Gaussian 09 GINC-KIMIK2035 CBGUSER 000185922 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 108.0963 0 1 AuxInfo=1/0/N:3,6,1,5,2,7,4,9,8/CRV:6.2,7.2,8.2,9.2/rA:21CCCC2CCC2C2C2HHHHHHHHHHHH/rB:s1;s1;s2;;s5;s5;s4;s7s8;s1;s1;s2;s2;s3;s3;s3;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3224.inp" -scrdir="/scratch/" chk=000185922.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 000185922 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 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 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 1 2 2 2 3 3 3 4 5 5 5 5 6 6 6 7 8 2 3 10 11 4 12 13 14 15 16 8 6 7 17 18 19 20 21 9 9 1.5411 1.525 1.1082 1.1082 1.4388 1.1152 1.1152 1.0966 1.0962 1.0962 1.2112 1.5308 1.4406 1.1159 1.1159 1.0971 1.0952 1.0971 1.2111 1.3628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 3 10 1 1 1 4 4 12 1 1 1 14 14 15 6 6 6 7 7 17 5 5 5 19 19 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 3 10 11 10 11 11 4 12 13 12 13 13 14 15 16 15 16 16 7 17 18 17 18 18 19 20 21 20 21 21 111.4315 109.6114 109.6107 110.1154 110.116 105.7999 111.6494 109.8975 109.8983 109.8597 109.8636 105.4903 111.0249 111.7957 111.7955 107.2611 107.2613 107.4554 111.8787 109.8969 109.8972 109.6687 109.6685 105.6412 111.3968 111.1534 111.3971 107.7855 107.124 107.7868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A33 A34 A35 A36 A37 A38 2 5 4 7 2 5 4 7 4 7 8 9 4 7 8 9 8 9 9 8 8 9 9 8 11 19 11 21 11 19 11 21 -1 -1 -1 -1 -2 -2 -2 -2 180.0119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9367 180.1669 180.2073 179.9963 179.9669 179.8389 179.8287 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 3 3 3 10 10 10 11 11 11 2 2 2 10 10 10 11 11 11 1 1 1 12 12 12 13 13 13 7 7 7 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 12 13 4 12 13 4 12 13 14 15 16 14 15 16 14 15 16 6 17 18 6 17 18 6 17 18 19 20 21 19 20 21 19 20 21 -179.9913 -57.8255 57.8373 57.8632 -179.971 -64.3082 -57.8454 64.3204 179.9832 179.9926 60.2525 -60.2673 -58.1533 -177.8934 61.5868 58.1389 -61.6012 177.8791 91.3113 -146.5017 -30.9647 -30.952 91.235 -153.228 -146.4998 -24.3128 91.2243 59.7582 179.9823 -59.7917 -62.3196 57.9045 178.1305 -178.164 -57.9399 62.2861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 126 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 2747 LenP2D= 9475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 9.45D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00231 0.00359 0.00436 0.01763 0.02262 0.02542 0.02921 0.03185 0.03347 0.03530 0.03590 0.04475 0.04747 0.04895 0.05348 0.05545 0.05551 0.05577 0.05621 0.05864 0.06499 0.08181 0.09759 0.10943 0.12088 0.13043 0.13863 0.14892 0.15948 0.16000 0.16000 0.16005 0.16062 0.21509 0.21922 0.22836 0.28422 0.28983 0.30162 0.31791 0.31982 0.32027 0.32055 0.32752 0.32790 0.33861 0.34000 0.34035 0.34104 0.34111 0.34239 0.38921 0.39748 0.52442 0.96074 0.99435 RFO step: Lambda=-3.19522592D-07. 1 2 3 0.00244056 0.00000560 0.00000000 0.00000332 0.00000251 0.00000251 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 A33 A34 A35 A36 A37 A38 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 2.94373 2.91474 2.09043 2.09041 2.77813 2.09683 2.09708 2.08794 2.09099 2.09088 2.34795 2.93629 2.78042 2.09508 2.09505 2.08541 2.08808 2.08543 2.34795 2.59652 1.95078 1.89989 1.90028 1.92386 1.92440 1.86225 1.98060 1.90224 1.90176 1.91154 1.91025 1.85310 1.93816 1.94146 1.94039 1.88037 1.88059 1.88016 1.97456 1.90922 1.90939 1.90698 1.90649 1.85325 1.93305 1.92307 1.93301 1.89349 1.88653 1.89352 3.12812 3.12523 3.14303 3.14388 3.15406 3.13288 3.14294 3.14258 3.13298 -1.01512 0.99990 1.00377 3.13886 -1.12931 -1.02004 1.11505 3.13006 -3.14074 1.04833 -1.04704 -1.02536 -3.11948 1.06834 1.02620 -1.06793 3.11989 1.59187 -2.56215 -0.53490 -0.53485 1.59432 -2.66162 -2.56667 -0.43751 1.58974 1.04872 -3.13934 -1.04419 -1.08149 1.01365 3.10879 -3.10477 -1.00964 1.08550 0.00002 