Gaussian 09 GINC-KIMIK2080 CBGUSER 000137545 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 120.107 0 1 AuxInfo=1/0/N:10,9,8,6,4,5,7,2,3,1/E:(5,6)(8,9)/CRV:2.3,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20C3C3C3C3C3C3C3C2C3CHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;s9;s2;s3;s4;s5;s6;s7;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11822.inp" -scrdir="/scratch/" chk=000137545.chk nprocshared=4 mem=3GB #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 000137545 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 9 9 10 10 10 2 3 7 4 11 5 12 6 13 6 14 15 8 16 9 10 17 18 19 20 1.3949 1.3948 1.4543 1.3949 1.0874 1.3949 1.0871 1.3948 1.0861 1.3948 1.0861 1.0861 1.3109 1.0866 1.3018 1.4917 1.0861 1.0944 1.0943 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 1 5 2 2 6 3 3 6 4 4 5 1 1 8 8 8 10 9 9 9 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 10 10 10 3 7 7 4 11 11 5 12 12 6 13 13 6 14 14 5 15 15 8 16 16 10 17 17 18 19 20 19 20 20 119.9944 120.0561 119.9494 120.0038 121.0126 118.9835 120.0018 121.7874 118.2073 119.9988 120.0089 119.9923 120.0014 120.0238 119.9746 119.9998 120.001 119.9991 125.2301 116.6634 117.7542 124.8715 118.262 116.8328 112.0207 109.8945 110.0334 108.0868 108.4366 108.2696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 7 7 8 8 9 9 12 12 -1 -2 180.162 estimate D2E/DX2|estimate D2E/DX2 180.0753 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 3 3 7 7 2 2 7 7 2 2 3 3 1 1 11 11 1 1 12 12 2 2 13 13 3 3 14 14 1 1 16 16 8 8 8 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 2 2 2 2 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 4 11 4 11 5 12 5 12 8 16 8 16 6 13 6 13 6 14 6 14 5 15 5 15 4 15 4 15 10 17 10 17 18 19 20 18 19 20 -0.0101 -179.9142 179.9048 0.0008 0.0101 -179.3004 -179.9049 0.7845 -150.1571 22.8472 29.7579 -157.2378 0.0045 -179.9784 179.9106 -0.0724 -0.0045 -179.8459 179.3304 -0.511 0.001 179.9662 179.984 -0.0508 -0.001 -179.9662 179.8404 -0.1247 -0.0042 -177.8197 -172.945 9.2395 9.011 129.177 -111.6919 -173.1471 -52.9812 66.15 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 120 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3097 LenP2D= 11095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 9.80D-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 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00501 0.01695 0.01870 0.01970 0.02123 0.02154 0.02157 0.02157 0.02157 0.02159 0.02163 0.02178 0.02293 0.03392 0.05622 0.07128 0.07415 0.15242 0.15897 0.15999 0.16000 0.16001 0.16007 0.16042 0.16069 0.16308 0.16510 0.21683 0.22006 0.22012 0.22368 0.23922 0.25002 0.32907 0.34056 0.34296 0.34334 0.34901 0.35126 0.35192 0.35263 0.35271 0.35276 0.35415 0.38477 0.42185 0.42450 0.45483 0.46427 0.46537 0.48924 0.62382 0.65946 RFO step: Lambda=-1.86983347D-07. 1 2 3 0.00119624 0.00000132 0.00000000 0.00000125 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2.68754 2.68986 2.80136 2.66769 2.07378 2.66289 2.07182 2.67178 2.07094 2.67729 2.07141 2.07057 2.52847 2.08232 2.51279 2.87778 2.08271 2.08266 2.09138 2.09177 2.06855 2.07871 2.13592 2.10907 2.08247 2.09165 2.10500 2.07832 2.09987 2.09697 2.09174 2.09448 2.10139 2.09070 2.09109 2.08539 2.09917 2.09863 2.20946 2.01658 2.05714 2.18433 2.07090 2.02795 1.94487 1.92913 1.92978 1.89339 1.89353 1.87104 3.15128 3.13310 -0.00031 3.14092 3.14025 -0.00170 0.00026 -3.14010 -3.14027 0.00256 3.13821 0.00079 -0.00445 3.14132 -0.00004 3.14152 -3.14127 0.00029 0.00015 -3.14121 3.14049 -0.00087 0.00044 -3.14155 -3.14111 0.00008 -0.00050 3.14150 3.14085 -0.00033 1.57645 -1.57671 -1.56417 1.56586 -0.01306 2.09373 -2.12046 3.13390 -1.04250 1.02650 0.00000 0.00005 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00023 -0.00001 0.00015 -0.00001 0.00002 0.00000 0.00004 -0.00005 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00002 0.00003 0.00008 -0.00009 0.00001 -0.00001 -0.00004 0.00003 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 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 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00010 -0.00001 -0.00001 -0.00003 -0.00001 -0.00004 -0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00041 -0.00001 0.00026 0.00010 0.00003 0.00000 0.00013 -0.00014 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00005 0.00005 -0.00010 0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00004 -0.00015 -0.00011 0.00026 0.00007 -0.00013 0.00006 -0.00006 -0.00044 0.00033 -0.00008 0.00017 0.00008 -0.00033 0.00014 0.00002 0.00025 0.00021 0.00043 -0.00003 -0.00009 -0.00022 -0.00028 -0.00028 -0.00002 -0.00009 0.00017 0.00006 -0.00001 -0.00017 -0.00023 -0.00003 0.00006 0.00003 0.00012 -0.00013 -0.00007 -0.00006 -0.00001 0.00011 0.00006 0.00002 -0.00003 0.00105 0.00151 0.00070 0.00116 -0.00243 -0.00286 -0.00284 -0.00267 -0.00311 -0.00308 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00005 0.00001 0.00000 0.00001 0.00004 0.00000 -0.00002 -0.00002 -0.00005 -0.00002 -0.00011 0.00003 -0.00001 0.00001 -0.00007 -0.00003 -0.00001 0.00004 0.00002 0.00004 -0.00006 0.00001 0.00004 -0.00005 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00003 0.00000 0.00003 -0.00019 0.00022 -0.00003 0.00029 -0.00043 0.00014 -0.00002 -0.00002 -0.00003 -0.00011 0.00011 0.00006 0.00069 -0.00077 -0.00007 -0.00003 0.00007 0.00012 0.00010 0.00006 -0.00005 -0.00009 0.00030 0.00073 0.00045 0.00088 0.00004 0.00004 -0.00001 -0.00001 -0.00008 -0.00011 -0.00004 -0.00007 -0.00002 -0.00005 -0.00003 -0.00005 0.00005 0.00007 0.00007 0.00010 -0.00019 -0.00006 -0.00016 -0.00003 -0.00011 -0.00027 -0.00022 -0.00066 -0.00082 -0.00077 -0.00001 0.00012 -0.00005 -0.00001 -0.00002 -0.00006 -0.00003 -0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00039 -0.00006 0.00024 -0.00001 0.00006 -0.00001 0.00014 -0.00021 -0.00005 -0.00002 0.00007 0.00001 0.00003 -0.00004 0.00000 0.00005 -0.00006 0.00006 0.00005 -0.00011 0.00004 -0.00002 -0.00002 -0.00005 -0.00002 0.00007 -0.00034 0.00011 0.00023 0.00036 -0.00056 0.00021 -0.00007 -0.00046 0.00031 -0.00019 0.00028 0.00014 0.00036 -0.00063 -0.00005 0.00022 0.00028 0.00055 0.00006 -0.00004 -0.00028 -0.00037 0.00001 0.00072 0.00035 0.00106 0.00010 0.00003 -0.00018 -0.00024 -0.00012 -0.00005 -0.00002 0.00005 -0.00015 -0.00012 -0.00008 -0.00006 0.00016 0.00013 0.00009 0.00007 0.00086 0.00146 0.00053 0.00113 -0.00254 -0.00313 -0.00306 -0.00333 -0.00393 -0.00385 2.68753 2.68998 2.80131 2.66768 2.07376 2.66283 2.07179 2.67173 2.07093 2.67731 2.07141 2.07056 2.52886 2.08226 2.51303 2.87778 2.08277 2.08265 2.09152 2.09156 2.06850 2.07869 2.13600 2.10908 2.08250 2.09161 2.10501 2.07837 2.09981 2.09702 2.09179 2.09437 2.10143 2.09068 2.09108 2.08534 2.09915 2.09870 2.20912 2.01669 2.05736 2.18468 2.07034 2.02815 1.94480 1.92868 1.93009 1.89320 1.89381 1.87117 3.15164 3.13247 -0.00036 3.14114 3.14053 -0.00116 0.00032 -3.14013 -3.14055 0.00218 3.13823 0.00151 -0.00409 -3.14081 0.00006 3.14155 -3.14144 0.00005 0.00003 -3.14126 3.14047 -0.00082 0.00030 3.14151 -3.14119 0.00002 -0.00034 -3.14156 3.14095 -0.00027 1.57731 -1.57525 -1.56364 1.56699 -0.01560 2.09060 -2.12352 3.13057 -1.04642 1.02264 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000231 0.000035 0.006271 0.001196 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.814673e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 9 9 10 10 10 2 3 7 4 11 5 12 6 13 6 14 15 8 16 9 10 17 18 19 20 1.4222 1.4234 1.4824 1.4117 1.0974 1.4091 1.0964 1.4138 1.0959 1.4168 1.0961 1.0957 1.338 1.1019 1.3297 1.5229 1.1021 1.1021 1.1067 1.1069 -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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 2 2 3 1 1 4 1 1 5 2 2 6 3 3 6 4 4 5 1 1 8 8 8 10 9 9 9 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 10 10 10 3 7 7 4 11 11 5 12 12 6 13 13 6 14 14 5 15 15 8 16 16 10 17 17 18 19 20 19 20 20 118.5192 119.1015 122.3793 120.8407 119.3166 119.8427 120.6078 119.0787 120.3134 120.1473 119.8478 120.0049 120.4009 119.7882 119.8109 119.484 120.2736 120.2424 126.5928 115.5416 117.8652 125.1527 118.6539 116.1927 111.4327 110.5312 110.5683 108.4833 108.4913 107.2025 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 7 8 9 12 -1 180.5551 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 3 3 7 7 2 2 7 7 2 2 3 3 1 1 11 11 1 1 12 12 2 2 13 13 3 3 14 14 1 1 16 16 8 8 8 17 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 2 2 2 2 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 4 11 4 11 5 12 5 12 8 16 8 16 6 13 6 13 6 14 6 14 5 15 5 15 4 15 4 15 10 17 10 17 18 19 20 18 19 -0.0179 179.9613 179.9232 -0.0975 0.0147 -179.9144 -179.9244 0.1465 179.8064 0.0454 -0.2548 -180.0158 -0.0021 179.9957 -179.9812 0.0165 0.0085 -179.9779 179.9367 -0.0497 0.0254 180.0022 -179.9723 0.0045 -0.0287 -180.0055 179.9577 -0.0191 90.3241 -90.3386 -89.6204 89.717 -0.7483 119.9618 -121.4937 179.5593 -59.7307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:10,9,8,6,4,5,7,2,3,1/E:(5,6)(8,9)/CRV:2.3,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20C3C3C3C3C3C3C3C2C3CHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;s9;s2;s3;s4;s5;s6;s7;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.394858 0.000000 1.394842 2.415883 0.000000 2.416050 1.394902 2.789692 0.000000 2.416012 2.789642 1.394902 2.415883 0.000000 2.789794 2.415954 2.415975 1.394818 1.394805 0.000000 1.454258 2.468283 2.466943 3.747156 3.746255 4.244051 0.000000 2.456199 3.648264 2.968167 4.833612 4.343254 5.112777 1.310934 0.000000 3.651610 4.887452 3.864628 6.003403 5.204698 6.135246 2.612700 1.301769 0.000000 4.308377 5.599365 4.063907 6.488169 5.220981 6.328407 3.676701 2.477991 1.491748 0.000000 2.165909 1.087438 3.408101 2.144364 3.876956 3.394474 2.703314 3.936704 5.199347 6.111225 0.000000 2.173667 3.412733 1.087085 3.876352 2.135645 3.388667 2.714422 2.747217 3.338517 3.305603 4.325087 0.000000 3.400325 2.154243 3.875788 1.086096 3.400064 2.153991 4.620441 5.765396 6.961849 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0.000000 3.454199 2.175717 3.921652 1.095892 3.440010 2.179354 4.679110 5.921652 7.193941 8.134277 2.503191 5.017998 0.000000 3.451200 3.916302 2.173002 3.438468 1.096145 2.180101 4.716477 5.126630 5.827609 6.519144 5.013698 2.507071 4.346502 0.000000 3.946531 3.442761 3.444661 2.182074 2.184369 1.095697 5.428482 6.337615 7.379228 8.204194 4.347761 4.352088 2.514246 2.513560 0.000000 2.195541 