Gaussian 09 GINC-KIMIK2033 CBGUSER 000298207 EM64L-G09RevD.01 20-Apr-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 157.07280959999997 0 1 AuxInfo=1/0/N:11,10,9,8,7,6,3,2,1,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16FFFNNC3C3C3C3C3C3HHHHH/rB:;;;s4;s4;s1s6;s2s6;s3s7;s8;s9s10;s10;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26327.inp" -scrdir="/scratch/" chk=000298207.chk nprocshared=4 mem=7GB #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 000298207 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 19 19 14 14 12 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 2 2 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 6 6 7 8 9 10 10 11 7 8 9 5 6 14 15 16 7 8 9 10 11 11 12 13 1.3324 1.3355 1.3308 1.4282 1.4282 1.0372 1.0253 1.029 1.4123 1.4211 1.4038 1.3933 1.3947 1.3984 1.0927 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 15 4 4 7 1 1 6 2 2 6 3 3 7 8 8 11 9 9 10 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 14 14 15 16 16 7 8 8 6 9 9 6 10 10 7 11 11 11 12 12 10 13 13 119.488 106.7178 113.4636 113.5332 107.8826 106.8199 123.0257 121.4689 115.0924 120.7964 117.9756 121.2262 118.7425 117.2963 123.9613 118.8833 119.1245 121.9918 119.4489 120.4907 120.0591 118.2717 121.0839 120.6444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 14 14 5 5 14 14 4 4 8 8 4 4 7 7 1 1 6 6 2 2 6 6 3 3 7 7 8 8 12 12 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 16 15 16 7 8 7 8 1 9 1 9 2 10 2 10 3 11 3 11 11 12 11 12 10 13 10 13 9 13 9 13 20.5302 -97.6439 -109.8199 132.0059 47.3112 -140.4298 174.5914 -13.1495 -6.8571 172.6468 -179.5691 -0.0652 8.0089 -172.0092 -179.1546 0.8273 -0.7592 179.0087 179.7234 -0.5087 178.9726 -0.6132 -1.0096 179.4047 -179.8873 0.1892 0.3453 -179.5782 0.3855 -179.6905 179.9731 -0.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 16 16 16 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= 2926 NPrTT= 15471 LenC2= 2770 LenP2D= 10098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.58D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00737 0.01125 0.01730 0.01885 0.01973 0.02014 0.02069 0.02099 0.02132 0.02139 0.02152 0.04167 0.15449 0.15985 0.16019 0.16040 0.16894 0.22466 0.22580 0.24192 0.24732 0.24988 0.25063 0.25459 0.30803 0.34509 0.34765 0.37834 0.40128 0.41514 0.41651 0.42384 0.43064 0.43572 0.45324 0.46104 0.47152 0.49129 0.50078 0.58800 0.59155 RFO step: Lambda=-4.51046332D-08. 1 2 0.00061918 0.00000075 0.00000076 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.66140 2.67853 2.64803 2.66705 2.63178 1.92614 1.94087 1.94000 2.68586 2.69859 2.66294 2.63490 2.64984 2.67655 2.06514 2.06287 2.21364 2.01514 2.05310 1.97080 1.96892 1.96174 2.20146 2.07990 2.00182 2.10126 2.06497 2.11695 2.01781 2.08922 2.17616 2.05863 2.09014 2.13441 2.07885 2.08601 2.11832 2.05818 2.09600 2.12901 1.08619 -1.16185 -1.99883 2.03632 0.05725 -3.08897 3.14119 -0.00504 0.00207 3.14027 -3.13507 0.00313 0.00339 -3.13919 3.14087 -0.00171 -0.00418 3.13583 3.14073 -0.00244 3.14003 0.00004 -0.00054 -3.14053 3.14002 -0.00146 0.00003 -3.14144 0.00140 -3.14031 3.14137 -0.00034 -0.00002 0.00004 -0.00001 0.00002 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00006 0.00005 0.00001 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 -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 0.00006 0.00016 0.00005 0.00016 -0.00005 -0.00001 0.00005 0.00002 0.00004 -0.00007 -0.00007 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00004 -0.00003 0.00004 -0.00007 0.00011 -0.00009 -0.00001 0.00013 -0.00011 -0.00005 0.00002 0.00003 -0.00003 -0.00010 0.00013 0.00002 -0.00006 0.00004 -0.00005 0.00001 0.00004 -0.00004 0.00001 0.00003 0.00208 0.00216 0.00053 0.00062 -0.00029 -0.00027 0.00129 0.00131 0.00025 0.00023 0.00023 0.00021 -0.00010 -0.00015 -0.00008 -0.00013 -0.00009 -0.00016 -0.00007 -0.00014 -0.00008 0.00002 -0.00004 0.00007 -0.00010 -0.00009 -0.00003 -0.00002 0.00012 0.00010 0.00001 0.00000 -0.00006 0.00001 -0.00003 -0.00008 0.00010 0.00004 -0.00005 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00013 0.00012 0.00010 0.00001 0.00002 0.00009 -0.00017 0.00011 0.00006 -0.00008 0.00006 0.00002 0.00004 0.00004 -0.00007 0.00003 0.00004 -0.00007 0.00001 -0.00003 0.00001 0.00006 -0.00006 0.00000 0.00071 0.00055 -0.00126 -0.00143 -0.00104 -0.00073 0.00097 0.00128 0.00034 0.00026 0.00004 -0.00004 -0.00042 -0.00025 -0.00014 0.00003 -0.00010 -0.00006 -0.00002 0.00002 0.00018 0.00012 0.00000 -0.00006 0.00005 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00004 0.00007 -0.00001 0.00016 0.00002 0.00009 0.00005 0.00003 0.00000 0.00001 0.00004 -0.00006 -0.00005 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00009 0.00009 0.00015 -0.00005 0.00014 0.00000 -0.00018 0.00024 -0.00005 -0.00013 0.00008 0.00005 0.00001 -0.00007 0.00006 0.00005 -0.00002 -0.00003 -0.00004 -0.00002 0.00005 0.00001 -0.00004 0.00003 0.00279 0.00271 -0.00073 -0.00081 -0.00133 -0.00099 0.00226 0.00259 0.00059 0.00049 0.00027 0.00017 -0.00052 -0.00039 -0.00022 -0.00010 -0.00019 -0.00022 -0.00009 -0.00012 0.00010 0.00014 -0.00003 0.00001 -0.00005 -0.00007 -0.00002 -0.00004 0.00009 0.00012 0.00005 0.00007 2.66140 2.67870 2.64805 2.66714 2.63183 1.92617 1.94088 1.94001 2.68590 2.69854 2.66289 2.63492 2.64987 2.67654 2.06513 2.06287 2.21355 2.01523 2.05326 1.97075 1.96905 1.96174 2.20127 2.08014 2.00176 2.10113 2.06505 2.11700 2.01782 2.08915 2.17621 2.05868 2.09012 2.13439 2.07881 2.08600 2.11837 2.05819 2.09596 2.12903 1.08897 -1.15914 -1.99957 2.03551 0.05592 -3.08997 -3.13974 -0.00245 0.00266 3.14076 -3.13480 0.00330 0.00287 -3.13958 3.14064 -0.00181 -0.00437 3.13561 3.14065 -0.00256 3.14013 0.00018 -0.00057 -3.14052 3.13997 -0.00153 0.00001 -3.14149 0.00150 -3.14019 3.14141 -0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000016 0.003434 0.000619 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.324261e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 4 4 5 5 6 6 7 8 9 10 10 11 7 8 9 5 6 14 15 16 7 8 9 10 11 11 12 13 1.4084 1.4174 1.4013 1.4113 1.3927 1.0193 1.0271 1.0266 1.4213 1.428 1.4092 1.3943 1.4022 1.4164 1.0928 1.0916 -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 5 5 6 4 4 15 4 4 7 1 1 6 2 2 6 3 3 7 8 8 11 9 9 10 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 14 14 15 16 16 7 8 8 6 9 9 6 10 10 7 11 11 11 12 12 10 13 13 126.832 115.4589 117.6342 112.9185 112.8107 112.3994 126.1342 119.1696 114.6958 120.3934 118.3139 121.2924 115.6121 119.7033 124.6845 117.9505 119.7565 122.2929 119.1093 119.5198 121.3709 117.9248 120.0921 121.9831 -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 = 0.0|-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 6 6 14 14 5 5 14 14 4 4 8 8 4 4 7 7 1 1 6 6 2 2 6 6 3 3 7 7 8 8 12 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 15 16 15 16 7 8 7 8 1 9 1 9 2 10 2 10 3 11 3 11 11 12 11 12 10 13 10 13 9 13 9 62.2339 -66.569 -114.5246 116.6725 3.2802 -176.9852 -180.0233 -0.2888 0.1184 179.9241 -179.6265 0.1792 0.1944 -179.8621 179.9584 -0.0981 -0.2395 179.6699 179.9508 -0.1397 179.9106 0.0022 -0.0307 -179.9391 179.9097 -0.0836 0.0019 -179.9915 0.0805 -179.9263 179.9871 -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 