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00017 0.00006 -0.00004 -0.00002 0.00001 -0.00002 -0.00003 -0.00002 -0.00016 0.00013 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00003 0.00001 -0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00010 -0.00001 0.00000 0.00004 0.00008 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00013 -0.00004 0.00005 -0.00004 -0.00002 -0.00003 -0.00007 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00008 -0.00014 0.00005 0.00005 -0.00004 0.00004 0.00004 0.00004 0.00008 0.00008 0.00014 -0.00016 -0.00003 0.00003 0.00003 0.00009 0.00005 0.00010 0.00013 0.00010 0.00012 0.00000 0.00002 -0.00001 0.00000 -0.00013 0.00003 -0.00001 0.00005 0.00010 0.00005 -0.00025 -0.00010 0.00008 0.00009 -0.00003 -0.00004 0.00000 0.00005 0.00005 0.00001 0.00001 0.00014 -0.00029 0.00007 0.00011 0.00009 -0.00009 -0.00011 -0.00009 0.00008 0.00054 -0.00014 0.00000 -0.00020 -0.00016 -0.00028 -0.00064 -0.00003 0.00011 -0.00016 -0.00010 0.00005 -0.00022 0.00005 0.00020 -0.00007 0.00000 0.00005 -0.00005 0.00007 0.00013 0.00002 -0.00010 -0.00005 -0.00015 -0.00018 0.00030 -0.00015 -0.00020 0.00028 -0.00017 -0.00008 0.00040 -0.00005 -0.00014 -0.00013 -0.00011 -0.00023 -0.00022 -0.00020 0.00008 0.00009 0.00011 0.00018 0.00037 -0.00011 -0.00008 0.00001 -0.00007 -0.00007 -0.00011 -0.00022 -0.00022 -0.00036 0.00041 -0.00009 -0.00006 0.00000 -0.00020 -0.00014 -0.00020 -0.00035 0.00017 -0.00005 -0.00001 0.00010 -0.00006 -0.00001 0.00004 -0.00011 -0.00006 -0.00014 0.00020 0.00008 0.00004 0.00045 -0.00020 -0.00022 -0.00006 -0.00003 0.00006 -0.00042 -0.00023 -0.00007 0.00011 0.00044 0.00019 -0.00021 0.00020 -0.00015 0.00004 0.00007 0.00006 -0.00049 0.00157 -0.00142 0.00155 -0.00041 -0.00044 -0.00041 -0.00151 0.00003 0.00016 0.00010 0.00015 0.00028 0.00022 0.00006 0.00019 0.00012 0.00022 0.00012 0.00033 0.00013 0.00003 0.00024 0.00013 0.00004 0.00024 -0.00023 0.00064 0.00018 0.00011 0.00098 0.00051 -0.00088 -0.00001 -0.00048 -0.00003 0.00001 0.00012 0.00027 0.00032 0.00042 0.00021 0.00025 0.00035 0.00010 0.00023 -0.00005 -0.00003 -0.00003 -0.00003 -0.00003 -0.00007 -0.00014 -0.00013 -0.00023 0.00024 -0.00012 -0.00003 0.00003 -0.00011 -0.00009 -0.00011 -0.00021 0.00027 0.00007 -0.00001 0.00012 -0.00007 -0.00001 -0.00010 -0.00008 -0.00006 -0.00009 0.00029 0.00014 -0.00021 0.00036 -0.00012 -0.00014 -0.00009 -0.00007 0.00006 -0.00036 -0.00018 -0.00005 0.00013 0.00058 -0.00010 -0.00014 0.00031 -0.00006 -0.00004 -0.00004 -0.00003 -0.00041 0.00210 -0.00156 0.00155 -0.00060 -0.00060 -0.00069 -0.00215 0.00000 0.00028 -0.00006 0.00005 0.00033 0.00000 0.00011 0.00038 0.00005 0.00022 0.00018 0.00028 0.00021 0.00016 0.00026 0.00004 -0.00001 0.00009 -0.00041 0.00094 0.00002 -0.00009 0.00126 0.00034 -0.00096 0.00040 -0.00052 -0.00018 -0.00012 0.00001 0.00004 0.00010 0.00022 0.00029 0.00034 0.00047 2.94384 2.91497 2.09037 2.09038 2.77810 2.09680 2.09705 2.08787 2.09085 2.09075 2.34772 2.93653 2.78030 2.09505 2.09508 2.08531 2.08799 2.08532 2.34774 2.59679 1.95084 1.89988 1.90040 1.92379 1.92439 1.86215 1.98051 1.90218 1.90167 1.91183 1.91039 1.85289 1.93851 1.94133 1.94025 1.88028 1.88051 1.88022 1.97420 1.90904 1.90934 1.90711 1.90708 1.85315 1.93291 1.92338 1.93295 1.89345 1.88649 1.89349 3.12771 3.12733 3.14148 3.14543 3.15346 3.13229 3.14225 3.14043 3.13297 -1.01484 0.99984 1.00382 3.13918 -1.12932 -1.01994 1.11543 3.13011 -3.14051 1.04850 -1.04676 -1.02515 -3.11932 1.06860 1.02623 -1.06794 3.11998 1.59146 -2.56120 -0.53488 -0.53494 1.59559 -2.66127 -2.56763 -0.43711 1.58922 1.04854 -3.13945 -1.04419 -1.08145 1.01374 3.10901 -3.10449 -1.00930 1.08597 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000039 0.008949 0.002438 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.286720e-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 1 2 2 2 3 3 3 4 5 5 5 5 6 6 6 7 8 2 3 10 11 4 12 13 14 15 16 8 6 7 17 18 19 20 21 9 9 1.5578 1.5424 