Gaussian 09 GINC-KIMIK2121 CBGUSER 000144722 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.1362127999999 0 1 AuxInfo=1/0/N:12,13,10,11,8,9,4,5,2,3,6,7,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,12.2/rA:13SFFFFN2N2C3C3C3C3C3C3/rB:;;;;s1;s1;s6;s7s8;s2s8;s3s9;s4s10;s5s11s12;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27221.inp" -scrdir="/scratch/" chk=000144722.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000144722 1 2 3 4 5 6 7 8 9 10 11 12 13 32 19 19 19 19 14 14 12 12 12 12 12 12 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 0 1 1 1 1 2 2 0 0 0 0 0 0 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 1 1 2 3 4 5 6 7 8 8 9 10 11 12 6 7 10 11 12 13 8 9 9 10 11 12 13 13 1.5341 1.534 1.3376 1.3377 1.3402 1.3401 1.4676 1.4675 1.399 1.3804 1.3804 1.398 1.3979 1.4093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 1 1 6 6 9 7 7 8 2 2 8 3 3 9 4 4 10 5 5 11 1 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 8 9 9 10 10 8 11 11 8 12 12 9 13 13 10 13 13 11 12 12 104.5137 107.2546 107.2608 110.4848 127.8275 121.6877 110.4861 127.8262 121.6877 121.7605 120.9268 117.3127 121.7605 120.9232 117.3162 119.5721 119.4283 120.9996 119.5772 119.4267 120.9961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 1 1 1 1 6 6 10 10 6 6 9 9 7 7 8 8 2 2 8 8 3 3 9 9 4 4 10 10 1 1 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 7 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 8 9 9 10 8 11 7 11 7 11 2 12 2 12 3 13 3 13 4 13 4 13 5 12 5 12 5 11 5 11 -0.0017 0.0024 0.0005 179.9961 -0.0022 179.9979 0.0011 -179.999 -179.9948 0.0051 0.0252 180.0 -179.9796 -0.0048 -0.1107 179.9951 179.8894 -0.0048 0.0242 179.9798 -179.9508 0.0047 0.1737 -179.8904 -179.9312 0.0047 -0.1132 179.9508 179.9311 -0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 75 100 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 13 13 13 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= 3403 NPrTT= 18038 LenC2= 3073 LenP2D= 10976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.22D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01668 0.01840 0.01990 0.02028 0.02065 0.02088 0.02232 0.02239 0.02243 0.02428 0.17565 0.24690 0.25000 0.25000 0.25000 0.25000 0.25000 0.25048 0.25872 0.29536 0.34943 0.40461 0.43322 0.44118 0.47515 0.47726 0.47938 0.50032 0.57169 0.57410 0.57720 0.57737 0.64424 RFO step: Lambda=-4.96540449D-06. 1 2 0.00054432 0.00000043 0.00000075 0.00000063 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 3.35302 3.35296 2.61695 2.61694 2.61848 2.61849 2.57099 2.57100 2.80418 2.71048 2.71049 2.61984 2.61984 2.72490 1.69324 1.84878 1.84880 2.01698 2.18254 2.08366 2.01698 2.18254 2.08367 2.10009 2.10449 2.07861 2.10009 2.10449 2.07860 2.10868 2.05359 2.12091 2.10868 2.05359 2.12092 -0.00019 0.00018 0.00016 -3.14141 -0.00011 3.14140 -0.00004 -3.14155 3.14154 0.00002 -0.00007 3.14156 3.14155 -0.00001 0.00007 -3.14147 3.14159 0.00004 0.00001 3.14158 3.14157 -0.00004 0.00004 3.14154 3.14159 -0.00010 -0.00001 -3.14151 -3.14158 0.00011 0.00064 0.00065 -0.00011 -0.00011 -0.00018 -0.00019 0.00030 0.00030 -0.00082 0.00031 0.00031 0.00017 0.00017 0.00031 -0.00045 0.00011 0.00011 0.00011 -0.00026 0.00015 0.00011 -0.00026 0.00015 0.00019 -0.00011 -0.00008 0.00019 -0.00011 -0.00008 0.00004 0.00003 -0.00007 0.00004 0.00003 -0.00007 0.00001 -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 0.00195 0.00195 -0.00057 -0.00057 -0.00087 -0.00087 -0.00069 -0.00068 -0.00107 -0.00001 -0.00001 0.00045 0.00045 0.00038 -0.00164 0.00061 0.00061 0.00021 -0.00034 0.00013 0.00021 -0.00034 0.00013 -0.00060 0.00044 0.00017 -0.00060 0.00044 0.00017 0.00034 -0.00005 -0.00030 0.00034 -0.00005 -0.00030 -0.00008 0.00007 0.00007 0.00007 -0.00004 -0.00008 -0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00008 0.00007 -0.00012 0.00003 0.00004 -0.00004 0.00007 -0.00002 0.00024 0.00008 0.00009 -0.00007 -0.00017 -0.00001 -0.00009 0.00007 0.00133 0.00135 -0.00002 -0.00002 -0.00011 -0.00011 0.00082 0.00081 -0.00134 0.00077 0.00077 -0.00016 -0.00016 0.00080 0.00022 -0.00079 -0.00079 0.00068 -0.00102 0.00034 0.00068 -0.00102 0.00034 0.00100 -0.00057 -0.00043 0.00100 -0.00057 -0.00043 -0.00008 -0.00001 0.00009 -0.00008 -0.00001 0.00009 0.00072 -0.00067 -0.00058 -0.00065 0.00044 0.00066 0.00010 -0.00011 0.00016 -0.00005 0.00011 0.00007 0.00004 0.00000 -0.00008 -0.00026 0.00015 -0.00003 -0.00003 0.00009 0.00001 0.00013 -0.00035 -0.00003 -0.00016 0.00016 0.00022 -0.00010 0.00010 -0.00021 0.00328 0.00330 -0.00059 -0.00059 -0.00098 -0.00098 0.00013 0.00012 -0.00241 0.00076 0.00076 0.00029 0.00030 0.00118 -0.00141 -0.00018 -0.00018 0.00088 -0.00135 0.00047 0.00088 -0.00135 0.00047 0.00040 -0.00014 -0.00026 0.00040 -0.00014 -0.00026 0.00026 -0.00005 -0.00021 0.00026 -0.00005 -0.00021 0.00064 -0.00060 -0.00051 -0.00057 0.00040 0.00058 0.00008 -0.00009 0.00014 -0.00003 0.00011 0.00004 0.00004 -0.00002 -0.00016 -0.00019 0.00003 0.00000 0.00001 0.00004 0.00007 0.00011 -0.00010 0.00005 -0.00007 0.00009 0.00004 -0.00011 0.00001 -0.00014 3.35630 3.35625 2.61636 2.61635 2.61750 2.61751 2.57112 2.57112 2.80178 2.71125 2.71125 2.62014 2.62014 2.72608 1.69183 1.84860 1.84862 2.01787 2.18119 2.08413 2.01786 2.18119 2.08414 2.10048 2.10436 2.07835 2.10049 2.10436 2.07834 2.10894 2.05354 2.12071 2.10894 2.05353 2.12071 0.00044 -0.00042 -0.00035 3.14120 0.00029 -3.14120 0.00004 3.14154 -3.14151 -0.00001 0.00004 -3.14159 3.14158 -0.00004 -0.00008 3.14153 -3.14157 0.00004 0.00002 -3.14156 -3.14154 0.00006 -0.00006 -3.14159 3.14152 -0.00002 0.00003 3.14157 -3.14157 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000820 0.000203 0.003015 0.000544 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.833872e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 4 5 6 7 8 8 9 10 11 12 6 7 10 11 12 13 8 9 9 10 11 12 13 13 1.7743 1.7743 1.3848 1.3848 1.3856 1.3856 1.3605 1.3605 1.4839 1.4343 1.4343 1.3864 1.3864 1.442 -DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0008|-DE/DX = 0.0003|-DE/DX = 0.0003|-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 6 1 1 6 6 9 7 7 8 2 2 8 3 3 9 4 4 10 5 5 11 1 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 