0 157.07280959999997 AuxInfo=1/0/N:11,10,9,8,7,6,3,2,1,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16FFFNNC3C3C3C3C3C3HHHHH/rB:;;;s4;s4;s1s6;s2s6;s3s7;s8;s9s10;s10;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 4.751134 0.000000 2.671749 5.409841 0.000000 2.876814 2.814246 4.849585 0.000000 2.887088 4.045594 5.288187 1.428245 0.000000 2.386817 2.372412 3.654154 1.428243 2.467385 0.000000 1.332414 3.617954 2.355125 2.496651 3.060625 1.412321 0.000000 3.631377 1.335489 4.074878 2.485669 3.686865 1.421104 2.390918 0.000000 2.345412 4.079075 1.330806 3.774141 4.436851 2.453795 1.403836 2.744122 0.000000 4.132114 2.330549 3.612208 3.779007 4.901114 2.484560 2.801158 1.393302 2.397614 0.000000 3.637035 3.610414 2.350122 4.297072 5.216400 2.875058 2.447584 2.410979 1.394725 1.398439 0.000000 5.224841 2.571937 4.507083 4.645817 5.821923 3.465857 3.893792 2.163429 3.394138 1.092743 2.163465 0.000000 4.513399 4.495093 2.615451 5.386850 6.287779 3.965489 3.436770 3.405058 2.169052 2.167778 1.090454 2.501612 0.000000 3.893926 2.407292 5.699587 1.037166 1.991941 2.072491 3.371572 2.607818 4.526000 3.998907 4.799531 4.682840 5.872184 0.000000 2.667818 4.302735 4.923838 2.064072 1.025261 2.587530 2.900213 3.785351 4.174170 4.846818 5.014326 5.792855 6.037655 2.658155 0.000000 2.689817 4.799788 5.306725 2.000334 1.029014 2.969448 3.237713 4.314467 4.632812 5.449097 5.589578 6.430309 6.636778 2.723928 1.649422 0.000000 1.3881912 1.0792399 0.6157695 -10.01005 -10.00555 -10.00459 -9.97807 -9.93057 -9.92810 -1.16985 -1.15932 -1.15243 -0.92369 -0.81806 -0.75318 -0.70450 -0.68309 -0.60019 -0.59047 -0.53271 -0.51296 -0.50759 -0.48240 -0.46848 -0.46169 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6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13092 0.86136 1.02414 0.90731 1.42862 1.12202 1.39656 0.48265 0.31328 0.48864 1.13091 0.86138 1.02259 0.90972 1.26247 1.29207 1.39497 0.39200 0.41248 0.49139 1.13092 0.86135 1.02509 0.90674 1.23991 1.31223 1.39454 0.38012 0.41415 0.48966 1.15933 0.83098 0.83523 0.78884 0.93405 0.91017 1.18920 0.13279 0.11935 0.46677 1.15947 0.83094 0.85821 0.77765 1.19974 0.85935 0.96386 0.51700 0.14217 0.21462 1.17429 0.81411 0.75726 0.33902 0.84839 0.91539 0.84725 -0.02757 0.04331 0.23814 1.17427 0.81406 0.77072 0.25256 0.95622 0.70693 0.90877 0.06379 0.04172 0.20597 1.17433 0.81397 0.77466 0.27424 0.82443 0.83878 0.88929 -0.01836 0.01784 0.19042 1.17433 0.81402 0.77723 0.25920 0.80160 0.87782 0.87895 0.02481 -0.01678 0.19598 1.17430 0.81416 0.74910 0.53203 0.90214 0.94923 0.79710 0.00736 0.15139 0.24676 1.17429 0.81420 0.74739 0.52146 0.94877 0.89654 0.80806 0.14555 0.01811 0.25091 0.50916 0.22963 0.50954 0.22502 0.49134 0.19297 0.50457 0.20913 0.50242 0.19610 -0.3376 -0.8912 0.7585 1.2180 -65.4358 -59.3668 -62.4488 6.1808 -0.8293 1.1993 -3.0187 3.0503 -0.0317 6.1808 -0.8293 1.1993 -43.1760 5.3092 4.1823 -9.5249 -16.3933 -3.8065 -8.4643 5.8013 2.7002 -2.3086 -1126.3175 -743.4864 -86.8882 -58.8704 -82.2557 22.5788 23.0403 -46.9724 23.5806 -305.4449 -202.7159 -145.5904 -4.3290 -26.5691 -16.9489 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.07280959999997 AuxInfo=1/0/N:11,10,9,8,7,6,3,2,1,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16FFFNNC3C3C3C3C3C3HHHHH/rB:;;;s4;s4;s1s6;s2s6;s3s7;s8;s9s10;s10;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 4.860971 0.000000 2.733947 5.569497 0.000000 2.956433 2.720250 4.916951 0.000000 2.838194 4.119235 5.350271 1.411342 0.000000 2.455398 2.407969 3.725254 1.392680 2.507592 0.000000 1.408354 