1.1062 1.1062 1.4701 1.1096 1.1097 1.1049 1.1065 1.1064 1.2425 1.5538 1.4713 1.1087 1.1087 1.1036 1.105 1.1036 1.2425 1.374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0002|-DE/DX = 0.0001 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 2 3 3 10 1 1 1 4 4 12 1 1 1 14 14 15 6 6 6 7 7 17 5 5 5 19 19 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 3 10 11 10 11 11 4 12 13 12 13 13 14 15 16 15 16 16 7 17 18 17 18 18 19 20 21 20 21 21 111.7713 108.8555 108.8781 110.2291 110.2602 106.699 113.4798 108.9906 108.9627 109.523 109.4491 106.1747 111.0481 111.2373 111.1763 107.7371 107.7497 107.7253 113.1339 109.3905 109.4001 109.2622 109.2341 106.1834 110.7557 110.1838 110.753 108.4892 108.0903 108.4909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 A32 A33 A34 A35 A36 A37 2 5 4 7 2 5 4 4 7 8 9 4 7 8 8 9 9 8 8 9 9 11 19 11 21 11 19 11 -1 -1 -1 -1 -2 -2 -2 179.228 -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 = 0.0 179.0626 180.0825 180.1312 180.7145 179.501 180.0773 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 3 3 3 10 10 10 11 11 11 2 2 2 10 10 10 11 11 11 1 1 1 12 12 12 13 13 13 7 7 7 17 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 4 12 13 4 12 13 4 12 13 14 15 16 14 15 16 14 15 16 6 17 18 6 17 18 6 17 18 19 20 21 19 20 21 19 20 179.5063 -58.162 57.29 57.5116 179.8432 -64.7048 -58.4443 63.8874 179.3394 -179.9509 60.0646 -59.9911 -58.7487 -178.7332 61.2111 58.7968 -61.1877 178.7566 91.2073 -146.8003 -30.6477 -30.6444 91.348 -152.4994 -147.0596 -25.0672 91.0854 60.087 -179.8707 -59.8279 -61.9646 58.0777 178.1205 -177.8905 -57.8482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:3,6,1,5,2,7,4,9,8/CRV:6.2,7.2,8.2,9.2/rA:21CCCC2CCC2C2C2HHHHHHHHHHHH/rB:s1;s1;s2;;s5;s5;s4;s7s8;s1;s1;s2;s2;s3;s3;s3;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.541140 0.000000 1.524958 2.533389 0.000000 2.466076 1.438841 3.809566 0.000000 7.376179 6.664421 8.875614 5.225585 0.000000 8.070107 7.374680 9.552193 5.968811 1.530758 0.000000 5.969110 5.223866 7.456898 3.785029 1.440558 2.462091 0.000000 3.523042 2.650011 4.953486 1.211170 4.014422 4.800577 2.573864 0.000000 4.801619 4.012814 6.271928 2.573975 2.651618 3.520694 1.211061 1.362809 0.000000 1.108212 2.179386 2.171644 2.713993 7.192636 8.035071 5.835150 3.574689 4.732390 0.000000 1.108216 2.179381 2.171655 2.713850 7.194279 7.718140 5.836147 3.574513 4.732013 1.767786 0.000000 2.188325 1.115236 2.769359 2.098635 7.120821 7.652228 5.699811 3.205324 4.514491 3.104059 2.548907 0.000000 2.188330 1.115229 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2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.17430 0.81430 0.72785 0.59565 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0.1392 -43.4881 -17.5461 -1.1695 -1.9867 -7.0092 4.3042 -2.8660 -5.1916 0.3910 0.1418 -3519.2852 -168.5590 -131.6341 17.1125 -33.1448 15.2045 -0.9262 -16.2060 0.8183 -639.5310 -633.3473 -54.3776 3.0331 -1.0053 6.9510 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:3,6,1,5,2,7,4,9,8/CRV:6.2,7.2,8.2,9.2/rA:21CCCC2CCC2C2C2HHHHHHHHHHHH/rB:s1;s1;s2;;s5;s5;s4;s7s8;s1;s1;s2;s2;s3;s3;s3;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.557757 0.000000 1.542416 2.566710 0.000000 2.532336 1.470121 3.886777 0.000000 7.542368 6.800174 9.056590 5.330176 0.000000 8.257504 7.532367 9.756472 6.095534 1.553817 0.000000 6.105049 5.328964 7.607100 3.858979 1.471336 2.524990 0.000000 3.618479 2.712508 5.061614 1.242481 4.087704 4.897856 2.616501 0.000000 4.907177 4.086495 6.390991 2.616499 2.713713 3.609545 1.242483 1.374019 0.000000 1.106206 2.182686 2.186935 2.766345 7.352374 8.214161 5.960917 3.657310 4.827261 0.000000 1.106197 2.182973 2.187326 2.773729 7.365662 7.911325 5.978791 3.669572 4.842811 1.774992 0.000000 2.186948 1.109593 2.787773 2.117244 7.253114 7.808499 5.803417 3.260452 4.585422 3.094368 2.532442 0.000000 2.186685 1.109729 2.780440 2.116410 7.251207 8.126309 