2.660840 3.495877 4.070680 4.655853 4.892325 1.101917 2.093494 3.324661 4.346978 2.388239 3.847637 4.746295 5.624659 5.967359 0.000000 4.367584 5.671858 4.488622 6.786644 5.830890 6.860152 3.342453 2.094820 1.102122 2.239510 5.980524 3.790304 7.770471 6.243966 7.882453 3.955130 0.000000 4.545288 5.742841 4.687864 6.808188 5.942330 6.899355 3.642712 2.691895 2.181801 1.102095 6.031953 4.098656 7.751095 6.363799 7.891242 4.181229 3.142835 0.000000 5.631111 6.871151 5.847868 8.050693 7.194125 8.197042 4.463111 3.247425 2.173952 1.106710 7.053953 5.156308 8.997379 7.602415 9.227305 4.860568 2.601293 1.792422 0.000000 5.262124 6.630142 5.040496 7.594714 6.252456 7.438614 4.480465 3.255974 2.174580 1.106918 7.082664 4.143514 8.629921 6.440447 8.382578 5.223912 2.596544 1.792681 1.781764 0.000000 3.6831367 0.6246575 0.5533312 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= 119 119 119 119 120 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3053 LenP2D= 10915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 9.57D-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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -386.129091945612 -386.224419737883 -0.095327792272 -386.248389549782 -0.023969811899 -385.877365685551 0.371023864231 -386.350969437710 -0.473603752159 -386.312757816619 0.038211621091 -386.343008358801 -0.030250542182 -386.365197329670 -0.022188970870 -386.363387153508 0.001810176162 -386.365874672518 -0.002487519009 -386.366774442147 -0.000899769629 -386.366886552442 -0.000112110296 -386.366889483991 -0.000002931549 -386.366923285749 -0.000033801758 -386.366919715248 0.000003570501 -386.366923394816 -0.000003679568 -386.366923365881 0.000000028935 -386.366923417744 -0.000000051863 -386.366923419347 -0.000000001603 -386.366923419441 -0.000000000094 -386.366923419465 -0.000000000025 -386.366923419461 0.000000000005 -386.366923419 22 3.850705421025e+02 -1.790162081288e+03 5.719329719886e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27401898. IVT= 63230 IEndB= 63230 NGot= 402653184 MDV= 376232525 LenX= 376232525 LenY= 376217684 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. -4.96410928e-01 -1.08870308e-01 5.26521097e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.019560215 0.002970133 -0.035392189 0.011895521 0.015536443 0.001405035 0.007143249 -0.025623855 -0.000870326 0.006087921 0.004515222 0.004020316 -0.007029980 -0.009115535 -0.001825539 0.017387853 -0.005682958 0.002553412 0.038799508 0.023805441 0.001889203 -0.005717392 0.000362148 -0.007767165 -0.034262501 -0.009064438 -0.001633605 -0.002045603 -0.001209429 0.037169252 -0.003130486 0.005865447 0.000161157 -0.007080301 0.000036908 -0.001924779 0.005157821 0.003626557 0.002047111 0.000471592 -0.006812409 -0.001436641 0.005930651 -0.003069474 0.000783464 0.004088382 0.019251064 0.030302821 -0.012765722 -0.003158443 -0.030045116 0.004350330 -0.003448988 0.001359978 -0.007306434 -0.008215311 0.006810489 -0.002414194 -0.000568523 -0.007606876 0.038799508 0.013530044 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -386.468900828123 -386.468920606338 -0.000019778215 -386.468920028169 0.000000578169 -386.468920742467 -0.000000714299 -386.468920756485 -0.000000014018 -386.468920757945 -0.000000001460 -386.468920758067 -0.000000000122 -386.468920758069 -0.000000000002 -386.468920758078 -0.000000000009 -386.468920758 9 3.842861674981e+02 -1.766385287098e+03 5.605100280810e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27397815. IVT= 