3.680081 2.408399 2.508796 3.077589 1.421294 0.000000 3.710345 1.417418 4.152441 2.432592 3.775839 1.428035 2.399029 0.000000 2.419051 4.168707 1.401279 3.777751 4.482559 2.467062 1.409165 2.751439 0.000000 4.226282 2.431425 3.703243 3.740796 4.998411 2.499921 2.819025 1.394331 2.415072 0.000000 3.724180 3.722142 2.424930 4.286757 5.300879 2.896684 2.462385 2.423164 1.402235 1.416367 0.000000 5.318881 2.649991 4.610445 4.586526 5.918719 3.471882 3.911258 2.154068 3.420179 1.092824 2.193604 0.000000 4.585168 4.624978 2.658991 5.378373 6.372498 3.987989 3.444450 3.426600 2.166305 2.199004 1.091624 2.563474 0.000000 3.970440 2.301625 5.775425 1.019272 2.065805 2.072508 3.393426 2.584456 4.539331 3.978159 4.803576 4.635284 5.879216 0.000000 2.693235 4.631628 5.239635 2.043456 1.027065 2.856078 3.149929 4.161041 4.511843 5.279887 5.436651 6.236894 6.471185 2.743100 0.000000 2.669513 4.671914 5.256887 2.041869 1.026603 2.879412 3.163603 4.200218 4.537924 5.324329 5.475930 6.286345 6.512778 2.752368 1.706560 0.000000 1.3520006 1.0498772 0.5930538 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= 118 118 118 118 118 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2926 NPrTT= 15471 LenC2= 2763 LenP2D= 10032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.59D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -639.783261244749 -639.789115024831 -0.005853780082 -639.885642509028 -0.096527484197 -639.893385893051 -0.007743384023 -639.899266225971 -0.005880332920 -639.900011288926 -0.000745062955 -639.900042885161 -0.000031596235 -639.900045146046 -0.000002260886 -639.899997513598 0.000047632449 -639.899997489236 0.000000024362 -639.899997600410 -0.000000111174 -639.899997629199 -0.000000028789 -639.899997630773 -0.000000001574 -639.899997630811 -0.000000000038 -639.899997630834 -0.000000000023 -639.899997631 15 6.377067953124e+02 -2.747867766301e+03 8.497082511562e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27385687. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32821053e-01 -3.50629738e-01 2.98413877e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 9 9 9 7 7 6 6 6 6 6 6 1 1 1 1 1 0.009723377 0.056797287 -0.008327304 0.050685647 -0.034545139 0.006966824 -0.042012525 0.038813036 -0.007093012 -0.001036136 -0.024417612 0.015537441 -0.000144120 0.023173342 -0.008608999 0.009256305 -0.001488226 -0.008377577 -0.007192246 -0.046108269 0.006834079 -0.035816719 0.027099371 -0.005790000 0.029794896 -0.030771415 0.007034343 -0.002798462 -0.004691838 0.000793770 -0.005072078 -0.003972603 -0.000586362 0.003076617 -0.000506358 0.000611060 -0.002033605 0.002235631 -0.000285938 -0.009050068 0.000675694 -0.007574647 -0.002159347 -0.004133792 0.009519232 0.004778462 0.001840892 -0.000652908 0.056797287 0.019716810 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -639.917680897061 -639.917767917701 -0.000087020640 -639.917768551392 -0.000000633691 -639.917798292657 -0.000029741265 -639.917797886340 0.000000406317 -639.917798494813 -0.000000608474 -639.917798494430 0.000000000383 -639.917798501913 -0.000000007483 -639.917798502258 -0.000000000345 -639.917798502291 -0.000000000033 -639.917798502286 0.000000000004 -639.917798502 11 6.370675998928e+02 -2.729753914877e+03 8.412231237862e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27385047. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 -24.296397 -24.294056 -24.288973 -14.062056 -14.029274 -10.010831 -10.009567 -10.004767 -9.989379 -9.938351 -9.932001 -1.128520 -1.120513 -1.114827 -0.925578 -0.820204 -0.760091 -0.705780 -0.683556 -0.595111 -0.584941 -0.526045 -0.505152 -0.497903 -0.476292 -0.470312 -0.458344 -0.448162 -0.429153 -0.402488 -0.402394 -0.390281 -0.383538 -0.349924 -0.339481 -0.330523 -0.329963 -0.291953 -0.233153 -0.220410 -0.197668 -0.054186 -0.047207 -0.021291 0.024544 0.052008 0.085305 0.087029 0.093030 0.114008 0.136617 0.137543 0.150235 0.185578 0.208292 0.226928 0.245824 0.249171 0.253789 0.315072 0.317322 0.332671 0.338855 0.345103 0.354562 0.367179 0.378053 0.381046 0.384295 0.386921 0.399127 0.449373 0.465692 0.471800 0.483532 0.502619 0.518610 0.534531 0.561163 0.567885 0.591471 0.599322 0.664232 0.713130 0.812163 0.838858 0.848855 0.866310 0.888835 0.899631 0.909086 0.930229 0.934224 0.976279 0.985376 0.986842 1.005977 1.037504 1.049717 1.080612 1.110700 1.149019 1.213427 1.307257 1.354893 1.474204 1.853886 1.923048 1.984765 22.183353 22.490654 22.533846 22.586169 22.611215 22.727319 31.392479 31.482024 52.945500 52.974994 52.999426 37.167920 37.168061 37.167755 22.048238 22.050697 15.956629 15.956771 15.956541 15.955140 15.954906 15.955067 3.593025 3.666697 3.746976 1.987008 1.720470 1.866457 2.006999 1.932619 1.725277 1.992399 2.004110 1.710823 2.488119 1.315853 2.474229 1.847957 1.945858 1.821817 1.976886 2.464300 1.932267 2.835274 3.024653 2.935684 2.242692 2.834989 1.493550 2.013744 1.820593 1.774751 1.781425 1.807866 2.735995 2.501609 1.857596 2.095318 1.733705 2.912807 2.048612 1.573722 1.463810 1.846297 1.222676 2.163629 1.645822 1.247538 1.488802 1.663999 1.347454 1.385798 2.151585 1.724132 1.944399 1.934464 2.367334 1.505950 1.949013 1.444729 2.474972 2.308215 2.310980 2.213057 1.657859 2.117993 2.187141 1.732088 2.459537 2.238491 2.567632 1.942355 2.738340 2.749057 2.397147 2.808831 3.239937 2.918910 2.875826 3.372730 3.057885 3.198939 2.901054 3.112759 2.952641 3.279093 3.132267 2.995346 3.135457 2.924713 3.051163 3.135699 2.613329 3.486622 3.499880 2.803315 3.808016 6.363166 6.433086 6.472114 57.409621 57.405418 57.409085 57.395251 57.393630 57.383449 80.086341 80.055671 135.438155 135.435026 135.430605 6.370675998928D+02 PT722.300S 2018-04-20T20:17:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F F F N N C C C C C C H H H H H -0.155480 -0.169978 -0.154720 -0.366701 -0.523027 0.050416 0.105000 0.220392 0.212831 -0.323577 -0.325289 0.261213 0.265439 0.315689 0.286305 0.301487 0.00000 -10.01083 -10.00957 -10.00477 -9.98938 -9.93835 -9.93200 -1.12852 -1.12051 -1.11483 -0.92558 -0.82020 -0.76009 -0.70578 -0.68356 -0.59511 -0.58494 -0.52604 -0.50515 -0.49790 -0.47629 -0.47031 -0.45834 -0.44816 -0.42915 -0.40249 -0.40239 -0.39028 -0.38354 -0.34992 -0.33948 -0.33052 -0.32996 -0.29195 -0.23315 -0.22041 -0.19767 -0.05419 -0.04721 -0.02129 0.02454 0.05201 0.08530 0.08703 0.09303 0.11401 0.13662 0.13754 0.15023 0.18558 0.20829 0.22693 0.24582 0.24917 0.25379 0.31507 0.31732 0.33267 0.33886 0.34510 0.35456 0.36718 0.37805 0.38105 0.38430 0.38692 0.39913 0.44937 0.46569 0.47180 0.48353 0.50262 0.51861 0.53453 0.56116 0.56789 0.59147 0.59932 0.66423 0.71313 0.81216 0.83886 0.84885 0.86631 0.88883 0.89963 0.90909 0.93023 0.93422 0.97628 0.98538 0.98684 1.00598 1.03750 1.04972 1.08061 1.11070 1.14902 1.21343 1.30726 1.35489 1.47420 1.85389 1.92305 1.98476 22.18335 22.49065 22.53385 22.58617 22.61122 22.72732 31.39248 31.48202 52.94550 52.97499 52.99943 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 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 -24.29640 -24.29406 -24.28897 -14.06206 -14.02927 -10.01083 -10.00957 -10.00477 -9.98938 -9.93835 -9.93200 -1.12852 -1.12051 -1.11483 -0.92558 -0.82020 -0.76009 -0.70578 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-0.16175 0.10995 0.10174 0.01971 -0.09561 -0.16909 0.03338 -0.09530 0.11109 0.11603 -0.00493 0.03515 0.00675 0.10692 0.31328 -0.27834 0.21917 -0.14081 0.29205 0.23125 0.60219 -0.75683 -0.16971 0.31719 -0.10701 -0.11343 0.07467 -0.17640 -0.20793 -0.11983 0.01032 -0.02679 0.55182 0.16581 0.39071 0.02117 -0.02637 -0.04749 0.00726 -0.00215 0.00688 0.00662 0.00131 0.00152 -0.00235 0.01466 0.00027 0.00199 0.00239 -0.00011 0.00005 0.00005 -0.00014 0.00157 0.00006 0.00041 0.00058 -0.00019 0.00024 0.00022 0.00492 0.00232 -0.00229 -0.00481 -0.00460 0.01240 0.00255 -0.01608 0.01866 -0.01148 -0.00413 -0.04263 0.01646 -0.13436 -0.00628 0.03911 0.03836 0.02918 -0.00096 0.01381 0.01458 0.00231 0.00235 0.00141 -0.07111 -0.00636 -0.05979 -0.00064 -0.02235 0.09768 0.06670 0.12159 -0.06385 -0.33554 -0.85565 0.37966 0.20978 -0.00446 0.51526 0.51526 -1.42361 -0.42233 -0.08580 0.51873 -0.04055 -0.20203 0.17922 -0.16811 -0.12630 -0.22665 -0.04207 0.13135 0.17576 0.04353 0.17443 0.05623 0.04255 -0.34227 -0.00228 -0.02500 -0.33611 0.24270 0.46285 -0.03831 0.08382 -0.39535 0.07213 -0.67524 0.17074 1.13292 0.26076 -0.00053 -0.19388 -0.36169 -0.16626 0.33315 -0.43006 0.38008 -0.53332 -0.47788 -0.86428 1.23757 0.34427 -0.85231 0.01467 -0.08115 -0.30959 0.39881 0.21206 0.16493 -0.09605 -0.04997 -0.11274 -0.05681 0.06594 -0.03593 0.11431 0.06481 -0.02014 -0.00415 -0.01667 -0.02252 0.00711 0.00621 -0.07650 0.03459 -0.00269 -0.00983 -0.00429 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13099 0.86132 1.02593 0.92004 1.42366 1.08525 1.40555 0.49141 0.34379 0.50444 1.13098 0.86134 1.02440 0.92195 1.22053 1.29520 1.39993 0.40925 0.44086 0.50746 1.13099 0.86131 1.02764 0.91739 1.22735 1.29043 1.39658 0.40244 0.42816 0.50163 1.15903 0.83138 0.80900 0.72225 0.95345 0.90400 1.25368 0.17052 0.13018 0.48880 1.15932 0.83119 0.84246 0.75105 1.24913 0.82256 0.98225 0.55725 0.11931 0.19698 1.17431 0.81411 0.76251 0.29835 0.85727 0.91648 0.83209 -0.03394 -0.02475 0.22033 1.17434 0.81408 0.76441 0.30899 0.93715 0.67088 0.92697 0.08429 0.02678 0.22531 1.17441 0.81399 0.77040 0.32304 0.79675 0.81606 0.90166 -0.00618 0.00637 0.20513 1.17444 0.81401 0.77539 0.31351 0.78261 0.86168 0.86646 0.01196 -0.04061 0.20159 1.17433 0.81418 0.74992 0.53821 0.89341 0.95258 0.78975 0.00630 0.14281 0.24393 1.17429 0.81424 0.74564 0.53090 0.94155 0.88450 0.81853 0.14223 0.02341 0.26048 0.50808 0.22998 0.50750 0.22527 0.48872 0.17173 0.49821 0.19921 0.49818 0.19730 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F F F N N C C C C C C H H H H H -0.192380 -0.211900 -0.183921 -0.422279 -0.511500 0.183239 0.066797 0.198361 0.238964 -0.305425 -0.335781 0.261943 0.267225 0.339555 0.302584 0.304518 0.00000 2.13607934e-01 -3.52020634e-01 6.53652272e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5429 -0.8947 0.1661 1.0597 -64.5397 -60.4207 -61.3816 8.1562 -0.5872 0.9827 -2.4257 1.6933 0.7324 8.1562 -0.5872 0.9827 -34.8320 3.9822 -4.7151 -8.4246 -15.0351 -4.5079 -2.5144 8.5780 -1.5451 -2.4137 -1153.3114 -784.1237 -76.5642 -50.3758 -71.4606 32.4870 13.7710 -57.4709 9.1254 -320.2403 -190.1354 -145.7329 -1.4639 -22.9313 -7.4153 0 -639.9177985 4.917E-9 2.315E-5 -1.8034405,1.2589314,0.544509,6.0639169,-0.4365879,0.7306081 C01 [X(C6H5F3N2)] 0.2136079 -0.3520206 0.0653652 @ 0.000016405 -0.000026817 -0.000003740 0.000029723 -0.000023091 -0.000004894 0.000005131 -0.000008691 0.000003815 0.000047434 0.000021418 0.000076978 -0.000051125 0.000030957 -0.000010194 -0.000034951 -0.000045879 -0.000036625 -0.000000088 0.000035509 -0.000003500 -0.000019637 0.000029926 0.000011235 -0.000027450 0.000015514 0.000001249 -0.000015004 -0.000008277 -0.000007191 0.000018877 -0.000010451 -0.000003953 0.000007210 -0.000002052 -0.000004681 -0.000000807 -0.000000721 -0.000000271 0.000007270 -0.000015806 -0.000031071 0.000012619 -0.000000218 0.000006476 0.000004397 0.000008678 0.000006365 157.07280959999997 AuxInfo=1/0/N:11,10,9,8,7,6,3,2,1,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16FFFNNC3C3C3C3C3C3HHHHH/rB:;;;s4;s4;s1s6;s2s6;s3s7;s8;s9s10;s10;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000298207 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H5F3N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 157.07280959999997 0 1 AuxInfo=1/0/N:11,10,9,8,7,6,3,2,1,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16FFFNNC3C3C3C3C3C3HHHHH/rB:;;;s4;s4;s1s6;s2s6;s3s7;s8;s9s10;s10;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26945.inp" -scrdir="/scratch/" chk=000298207-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 000298207 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 19 19 14 14 12 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 2 2 0 0 0 0 0 0 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 (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| 0.000086 0.000035 0.116003 0.039057 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.147960e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 611.5453783289 120 284 120 41 41 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.07280959999997 AuxInfo=1/0/N:11,10,9,8,7,6,3,2,1,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16FFFNNC3C3C3C3C3C3HHHHH/rB:;;;s4;s4;s1s6;s2s6;s3s7;s8;s9s10;s10;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 4.860971 0.000000 2.733947 5.569498 0.000000 2.956434 2.720251 4.916952 0.000000 2.838194 4.119235 5.350271 1.411341 0.000000 2.455398 2.407969 3.725254 1.392680 2.507593 0.000000 1.408354 3.680080 2.408399 2.508797 3.077589 1.421294 0.000000 3.710345 1.417417 4.152441 2.432592 3.775839 1.428034 2.399029 0.000000 2.419050 4.168707 1.401279 3.777751 4.482559 2.467061 1.409164 2.751440 0.000000 4.226282 2.431425 3.703244 3.740796 4.998412 2.499920 2.819025 1.394331 2.415072 0.000000 3.724180 3.722141 2.424931 4.286758 5.300879 2.896684 2.462385 2.423164 1.402236 1.416366 0.000000 5.318880 2.649990 4.610445 4.586526 5.918718 3.471881 3.911257 2.154068 3.420180 1.092824 2.193603 0.000000 4.585167 4.624978 2.658992 5.378373 6.372498 3.987988 3.444450 3.426600 2.166306 2.199004 1.091624 2.563474 0.000000 3.970440 2.301625 5.775425 1.019272 2.065805 2.072509 3.393426 2.584456 4.539331 3.978159 4.803576 4.635283 5.879216 0.000000 2.693236 4.631628 5.239635 2.043456 1.027066 2.856079 3.149929 4.161041 4.511843 5.279887 5.436651 6.236894 6.471184 2.743100 0.000000 2.669513 4.671914 5.256887 2.041869 1.026602 2.879412 3.163603 4.200218 4.537924 5.324329 5.475930 6.286344 6.512777 2.752367 1.706561 0.000000 C6H5F3N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.07280959999997 AuxInfo=1/0/N:11,10,9,8,7,6,3,2,1,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16FFFNNC3C3C3C3C3C3HHHHH/rB:;;;s4;s4;s1s6;s2s6;s3s7;s8;s9s10;s10;s11;s4;s5;s5;/rC:;;;;;;;;;;;;;;;; 1.3520006 1.0498771 0.5930538 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= 2926 NPrTT= 15471 LenC2= 2763 LenP2D= 10032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.59D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -639.807298322097 -639.805197325064 0.002100997033 -639.903623772981 -0.098426447917 -639.911624677442 -0.008000904461 -639.916967368426 -0.005342690984 -639.917717987386 -0.000750618960 -639.917764668327 -0.000046680942 -639.917765792331 -0.000001124004 -639.917784694133 -0.000018901802 -639.917784722635 -0.000000028502 -639.917784767443 -0.000000044808 -639.917784800849 -0.000000033406 -639.917784802916 -0.000000002067 -639.917784802928 -0.000000000012 -639.917784802943 -0.000000000015 -639.917784803 15 6.370675964785e+02 -2.729753851171e+03 8.412230915604e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27385243. IVT= 63418 IEndB= 63418 NGot= 939524096 MDV= 913103249 LenX= 913103249 LenY= 913088408 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= 7260 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27375236. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 6.35D-15 1.96D-09 XBig12= 2.65D+02 9.00D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.35D-15 1.96D-09 XBig12= 5.51D+01 1.20D+00. 48 vectors produced by pass 2 Test12= 6.35D-15 1.96D-09 XBig12= 3.96D-01 8.19D-02. 48 vectors produced by pass 3 Test12= 6.35D-15 1.96D-09 XBig12= 3.63D-04 3.37D-03. 42 vectors produced by pass 4 Test12= 6.35D-15 1.96D-09 XBig12= 1.28D-07 4.27D-05. 7 vectors produced by pass 5 Test12= 6.35D-15 1.96D-09 XBig12= 1.03D-11 4.42D-07. 2 vectors produced by pass 6 Test12= 6.35D-15 1.96D-09 XBig12= 2.87D-15 7.01D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 243 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.566 10.029 95.118 0.261 0.029 37.504 221.049 11.462 192.614 1.086 0.326 54.095 (Enter /mnt/data/applications/G09/g09/l716.exe) PT391S 2018-04-20T20:19:17.000+02:00 -24.29640 -24.29406 -24.28897 -14.06205 -14.02927 -10.01083 -10.00957 -10.00477 -9.98938 -9.93835 -9.93200 -1.12852 -1.12051 -1.11483 -0.92558 -0.82021 -0.76009 -0.70578 -0.68356 -0.59511 -0.58494 -0.52605 -0.50515 -0.49790 -0.47629 -0.47031 -0.45834 -0.44816 -0.42915 -0.40249 -0.40239 -0.39028 -0.38354 -0.34992 -0.33948 -0.33052 -0.32996 -0.29195 -0.23315 -0.22041 -0.19767 -0.05419 -0.04721 -0.02129 0.02454 0.05201 0.08530 0.08703 0.09303 0.11401 0.13662 0.13754 0.15024 0.18559 0.20830 0.22690 0.24581 0.24915 0.25379 0.31505 0.31733 0.33267 0.33885 0.34509 0.35456 0.36718 0.37804 0.38105 0.38431 0.38692 0.39912 0.44937 0.46568 0.47181 0.48352 0.50262 0.51861 0.53452 0.56116 0.56789 0.59147 0.59931 0.66424 0.71313 0.81216 0.83885 0.84886 0.86630 0.88883 0.89963 0.90909 0.93023 0.93423 0.97627 0.98538 0.98685 1.00595 1.03750 1.04971 1.08056 1.11073 1.14902 1.21340 1.30728 1.35488 1.47419 1.85389 1.92304 1.98475 22.18335 22.49065 22.53385 22.58617 22.61122 22.72732 31.39248 31.48203 52.94550 52.97499 52.99942 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F F F N N C C C C C C H H H H H -0.192383 -0.211896 -0.183921 -0.422315 -0.511441 0.183278 0.066745 0.198331 0.238967 -0.305405 -0.335775 0.261952 0.267231 0.339558 0.302567 0.304506 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 F F F N N C C C C C C -0.192383 -0.211896 -0.183921 -0.082756 0.095632 0.183278 0.066745 0.198331 0.238967 -0.043453 -0.068544 0.00000 -2.26054932e-01 3.49021958e-01 2.97138430e-02 1.05566294e+02 1.00287489e+01 9.51181045e+01 2.60888804e-01 2.87650315e-02 3.75036350e+01 -28.2793 -8.2833 -4.8667 -0.0009 -0.0006 0.0007 4.0620 137.4778 145.5479 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 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 -25.9789 137.4700 145.5477 190.3482 222.8103 278.6101 294.6430 301.0621 353.6561 367.7294 434.4645 509.1857 509.9319 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