8 9 9 10 10 8 11 11 8 12 12 9 13 13 10 13 13 11 12 12 97.0156 105.9272 105.9282 115.5647 125.0502 119.3851 115.5643 125.0504 119.3853 120.326 120.5785 119.0955 120.3261 120.5786 119.0952 120.8186 117.6621 121.5192 120.8185 117.6619 121.5196 -DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 7 6 1 1 1 1 6 6 10 10 6 6 9 9 7 7 8 8 2 2 8 8 3 3 9 9 4 4 10 1 1 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 7 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 8 9 9 10 8 11 7 11 7 11 2 12 2 12 3 13 3 13 4 13 4 13 5 12 5 12 5 11 5 -0.0111 0.0101 0.0092 180.0105 -0.0064 -180.0108 -0.002 180.0022 -180.0032 0.001 -0.0039 -180.0021 179.9974 -0.0009 0.0042 180.0069 -180.0004 0.0023 0.0004 -180.0008 -180.0013 -0.0026 0.0025 -180.0031 179.9998 -0.0058 -0.0006 180.0049 -179.9994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.1362127999999 AuxInfo=1/0/N:12,13,10,11,8,9,4,5,2,3,6,7,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,12.2/rA:13SFFFFN2N2C3C3C3C3C3C3/rB:;;;;s1;s1;s6;s7s8;s2s8;s3s9;s4s10;s5s11s12;/rC:;;;;;;;;;;;;; 0.000000 4.450966 0.000000 4.450905 5.524500 0.000000 6.010627 2.746908 4.754677 0.000000 6.010484 4.754540 2.746875 2.726201 0.000000 1.534137 2.984598 4.723550 4.917288 5.549149 0.000000 1.534040 4.723411 2.984565 5.549149 4.917089 2.426200 0.000000 2.417253 2.374534 3.656193 3.601858 4.097149 1.467603 2.355385 0.000000 2.417195 3.656098 2.374622 4.097235 3.601760 2.355443 1.467510 1.399000 0.000000 3.768117 1.337601 4.186901 2.366400 3.656072 2.558158 3.668295 1.380382 2.427238 0.000000 3.768041 4.186800 1.337703 3.656137 2.366300 3.668365 2.558058 2.427238 1.380382 2.849200 0.000000 4.739384 2.380246 3.667595 1.340229 2.374393 3.782040 4.209760 2.372905 2.757200 1.397971 2.443239 0.000000 4.739369 3.667594 2.380247 2.374529 1.340093 4.209895 3.781928 2.757251 2.372906 2.443326 1.397919 1.409300 0.000000 1.0659797 0.6237566 0.3935004 -14.06214 -14.06213 -10.05034 -10.05003 -10.04695 -10.04692 -10.00652 -10.00618 -7.83657 -5.85824 -5.84985 -5.84899 -1.19647 -1.18718 -1.17863 -1.17422 -1.03896 -0.86844 -0.86466 -0.76476 -0.74995 -0.65380 -0.63893 -0.59732 -0.56407 -0.54638 -0.53516 -0.52156 -0.49672 -0.49537 -0.49165 -0.45917 -0.45686 -0.43086 -0.42316 -0.39727 -0.39500 -0.39215 -0.37304 -0.35607 -0.34854 -0.32846 -0.31536 -0.27847 -0.26898 -0.24639 -0.14099 -0.07313 -0.06639 -0.04620 -0.01870 0.03884 0.05907 0.06855 0.07170 0.11189 0.14721 0.19128 0.20615 0.20686 0.21644 0.22306 0.22881 0.28334 0.28688 0.31059 0.31618 0.32870 0.33006 0.33009 0.34701 0.35625 0.35722 0.36120 0.37275 0.37845 0.40331 0.44889 0.46323 0.46471 0.48368 0.51299 0.52149 0.53149 0.53578 0.54640 0.58041 0.58298 0.59657 0.66107 0.67709 0.68935 0.77525 0.78862 0.81286 0.82497 0.86013 0.88176 0.91178 0.92303 0.95314 0.96709 1.00265 1.00922 1.03824 1.05699 1.09396 1.11540 1.14447 1.29940 1.36001 1.37030 1.86068 1.87666 1.93994 1.98071 4.95400 5.04374 5.13282 7.21657 22.13238 22.44646 22.45353 22.55981 22.58081 22.71955 31.44653 31.48707 52.92772 52.92950 52.95840 52.97764 191.45520 