5.796392 3.257075 4.580090 2.537333 3.094409 1.774464 0.000000 2.196353 3.531988 1.104890 4.717053 9.672773 10.357969 8.257745 5.812411 7.080989 2.533893 2.534667 3.804401 3.798532 0.000000 2.199961 2.832462 1.106504 4.206593 9.427593 9.996866 7.973700 5.404829 6.748994 3.112973 2.553546 2.598476 3.141333 1.786068 0.000000 2.199150 2.830922 1.106448 4.200212 9.415525 10.238246 7.958612 5.394911 6.736187 2.552292 3.112666 3.150994 2.588870 1.786168 1.787192 0.000000 8.133829 7.249450 9.611557 5.796159 1.108668 2.188003 2.114291 4.579470 3.256054 7.936818 8.075794 7.697612 7.562944 10.296640 9.981798 9.867258 0.000000 7.811030 7.245835 9.344764 5.797751 1.108651 2.188115 2.113921 4.580222 3.255911 7.481679 7.621214 7.815448 7.691480 9.865655 9.816741 9.706489 1.772963 0.000000 8.271739 7.399941 9.715268 6.008363 2.201706 1.103553 2.805053 4.873885 3.701599 8.360534 7.942570 7.536383 7.985988 10.395840 9.847176 10.187993 2.548325 3.108983 0.000000 9.323449 8.611505 10.832055 7.164580 2.195467 1.104965 3.468218 5.951533 4.628824 9.235257 8.977466 8.905720 9.176867 11.416612 11.092634 11.302104 2.515303 2.513979 1.792253 0.000000 7.949033 7.393389 9.446280 6.007030 2.201679 1.103561 2.803066 4.871872 3.699089 7.923644 7.473004 7.654404 8.106038 9.962753 9.675262 10.028279 3.108941 2.549929 1.786614 1.792280 0.000000 8.4628566 0.3667724 0.3638232 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= 110 110 110 110 110 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 2736 LenP2D= 9388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.03D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 109 109 109 109 109 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -349.325583543611 -349.406394465728 -0.080810922117 -349.536350559525 -0.129956093798 -349.537127227651 -0.000776668126 -349.538836113112 -0.001708885461 -349.539489310901 -0.000653197789 -349.539496431405 -0.000007120504 -349.539502424251 -0.000005992846 -349.539482339051 0.000020085200 -349.539482382939 -0.000000043888 -349.539482381530 0.000000001409 -349.539482387677 -0.000000006147 -349.539482393440 -0.000000005763 -349.539482393472 -0.000000000032 -349.539482393478 -0.000000000006 -349.539482393 15 3.479383811844e+02 -1.520253548463e+03 4.677573793664e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22496110. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.86206719e-02 7.68171920e-02 1.27692144e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000685067 0.005195307 0.004439704 0.012683104 -0.005945834 -0.006371613 0.005169288 0.002647519 0.001904819 0.035242470 -0.005663146 -0.008214986 -0.015198199 -0.006321059 0.010974584 -0.005233138 0.005731959 -0.005844544 -0.036901256 -0.000173687 0.008239658 -0.044329897 0.003061232 0.006225148 0.044615803 -0.002238851 -0.006281487 -0.000447558 -0.001187858 -0.001269028 -0.000376539 -0.001452463 -0.000976481 0.000332600 0.000570263 0.003294925 0.000061420 0.003306532 0.000134324 0.003087741 0.003854014 0.003105155 0.000779672 0.000997625 -0.006642813 0.001450668 -0.006341359 0.001734183 0.001116278 0.003784159 0.000160672 0.000261396 -0.001048022 -0.003788707 0.001145775 -0.002517154 -0.003825592 -0.006448333 -0.000138650 0.001584692 0.002303637 0.003879473 0.001417389 0.044615803 0.011198266 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -349.545599731175 -349.545700467898 -0.000100736723 -349.545699814864 0.000000653034 -349.545700604024 -0.000000789160 -349.545711329301 -0.000010725277 -349.545711298657 0.000000030644 -349.545711340082 -0.000000041425 -349.545711380514 -0.000000040432 -349.545711383237 -0.000000002723 -349.545711383261 -0.000000000025 -349.545711383277 -0.000000000016 -349.545711383 11 3.474389411970e+02 -1.508421299386e+03 4.621194073281e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22494402. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 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 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 -9.925266 -9.921773 -9.913693 -9.913274 -9.911509 -9.911289 -9.900678 -9.892986 -9.887461 -0.734231 -0.725627 -0.693808 -0.658557 -0.623568 -0.580169 -0.540706 -0.518477 -0.429150 -0.420510 -0.420106 -0.408805 -0.372498 -0.356976 -0.354534 -0.327381 -0.324063 -0.319923 -0.308188 -0.295542 -0.281770 -0.280712 -0.198437 -0.198131 -0.032262 -0.032015 0.072388 0.089368 0.097423 0.099254 0.110698 0.130462 0.133405 0.136259 0.153345 0.159545 0.161619 0.166677 0.175236 0.177442 0.179801 0.197219 0.199933 0.206113 0.212433 0.220565 0.239411 0.247885 0.267098 0.269966 0.274728 0.275429 0.278783 0.287387 0.291521 0.304902 0.306860 0.338621 0.339948 0.377720 0.384564 0.411034 0.416656 0.442724 0.464834 0.477476 0.500313 0.566038 0.581514 0.587772 0.636929 0.701886 0.703490 0.751114 0.797725 0.862129 0.880446 0.905098 0.938914 0.956984 0.981970 1.032473 1.040423 1.060289 1.077622 1.085048 1.086032 1.099575 1.105900 1.130143 1.138600 1.167879 1.232689 1.299941 1.354369 1.413037 22.310141 22.519745 22.541505 22.579151 22.630425 22.643989 22.659225 22.818657 22.879254 15.958441 15.957814 15.948233 15.947151 15.958033 15.958256 15.959065 15.957862 15.957700 1.491351 1.484265 1.632106 1.616228 1.595095 1.470518 1.398139 1.565284 1.222432 0.872154 1.228320 0.902493 1.045314 1.137564 1.059560 1.119095 1.247831 1.086049 1.139768 1.059008 1.100886 1.124444 1.257150 1.261861 1.425362 1.422991 1.029629 1.010650 1.176190 1.085847 1.364754 1.264694 1.400222 1.178472 1.169962 1.260197 1.031147 1.097942 1.004679 1.001201 1.134904 1.440840 1.174274 1.199697 1.568925 1.309552 1.684841 1.417087 1.231878 1.283912 1.244763 1.194152 1.527152 1.485084 1.490548 1.350979 1.298075 1.257769 1.257374 1.635376 1.595271 2.281245 2.216148 2.150379 1.609461 1.750411 1.950867 1.729452 1.550904 1.553511 2.193610 1.681470 1.697592 2.371633 2.707104 3.138766 3.072567 3.003956 2.992517 3.240897 3.288444 2.462914 2.816528 2.465932 2.678570 2.737899 2.637908 2.541609 3.876266 2.583285 2.706685 3.305182 3.146826 3.043255 2.881744 2.812337 57.373833 57.403596 57.401305 57.390378 57.386333 57.375862 57.370093 57.437007 57.441572 3.474389411970D+02 PT307.500S 2017-10-10T05:42:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C H H H H H H H H H H H H -0.347499 -0.483762 -0.698641 0.069983 -0.486827 -0.670699 0.078303 -0.088310 -0.072292 0.216340 0.216304 0.229715 0.230334 0.228422 0.214481 0.214598 0.234795 0.234428 0.229852 0.220730 0.229744 0.00000 -9.91129 -9.90068 -9.89299 -9.88746 -0.73423 -0.72563 -0.69381 -0.65856 -0.62357 -0.58017 -0.54071 -0.51848 -0.42915 -0.42051 -0.42011 -0.40881 -0.37250 -0.35698 -0.35453 -0.32738 -0.32406 -0.31992 -0.30819 -0.29554 -0.28177 -0.28071 -0.19844 -0.19813 -0.03226 -0.03202 0.07239 0.08937 0.09742 0.09925 0.11070 0.13046 0.13341 0.13626 0.15335 0.15955 0.16162 0.16668 0.17524 0.17744 0.17980 0.19722 0.19993 0.20611 0.21243 0.22057 0.23941 0.24788 0.26710 0.26997 0.27473 0.27543 0.27878 0.28739 0.29152 0.30490 0.30686 0.33862 0.33995 0.37772 0.38456 0.41103 0.41666 0.44272 0.46483 0.47748 0.50031 0.56604 0.58151 0.58777 0.63693 0.70189 0.70349 0.75111 0.79772 0.86213 0.88045 0.90510 0.93891 0.95698 0.98197 1.03247 1.04042 1.06029 1.07762 1.08505 1.08603 1.09957 1.10590 1.13014 1.13860 1.16788 1.23269 1.29994 1.35437 1.41304 22.31014 22.51975 22.54150 22.57915 22.63042 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-0.10853 -0.30826 -0.46463 -0.36558 0.11718 0.81449 -0.16866 0.37977 0.18175 -0.47653 -0.11079 -0.32263 -0.33786 -0.22591 -0.28633 0.18198 -1.31998 0.30922 -0.02361 -0.56009 -0.15324 0.00642 -0.07608 1.13031 0.14312 -1.04805 1.73806 -0.04812 -0.27656 0.47230 -0.06433 0.00216 -0.24100 -0.40517 0.25478 -0.33656 -0.03670 0.01338 -0.05532 -0.11306 0.07111 -0.02169 -0.01957 0.01543 -0.04733 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.17432 0.81431 0.72771 0.60369 0.85385 