63230 IEndB= 63230 NGot= 402653184 MDV= 376232525 LenX= 376232525 LenY= 376217684 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.917956 -9.917890 -9.914996 -9.914222 -9.904277 -9.904109 -9.903240 -9.903095 -9.901004 -9.898270 -0.776675 -0.730104 -0.696351 -0.671663 -0.645628 -0.591528 -0.544957 -0.533320 -0.472709 -0.447497 -0.421995 -0.410991 -0.382574 -0.375191 -0.370320 -0.367716 -0.362460 -0.332143 -0.327607 -0.307507 -0.296291 -0.262453 -0.223681 -0.222272 -0.194309 -0.058742 -0.034295 -0.014834 0.018326 0.097700 0.107563 0.110515 0.113658 0.132482 0.135212 0.140063 0.150314 0.161220 0.164206 0.169772 0.192896 0.204771 0.225025 0.239683 0.240055 0.259088 0.262015 0.266885 0.274202 0.284335 0.298947 0.303612 0.312755 0.331503 0.346858 0.359369 0.363363 0.372010 0.377787 0.384088 0.392831 0.397094 0.402969 0.414222 0.426662 0.436122 0.448928 0.457868 0.483973 0.487432 0.516975 0.524025 0.568130 0.579162 0.618031 0.630600 0.658059 0.689872 0.723040 0.756992 0.844338 0.877788 0.904493 0.914186 0.923435 0.955547 0.988936 1.009545 1.029574 1.048625 1.066182 1.080122 1.109549 1.129630 1.190662 1.241378 1.283536 1.297975 1.365067 1.477479 22.275577 22.431488 22.553769 22.562652 22.592204 22.638497 22.675478 22.688517 22.769580 22.777422 15.955447 15.956853 15.951683 15.956108 15.955943 15.955858 15.956232 15.955066 15.954678 15.957308 1.494310 1.587625 1.536734 1.604237 1.616819 1.527386 1.430644 1.516224 1.147533 1.139244 1.182622 1.342533 1.296579 1.160515 1.222078 1.127973 1.184347 1.048858 0.988867 1.421065 1.366094 1.079758 1.130111 1.195400 1.240353 1.394675 1.372454 1.455498 1.513198 1.063080 1.197750 1.359579 1.278266 1.245570 1.173132 1.167698 1.111334 1.215315 1.009980 1.043786 0.988522 0.931914 1.005881 1.298237 1.249434 1.261396 1.269603 0.912828 1.283760 1.320096 1.858996 1.355001 1.514776 1.341124 1.534100 1.955078 1.622021 1.706998 1.476648 1.474194 1.707995 2.122581 2.059684 1.886168 1.833323 1.938425 2.309595 1.469117 1.522751 1.794441 1.832911 1.681968 1.862296 2.185460 1.991685 3.320404 1.930363 2.000271 2.540947 2.368529 3.582376 3.218586 2.908594 2.920173 2.963621 2.960061 3.128439 3.127665 2.905176 3.039059 2.537731 2.631009 2.593838 2.638097 2.573561 2.660219 2.646264 2.686422 2.773429 2.880971 57.403925 57.395378 57.407253 57.408062 57.395651 57.397074 57.390617 57.395396 57.406160 57.382996 3.842861674981D+02 PT944.400S 2017-07-11T22:44:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C H H H H H H H H H H 0.505297 -0.444705 -0.410414 -0.234705 -0.233642 -0.258473 -0.455646 0.190728 -0.306007 -0.710408 0.239535 0.233268 0.229980 0.227578 0.230648 0.242897 0.249051 0.236498 0.228420 0.240101 0.00000 -9.90411 -9.90324 -9.90310 -9.90100 -9.89827 -0.77668 -0.73010 -0.69635 -0.67166 -0.64563 -0.59153 -0.54496 -0.53332 -0.47271 -0.44750 -0.42199 -0.41099 -0.38257 -0.37519 -0.37032 -0.36772 -0.36246 -0.33214 -0.32761 -0.30751 -0.29629 -0.26245 -0.22368 -0.22227 -0.19431 -0.05874 -0.03429 -0.01483 0.01833 0.09770 0.10756 0.11052 0.11366 0.13248 0.13521 0.14006 0.15031 0.16122 0.16421 0.16977 0.19290 0.20477 0.22503 0.23968 0.24005 0.25909 0.26202 0.26689 0.27420 0.28433 0.29895 0.30361 0.31276 0.33150 0.34686 0.35937 0.36336 0.37201 0.37779 0.38409 0.39283 0.39709 0.40297 0.41422 0.42666 0.43612 0.44893 0.45787 0.48397 0.48743 0.51697 0.52402 0.56813 0.57916 0.61803 0.63060 0.65806 0.68987 0.72304 0.75699 0.84434 0.87779 