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 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-0.09218 -0.30950 -0.17234 0.00239 0.00014 -0.00124 0.00004 -0.00349 0.40611 0.00010 -0.00007 -0.00037 -0.32711 0.00021 0.00025 -0.00086 0.00045 -0.32406 0.62488 -0.00081 -0.00142 -0.00102 -0.00077 0.00051 0.00088 0.01762 -0.67408 1.44378 -0.00158 -0.00206 -0.00116 0.00038 -0.00102 0.08531 1.76756 0.00110 -0.00178 -0.11567 0.00118 1.14805 -0.00132 0.00097 0.00001 0.00038 -0.00077 0.00003 0.00042 -0.25378 0.00124 -0.00060 -0.31419 -0.00313 -0.49921 0.00243 0.00043 -0.00037 0.00029 -0.00706 2.16130 0.00762 0.00172 -0.00131 -0.00160 -0.00129 0.00104 -0.00213 -0.00289 0.00002 0.00220 -0.00261 -0.01093 0.00003 -0.00001 0.00006 0.00008 -0.00009 0.00009 0.00001 0.00003 -0.00004 0.00003 0.00002 -0.00030 -0.00001 -0.00020 -0.00028 0.00001 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74115 1.22718 0.97872 1.00566 1.16196 0.71515 1.80499 1.79163 1.80140 0.20741 0.21149 0.20892 0.81437 0.61912 0.76046 0.33700 0.11327 0.62092 1.13096 0.86130 1.02988 0.90857 1.43929 1.09735 1.39600 0.47367 0.29847 0.48168 1.13096 0.86130 1.02988 0.90859 1.43928 1.09730 1.39601 0.47369 0.29852 0.48170 1.13096 0.86130 1.02949 0.91048 1.18031 1.35277 1.39924 0.34259 0.43203 0.48548 1.13096 0.86130 1.02948 0.91046 1.18034 1.35281 1.39923 0.34253 0.43201 0.48545 1.15991 0.82999 0.89421 0.94269 0.87720 1.11160 0.91120 0.12928 0.25694 0.36183 1.15991 0.82999 0.89419 0.94262 0.87726 1.11169 0.91122 0.12923 0.25695 0.36181 1.17426 0.81396 0.75792 0.36464 0.85863 0.91372 0.85812 -0.02776 -0.01475 0.23117 1.17426 0.81396 0.75793 0.36455 0.85865 0.91373 0.85813 -0.02782 -0.01483 0.23115 1.17425 0.81404 0.77085 0.24121 0.96054 0.72308 0.89539 0.08411 0.02533 0.17207 1.17425 0.81404 0.77084 0.24127 0.96055 0.72304 0.89541 0.08405 0.02533 0.17208 1.17428 0.81408 0.77213 0.27497 0.77312 0.89521 0.90007 0.04128 0.07525 0.21191 1.17428 0.81408 0.77214 0.27481 0.77319 0.89523 0.90007 0.04125 0.07527 0.21188 -1.2613 0.0001 0.0006 1.2613 -77.4059 -91.3935 -73.9270 -0.0001 -0.0004 0.0000 3.5029 -10.4847 6.9818 -0.0001 -0.0004 0.0000 37.4795 -0.0113 -0.0073 38.4128 0.0041 -0.0050 25.0189 -0.0018 0.0079 -0.0037 -1737.9696 -1023.7638 -69.1058 0.0044 0.0075 0.0077 0.0157 0.0160 0.0011 -510.3638 -299.3306 -163.8263 -0.0189 0.0117 0.0026 0 0 0 0 0 0 0 0 0 0 0 0 0 208.1362127999999 AuxInfo=1/0/N:12,13,10,11,8,9,4,5,2,3,6,7,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,12.2/rA:13SFFFFN2N2C3C3C3C3C3C3/rB:;;;;s1;s1;s6;s7s8;s2s8;s3s9;s4s10;s5s11s12;/rC:;;;;;;;;;;;;; 0.000000 4.638914 0.000000 4.638894 5.660781 0.000000 6.213344 2.800745 4.825952 0.000000 6.213338 4.825955 2.800744 2.728538 0.000000 1.774341 2.916029 4.852854 4.886316 5.579324 0.000000 1.774309 4.852852 2.916035 5.579323 4.886322 2.658102 0.000000 2.514787 2.445586 3.792226 3.711420 4.221795 1.360510 2.407356 0.000000 2.514778 3.792226 2.445585 4.221792 3.711420 2.407360 1.360512 1.483910 0.000000 3.928347 1.384830 4.276198 2.410465 3.701338 2.479849 3.719617 1.434327 2.519525 0.000000 