0.88885 0.90244 0.05141 0.15854 0.17446 1.17426 0.81423 0.72663 0.64950 0.84355 0.91744 0.92352 0.08471 0.16026 0.17458 1.17425 0.81439 0.72496 0.68486 0.86661 0.91885 0.91742 0.13398 0.22639 0.22296 1.17452 0.81388 0.75148 0.35002 0.94653 0.78696 0.78851 -0.05507 0.19068 0.18797 1.17424 0.81429 0.72540 0.64908 0.84426 0.92278 0.91844 0.11619 0.15931 0.15633 1.17427 0.81440 0.72795 0.67934 0.90695 0.89700 0.89324 0.19658 0.18850 0.17971 1.17453 0.81388 0.75121 0.35492 0.94475 0.78643 0.78963 -0.06975 0.19382 0.18971 1.17435 0.81391 0.74392 0.27994 0.94467 0.83168 0.83452 0.06942 0.20429 0.20169 1.17435 0.81392 0.74420 0.27474 0.94466 0.83254 0.83337 0.06558 0.19966 0.19764 0.51339 0.27103 0.51343 0.27108 0.50688 0.26335 0.50688 0.26317 0.51081 0.26296 0.51049 0.27862 0.51050 0.27854 0.50746 0.25564 0.50742 0.25608 0.51012 0.26203 0.51082 0.27220 0.51012 0.26210 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C H H H H H H H H H H H H -0.349583 -0.468675 -0.684668 0.064505 -0.480344 -0.657946 0.070879 -0.098394 -0.080667 0.215577 0.215485 0.229775 0.229951 0.226230 0.210887 0.210957 0.236907 0.236499 0.227859 0.216982 0.227785 0.00000 4.42517760e-02 9.30562774e-02 1.69484923e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1125 0.2365 0.0431 0.2654 -36.9770 -55.4272 -55.1910 -0.7676 -1.8808 0.1227 12.2214 -6.2288 -5.9926 -0.7676 -1.8808 0.1227 -46.0753 -16.8539 -1.1997 -1.5749 -6.3961 4.9606 -2.4603 -4.9833 0.4530 -0.1416 -3630.2788 -170.8514 -133.2314 19.4792 -36.9994 15.2196 -0.6531 -17.4903 1.1201 -666.4120 -659.9856 -55.2075 4.0098 -1.4571 7.2770 0 -349.5457114 7.199E-9 7.248E-5 9.0863296,-4.6309851,-4.4553445,-0.5707032,-1.3983255,0.0912486 C01 [X(C9H12)] 0.0442518 0.0930563 0.0169485 @ -0.000067912 0.000020977 0.000011212 -0.000044513 -0.000032078 -0.000055530 0.000082721 -0.000005046 -0.000006874 -0.000151625 0.000026717 0.000068520 0.000128065 -0.000079756 0.000164151 -0.000039527 0.000066664 -0.000065819 0.000101192 0.000012389 -0.000137122 0.000305904 -0.000053026 0.000010281 -0.000294142 0.000029841 -0.000015186 0.000007102 0.000002953 -0.000010330 0.000009221 -0.000002082 0.000010791 0.000028187 -0.000010016 0.000016322 0.000007692 0.000012433 -0.000010101 0.000004934 -0.000021589 -0.000017026 -0.000018703 0.000006439 0.000029895 -0.000021932 0.000023814 0.000004508 -0.000005602 0.000021285 -0.000002869 -0.000056720 0.000001240 -0.000006332 0.000003619 -0.000004276 0.000025849 0.000025661 0.000007031 -0.000015037 -0.000003623 -0.000023914 0.000000698 108.0963 AuxInfo=1/0/N:3,6,1,5,2,7,4,9,8/CRV:6.2,7.2,8.2,9.2/rA:21CCCC2CCC2C2C2HHHHHHHHHHHH/rB:s1;s1;s2;;s5;s5;s4;s7s8;s1;s1;s2;s2;s3;s3;s3;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000185922 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.0963 0 1 AuxInfo=1/0/N:3,6,1,5,2,7,4,9,8/CRV:6.2,7.2,8.2,9.2/rA:21CCCC2CCC2C2C2HHHHHHHHHHHH/rB:s1;s1;s2;;s5;s5;s4;s7s8;s1;s1;s2;s2;s3;s3;s3;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2642.inp" -scrdir="/scratch/" chk=000185922-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 000185922 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 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 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| 0.000306 0.000073 0.063223 0.023633 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.011413e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 349.3172199441 114 264 114 33 33 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:3,6,1,5,2,7,4,9,8/CRV:6.2,7.2,8.2,9.2/rA:21CCCC2CCC2C2C2HHHHHHHHHHHH/rB:s1;s1;s2;;s5;s5;s4;s7s8;s1;s1;s2;s2;s3;s3;s3;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.557757 0.000000 1.542417 2.566710 0.000000 2.532337 1.470121 3.886778 0.000000 7.542368 6.800173 9.056590 5.330175 0.000000 8.257504 7.532368 9.756473 6.095535 1.553817 0.000000 6.105050 5.328964 7.607100 3.858978 1.471335 2.524990 0.000000 3.618479 2.712508 5.061615 