Gaussian 09 GINC-KIMIK2064 CBGUSER 000136598 EM64L-G09RevD.01 10-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 108.0963 0 1 AuxInfo=1/0/N:9,4,8,6,7,3,5,1,2/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,9.3/rA:17C3C3C3CC3C3C3C2C2HHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s2;s8;s3;s4;s4;s4;s5;s6;s7;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30351.inp" -scrdir="/scratch/" chk=000136598.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 000136598 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 12 12 12 12 12 12 12 12 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 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 (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 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 9 2 3 4 5 8 6 10 11 12 13 7 14 7 15 16 9 17 1.395 1.395 1.4952 1.3949 1.4312 1.3948 1.0868 1.0951 1.0956 1.0951 1.3949 1.0876 1.3948 1.0861 1.0862 1.2003 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 5 1 1 6 1 1 1 11 11 12 2 2 7 3 3 7 5 5 6 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 3 4 4 5 8 8 6 10 10 11 12 13 12 13 13 7 14 14 7 15 15 6 16 16 119.9956 121.5006 118.5038 119.9936 121.0608 118.9456 120.0074 121.0135 118.9791 110.5557 111.8462 110.5602 107.1628 109.425 107.1627 120.0023 120.9552 119.0425 119.9935 120.0144 119.9922 120.0077 120.0067 119.9856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 2 8 2 8 8 9 8 9 9 17 9 17 11 13 11 13 -1 -1 -2 -2 179.9928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9814 179.9939 180.0157 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3 3 4 4 2 2 4 4 2 2 2 3 3 3 1 1 8 8 1 1 10 10 2 2 14 14 3 3 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 5 8 5 8 6 10 6 10 11 12 13 11 12 13 7 14 7 14 7 15 7 15 6 16 6 16 5 16 5 16 0.0 179.9812 -179.977 0.0041 0.0047 -179.994 179.9825 -0.0163 60.7047 -179.963 -60.6278 -119.2727 0.0596 119.3948 -0.0047 -179.9998 -179.9863 0.0186 -0.0047 -179.9973 179.9941 0.0015 0.0047 179.9973 179.9999 -0.0075 0.0 -179.9926 179.9926 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 102 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2423 LenP2D= 9076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 7.42D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00829 0.01610 0.02087 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02257 0.03310 0.06485 0.07177 0.07375 0.08025 0.13663 0.15786 0.16000 0.16000 0.16001 0.16010 0.16182 0.21165 0.21989 0.23829 0.24602 0.25042 0.33528 0.34193 0.34229 0.34304 0.35113 0.35145 0.35265 0.35286 0.37804 0.39046 0.41457 0.42278 0.45974 0.46358 0.46605 0.48943 1.03231 RFO step: Lambda=-4.32028346D-07. 1 2 3 0.00086303 0.00000168 0.00000000 0.00000146 0.00000081 0.00000081 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.70960 2.67438 2.86561 2.69184 2.71646 2.67211 2.07166 2.08991 2.08426 2.08989 2.66245 2.06913 2.67187 2.07044 2.06971 2.33551 2.03014 2.06411 2.10623 2.11284 2.09374 2.10095 2.08850 2.12158 2.07438 2.08722 1.94094 1.94118 1.94095 1.88992 1.85783 1.88997 2.10624 2.07404 2.10291 2.09267 2.09313 2.09738 2.08804 2.09529 2.09985 3.13317 3.15088 3.13880 3.14184 -0.00001 3.14159 -3.14156 0.00004 0.00000 3.14159 3.14155 -0.00005 1.03433 -3.14091 -1.03291 -2.10722 0.00072 2.10872 0.00001 -3.14158 -3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00001 0.00000 3.14159 3.14159 -0.00001 -0.00001 3.14159 3.14159 0.00000 0.00009 -0.00011 -0.00025 -0.00015 -0.00004 -0.00008 0.00004 0.00003 0.00009 0.00003 -0.00001 0.00005 0.00011 0.00001 -0.00001 -0.00001 0.00004 0.00008 -0.00003 -0.00005 0.00000 0.00001 -0.00001 -0.00006 0.00004 0.00002 -0.00004 -0.00003 -0.00004 0.00004 0.00004 0.00004 -0.00005 0.00000 0.00005 0.00000 -0.00004 0.00004 0.00003 -0.00004 0.00001 -0.00005 0.00001 -0.00010 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00015 -0.00036 -0.00005 -0.00011 -0.00017 0.00014 0.00010 0.00030 0.00010 -0.00004 0.00010 0.00020 0.00008 0.00005 0.00020 0.00018 0.00015 -0.00009 -0.00006 0.00007 0.00014 -0.00020 -0.00014 -0.00008 0.00022 -0.00026 -0.00040 -0.00025 0.00046 0.00003 0.00046 -0.00023 -0.00004 0.00027 0.00001 -0.00017 0.00016 0.00014 -0.00021 0.00007 -0.00085 0.00076 -0.00057 -0.00408 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00002 0.00016 -0.00012 0.00001 0.00016 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00015 -0.00005 -0.00026 -0.00020 0.00001 0.00002 -0.00003 -0.00001 -0.00008 -0.00001 0.00001 0.00002 0.00001 -0.00004 -0.00006 -0.00018 -0.00008 0.00009 0.00000 -0.00009 -0.00008 -0.00008 0.00016 -0.00008 0.00022 -0.00014 0.00003 0.00026 0.00002 -0.00023 0.00012 -0.00023 0.00007 -0.00003 -0.00003 0.00002 -0.00005 0.00003 -0.00001 0.00002 -0.00001 -0.00086 0.00006 -0.00003 -0.00033 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00004 -0.00013 0.00003 -0.00006 -0.00015 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00018 -0.00020 -0.00062 -0.00025 -0.00010 -0.00015 0.00011 0.00009 0.00022 0.00009 -0.00003 0.00011 0.00021 0.00004 -0.00001 0.00002 0.00010 0.00024 -0.00009 -0.00015 -0.00002 0.00005 -0.00004 -0.00022 0.00014 0.00008 -0.00023 -0.00014 -0.00022 0.00024 0.00015 0.00023 -0.00017 -0.00007 0.00024 0.00003 -0.00022 0.00019 0.00013 -0.00019 0.00006 -0.00171 0.00082 -0.00059 -0.00441 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00007 -0.00002 0.00003 -0.00009 -0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 2.70978 2.67417 2.86498 2.69159 2.71637 2.67197 2.07177 2.09000 2.08447 2.08998 2.66242 2.06924 2.67208 2.07047 2.06971 2.33554 2.03024 2.06435 2.10614 2.11269 2.09372 2.10100 2.08846 2.12136 2.07452 2.08731 1.94071 1.94104 1.94073 1.89016 1.85798 1.89020 2.10607 2.07396 2.10315 2.09270 2.09292 2.09757 2.08817 2.09510 2.09991 3.13146 3.15170 3.13820 3.13743 0.00001 3.14159 -3.14156 0.00002 -0.00002 3.14158 3.14155 -0.00004 1.03426 -3.14094 -1.03288 -2.10731 0.00068 2.10873 -0.00001 -3.14159 -3.14159 0.00002 0.00001 -3.14159 -3.14158 0.00000 0.00000 -3.14158 3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000247 0.000052 0.004147 0.000863 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.144172e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 9 2 3 4 5 8 6 10 11 12 13 7 14 7 15 16 9 17 1.4339 1.4152 1.5164 1.4245 1.4375 1.414 1.0963 1.1059 1.1029 1.1059 1.4089 1.0949 1.4139 1.0956 1.0952 1.2359 1.0743 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 1 1 5 1 1 6 1 1 1 11 11 12 2 2 7 3 3 7 5 5 6 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 3 4 4 5 8 8 6 10 10 11 12 13 12 13 13 7 14 14 7 15 15 6 16 16 118.2648 120.6783 121.0569 119.9622 120.3754 119.6624 121.5576 118.8533 119.5891 111.2078 111.2215 111.2083 108.2846 106.4456 108.2871 120.6784 118.8335 120.488 119.9012 119.9278 120.171 119.6359 120.0514 120.3127 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 2 8 2 8 9 8 9 17 9 11 13 11 -1 -1 -2 179.5177 