3.928337 4.276202 1.384827 3.701338 2.410465 3.719621 2.479855 2.519529 1.434328 2.891498 0.000000 4.887916 2.406886 3.735730 1.385642 2.419594 3.709108 4.194086 2.431700 2.837761 1.386361 2.468078 0.000000 4.887908 3.735730 2.406883 2.419594 1.385646 4.194083 3.709109 2.837760 2.431696 2.468075 1.386359 1.441954 0.000000 1.0098719 0.5972267 0.3752865 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= 133 134 134 134 134 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 3403 NPrTT= 18038 LenC2= 3059 LenP2D= 10814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.32D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 133 133 133 133 133 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1134.38089863735 -1134.44738787704 -0.066489239689 -1134.54470277429 -0.097314897248 -1134.53675793526 0.007944839028 -1134.55159724692 -0.014839311661 -1134.55190853687 -0.000311289948 -1134.55192940648 -0.000020869609 -1134.55193025976 -0.000000853276 -1134.55196558823 -0.000035328479 -1134.55196536193 0.000000226305 -1134.55196547210 -0.000000110166 -1134.55196572571 -0.000000253616 -1134.55196578797 -0.000000062255 -1134.55196578808 -0.000000000110 -1134.55196578810 -0.000000000020 -1134.55196578810 0.000000000002 -1134.55196579 16 1.131922335803e+03 -4.472936114237e+03 1.310931571056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418816. IVT= 77640 IEndB= 77640 NGot= 2818572288 MDV= 2772496213 LenX= 2772496213 LenY= 2772476728 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.96224171e-01 2.18289731e-05 2.52268806e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 16 9 9 9 9 7 7 6 6 6 6 6 6 -0.182921889 -0.000064059 0.000004367 0.002209437 -0.037343622 -0.000008900 0.002203338 0.037260157 0.000038900 0.034708554 -0.017074854 0.000015831 0.034807279 0.017138210 -0.000040318 0.128237234 -0.114512092 -0.000011662 0.128277958 0.114583051 -0.000011025 -0.062433999 -0.029743178 0.000035833 -0.062399092 0.029743425 0.000021322 0.015305414 0.017090041 -0.000016694 0.015276187 -0.016986433 -0.000106326 -0.026609495 0.001831668 -0.000025914 -0.026660928 -0.001922315 0.000104587 0.182921889 0.053212683 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1134.62913214720 -1134.62915134029 -0.000019193093 -1134.62915040741 0.000000932881 -1134.62916411288 -0.000013705475 -1134.62916476817 -0.000000655283 -1134.62916478834 -0.000000020176 -1134.62916480506 -0.000000016720 -1134.62916480974 -0.000000004676 -1134.62916480981 -0.000000000076 -1134.62916480983 -0.000000000020 -1134.62916480986 -0.000000000024 -1134.62916481 11 1.130520899069e+03 -4.421095482423e+03 1.286093976216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418816. IVT= 77640 IEndB= 77640 NGot= 2818572288 MDV= 2772496213 LenX= 2772496213 LenY= 2772476728 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= 9591 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 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 -88.211038 -24.334239 -24.334238 -24.328123 -24.328121 -14.089041 -14.089036 -10.060967 -10.060742 -10.055841 -10.055816 -10.020445 -10.020303 -7.809624 -5.833158 -5.826503 -5.821010 -1.176725 -1.167400 -1.159481 -1.155788 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10 11 12 13 S F F F F N N C C C C C C 0.582247 -0.132228 -0.132226 -0.137795 -0.137798 -0.366980 -0.366994 0.095372 0.095389 0.143478 0.143475 0.107028 0.107031 0.00000 -5.73949280e-01 1.58163247e-05 -1.37433999e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4588 0.0000 -0.0003 1.4588 -78.4403 -91.6926 -75.1460 -0.0002 0.0015 0.0002 3.3193 -9.9330 6.6137 -0.0002 0.0015 0.0002 39.6435 -0.0066 0.0056 35.9938 -0.0017 -0.0024 28.8364 -0.0019 0.0011 0.0002 -1820.4921 -1087.6921 -71.4776 0.0020 0.0093 0.0048 0.0048 -0.0116 0.0041 -524.4541 -323.1117 -173.4297 0.0023 -0.0014 0.0014 0 -1134.6291648 8.372E-9 4.335E-4 2.4678497,-7.3849389,4.9170892,-0.0001382,0.0011415,0.0001185 C01 [X(C6F4N2S1)] -0.5739493 0.0000158 -0.0001374 @ -0.001108599 -0.000005258 0.000018706 0.000111618 0.000115351 -0.000000815 0.000111706 -0.000113288 -0.000000332 -0.000160983 0.000088353 -0.000000985 -0.000162888 -0.000089230 -0.000001904 0.000320596 -0.000591224 -0.000015423 0.000327844 0.000595155 -0.000011869 0.000080035 0.001412364 0.000002341 0.000078880 -0.001410652 -0.000002630 -0.000131158 -0.000529815 0.000007111 -0.000133843 0.000527698 -0.000000563 0.000331059 -0.000355097 -0.000003675 0.000335732 0.000355643 0.000010037 208.1362127999999 AuxInfo=1/0/N:12,13,10,11,8,9,4,5,2,3,6,7,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,12.2/rA:13SFFFFN2N2C3C3C3C3C3C3/rB:;;;;s1;s1;s6;s7s8;s2s8;s3s9;s4s10;s5s11s12;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000144722 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C6F4N2S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.1362127999999 0 1 AuxInfo=1/0/N:12,13,10,11,8,9,4,5,2,3,6,7,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,12.2/rA:13SFFFFN2N2C3C3C3C3C3C3/rB:;;;;s1;s1;s6;s7s8;s2s8;s3s9;s4s10;s5s11s12;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7216.inp" -scrdir="/scratch/" chk=000144722-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 000144722 1 2 3 4 5 6 7 8 9 10 11 12 13 32 19 19 19 19 14 14 12 12 12 12 12 12 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 0 1 1 1 1 2 2 0 0 0 0 0 0 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| 0.001412 0.000433 0.003506 0.000855 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -6.594434e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 869.8513901018 138 324 138 51 51 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 208.1362127999999 AuxInfo=1/0/N:12,13,10,11,8,9,4,5,2,3,6,7,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,12.2/rA:13SFFFFN2N2C3C3C3C3C3C3/rB:;;;;s1;s1;s6;s7s8;s2s8;s3s9;s4s10;s5s11s12;/rC:;;;;;;;;;;;;; 0.000000 4.638915 0.000000 4.638895 5.660782 0.000000 6.213344 2.800744 4.825952 0.000000 6.213338 4.825955 2.800744 2.728538 0.000000 1.774341 2.916029 4.852855 4.886316 5.579324 0.000000 1.774309 4.852852 2.916036 5.579323 4.886322 2.658103 0.000000 2.514787 2.445587 3.792226 3.711420 4.221795 1.360510 