Gaussian 09 GINC-KIMIK2026 CBGUSER 000138378 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:12,8,6,7,4,5,9,10,3,11,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.1/rA:20OO1C3C3C3C3C3C3C2C2C3CHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s2s10;s1;s4;s5;s6;s7;s8;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4400.inp" -scrdir="/scratch/" chk=000138378.chk nprocshared=4 mem=7GB #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 000138378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 12 12 12 11 12 11 4 5 9 6 13 7 14 8 15 8 16 17 10 11 18 19 20 1.3595 1.4313 1.2219 1.3949 1.395 1.4289 1.3948 1.0876 1.3949 1.0874 1.3948 1.0861 1.3949 1.0861 1.0859 1.2027 1.4392 1.0933 1.0943 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 1 1 2 1 1 1 18 18 19 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 12 12 12 12 5 9 9 6 13 13 7 14 14 8 15 15 8 16 16 7 17 17 2 10 10 18 19 20 19 20 20 115.3898 119.9923 120.0098 119.9979 120.0112 120.8687 119.1201 119.9925 120.8742 119.1333 119.9972 120.0113 119.9915 120.0056 120.0116 119.9828 120.0012 120.0014 119.9974 127.2901 111.8323 120.8776 108.1303 110.2487 110.2489 108.7212 108.7308 110.6941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 3 9 3 9 9 10 9 10 10 11 10 11 13 13 13 13 -1 -1 -2 -2 179.986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9706 180.0234 179.9122 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 12 12 11 11 11 5 5 9 9 4 4 9 9 4 4 5 5 3 3 13 13 3 3 14 14 4 4 15 15 5 5 16 16 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 11 11 12 12 12 4 4 4 4 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 2 10 18 19 20 6 13 6 13 7 14 7 14 1 2 1 2 8 15 8 15 8 16 8 16 7 17 7 17 6 17 6 17 -0.0044 179.9245 -179.9995 61.2649 -61.2522 -0.0005 -179.9954 -179.9934 0.0116 -0.0014 -179.9912 179.9916 0.0018 -121.2968 58.6315 58.7181 -121.3537 -0.001 -179.9976 179.994 -0.0026 0.0048 179.9968 179.9948 -0.0133 0.0045 -179.9984 -179.999 -0.0018 -0.0063 179.9965 -179.9983 0.0046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 120 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= 3916 NPrTT= 20376 LenC2= 3509 LenP2D= 12193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.03D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.01214 0.01271 0.01608 0.02128 0.02154 0.02155 0.02156 0.02157 0.02157 0.02157 0.02165 0.02224 0.03647 0.03671 0.05641 0.09373 0.10070 0.10766 0.14036 0.15746 0.16000 0.16000 0.16001 0.16013 0.16036 0.16085 0.21774 0.22001 0.22013 0.23492 0.24166 0.25301 0.25411 0.32477 0.34312 0.34327 0.34450 0.35095 0.35115 0.35230 0.35267 0.35290 0.40775 0.41966 0.42236 0.42253 0.45838 0.46472 0.46488 0.47692 0.49563 0.84572 1.02969 RFO step: Lambda=-8.89998611D-07. 1 2 3 0.00284782 0.00000805 0.00000000 0.00000279 0.00000041 0.00000041 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 2.65167 2.80545 2.37651 2.69567 2.69564 2.70479 2.66279 2.06905 2.66280 2.06897 2.67519 2.06967 2.67527 2.06973 2.07027 2.33981 2.71808 2.07657 2.08458 2.08460 2.00181 2.08145 2.10168 2.10005 2.09727 2.08014 2.10577 2.09721 2.07963 2.10635 2.09856 2.09017 2.09446 2.09861 2.09038 2.09419 2.09328 2.09493 2.09498 2.15141 1.93425 2.19753 1.82475 1.92460 1.92460 1.94182 1.94178 1.90541 3.15286 3.07913 3.14043 3.13971 -0.00069 -3.14041 3.14079 1.05194 -1.05360 0.00017 3.14155 -3.14146 -0.00009 0.00006 -3.14155 -3.14149 0.00009 3.14044 0.00200 0.00004 -3.13841 -0.00036 -3.14148 3.14146 0.00033 -0.00011 -3.14119 3.14150 0.00042 0.00031 -3.14126 3.14143 -0.00014 -0.00007 3.14150 3.14100 -0.00061 -0.00023 -0.00024 0.00026 -0.00001 -0.00002 -0.00007 -0.00008 -0.00003 -0.00008 -0.00003 -0.00006 -0.00001 -0.00005 -0.00001 -0.00004 -0.00010 -0.00007 -0.00005 0.00000 0.00000 0.00028 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00005 0.00001 0.00013 0.00007 0.00008 -0.00007 -0.00007 -0.00012 -0.00004 -0.00013 0.00002 -0.00001 0.00005 -0.00005 0.00001 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00006 -0.00005 0.00005 -0.00006 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00007 -0.00012 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00004 0.00006 0.00002 0.00002 0.00002 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00003 0.00004 0.00027 -0.00008 0.00007 -0.00004 -0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00005 0.00005 0.00002 0.00004 0.00001 0.00003 -0.00052 -0.00049 -0.00048 -0.00044 -0.00006 -0.00005 -0.00006 -0.00004 -0.00006 -0.00004 -0.00008 -0.00006 0.00002 0.00003 0.00001 0.00002 0.00003 0.00003 0.00001 0.00001 -0.00093 -0.00128 0.00026 -0.00003 -0.00001 -0.00005 -0.00009 -0.00007 -0.00010 -0.00005 -0.00009 -0.00001 -0.00009 -0.00001 -0.00008 0.00000 0.00011 -0.00008 0.00008 0.00007 0.00143 -0.00001 -0.00003 0.00005 -0.00002 -0.00001 0.00003 -0.00004 -0.00001 0.00005 0.00006 -0.00011 0.00005 0.00007 -0.00012 0.00005 -0.00006 0.00003 0.00003 -0.00015 0.00026 -0.00011 0.00098 0.00058 0.00063 -0.00057 -0.00056 -0.00096 -0.00008 -0.00286 0.00095 0.00187 0.00137 -0.00137 0.00128 0.00109 0.00150 -0.00003 0.00030 0.00023 0.00056 -0.00014 0.00016 -0.00041 -0.00011 0.00289 -0.00113 0.00206 -0.00196 0.00015 -0.00025 -0.00019 -0.00059 0.00020 -0.00026 -0.00010 -0.00056 -0.00009 -0.00009 0.00031 0.00032 -0.00009 -0.00009 0.00038 0.00037 -0.00100 -0.00140 0.00029 -0.00001 0.00001 -0.00003 -0.00007 -0.00006 -0.00008 -0.00004 -0.00008 0.00001 -0.00008 0.00000 -0.00007 0.00003 0.00017 -0.00006 0.00010 0.00009 0.00149 -0.00001 -0.00004 0.00005 -0.00002 0.00000 0.00003 -0.00004 -0.00001 0.00005 0.00006 -0.00012 0.00005 0.00008 -0.00013 0.00005 -0.00007 0.00004 0.00003 -0.00015 0.00024 -0.00009 0.00099 0.00061 0.00066 -0.00058 -0.00058 -0.00099 -0.00004 -0.00258 0.00087 0.00194 0.00132 -0.00140 0.00130 0.00112 0.00153 0.00000 0.00033 0.00028 0.00061 -0.00012 0.00020 -0.00040 -0.00008 0.00237 -0.00162 0.00159 -0.00240 0.00010 -0.00030 -0.00024 -0.00064 0.00015 -0.00029 -0.00018 -0.00062 -0.00007 -0.00006 0.00033 0.00034 -0.00005 -0.00007 0.00039 0.00038 2.65067 2.80404 2.37680 2.69566 2.69565 2.70476 2.66272 2.06899 2.66272 2.06893 2.67512 2.06968 2.67520 2.06973 2.07021 2.33984 2.71825 2.07651 2.08468 2.08469 2.00331 2.08144 2.10164 2.10010 2.09725 2.08014 2.10580 2.09717 2.07962 2.10640 2.09862 2.09006 2.09451 2.09869 2.09026 2.09424 2.09321 2.09497 2.09501 2.15126 1.93449 2.19743 1.82575 1.92521 1.92527 1.94124 1.94121 1.90441 3.15282 3.07655 3.14130 3.14165 0.00063 3.14138 -3.14110 1.05305 -1.05207 0.00017 -3.14131 -3.14119 0.00052 -0.00006 -3.14135 3.14130 0.00001 -3.14037 0.00037 0.00162 -3.14081 -0.00026 3.14140 3.14122 -0.00030 0.00004 -3.14148 3.14132 -0.00020 0.00024 -3.14132 -3.14143 0.00020 -0.00013 3.14143 3.14139 -0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000277 0.000069 0.008186 0.002846 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.273230e-06 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 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 12 12 12 11 12 11 4 5 9 6 13 7 14 8 15 8 16 17 10 11 18 19 20 1.4032 1.4846 1.2576 1.4265 1.4265 1.4313 1.4091 1.0949 1.4091 1.0949 1.4157 1.0952 1.4157 1.0953 1.0955 1.2382 1.4383 1.0989 1.1031 1.1031 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 11 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 1 1 2 1 1 1 18 18 19 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 12 12 12 12 5 9 9 6 13 13 7 14 14 8 15 15 8 16 16 7 17 17 2 10 10 18 19 20 19 20 20 114.6955 119.2585 120.4174 120.3241 120.1648 119.1832 120.6519 120.161 119.1539 120.6851 120.2384 119.7581 120.0035 120.2413 119.7702 119.9884 119.936 120.0305 120.0335 123.2667 110.8243 125.9089 104.5507 110.2714 110.2716 111.2583 111.256 109.1717 -DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A29 A30 A31 3 9 3 9 10 9 10 11 10 13 13 13 -1 -1 -2 180.6457 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 176.4212 179.9331 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 12 12 11 11 11 5 5 9 9 4 4 9 9 4 4 5 5 3 3 13 13 3 3 14 14 4 4 15 15 5 5 16 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 11 11 12 12 12 4 4 4 4 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 2 10 18 19 20 6 13 6 13 7 14 7 14 1 2 1 2 8 15 8 15 8 16 8 16 7 17 7 17 6 17 6 -0.0395 180.0678 -180.0462 60.2716 -60.3666 0.01 -180.0026 -179.9927 -0.0052 0.0034 -179.9976 180.0061 0.0051 -180.0659 0.1143 0.0021 -179.8177 -0.0206 180.0064 179.9922 0.0192 -0.0063 -179.9768 179.9947 0.0242 0.0176 -179.9811 -180.0094 -0.0082 -0.0041 179.9946 179.9662 -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 = 0.0001|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 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0.21726 -0.16313 0.27916 0.00344 -0.04670 -0.26128 0.04218 -0.18664 -0.04594 0.09360 0.00404 0.07196 -0.04025 -0.33668 0.00446 -0.08251 0.17328 -0.22445 0.12722 -0.09044 -0.07662 0.03385 0.03575 -0.29165 -0.05899 0.11565 0.16267 0.42723 -0.03908 0.57540 0.52788 -0.03846 -0.14005 -0.54112 -1.08804 0.18132 0.68582 -0.10121 0.12434 -0.00729 -0.07806 0.21575 -0.80337 0.78242 -1.51373 1.34968 -0.32883 0.14250 -0.18666 0.02406 0.00057 0.18546 0.00687 -0.00623 0.38038 0.41686 -0.00206 0.02507 -0.17360 -0.01657 0.00268 -0.02363 0.01679 -0.00306 0.00062 0.00037 0.06291 -0.00954 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85931 0.95294 0.86628 1.04151 1.19196 1.21594 0.18852 0.36606 0.39859 1.13250 0.85917 0.97839 0.84298 1.27151 1.07000 1.05007 0.38093 0.29341 0.31995 1.17427 0.81395 0.76066 0.36974 0.89446 0.93276 0.82859 -0.08076 -0.21570 0.15717 1.17436 0.81399 0.75430 0.54406 0.93123 0.91932 0.77929 0.08301 0.17845 0.22033 1.17436 0.81399 0.75424 0.54370 0.93437 0.91510 0.78030 0.09490 0.16172 0.22585 1.17438 0.81413 0.75696 0.50723 0.92865 0.92044 0.77729 0.01662 0.10134 0.22456 1.17438 0.81413 0.75696 0.50705 0.92669 0.92296 0.77668 0.00174 0.12190 0.21916 1.17439 0.81413 0.75763 0.51677 0.94987 0.90181 0.77044 0.15182 -0.00078 0.20414 1.17450 0.81358 0.76436 0.27879 0.98116 0.80128 0.78865 -0.04023 0.20677 0.18389 1.17438 0.81378 0.74869 0.32728 0.95824 0.82348 0.82822 0.05196 0.20290 0.18551 1.17445 0.81398 0.79934 0.20340 0.90772 0.81212 0.79967 0.09520 0.10604 0.13102 1.17427 0.81435 0.75141 0.65831 0.69035 0.99025 0.98918 0.04795 0.20326 0.20078 0.51744 0.22435 0.51759 0.22492 0.51953 0.24174 0.51953 0.24208 0.51982 0.24122 0.51542 0.24406 0.51376 0.24333 0.51377 0.24338 -1.2118 -1.5236 -1.2358 2.3058 -48.6954 -66.1842 -72.4156 -6.8557 -5.1562 -5.9821 13.7363 -3.7525 -9.9839 -6.8557 -5.1562 -5.9821 25.9934 0.0809 2.2817 -20.0481 -32.8273 -28.7425 3.8948 -0.9073 -2.2772 -0.1935 -3118.4801 -355.0774 -167.2195 -131.3262 -97.5004 4.5890 -10.8282 5.3526 7.8894 -678.0490 -697.2861 -89.5055 -48.7191 -10.0838 -7.3395 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,8,6,7,4,5,9,10,3,11,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.1/rA:20OO1C3C3C3C3C3C3C2C2C3CHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s2s10;s1;s4;s5;s6;s7;s8;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.342326 0.000000 4.829035 4.918330 0.000000 5.925764 5.513793 1.426485 0.000000 5.391383 5.989144 1.426470 2.461449 0.000000 7.229734 6.922517 2.457728 1.409086 2.831844 0.000000 6.800465 7.305224 2.457673 2.831758 1.409092 2.451225 0.000000 7.608821 7.710495 2.838818 2.449230 2.449306 1.415651 1.415693 0.000000 3.463586 3.539156 1.431315 2.480117 2.478947 3.766988 3.766194 4.270133 0.000000 2.339409 2.402534 2.669446 3.612609 3.601594 4.957734 4.949726 5.508239 1.238173 0.000000 1.403203 1.257597 4.106302 4.967951 