0.90449 0.91419 0.92343 0.95555 0.98894 1.00954 1.02957 1.04862 1.06618 1.08012 1.10955 1.12963 1.19066 1.24138 1.28354 1.29797 1.36507 1.47748 22.27558 22.43149 22.55377 22.56265 22.59220 22.63850 22.67548 22.68852 22.76958 22.77742 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -9.91796 -9.91789 -9.91500 -9.91422 -9.90428 -9.90411 -9.90324 -9.90310 -9.90100 -9.89827 -0.77668 -0.73010 -0.69635 -0.67166 -0.64563 -0.59153 -0.54496 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H 1S 2S 20 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|19 H 1S|2S|20 H 1S|2S 1.17441 0.81397 0.76062 0.40670 0.89948 0.90098 0.78662 -0.13393 -0.23664 0.14433 1.17439 0.81405 0.75127 0.55817 0.91658 0.91131 0.78255 0.06783 0.19575 0.24901 1.17438 0.81402 0.75131 0.56427 0.93524 0.89725 0.77857 0.14497 0.11160 0.22331 1.17442 0.81415 0.75499 0.52546 0.92936 0.90114 0.77406 0.10048 0.03660 0.22052 1.17442 0.81416 0.75656 0.51471 0.91357 0.91534 0.77410 -0.04413 0.15883 0.23628 1.17442 0.81418 0.75514 0.52949 0.93213 0.89402 0.77531 0.11979 0.03724 0.21748 1.17432 0.81407 0.74514 0.52863 0.89916 0.91583 0.82615 0.04898 0.18928 0.26567 1.17462 0.81377 0.77644 0.33857 0.93227 0.80871 0.76170 -0.04079 0.12874 0.17007 1.17437 0.81422 0.74185 0.51625 0.87924 0.82324 0.90599 0.11171 0.19213 0.11444 1.17425 0.81436 0.72899 0.70570 0.90867 0.90269 0.90006 0.20503 0.18642 0.18189 0.51611 0.25787 0.51435 0.24748 0.51636 0.25879 0.51618 0.26017 0.51600 0.25657 0.50815 0.26844 0.50793 0.26523 0.50913 0.25476 0.50735 0.26517 0.50749 0.26707 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C H H H H H H H H H H 0.483460 -0.420914 -0.394924 -0.231175 -0.213850 -0.249187 -0.407230 0.135906 -0.273450 -0.708048 0.226020 0.238166 0.224842 0.223657 0.227439 0.223413 0.226841 0.236112 0.227481 0.225440 0.00000 -2.55234257e-01 -1.35060830e-01 4.80073599e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6487 -0.3433 0.1220 0.7440 -49.2795 -54.7849 -62.0881 2.2339 0.6479 3.2560 6.1047 0.5993 -6.7040 2.2339 0.6479 3.2560 -1.1349 14.5814 -1.7328 7.1545 -5.7552 -1.6152 -8.0759 4.2070 0.1274 5.8495 -2023.5953 -368.8176 -146.8471 -16.0618 62.1348 -42.8789 -12.5102 56.7916 -37.6880 -426.5150 -410.2743 -90.9397 3.3781 13.7680 -13.3145 0 -386.4689208 6.091E-9 5.577E-5 4.5386752,0.4455685,-4.9842437,1.6608714,0.4816806,2.4207364 C01 [X(C10H10)] -0.2552343 -0.1350608 0.0480074 @ -0.000043367 0.000023088 0.000012563 -0.000005010 0.000008564 -0.000025228 0.000026450 -0.000045116 -0.000028032 -0.000017029 -0.000011736 0.000002930 -0.000034199 0.000005800 0.000013404 0.000027347 0.000006676 0.000004405 0.000205540 0.000157283 0.000082493 -0.000045644 -0.000038541 -0.000117780 -0.000191552 -0.000053481 0.000120217 0.000025882 -0.000127391 -0.000051293 0.000004748 -0.000006040 0.000001371 0.000009601 -0.000007046 0.000008316 0.000005269 -0.000006618 -0.000005426 -0.000000367 -0.000004492 0.000012653 0.000002240 0.000003814 0.000004732 0.000005913 -0.000012020 -0.000009884 0.000052285 -0.000010428 -0.000052192 -0.000003434 0.000021962 0.000001978 -0.000019048 0.000047054 0.000002527 -0.000005624 0.000048670 0.000022248 120.107 AuxInfo=1/0/N:10,9,8,6,4,5,7,2,3,1/E:(5,6)(8,9)/CRV:2.3,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20C3C3C3C3C3C3C3C2C3CHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;s9;s2;s3;s4;s5;s6;s7;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000137545 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.107 