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 180.5321 179.8399 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 3 3 4 4 2 2 4 4 2 2 2 3 3 3 1 1 8 8 1 1 10 10 2 2 14 14 3 3 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 5 8 5 8 6 10 6 10 11 12 13 11 12 13 7 14 7 14 7 15 7 15 6 16 6 16 5 16 5 -0.0003 180.0 -179.998 0.0023 -0.0002 179.9998 179.9975 -0.0026 59.2628 -179.9611 -59.1815 -120.7348 0.0413 120.8209 0.0004 -179.9994 -179.9999 0.0003 0.0007 -179.9998 -179.9993 0.0003 0.0001 -180.0002 179.9999 -0.0004 -0.0006 179.9997 -180.0002 -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 0 108.0963 AuxInfo=1/0/N:9,4,8,6,7,3,5,1,2/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,9.3/rA:17C3C3C3CC3C3C3C2C2HHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s2;s8;s3;s4;s4;s4;s5;s6;s7;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.395006 0.000000 1.394955 2.416124 0.000000 1.495223 2.522196 2.484415 0.000000 2.416037 1.394883 2.789698 3.797702 0.000000 2.416112 2.789935 1.394826 3.772761 2.416042 0.000000 2.789735 2.416026 2.415830 4.284623 1.394872 1.394825 0.000000 2.460644 1.431243 3.733461 2.915126 2.434461 4.221015 3.716208 0.000000 3.557915 2.631547 4.887831 3.667077 3.524807 5.421252 4.863728 1.200304 0.000000 2.165492 3.407767 1.086821 2.695752 3.876396 2.143741 3.393773 4.622354 5.718706 0.000000 2.141232 2.842118 3.203547 1.095126 4.152950 4.408227 4.787869 2.903866 3.447870 3.445746 0.000000 2.157593 3.434303 2.577094 1.095601 4.573605 3.970555 4.785672 3.997077 4.758302 2.319856 1.762881 0.000000 2.141267 2.841672 3.204303 1.095098 4.152888 4.408965 4.788268 2.902846 3.446565 3.446811 1.787801 1.762857 0.000000 3.408004 2.165430 3.877145 4.684596 1.087557 3.395054 2.145071 2.666226 3.506773 4.963752 4.929299 5.548245 4.929038 0.000000 3.400389 3.875993 2.154201 4.637783 3.400162 1.086058 2.153964 5.307055 6.507272 2.464668 5.297485 4.639214 5.298459 4.289112 0.000000 3.875890 3.400351 3.400044 5.370740 2.154242 2.153975 1.086155 4.586978 5.669963 4.287811 5.854362 5.849493 5.854836 2.466045 2.480567 0.000000 4.574833 3.696457 5.927205 4.499874 4.538967 6.486126 5.899505 2.265215 1.064910 6.721067 4.166935 5.564532 4.165574 4.394867 7.572131 6.664654 0.000000 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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 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 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 1.17436 0.81386 0.75986 0.36839 0.93044 0.91452 0.75731 -0.08533 -0.16204 0.20022 1.17424 0.81386 0.75774 0.39700 0.89364 0.94548 0.82341 0.00159 -0.17145 0.20994 1.17436 0.81402 0.75380 0.52584 0.92525 0.94090 0.76879 0.08448 0.19906 0.24913 1.17415 0.81428 0.72461 0.72103 0.93026 0.88992 0.93509 0.21992 0.17301 0.23179 1.17436 0.81397 0.75512 0.53185 0.93060 0.94163 0.75590 0.08139 0.16086 0.23842 1.17439 0.81411 0.75798 0.50393 0.94784 0.92387 0.75038 0.15741 -0.03768 0.23782 1.17437 0.81415 0.75507 0.50845 0.92824 0.93748 0.76441 0.01730 0.09154 0.24463 1.17450 0.81368 0.76662 0.21205 0.97508 0.80717 0.80352 -0.06130 0.16326 0.18265 1.17448 0.81404 0.74140 0.53840 0.99242 0.80069 0.79408 0.15984 0.25087 0.23487 0.52057 0.23626 0.51077 0.24939 0.51553 0.25737 0.51078 0.24938 0.51816 0.22761 0.52061 0.24522 0.52015 0.24413 0.50337 0.21591 -0.4611 -0.4406 0.0009 0.6378 -44.6162 -47.5417 -56.6635 -0.0257 -0.0002 0.0001 4.9909 2.0654 -7.0564 -0.0257 -0.0002 0.0001 15.8869 9.2999 -0.0008 -7.2506 