4.995759 6.344902 6.366593 6.944961 2.675220 1.438345 0.000000 1.484579 2.729530 6.280974 7.310926 6.875778 8.647941 8.284869 9.080354 4.886540 3.698434 2.431795 0.000000 5.913848 5.070549 2.181003 1.094892 3.450261 2.181150 3.926606 3.445360 2.699422 3.583474 4.768665 7.190943 0.000000 4.927739 5.946887 2.180635 3.450022 1.094850 3.926646 2.181472 3.445611 2.696998 3.563273 4.819171 6.387123 4.348957 0.000000 8.097261 7.543957 3.449127 2.171868 3.927067 1.095225 3.443783 2.180414 4.649126 5.778079 7.106265 9.473955 2.510905 5.021870 0.000000 7.408384 8.159357 3.449196 3.927012 2.172029 3.443703 1.095256 2.180315 4.648173 5.766098 7.140829 8.879934 5.021862 2.511652 4.348771 0.000000 8.691793 8.796021 3.934359 3.440738 3.440821 2.180966 2.181035 1.095541 5.365674 6.603776 8.040471 10.166527 4.350405 4.350758 2.511597 2.511454 0.000000 2.056990 3.796402 6.819814 7.969318 7.216509 9.250018 8.612673 9.538115 5.495196 4.396261 3.313085 1.098873 7.968730 6.579881 10.141050 9.091071 10.604051 0.000000 2.134391 2.708582 6.647780 7.583265 7.336496 8.940998 8.733576 9.455064 5.245103 4.045190 2.721220 1.103114 7.374268 6.918621 9.714662 9.374107 10.542965 1.817523 0.000000 2.134398 2.710353 6.650534 7.586353 7.339440 8.944576 8.736974 9.458746 5.246986 4.046337 2.721923 1.103120 7.377109 6.921186 9.718335 9.377613 10.546848 1.817504 1.798047 0.000000 3.2897744 0.3296470 0.3002037 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 132 132 MxSgAt= 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 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= 3916 NPrTT= 20376 LenC2= 3489 LenP2D= 12106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.14D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 132 132 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -535.338804160912 -535.302911437810 0.035892723102 -535.447816400455 -0.144904962645 -535.475902636931 -0.028086236475 -535.538652875350 -0.062750238420 -535.542241031722 -0.003588156372 -535.543188206178 -0.000947174456 -535.543355712384 -0.000167506206 -535.543366473928 -0.000010761544 -535.543367846917 -0.000001372989 -535.543352909144 0.000014937773 -535.543352976353 -0.000000067208 -535.543352963921 0.000000012432 -535.543352985996 -0.000000022075 -535.543352989683 -0.000000003687 -535.543352989775 -0.000000000091 -535.543352989786 -0.000000000011 -535.543352989787 -0.000000000001 -535.543352990 18 5.336896341417e+02 -2.408739193771e+03 7.597678396640e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.76745813e-01 -5.99441930e-01 -4.86184783e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.010422633 -0.016860799 -0.013225422 0.037655729 0.032814437 0.025817975 0.024259203 0.001800796 0.001336326 -0.005463402 0.018423371 -0.006459874 -0.003870959 -0.018700716 0.006027334 -0.003311595 0.008602749 -0.003679866 -0.002599912 -0.009005485 0.003268646 -0.014100804 -0.000868399 -0.000583030 -0.060499697 -0.002568172 -0.001760433 0.057874200 -0.005274252 -0.004191277 -0.046491476 -0.009238296 -0.007457434 0.024249346 -0.003307121 -0.002530370 0.004612409 0.002996267 -0.000598071 0.004897419 -0.002515259 0.001115799 -0.002987978 0.005066304 -0.002027132 -0.002539130 -0.005336335 0.001796540 -0.006630337 -0.000367066 -0.000265591 -0.003048067 -0.004441377 -0.003581719 0.004240400 0.002435551 0.005927993 0.004177285 0.006343804 0.001069607 0.060499697 0.016251727 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -535.555611506355 -535.556286792301 -0.000675285947 -535.556258832083 0.000027960218 -535.556293083695 -0.000034251612 -535.556293301729 -0.000000218034 -535.556282505325 0.000010796404 -535.556282560848 -0.000000055523 -535.556282591198 -0.000000030350 -535.556282640827 -0.000000049629 -535.556282655493 -0.000000014666 -535.556282656247 -0.000000000754 -535.556282656264 -0.000000000017 -535.556282656280 -0.000000000016 -535.556282656 13 5.328638960696e+02 -2.388999941503e+03 7.504491046781e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809936 -18.764633 -10.045447 -9.950839 -9.950470 -9.939175 -9.929880 -9.928597 -9.928400 -9.927573 -9.925404 -9.925266 -1.008847 -0.931578 -0.800473 -0.733089 -0.698316 -0.694939 -0.658454 -0.594036 -0.564757 -0.558526 -0.500054 -0.480894 -0.445888 -0.424778 -0.424433 -0.409792 -0.403733 -0.392633 -0.380798 -0.366077 -0.351861 -0.332276 -0.323586 -0.310047 -0.290034 -0.265566 -0.258297 -0.246141 -0.230508 -0.226876 -0.102476 -0.055612 -0.036954 -0.014856 0.052817 0.059224 0.081385 0.094875 0.114210 0.119214 0.122249 0.130013 0.139988 0.144290 0.158599 0.171464 0.172676 0.185666 0.198640 0.212966 0.225054 0.242573 0.252429 0.252556 0.260450 0.279295 0.281583 0.292010 0.293861 0.318356 0.323432 0.330884 0.341999 0.350197 0.362296 0.371211 0.376475 0.379389 0.387567 0.402273 0.408311 0.425106 0.428961 0.457343 0.476103 0.480443 0.499862 0.545618 0.568229 0.571563 0.584818 0.604027 0.629912 0.650299 0.687634 0.691844 0.728125 0.739816 0.775418 0.819977 0.826140 0.853576 0.879117 0.898910 0.904159 0.907099 0.918257 0.952771 1.025731 1.044299 1.051751 1.067572 1.086394 1.097375 1.137408 1.142360 1.219715 1.262178 1.284802 1.459157 1.650139 1.706112 22.220135 22.411885 22.501245 22.517046 22.532600 22.584345 22.655862 22.659448 22.748891 22.816598 41.493580 41.536345 29.116183 29.117178 15.957518 15.958516 15.955140 15.950069 15.952479 15.954689 15.954939 15.956181 15.955858 15.955960 2.488755 2.822656 1.508467 1.708111 1.718205 1.616231 1.733008 1.652362 1.456883 1.696019 1.247975 1.641312 1.409906 1.305539 1.367227 2.148433 1.290368 1.185576 1.619708 1.228002 1.065637 1.430197 1.343350 2.183327 1.184565 1.470532 2.317895 1.139002 2.324445 1.343544 1.738462 1.384658 1.838045 1.790629 1.957661 1.803011 1.147674 1.432543 1.066560 1.803537 1.067058 1.165423 2.345245 1.306030 1.256774 1.658464 1.138341 1.484214 0.836471 1.330652 1.147662 1.280314 1.254041 1.193604 2.306977 1.497968 1.252490 1.705171 1.611003 1.308211 2.223858 1.390970 1.883034 1.603254 1.726528 1.370862 1.406982 1.495269 2.051153 2.232046 1.741762 2.363368 1.490242 1.955368 1.468441 1.892418 2.867671 1.636159 2.338619 1.810816 2.046445 3.445095 2.139588 2.032883 2.717601 2.714702 2.454555 2.076488 2.252551 2.662277 2.873093 2.624469 3.000759 2.925720 2.953501 3.324990 2.964719 2.820421 2.982481 2.502498 2.676538 3.454883 2.744648 2.637072 2.721992 2.866888 2.777682 3.219136 2.643983 2.879051 5.072180 5.354388 57.400849 57.397154 57.391620 57.397714 57.405560 57.388884 57.382398 57.396434 57.381578 57.441409 105.850232 105.841742 5.328638960696D+02 PT739.400S 2017-07-12T15:37:11.000+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 O O C C C C C C C C C C H H H H H H H H -0.213447 -0.198913 0.364880 -0.398340 -0.398525 -0.221606 -0.221663 -0.240218 0.047250 -0.114423 0.157065 -0.520115 0.258205 0.257489 0.238730 0.238394 0.238957 0.240521 0.242906 0.242852 0.00000 -9.93917 -9.92988 -9.92860 -9.92840 -9.92757 -9.92540 -9.92527 -1.00885 -0.93158 -0.80047 -0.73309 -0.69832 -0.69494 -0.65845 -0.59404 -0.56476 -0.55853 -0.50005 -0.48089 -0.44589 -0.42478 -0.42443 -0.40979 -0.40373 -0.39263 -0.38080 -0.36608 -0.35186 -0.33228 -0.32359 -0.31005 -0.29003 -0.26557 -0.25830 -0.24614 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75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80994 -18.76463 -10.04545 -9.95084 -9.95047 -9.93917 -9.92988 -9.92860 -9.92840 -9.92757 -9.92540 -9.92527 -1.00885 -0.93158 -0.80047 -0.73309 -0.69832 -0.69494 -0.65845 -0.59404 -0.56476 -0.55853 -0.50005 -0.48089 -0.44589 -0.42478 -0.42443 -0.40979 -0.40373 -0.39263 -0.38080 -0.36608 -0.35186 -0.33228 -0.32359 -0.31005 -0.29003 -0.26557 -0.25830 -0.24614 -0.23051 -0.22688 -0.10248 -0.05561 -0.03695 -0.01486 0.05282 0.05922 0.08138 0.09487 0.11421 0.11921 0.12225 0.13001 0.13999 0.14429 0.15860 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107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13245 0.85922 0.95730 0.89300 1.00972 1.13329 1.25721 0.21062 0.32854 0.47244 1.13257 0.85912 0.98014 0.86070 1.24190 1.10291 1.01899 0.38089 0.27129 0.37767 1.17432 0.81401 0.75747 0.41142 0.88547 0.93229 0.80709 -0.08242 -0.26218 0.21560 1.17442 0.81401 0.75597 0.56155 0.92278 0.93112 0.74521 0.06977 0.16674 0.23249 1.17442 0.81401 0.75573 0.56430 0.92891 0.92465 0.74529 0.09200 0.14961 0.23199 1.17442 0.81416 0.75664 0.52301 0.92153 0.93204 0.75227 0.02303 0.07677 0.24008 1.17442 0.81416 0.75688 0.52070 0.91736 0.93574 0.75277 -0.00415 0.10226 0.24166 1.17444 0.81416 0.75838 0.53563 0.94407 0.90971 0.74056 0.14573 -0.02688 0.23483 1.17453 0.81367 0.76489 0.31112 0.96621 0.81548 0.75936 -0.04834 0.24318 0.17681 1.17440 0.81388 0.74930 0.34821 0.94277 0.81301 0.82479 0.02925 0.20570 0.19574 1.17455 0.81399 0.79716 0.24359 0.89216 0.81765 0.76472 0.08203 0.05731 0.18082 1.17437 0.81433 0.75249 0.67081 0.66689 0.98335 0.97837 0.05488 0.20279 0.20226 0.51326 0.22913 0.51337 0.22973 0.51488 0.24938 0.51490 0.25001 0.51503 0.24940 0.51285 0.25234 0.50949 0.24694 0.50950 0.24697 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C H H H H H H H H -0.253803 -0.226162 0.346923 -0.374058 -0.380901 -0.213950 -0.211800 -0.230613 0.023104 -0.097028 0.176024 -0.500544 0.257604 0.256893 0.235740 0.235096 0.235565 0.234809 0.243568 0.243533 0.00000 -8.42563821e-01 -7.11997884e-01 9.15524742e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1416 -1.8097 0.2327 2.8135 -48.4249 -67.6994 -71.9755 -8.4958 0.2323 0.0866 14.2750 -4.9995 -9.2756 -8.4958 0.2323 0.0866 16.5587 -9.7658 22.3989 -32.8573 -39.9505 9.3376 12.7835 0.5545 9.5899 6.3175 -3195.1114 -430.7705 -93.3071 -170.6112 47.9045 -19.2433 13.7388 59.2560 17.9435 -730.2503 -708.3119 -100.3579 12.3971 27.0891 6.4738 0 -535.5562827 8.84E-9 1.265E-4 10.6131238,-3.7169745,-6.8961493,-6.3164455,0.172734,0.0644219 C01[X(C10H8O2)] -0.8425638 -0.7119979 0.0915525 @ 0.000260435 0.000399016 -0.000083509 0.000150402 0.000202302 -0.000109020 0.000069019 0.000024339 -0.000035564 -0.000080093 0.000027710 0.000026132 -0.000070144 -0.000048504 -0.000018367 0.000034286 -0.000058776 -0.000022817 0.000036181 0.000070507 0.000029133 0.000016191 0.000003523 -0.000003708 0.000027106 0.000018039 0.000038416 -0.000019187 -0.000069062 -0.000036352 -0.000252803 -0.000436941 0.000220218 -0.000460793 -0.000241160 0.000021388 -0.000002421 -0.000035062 -0.000009243 -0.000000717 0.000031130 -0.000001754 0.000012507 -0.000006668 0.000013191 0.000014944 0.000005186 -0.000014430 0.000038802 0.000000886 -0.000000507 0.000074835 0.000077021 -0.000016590 0.000073875 0.000008982 -0.000040336 0.000077574 0.000027531 0.000043721 152.1058 AuxInfo=1/0/N:12,8,6,7,4,5,9,10,3,11,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.1/rA:20OO1C3C3C3C3C3C3C2C2C3CHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s2s10;s1;s4;s5;s6;s7;s8;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000138378 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H8O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,8,6,7,4,5,9,10,3,11,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.1/rA:20OO1C3C3C3C3C3C3C2C2C3CHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s2s10;s1;s4;s5;s6;s7;s8;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32254.inp" -scrdir="/scratch/" chk=000138378-Freq.chk nprocshared=8 mem=21GB #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 000138378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000463 0.000128 0.011828 0.005445 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.686329e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 