0 1 AuxInfo=1/0/N:10,9,8,6,4,5,7,2,3,1/E:(5,6)(8,9)/CRV:2.3,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20C3C3C3C3C3C3C3C2C3CHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;s9;s2;s3;s4;s5;s6;s7;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27493.inp" -scrdir="/scratch/" chk=000137545-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 000137545 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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| 0.000221 0.000062 0.008963 0.002936 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.687753e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 435.1201588840 120 280 120 35 35 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:10,9,8,6,4,5,7,2,3,1/E:(5,6)(8,9)/CRV:2.3,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20C3C3C3C3C3C3C3C2C3CHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;s9;s2;s3;s4;s5;s6;s7;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.422186 0.000000 1.423412 2.445770 0.000000 2.464534 1.411680 2.825765 0.000000 2.460552 2.820158 1.409142 2.444981 0.000000 2.850836 2.448791 2.452237 1.413844 1.416763 0.000000 1.482417 2.504181 2.546302 3.808635 3.832459 4.332818 0.000000 2.520444 3.768196 3.044991 4.977657 4.451573 5.258972 1.338009 0.000000 3.749603 5.064689 3.956628 6.211739 5.343566 6.334045 2.667666 1.329711 0.000000 4.753547 6.052772 4.830453 7.149658 6.146337 7.195735 3.753113 2.533573 1.522856 0.000000 2.180653 1.097397 3.440671 2.176907 3.917555 3.441760 2.701776 4.039769 5.369375 6.364225 0.000000 2.178304 3.437876 1.096357 3.922115 2.178811 3.446963 2.765766 2.744599 3.321594 4.102478 4.344427 0.000000 3.454199 2.175717 3.921652 1.095892 3.440010 2.179354 4.679111 5.921652 7.193942 8.134277 2.503191 5.017998 0.000000 3.451200 3.916302 2.173002 3.438468 1.096145 2.180101 4.716477 5.126630 5.827610 6.519145 5.013699 2.507071 4.346502 0.000000 3.946531 3.442761 3.444662 2.182074 2.184370 1.095696 5.428483 6.337616 7.379229 8.204195 4.347761 4.352089 2.514246 2.513560 0.000000 2.195541 2.660840 3.495876 4.070681 4.655853 4.892325 1.101917 2.093494 3.324661 4.346979 2.388239 3.847636 4.746295 5.624659 5.967359 0.000000 4.367584 5.671857 4.488621 6.786645 5.830890 6.860152 3.342452 2.094820 1.102122 2.239510 5.980524 3.790304 7.770472 6.243966 7.882453 3.955130 0.000000 4.545289 5.742840 4.687863 6.808188 5.942329 6.899355 3.642711 2.691895 2.181801 1.102095 6.031953 4.098656 7.751095 6.363799 7.891242 4.181229 3.142836 0.000000 5.631111 6.871151 5.847868 8.050694 7.194126 8.197043 4.463111 3.247425 2.173952 1.106711 7.053954 5.156309 8.997380 7.602416 9.227306 4.860569 2.601293 1.792424 0.000000 5.262124 6.630142 5.040495 7.594714 6.252456 7.438614 4.480465 3.255974 2.174580 1.106918 7.082665 4.143514 8.629922 6.440448 8.382579 5.223912 2.596544 1.792681 1.781764 0.000000 C10H10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:10,9,8,6,4,5,7,2,3,1/E:(5,6)(8,9)/CRV:2.3,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20C3C3C3C3C3C3C3C2C3CHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s7;s8;s9;s2;s3;s4;s5;s6;s7;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 3.6831374 0.6246574 0.5533311 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= 3240 NPrTT= 16530 LenC2= 3053 LenP2D= 10915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 9.57D-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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -386.305471588093 -386.369656077823 -0.064184489731 -386.459752559461 -0.090096481638 -386.460574690060 -0.000822130600 -386.468720604087 -0.008145914027 -386.468856388928 -0.000135784841 -386.468865181920 -0.000008792992 -386.468869126386 -0.000003944467 -386.468912707717 -0.000043581330 -386.468912707951 -0.000000000235 -386.468912849067 -0.000000141116 -386.468912911319 -0.000000062252 -386.468912917622 -0.000000006303 -386.468912917726 -0.000000000104 -386.468912917751 -0.000000000025 -386.468912917756 -0.000000000005 -386.468912918 16 3.842862405372e+02 -1.766385545330e+03 5.605102329914e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27398015. IVT= 63430 IEndB= 63430 NGot= 939524096 MDV= 913103237 LenX= 913103237 LenY= 913088396 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27392511. 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.72D-15 1.59D-09 XBig12= 4.65D+02 1.63D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.72D-15 1.59D-09 XBig12= 6.79D+01 2.31D+00. 60 vectors produced by pass 2 Test12= 4.72D-15 1.59D-09 XBig12= 3.66D-01 8.60D-02. 60 vectors produced by pass 3 Test12= 4.72D-15 1.59D-09 XBig12= 8.43D-05 1.24D-03. 36 vectors produced by pass 4 Test12= 4.72D-15 1.59D-09 XBig12= 1.42D-08 1.43D-05. 5 vectors produced by pass 5 Test12= 4.72D-15 1.59D-09 XBig12= 6.76D-13 1.17D-07. 2 vectors produced by pass 6 Test12= 4.72D-15 1.59D-09 XBig12= 3.26D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 283 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.195 8.065 101.501 -8.901 -4.001 53.484 352.358 27.201 205.338 -28.770 -13.898 79.748 (Enter /mnt/data/applications/G09/g09/l716.exe) PT491S 2017-07-11T22:47:32.000+02:00 -9.91795 -9.91789 -9.91499 -9.91422 -9.90427 -9.90410 -9.90324 -9.90309 -9.90100 -9.89827 -0.77668 -0.73010 -0.69635 -0.67166 -0.64562 -0.59153 -0.54495 -0.53332 -0.47271 -0.44750 -0.42199 -0.41099 -0.38257 -0.37519 -0.37032 -0.36771 -0.36246 -0.33214 -0.32760 -0.30750 -0.29629 -0.26245 -0.22367 -0.22227 -0.19431 -0.05874 -0.03429 -0.01483 0.01833 0.09771 0.10756 0.11052 0.11367 0.13249 0.13522 0.14007 0.15032 0.16122 0.16421 0.16978 0.19292 0.20479 0.22506 0.23969 0.24007 0.25910 0.26204 0.26690 0.27425 0.28434 0.29896 0.30365 0.31276 0.33152 0.34686 0.35938 0.36337 0.37203 0.37778 0.38408 0.39282 0.39711 0.40297 0.41425 0.42666 0.43611 0.44893 0.45786 0.48399 0.48744 0.51699 0.52402 0.56813 0.57916 0.61802 0.63060 0.65801 0.68984 0.72303 0.75698 0.84434 0.87779 0.90451 0.91419 0.92346 0.95556 0.98897 1.00955 1.02958 1.04863 1.06618 1.08015 1.10956 1.12966 1.19069 1.24139 1.28357 1.29800 1.36505 1.47748 22.27558 22.43150 22.55378 22.56266 22.59221 22.63850 22.67548 22.68853 22.76959 22.77743 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C H H H H H H H H H H 0.483496 -0.420963 -0.394888 -0.231155 -0.213878 -0.249198 -0.407205 0.135888 -0.273436 -0.708021 0.226018 0.238167 0.224826 0.223656 0.227441 0.223407 0.226830 0.236105 0.227475 0.225435 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C 0.483496 -0.194944 -0.156721 -0.006329 0.009778 -0.021757 -0.183798 0.135888 -0.046606 -0.019007 0.00000 2.63425698e-01 1.09343122e-01 6.61057349e-02 1.89194920e+02 8.06452877e+00 1.01500675e+02 -8.90117512e+00 -4.00115721e+00 5.34835911e+01 -10.2468 -3.5836 -0.0005 0.0004 0.0005 8.2342 50.8598 72.4850 134.9412 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.8255 72.4654 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