7.5356 0.0068 2.5309 0.3277 0.0003 -0.0001 -761.5379 -519.3194 -69.0438 32.9722 0.0092 4.8086 0.0052 0.0047 -0.0065 -248.4330 -195.3594 -109.7942 0.0088 -0.0012 -0.6891 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:9,4,8,6,7,3,5,1,2/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,9.3/rA:17C3C3C3CC3C3C3C2C2HHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s2;s8;s3;s4;s4;s4;s5;s6;s7;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.433858 0.000000 1.415220 2.445539 0.000000 1.516413 2.564023 2.552766 0.000000 2.474910 1.424461 2.815475 3.868237 0.000000 2.469196 2.834847 1.414022 3.859924 2.440120 0.000000 2.859585 2.462125 2.447825 4.375997 1.408907 1.413893 0.000000 2.491352 1.437491 3.767960 2.935144 2.474306 4.272211 3.768966 0.000000 3.612814 2.673366 4.953774 3.690205 3.601690 5.508110 4.953533 1.235901 0.000000 2.168419 3.438531 1.096273 2.747525 3.911735 2.175346 3.438677 4.654238 5.777358 0.000000 2.176225 2.880338 3.288599 1.105934 4.224188 4.510166 4.886638 2.907725 3.440466 3.522369 0.000000 2.174120 3.481586 2.652150 1.102940 4.648782 4.064469 4.883562 4.024104 4.787865 2.382613 1.790237 0.000000 2.176224 2.879804 3.289088 1.105924 4.223849 4.510549 4.886676 2.906622 3.439183 3.523160 1.771631 1.790257 0.000000 3.459449 2.175396 3.910317 4.737466 1.094934 3.437198 2.179280 2.679641 3.554803 5.006589 4.975169 5.610822 4.974639 0.000000 3.455870 3.930449 2.178466 4.730506 3.434942 1.095627 2.180962 5.367835 6.603735 2.501955 5.408941 4.739846 5.409496 4.346898 0.000000 3.954831 3.453578 3.442660 5.471243 2.174874 2.182162 1.095246 4.647421 5.767645 4.345719 5.961750 5.958636 5.961794 2.512909 2.517329 0.000000 4.637683 3.747661 6.002853 4.527264 4.624406 6.582362 5.998096 2.310181 1.074305 6.788515 4.159617 5.596423 4.159729 4.452012 7.677989 6.771095 0.000000 2.8208239 1.4468586 0.9620938 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2422 LenP2D= 9029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 8.01D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -347.044194565737 -347.109898888995 -0.065704323258 -347.197055066713 -0.087156177718 -347.196225467848 0.000829598866 -347.200008323650 -0.003782855803 -347.200434703253 -0.000426379603 -347.200471624726 -0.000036921473 -347.200473522686 -0.000001897960 -347.200522891304 -0.000049368619 -347.200522963094 -0.000000071789 -347.200522954355 0.000000008739 -347.200522983280 -0.000000028925 -347.200522983979 -0.000000000699 -347.200522984026 -0.000000000047 -347.200522984027 -0.000000000001 -347.200522984033 -0.000000000005 -347.200522984 16 3.458635373332e+02 -1.565986461126e+03 4.927552539040e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17086135. IVT= 53564 IEndB= 53564 NGot= 402653184 MDV= 386516665 LenX= 386516665 LenY= 386504988 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.81421316e-01 -1.73329188e-01 3.40732282e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.003483486 -0.027290424 0.000018806 0.021468968 0.009535353 0.000017199 -0.008606138 -0.000176720 -0.000012596 0.002699882 -0.005883024 -0.000007539 -0.008003901 0.017615373 -0.000015369 -0.013381710 -0.000681481 0.000007325 -0.004771592 0.010977388 0.000005502 -0.063047630 -0.007804063 -0.000021418 0.064638034 0.006033021 0.000010267 0.000164768 -0.006268221 -0.000001004 0.007783457 -0.000867953 0.002773962 -0.004215754 -0.003223232 -0.000001597 0.007797200 -0.000865372 -0.002772366 0.004711716 0.003060742 