570.1306784191 136 320 136 42 42 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 0 152.1058 AuxInfo=1/0/N:12,8,6,7,4,5,9,10,3,11,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.1/rA:20OO1C3C3C3C3C3C3C2C2C3CHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s2s10;s1;s4;s5;s6;s7;s8;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.342326 0.000000 4.829035 4.918330 0.000000 5.925764 5.513794 1.426485 0.000000 5.391383 5.989145 1.426471 2.461449 0.000000 7.229733 6.922517 2.457728 1.409086 2.831844 0.000000 6.800465 7.305224 2.457674 2.831758 1.409091 2.451225 0.000000 7.608821 7.710495 2.838818 2.449229 2.449306 1.415651 1.415693 0.000000 3.463586 3.539156 1.431314 2.480117 2.478948 3.766988 3.766193 4.270132 0.000000 2.339409 2.402534 2.669446 3.612610 3.601595 4.957734 4.949726 5.508239 1.238174 0.000000 1.403203 1.257597 4.106301 4.967951 4.995758 6.344901 6.366593 6.944961 2.675220 1.438345 0.000000 1.484578 2.729529 6.280973 7.310926 6.875778 8.647940 8.284869 9.080353 4.886540 3.698433 2.431795 0.000000 5.913848 5.070549 2.181002 1.094892 3.450262 2.181150 3.926606 3.445360 2.699421 3.583474 4.768664 7.190943 0.000000 4.927739 5.946887 2.180635 3.450022 1.094850 3.926645 2.181472 3.445610 2.696997 3.563273 4.819170 6.387122 4.348957 0.000000 8.097260 7.543957 3.449127 2.171867 3.927066 1.095224 3.443783 2.180414 4.649125 5.778078 7.106265 9.473954 2.510905 5.021869 0.000000 7.408385 8.159357 3.449197 3.927011 2.172029 3.443703 1.095256 2.180315 4.648173 5.766099 7.140829 8.879934 5.021862 2.511652 4.348770 0.000000 8.691792 8.796021 3.934359 3.440737 3.440820 2.180966 2.181035 1.095541 5.365673 6.603776 8.040470 10.166526 4.350404 4.350757 2.511597 2.511453 0.000000 2.056990 3.796401 6.819814 7.969319 7.216510 9.250018 8.612673 9.538115 5.495196 4.396261 3.313085 1.098873 7.968730 6.579882 10.141049 9.091072 10.604051 0.000000 2.134392 2.708581 6.647780 7.583266 7.336496 8.940998 8.733576 9.455064 5.245104 4.045190 2.721220 1.103114 7.374267 6.918621 9.714661 9.374108 10.542965 1.817523 0.000000 2.134399 2.710353 6.650534 7.586353 7.339441 8.944576 8.736975 9.458747 5.246986 4.046337 2.721924 1.103121 7.377109 6.921186 9.718335 9.377614 10.546848 1.817504 1.798047 0.000000 C10H8O2 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 0 152.1058 AuxInfo=1/0/N:12,8,6,7,4,5,9,10,3,11,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.1/rA:20OO1C3C3C3C3C3C3C2C2C3CHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s2s10;s1;s4;s5;s6;s7;s8;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 3.2897748 0.3296470 0.3002038 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= 3916 NPrTT= 20376 LenC2= 3489 LenP2D= 12106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.14D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 132 132 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -535.365163690335 -535.285673803075 0.079489887259 -535.450680840443 -0.165007037368 -535.483052404823 -0.032371564380 -535.549204833876 -0.066152429053 -535.554577154550 -0.005372320674 -535.556005697046 -0.001428542496 -535.556284914410 -0.000279217364 -535.556300355849 -0.000015441439 -535.556302828884 -0.000002473035 -535.556283031747 0.000019797137 -535.556283123970 -0.000000092222 -535.556283127480 -0.000000003511 -535.556283149241 -0.000000021761 -535.556283159704 -0.000000010463 -535.556283159986 -0.000000000282 -535.556283159988 -0.000000000002 -535.556283160005 -0.000000000017 -535.556283160 18 5.328638937608e+02 -2.388999988318e+03 7.504491329783e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760400. IVT= 76206 IEndB= 76206 NGot= 2818572288 MDV= 2775097497 LenX= 2775097497 LenY= 2775078560 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= 9316 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= 2818571948 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690288. 