 2.135247 3.245987 3.095425 2.542517 2.532911 3.079026 0.000000 3.373408 4.068793 2.192844 2.824668 1.106929 4.257671 2.131838 2.670742 2.531201 3.099631 3.156752 2.591946 1.779269 0.000000 6.410422 8.307205 3.532668 2.201779 4.765716 1.105237 6.053339 7.094060 3.821218 3.820829 2.525994 2.528352 4.892497 4.948196 0.000000 5.695377 7.301833 2.838326 2.198799 4.278807 1.106122 5.303163 6.193515 2.620459 3.175547 3.108128 2.548134 4.787605 4.473895 1.786722 0.000000 5.290357 7.465262 2.833037 2.197478 4.276691 1.106040 5.276981 6.430939 3.160636 2.619242 2.546480 3.107912 4.451330 4.822298 1.786697 1.785603 0.000000 3.406500 2.094000 4.006208 5.144369 2.881465 6.387366 2.161652 1.092110 3.858472 4.603675 5.583136 4.983854 3.624806 2.550197 7.233427 6.337910 6.818475 0.000000 C6H10F2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0610064 AuxInfo=1/0/N:6,4,3,5,8,7,2,1/CRV:5.3,6.3/rA:18FFCCCCC3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s7;s3;s3;s4;s4;s5;s5;s6;s6;s6;s8;/rC:;;;;;;;;;;;;;;;;;; 5.5477081 0.6924564 0.6629330 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= 2346 NPrTT= 11826 LenC2= 2215 LenP2D= 7987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 2.76D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -433.639804502837 -433.684363474781 -0.044558971944 -433.785130561526 -0.100767086745 -433.786072327936 -0.000941766410 -433.788752162476 -0.002679834541 -433.788886654503 -0.000134492027 -433.788908404538 -0.000021750035 -433.788909670195 -0.000001265657 -433.788928416518 -0.000018746324 -433.788928444041 -0.000000027522 -433.788928445742 -0.000000001701 -433.788928452040 -0.000000006299 -433.788928452735 -0.000000000694 -433.788928452784 -0.000000000050 -433.788928452791 -0.000000000007 -433.788928453 15 4.316613647576e+02 -1.747579495456e+03 5.178791040909e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13734281. IVT= 49954 IEndB= 49954 NGot= 402653184 MDV= 389849456 LenX= 389849456 LenY= 389839015 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= 5050 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13728191. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.82D-15 1.75D-09 XBig12= 9.82D+01 7.07D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.82D-15 1.75D-09 XBig12= 3.96D+01 2.33D+00. 54 vectors produced by pass 2 Test12= 3.82D-15 1.75D-09 XBig12= 2.08D-01 4.87D-02. 54 vectors produced by pass 3 Test12= 3.82D-15 1.75D-09 XBig12= 8.74D-05 2.02D-03. 27 vectors produced by pass 4 Test12= 3.82D-15 1.75D-09 XBig12= 7.14D-09 8.95D-06. 3 vectors produced by pass 5 Test12= 3.82D-15 1.75D-09 XBig12= 3.51D-13 1.11D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 246 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.836 -5.833 60.141 -4.411 0.758 52.302 127.259 -15.690 107.780 -15.622 6.408 83.512 (Enter /mnt/data/applications/G09/g09/l716.exe) PT283.600S 2018-03-14T07:18:35.000+01:00 -24.27793 -24.27778 -9.99668 -9.98580 -9.92502 -9.90418 -9.90111 -9.88766 -1.11052 -1.09865 -0.75286 -0.71193 -0.66118 -0.58980 -0.53248 -0.52881 -0.47562 -0.46237 -0.42903 -0.41340 -0.40577 -0.38178 -0.37710 -0.36262 -0.34708 -0.32860 -0.31969 -0.31893 -0.30452 -0.29507 -0.28904 -0.22133 -0.02831 0.00241 0.06839 0.07929 0.10153 0.11251 0.12235 0.13589 0.14213 0.15480 0.16667 0.17446 0.17803 0.19073 0.20164 0.22564 0.22605 0.25390 0.26067 0.26969 0.27696 0.29489 0.31138 0.32071 0.33020 0.34459 0.36972 0.39357 0.40406 0.41875 0.42804 0.45659 0.47394 0.51151 0.52484 0.58984 0.67640 0.80846 0.83480 0.86042 0.89372 0.90584 0.90702 0.94825 0.97082 0.98193 0.98999 1.01366 1.04058 1.06435 1.08008 1.09356 1.11910 1.14535 1.18666 1.19399 1.26260 1.40209 1.84897 1.92314 22.31918 22.50864 22.57929 22.61918 22.64041 22.65525 52.93772 52.98327 1-A. 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