0.000003939 -0.006763634 -0.000378470 -0.000001769 -0.003419657 0.005350486 -0.000002734 0.006429476 0.000866597 -0.000000609 0.064638034 0.014510239 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -347.207570746529 -347.207635801009 -0.000065054481 -347.207635596485 0.000000204524 -347.207636041873 -0.000000445389 -347.207689832793 -0.000053790919 -347.207689880808 -0.000000048015 -347.207689895569 -0.000000014761 -347.207689916226 -0.000000020657 -347.207689923770 -0.000000007544 -347.207689924036 -0.000000000266 -347.207689924058 -0.000000000022 -347.207689924062 -0.000000000004 -347.207689924 12 3.452564834849e+02 -1.553914723523e+03 4.870712269984e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17085067. IVT= 53564 IEndB= 53564 NGot= 402653184 MDV= 386516665 LenX= 386516665 LenY= 386504988 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= 5671 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 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 -9.932137 -9.924350 -9.915699 -9.912468 -9.911245 -9.909131 -9.907864 -9.906393 -9.891723 -0.788089 -0.713310 -0.698848 -0.660049 -0.622544 -0.564824 -0.536112 -0.489481 -0.457655 -0.422616 -0.419366 -0.384718 -0.375441 -0.368528 -0.343674 -0.324227 -0.311136 -0.307546 -0.275918 -0.243931 -0.224666 -0.207541 -0.063437 -0.037992 0.005685 0.039514 0.091198 0.102039 0.110142 0.114600 0.131011 0.137544 0.144742 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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 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 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 1.17444 0.81390 0.75826 0.41250 0.91676 0.89756 0.74797 -0.08620 -0.15424 0.20541 1.17431 0.81393 0.75465 0.44190 0.88152 0.92951 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-1.73644871e-01 -1.84653994e-01 1.83054916e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4414 -0.4693 0.0047 0.6443 -44.1851 -47.5219 -57.3250 -0.3071 0.0176 0.0022 5.4922 2.1554 -7.6476 -0.3071 0.0176 0.0022 17.6952 8.6388 0.0219 -7.1701 7.4169 0.0901 2.7652 0.2879 0.0084 0.0124 -778.5957 -532.3506 -70.5363 36.3658 0.3902 8.0538 0.0169 0.0972 0.0172 -255.9781 -203.0964 -113.5602 0.0566 0.0372 1.0030 0 -347.2076899 4.428E-9 5.939E-5 4.0833295,1.6025045,-5.685834,-0.2283198,0.0130851,0.0016238 C01 [X(C9H8)] -0.1736449 -0.184654 0.0018305 @ -0.000043664 -0.000171102 -0.000000233 0.000021495 0.000138863 -0.000034677 0.000060995 -0.000010801 0.000002165 -0.000087213 0.000182274 -0.000000998 0.000042767 -0.000083407 -0.000001904 0.000029962 -0.000092035 -0.000000599 0.000063035 0.000024514 0.000004091 -0.000041611 0.000093444 0.000004565 -0.000040964 -0.000092903 0.000105967 -0.000027779 -0.000033903 0.000000283 0.000003815 0.000033783 0.000038037 -0.000074602 -0.000053480 0.000000259 0.000005213 0.000032340 -0.000039328 0.000039976 0.000030652 -0.000001404 -0.000010318 -0.000038046 -0.000000814 0.000021407 0.000007411 -0.000000014 0.000037486 0.000032396 -0.000075395 108.0963 AuxInfo=1/0/N:9,4,8,6,7,3,5,1,2/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,9.3/rA:17C3C3C3CC3C3C3C2C2HHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s2;s8;s3;s4;s4;s4;s5;s6;s7;s9;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000136598 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C9H8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.0963 0 1 