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= 9316 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= 6.27D-15 1.59D-09 XBig12= 6.69D+02 2.25D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.27D-15 1.59D-09 XBig12= 2.66D+02 4.47D+00. 60 vectors produced by pass 2 Test12= 6.27D-15 1.59D-09 XBig12= 1.71D+00 1.54D-01. 60 vectors produced by pass 3 Test12= 6.27D-15 1.59D-09 XBig12= 5.24D-04 3.09D-03. 50 vectors produced by pass 4 Test12= 6.27D-15 1.59D-09 XBig12= 2.04D-07 6.85D-05. 11 vectors produced by pass 5 Test12= 6.27D-15 1.59D-09 XBig12= 1.74D-11 4.38D-07. 1 vectors produced by pass 6 Test12= 6.27D-15 1.59D-09 XBig12= 2.03D-15 5.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 302 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.851 3.914 106.203 -0.039 0.010 48.626 445.100 27.250 230.030 -0.106 0.073 68.883 (Enter /mnt/data/applications/G09/g09/l716.exe) PT391.500S 2017-07-12T15:38:11.000+02:00 -18.80994 -18.76464 -10.04545 -9.95084 -9.95047 -9.93918 -9.92988 -9.92860 -9.92840 -9.92757 -9.92540 -9.92526 -1.00885 -0.93158 -0.80047 -0.73309 -0.69832 -0.69494 -0.65845 -0.59404 -0.56476 -0.55853 -0.50006 -0.48089 -0.44589 -0.42478 -0.42443 -0.40979 -0.40373 -0.39263 -0.38080 -0.36608 -0.35186 -0.33228 -0.32359 -0.31005 -0.29003 -0.26557 -0.25830 -0.24614 -0.23051 -0.22688 -0.10248 -0.05561 -0.03695 -0.01486 0.05282 0.05922 0.08139 0.09487 0.11421 0.11922 0.12225 0.13001 0.13999 0.14429 0.15860 0.17146 0.17267 0.18567 0.19865 0.21297 0.22505 0.24257 0.25244 0.25256 0.26045 0.27930 0.28159 0.29201 0.29387 0.31837 0.32343 0.33088 0.34200 0.35021 0.36230 0.37120 0.37647 0.37941 0.38757 0.40228 0.40832 0.42509 0.42896 0.45735 0.47609 0.48044 0.49986 0.54560 0.56822 0.57154 0.58481 0.60402 0.62990 0.65029 0.68763 0.69184 0.72812 0.73978 0.77542 0.81997 0.82614 0.85358 0.87912 0.89890 0.90417 0.90710 0.91826 0.95277 1.02569 1.04430 1.05175 1.06759 1.08640 1.09738 1.13742 1.14237 1.21972 1.26217 1.28481 1.45914 1.65014 1.70611 22.22014 22.41189 22.50124 22.51705 22.53260 22.58435 22.65586 22.65945 22.74889 22.81660 41.49358 41.53634 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 O O C C C C C C C C C C H H H H H H H H -0.253801 -0.226166 0.346916 -0.374029 -0.380901 -0.213958 -0.211776 -0.230641 0.023143 -0.097054 0.176033 -0.500564 0.257596 0.256879 0.235736 0.235087 0.235577 0.234813 0.243572 0.243540 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.253801 -0.226166 0.346916 -0.116433 -0.124022 0.021777 0.023311 0.004936 0.023143 -0.097054 0.176033 0.221360 0.00000 -8.39465609e-01 -7.21460727e-01 1.30776101e-03 2.32850610e+02 3.91353291e+00 1.06202722e+02 -3.89261206e-02 1.04978345e-02 4.86256739e+01 -3.9033 0.0003 0.0006 0.0009 4.7380 5.3367 28.8674 47.6285 59.6253 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 28.8560 47.5250 59.6225 117.6200 141.6474 149.7014 237.7377 275.5572 292.5013 393.4641 400.3082 485.2502 548.6726 552.9291 587.9222 618.1265 694.7013 696.0471 731.0223 777.6425 831.0752 856.1292 936.9732 960.9177 984.7185 986.6258 1004.1080 1025.5647 1081.2366 1107.8805 1124.0899 1146.1291 1176.0907 1189.3426 1295.9003 1313.9047 1371.8181 1420.2499 1434.0033 1451.8664 1461.0567 1481.0241 1573.6188 1593.3062 1612.3943 2248.8521 3003.2731 3105.0295 3132.7739 3142.2244 3149.8766 3153.5598 3163.5277 3173.5508 5.0813 5.0007 4.6748 1.2056 2.9314 5.6930 5.9233 6.9892 4.3462 5.1102 2.8199 7.7239 8.7957 4.0494 7.9410 6.6738 1.9692 8.4968 5.9391 1.7387 7.0214 1.2463 1.4234 8.6593 1.3860 6.2941 1.3300 2.1809 1.6039 1.2639 6.1513 1.4309 1.0574 1.1232 4.1413 1.3916 5.7129 1.1913 2.3415 1.0501 1.0525 2.3924 5.6204 8.2889 6.9011 11.9960 1.0295 1.1046 1.0853 1.0883 1.1046 1.0931 1.0972 1.1017 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