2.407356 0.000000 2.514779 3.792226 2.445586 4.221792 3.711420 2.407360 1.360512 1.483909 0.000000 3.928347 1.384831 4.276199 2.410464 3.701338 2.479849 3.719617 1.434327 2.519525 0.000000 3.928337 4.276202 1.384827 3.701338 2.410465 3.719622 2.479855 2.519529 1.434329 2.891498 0.000000 4.887916 2.406886 3.735730 1.385642 2.419594 3.709108 4.194086 2.431700 2.837761 1.386361 2.468077 0.000000 4.887909 3.735731 2.406883 2.419594 1.385646 4.194084 3.709109 2.837761 2.431697 2.468075 1.386359 1.441954 0.000000 C6F4N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 208.1362127999999 AuxInfo=1/0/N:12,13,10,11,8,9,4,5,2,3,6,7,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,12.2/rA:13SFFFFN2N2C3C3C3C3C3C3/rB:;;;;s1;s1;s6;s7s8;s2s8;s3s9;s4s10;s5s11s12;/rC:;;;;;;;;;;;;; 1.0098717 0.5972267 0.3752865 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= 3403 NPrTT= 18038 LenC2= 3059 LenP2D= 10814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.32D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 132 132 132 132 132 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1134.46014975806 -1134.52072005928 -0.060570301228 -1134.62244526272 -0.101725203434 -1134.60918426666 0.013260996055 -1134.62594359750 -0.016759330834 -1134.62890355329 -0.002959955789 -1134.62905359556 -0.000150042274 -1134.62905925091 -0.000005655354 -1134.62905939688 -0.000000145961 -1134.62906029609 -0.000000899217 -1134.62916465101 -0.000104354916 -1134.62916470644 -0.000000055436 -1134.62916461635 0.000000090094 -1134.62916472606 -0.000000109706 -1134.62916480987 -0.000000083818 -1134.62916481326 -0.000000003389 -1134.62916481330 -0.000000000033 -1134.62916481330 -0.000000000009 -1134.62916481334 -0.000000000032 -1134.62916481 19 1.130520895863e+03 -4.421095378441e+03 1.286093927664e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418760. IVT= 77584 IEndB= 77584 NGot= 939524096 MDV= 893448077 LenX= 893448077 LenY= 893428592 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= 9591 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47345461. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 1.06D-14 2.38D-09 XBig12= 6.07D+02 2.03D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.06D-14 2.38D-09 XBig12= 4.80D+02 7.84D+00. 39 vectors produced by pass 2 Test12= 1.06D-14 2.38D-09 XBig12= 1.33D+00 2.44D-01. 39 vectors produced by pass 3 Test12= 1.06D-14 2.38D-09 XBig12= 5.46D-03 1.71D-02. 39 vectors produced by pass 4 Test12= 1.06D-14 2.38D-09 XBig12= 1.26D-05 7.53D-04. 20 vectors produced by pass 5 Test12= 1.06D-14 2.38D-09 XBig12= 3.94D-09 1.13D-05. 4 vectors produced by pass 6 Test12= 1.06D-14 2.38D-09 XBig12= 1.41D-12 1.90D-07. 