1.242481 4.087704 4.897856 2.616501 0.000000 4.907177 4.086495 6.390992 2.616499 2.713713 3.609546 1.242484 1.374019 0.000000 1.106205 2.182685 2.186934 2.766345 7.352374 8.214162 5.960918 3.657310 4.827262 0.000000 1.106197 2.182973 2.187326 2.773729 7.365662 7.911326 5.978792 3.669572 4.842811 1.774993 0.000000 2.186948 1.109594 2.787773 2.117245 7.253114 7.808500 5.803418 3.260453 4.585422 3.094368 2.532443 0.000000 2.186686 1.109730 2.780440 2.116411 7.251207 8.126310 5.796393 3.257075 4.580090 2.537333 3.094409 1.774465 0.000000 2.196353 3.531989 1.104890 4.717054 9.672773 10.357970 8.257745 5.812411 7.080989 2.533893 2.534668 3.804401 3.798532 0.000000 2.199961 2.832462 1.106504 4.206593 9.427593 9.996866 7.973700 5.404829 6.748993 3.112973 2.553546 2.598476 3.141333 1.786069 0.000000 2.199151 2.830922 1.106449 4.200212 9.415525 10.238247 7.958612 5.394911 6.736187 2.552292 3.112667 3.150994 2.588869 1.786169 1.787193 0.000000 8.133829 7.249450 9.611558 5.796158 1.108668 2.188004 2.114291 4.579470 3.256055 7.936819 8.075794 7.697613 7.562945 10.296641 9.981798 9.867258 0.000000 7.811029 7.245835 9.344765 5.797750 1.108651 2.188115 2.113921 4.580222 3.255911 7.481679 7.621214 7.815449 7.691480 9.865656 9.816740 9.706489 1.772963 0.000000 8.271739 7.399941 9.715268 6.008362 2.201707 1.103553 2.805052 4.873884 3.701599 8.360534 7.942570 7.536383 7.985988 10.395840 9.847176 10.187992 2.548326 3.108983 0.000000 9.323449 8.611504 10.832055 7.164580 2.195466 1.104964 3.468217 5.951532 4.628823 9.235257 8.977466 8.905720 9.176867 11.416612 11.092634 11.302104 2.515303 2.513979 1.792253 0.000000 7.949033 7.393388 9.446280 6.007029 2.201678 1.103560 2.803065 4.871872 3.699089 7.923644 7.473004 7.654404 8.106038 9.962753 9.675261 10.028278 3.108941 2.549928 1.786615 1.792280 0.000000 C9H12 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:3,6,1,5,2,7,4,9,8/CRV:6.2,7.2,8.2,9.2/rA:21CCCC2CCC2C2C2HHHHHHHHHHHH/rB:s1;s1;s2;;s5;s5;s4;s7s8;s1;s1;s2;s2;s3;s3;s3;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 8.4628534 0.3667724 0.3638232 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= 3081 NPrTT= 15450 LenC2= 2736 LenP2D= 9388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.03D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 109 109 109 109 109 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -349.349813013765 -349.422371362012 -0.072558348247 -349.540915607961 -0.118544245949 -349.539459567327 0.001456040634 -349.544271784111 -0.004812216784 -349.545663605659 -0.001391821549 -349.545680954022 -0.000017348363 -349.545690308692 -0.000009354670 -349.545710527533 -0.000020218841 -349.545710567621 -0.000000040088 -349.545710572448 -0.000000004827 -349.545710574661 -0.000000002213 -349.545710580156 -0.000000005496 -349.545710580242 -0.000000000086 -349.545710580268 -0.000000000026 -349.545710580269 -0.000000000001 -349.545710580 16 3.474389465419e+02 -1.508421280259e+03 4.621194031926e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22494594. IVT= 59140 IEndB= 59140 NGot= 939524096 MDV= 917977667 LenX= 917977667 LenY= 917964230 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= 6555 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22485236. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.05D-15 1.52D-09 XBig12= 5.08D+02 1.34D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.05D-15 1.52D-09 XBig12= 4.23D+02 3.60D+00. 63 vectors produced by pass 2 Test12= 4.05D-15 1.52D-09 XBig12= 1.97D+00 1.58D-01. 63 vectors produced by pass 3 Test12= 4.05D-15 1.52D-09 XBig12= 5.91D-04 3.42D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 1.52D-09 XBig12= 1.12D-07 3.82D-05. 3 vectors produced by pass 5 Test12= 4.05D-15 1.52D-09 XBig12= 3.31D-12 2.49D-07. 