1 vectors produced by pass 7 Test12= 1.06D-14 2.38D-09 XBig12= 2.23D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 220 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.072 0.000 104.060 -0.002 0.000 36.869 395.183 -0.002 313.744 -0.008 0.000 54.745 (Enter /mnt/data/applications/G09/g09/l716.exe) PT401.400S 2017-07-22T01:11:40.000+02:00 -88.21104 -24.33424 -24.33424 -24.32812 -24.32812 -14.08904 -14.08904 -10.06097 -10.06074 -10.05584 -10.05582 -10.02045 -10.02030 -7.80962 -5.83316 -5.82650 -5.82101 -1.17672 -1.16740 -1.15948 -1.15579 -0.97163 -0.86587 -0.85112 -0.75029 -0.74718 -0.65638 -0.62256 -0.60690 -0.55585 -0.53556 -0.53270 -0.51392 -0.48861 -0.48579 -0.47777 -0.44694 -0.43875 -0.41417 -0.41078 -0.39780 -0.38921 -0.38870 -0.37444 -0.36209 -0.33268 -0.33164 -0.32340 -0.29110 -0.28380 -0.25098 -0.16657 -0.09244 -0.07822 -0.07521 -0.07289 -0.04300 -0.00153 0.05249 0.06108 0.07047 0.15194 0.16776 0.20429 0.20788 0.20834 0.21944 0.23120 0.28208 0.28691 0.29314 0.31361 0.32270 0.32647 0.32742 0.34035 0.35377 0.35629 0.35854 0.35972 0.36644 0.38884 0.43288 0.44095 0.47805 0.48072 0.48185 0.49802 0.51081 0.52975 0.53154 0.54775 0.57363 0.60703 0.67100 0.69770 0.71273 0.75627 0.78398 0.81842 0.82208 0.85544 0.87315 0.90062 0.91621 0.93812 0.96380 0.99702 1.01474 1.02320 1.05922 1.08626 1.10816 1.11550 1.31417 1.31531 1.33914 1.84372 1.86817 1.92110 1.95531 4.98518 5.03810 5.07961 7.20047 22.12496 22.42789 22.47069 22.53795 22.56220 22.66668 31.43151 31.45257 52.91518 52.92496 52.94924 52.96481 191.42013 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S F F F F N N C C C C C C 0.582247 -0.132228 -0.132226 -0.137795 -0.137798 -0.366979 -0.366994 0.095372 0.095389 0.143478 0.143475 0.107028 0.107031 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S F F F F N N C C C C C C 0.582247 -0.132228 -0.132226 -0.137795 -0.137798 -0.366979 -0.366994 0.095372 0.095389 0.143478 0.143475 0.107028 0.107031 0.00000 5.73946104e-01 -1.42315385e-05 -1.37580510e-04 1.50071742e+02 -9.57230328e-05 1.04060491e+02 -2.18178980e-03 3.20860532e-04 3.68691962e+01 -11.0193 -1.6614 0.0009 0.0021 0.0023 4.2580 97.0949 123.6681 164.8559 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 97.0937 123.6666 164.8556 191.3330 219.2033 261.3728 273.4250 279.4323 340.6456 384.2093 398.8610 426.1404 450.8725 468.4929 530.5496 630.2791 632.6670 655.7232 667.7034 711.0384 725.8796 767.8245 945.5320 974.4073 1107.5552 1134.2844 1261.3641 1313.0435 1362.9442 1456.7689 1472.8320 1557.2224 1635.1082 19.1190 16.9731 15.1947 15.5688 19.4584 18.8835 18.5844 18.2295 13.9153 17.7132 12.5455 14.8802 13.6489 18.4261 16.4356 12.1652 15.5952 12.1996 17.1119 14.1167 12.0901 12.6260 13.9814 13.5786 13.1849 13.2016 12.4281 12.5876 12.4054 12.1411 12.2900 12.1295 12.0430 0.1062 0.1529 0.2433 0.3358 0.5509 0.7601 0.8186 0.8386 0.9514 1.5406 1.1759 1.5921 1.6348 2.3828 2.7258 2.8473 3.6778 3.0905 4.4949 4.2050 3.7533 4.3857 7.3647 7.5960 9.5293 10.0074 11.6503 12.7865 13.5774 15.1806 15.7076 17.3298 18.9705 0.0286 0.0000 0.6055 0.0000 1.8891 0.3388 1.7341 0.5261 7.3944 0.9714 0.0000 2.1603 9.0951 0.6207 0.9882 0.0739 6.0852 0.0000 6.6653 26.2664 0.0000 4.7875 106.2683 81.9097 0.0624 7.3435 1.2701 115.7502 159.6418 70.0787 108.5976 6.8057 31.5540 16 9 9 9 9 7 7 6 6 6 6 6 6 0.00 0.00 0.31 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 0.36 0.00 0.00 0.36 0.00 0.00 0.06 0.00 0.00 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