1 vectors produced by pass 6 Test12= 4.05D-15 1.52D-09 XBig12= 3.25D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 283 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.915 4.177 65.451 -10.718 -0.505 65.862 395.464 14.020 97.768 -42.167 -2.183 102.982 (Enter /mnt/data/applications/G09/g09/l716.exe) PT378.300S 2017-10-10T05:43:53.000+02:00 -9.92527 -9.92177 -9.91369 -9.91327 -9.91151 -9.91129 -9.90068 -9.89299 -9.88746 -0.73423 -0.72563 -0.69381 -0.65856 -0.62357 -0.58017 -0.54071 -0.51848 -0.42915 -0.42051 -0.42011 -0.40881 -0.37250 -0.35698 -0.35453 -0.32738 -0.32406 -0.31992 -0.30819 -0.29554 -0.28177 -0.28071 -0.19844 -0.19813 -0.03226 -0.03201 0.07239 0.08937 0.09742 0.09925 0.11070 0.13046 0.13341 0.13626 0.15335 0.15954 0.16162 0.16668 0.17524 0.17744 0.17980 0.19722 0.19993 0.20611 0.21243 0.22056 0.23941 0.24788 0.26710 0.26997 0.27473 0.27543 0.27878 0.28739 0.29152 0.30490 0.30686 0.33862 0.33995 0.37772 0.38456 0.41103 0.41666 0.44272 0.46483 0.47748 0.50031 0.56604 0.58151 0.58778 0.63693 0.70188 0.70350 0.75111 0.79772 0.86213 0.88045 0.90510 0.93892 0.95698 0.98197 1.03247 1.04042 1.06029 1.07762 1.08505 1.08603 1.09957 1.10590 1.13014 1.13860 1.16788 1.23269 1.29994 1.35437 1.41304 22.31014 22.51975 22.54151 22.57915 22.63043 22.64399 22.65923 22.81866 22.87925 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C C C H H H H H H H H H H H H -0.349590 -0.468672 -0.684663 0.064510 -0.480351 -0.657947 0.070877 -0.098401 -0.080657 0.215578 0.215486 0.229774 0.229950 0.226230 0.210886 0.210955 0.236910 0.236499 0.227859 0.216982 0.227786 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 C C C C C C C C C 0.081474 -0.008949 -0.036592 0.064510 -0.006942 0.014680 0.070877 -0.098401 -0.080657 0.00000 -4.34025976e-02 9.38392899e-02 -1.47128923e-02 2.00914574e+02 4.17736089e+00 6.54506094e+01 -1.07182043e+01 -5.04924641e-01 6.58615907e+01 -13.3297 -7.9830 -2.2651 -0.0006 -0.0006 -0.0005 6.9945 52.0857 56.2790 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.0458 52.0662 56.1672 91.5010 135.7404 173.6208 218.8849 223.9360 290.4795 305.1035 318.4056 408.8201 454.2783 491.0489 510.6251 618.7789 734.8658 776.2348 857.0489 857.5039 904.5515 1010.7760 1050.8637 1062.2785 1077.2845 1090.1009 1092.0553 1224.5391 1248.8974 1255.5790 1281.3264 1284.0340 1322.3382 1341.8590 1389.5016 1391.6413 1452.4429 1457.8272 1472.9229 1473.6327 1477.2603 1485.0032 1485.2631 2175.2476 2300.1538 2956.8094 2968.5616 2974.3328 2991.2872 2998.2932 3001.1872 3013.0267 3046.9237 3076.4434 3077.4465 3090.8256 3100.4232 2.2797 3.0176 2.4559 2.9617 2.7407 3.5013 1.1002 1.4669 2.9350 3.1909 3.4378 5.4784 6.2221 9.4381 7.4419 3.9136 1.1064 1.1794 1.9052 1.3820 2.4194 3.1249 2.8380 1.7938 1.4466 2.0773 1.4110 1.3151 1.1476 1.5760 1.0890 1.6278 1.8620 1.8147 1.1964 1.2134 1.0851 1.0780 1.0416 1.0545 1.0424 1.0549 1.0767 11.7780 11.8578 1.0581 1.0586 1.0359 1.0350 1.0605 1.0993 1.1002 1.1015 1.1024 1.0991 1.1004 1.1015 0.0002 0.0048 0.0046 0.0146 0.0298 0.0622 0.0311 0.0433 0.1459 0.1750 0.2054 0.5395 0.7565 1.3409 1.1432 0.8829 0.3520 0.4187 0.8245 0.5987 1.1663 1.8811 1.8466 1.1926 0.9891 1.4544 0.9915 1.1619 1.0546 1.4639 1.0534 1.5813 1.9182 1.9252 1.3610 1.3846 1.3487 1.3498 1.3313 1.3492 1.3403 1.3706 1.3994 32.8352 36.9631 5.4502 5.4963 5.3994 5.4563 5.6170 5.8336 5.8849 6.0251 6.1474 6.1330 6.1937 6.2384 0.0539 2.2004 2.1962 1.5266 2.4816 1.6858 0.0108 0.2171 0.4346 1.0486 1.6352 4.4632 3.0348 0.0784 1.8100 0.8784 8.7346 7.4300 5.6681 2.1022 4.8103 0.7172 5.4612 6.2281 0.4085 16.7224 0.9804 0.0179 0.4612 2.2503 0.3354 15.9394 16.4040 1.5957 7.8464 11.6597 3.0970 7.5645 12.1055 4.0834 13.6628 9.0632 14.8698 4.8175 0.5055 31.1306 34.5805 43.7681 46.7624 25.9839 7.6158 9.9929 0.6748 78.1295 45.9798 46.1941 34.2310 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.03 0.08 0.08 -0.01 -0.07 -0.09 0.02 0.09 0.03 -0.01 -0.08 -0.05 0.01 -0.05 0.08 -0.06 0.18 -0.09 0.01 -0.06 0.05 0.00 -0.07 -0.02 0.00 -0.07 0.02 0.05 0.26 0.06 0.06 0.03 0.25 -0.03 -0.25 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