AuxInfo=1/0/N:9,4,8,6,7,3,5,1,2/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,9.3/rA:17C3C3C3CC3C3C3C2C2HHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s2;s8;s3;s4;s4;s4;s5;s6;s7;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12505.inp" -scrdir="/scratch/" chk=000136598-Freq.chk nprocshared=4 mem=3GB #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 000136598 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 12 12 12 12 12 12 12 12 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 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 (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| 0.000186 0.000062 0.004126 0.001343 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.321616e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 374.3793373880 106 248 106 31 31 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:9,4,8,6,7,3,5,1,2/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,9.3/rA:17C3C3C3CC3C3C3C2C2HHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s2;s8;s3;s4;s4;s4;s5;s6;s7;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.433859 0.000000 1.415220 2.445539 0.000000 1.516412 2.564023 2.552765 0.000000 2.474911 1.424461 2.815475 3.868236 0.000000 2.469196 2.834846 1.414021 3.859923 2.440119 0.000000 2.859586 2.462124 2.447825 4.375996 1.408906 1.413893 0.000000 2.491352 1.437492 3.767960 2.935144 2.474307 4.272210 3.768966 0.000000 3.612814 2.673367 4.953774 3.690205 3.601690 5.508109 4.953532 1.235901 0.000000 2.168420 3.438531 1.096274 2.747525 3.911735 2.175346 3.438677 4.654238 5.777359 0.000000 2.176225 2.880339 3.288599 1.105935 4.224189 4.510166 4.886638 2.907725 3.440466 3.522370 0.000000 2.174120 3.481586 2.652150 1.102941 4.648782 4.064469 4.883561 4.024104 4.787866 2.382614 1.790237 0.000000 2.176224 2.879804 3.289088 1.105925 4.223849 4.510549 4.886676 2.906621 3.439182 3.523161 1.771631 1.790258 0.000000 3.459450 2.175395 3.910317 4.737465 1.094934 3.437197 2.179279 2.679641 3.554803 5.006589 4.975170 5.610822 4.974639 0.000000 3.455870 3.930449 2.178466 4.730506 3.434942 1.095628 2.180962 5.367836 6.603735 2.501955 5.408941 4.739846 5.409496 4.346898 0.000000 3.954832 3.453578 3.442660 5.471242 2.174874 2.182162 1.095246 4.647422 5.767645 4.345719 5.961750 5.958636 5.961794 2.512908 2.517329 0.000000 4.637683 3.747662 6.002853 4.527265 4.624407 6.582362 5.998096 2.310181 1.074305 6.788515 4.159618 5.596423 4.159728 4.452012 7.677989 6.771095 0.000000 C9H8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:9,4,8,6,7,3,5,1,2/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,9.3/rA:17C3C3C3CC3C3C3C2C2HHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s2;s8;s3;s4;s4;s4;s5;s6;s7;s9;/rC:;;;;;;;;;;;;;;;;; 2.8208240 1.4468588 0.9620939 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= 2485 NPrTT= 12774 LenC2= 2422 LenP2D= 9029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 8.01D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -347.067422339624 -347.125405678154 -0.057983338531 -347.202950476649 -0.077544798495 -347.202554234469 0.000396242180 -347.207509350325 -0.004955115856 -347.207635711945 -0.000126361620 -347.207638322889 -0.000002610945 -347.207641141135 -0.000002818245 -347.207683523870 -0.000042382735 -347.207683584780 -0.000000060910 -347.207683580738 0.000000004042 -347.207683649177 -0.000000068439 -347.207683657918 -0.000000008740 -347.207683658124 -0.000000000206 -347.207683658144 -0.000000000021 -347.207683658147 -0.000000000002 -347.207683658 16 3.452564913118e+02 -1.553914618459e+03 4.870711061010e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17085243. IVT= 53740 IEndB= 53740 NGot= 402653184 MDV= 386516489 LenX= 386516489 LenY= 386504812 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= 5671 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17080523. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.31D-15 1.85D-09 XBig12= 3.89D+02 1.51D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.31D-15 1.85D-09 XBig12= 9.15D+01 2.55D+00. 51 vectors produced by pass 2 Test12= 4.31D-15 1.85D-09 XBig12= 1.54D+00 2.48D-01. 51 vectors produced by pass 3 Test12= 4.31D-15 1.85D-09 XBig12= 7.36D-04 4.91D-03. 32 vectors produced by pass 4 Test12= 4.31D-15 1.85D-09 XBig12= 7.94D-08 4.30D-05. 7 vectors produced by pass 5 Test12= 4.31D-15 1.85D-09 XBig12= 4.84D-12 2.51D-07. 1 vectors produced by pass 6 Test12= 4.31D-15 1.85D-09 XBig12= 9.41D-16 4.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 244 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.327 4.731 95.448 0.031 0.009 42.463 312.839 16.564 180.741 0.098 0.025 61.763 (Enter /mnt/data/applications/G09/g09/l716.exe) PT341S 2017-07-10T17:43:03.000+02:00 -9.93214 -9.92436 -9.91570 -9.91247 -9.91124 -9.90913 -9.90786 -9.90640 -9.89172 -0.78808 -0.71331 -0.69885 -0.66005 -0.62255 -0.56483 -0.53611 -0.48948 -0.45765 -0.42262 -0.41937 -0.38473 -0.37544 -0.36853 -0.34367 -0.32423 -0.31114 -0.30755 -0.27592 -0.24393 -0.22467 -0.20754 -0.06344 -0.03799 0.00568 0.03951 0.09120 0.10203 0.11014 0.11460 0.13100 0.13754 0.14474 0.14960 0.16239 0.17705 0.17945 0.20010 0.22119 0.23841 0.24307 0.25550 0.27928 0.28551 0.30126 0.31361 0.33778 0.34487 0.34754 0.35476 0.37332 0.37453 0.38626 0.39709 0.40480 0.41100 0.42278 0.42600 0.43852 0.47324 0.49059 0.51959 0.52810 0.54209 0.57714 0.61137 0.61848 0.66037 0.70835 0.75577 0.76397 0.86441 0.89044 0.92158 0.93855 0.94289 0.98679 0.99439 1.06857 1.08042 1.08862 1.12033 1.17986 1.19995 1.28030 1.28983 1.31826 1.45638 22.26549 22.48085 22.57051 22.58040 22.62892 22.67466 22.68689 22.76425 22.77966 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C C C C C C C H H H H H H H H 0.313687 0.160617 -0.410949 -0.808351 -0.371650 -0.226365 -0.229958 0.135757 -0.490854 0.233754 0.240718 0.223716 0.240745 0.248514 0.228820 0.231540 0.280258 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 0.313687 0.160617 -0.177194 -0.103172 -0.123135 0.002455 0.001583 0.135757 -0.210597 0.00000 1.60205870e-01 1.96434127e-01 1.83049873e-03 1.46326630e+02 4.73121312e+00 9.54477394e+01 3.10949643e-02 9.37862990e-03 4.24627569e+01 -13.6954 -10.4279 -0.0006 -0.0005 -0.0004 9.1490 88.1215 130.4802 134.6526 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 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 88.1043 130.4789 134.6487 213.5526 329.2131 370.0773 445.5874 460.4053 526.2237 561.7149 572.5334 610.2937 645.8187 713.2655 727.8408 772.0323 813.2477 878.5385 954.8680 987.1826 991.5866 1043.1629 1045.9155 1106.5897 1175.0622 1189.4537 1225.8333 1282.5968 1363.5339 1401.4469 1427.0599 1462.2091 1472.8663 1478.5274 1572.6941 1609.0130 2124.6142 2981.4283 3059.2268 3091.5310 3124.7176 3137.1388 3150.7444 3167.6576 3429.4143 1.0492 3.4470 3.7563 3.1778 2.9646 3.9609 6.2388 2.9393 5.3591 4.1165 6.2800 1.2360 1.2328 5.0755 2.4032 1.4409 4.8710 1.3111 1.3867 1.6011 1.3316 2.1855 1.5541 2.0106 1.0599 2.4964 2.6133 1.4763 7.2859 1.2466 1.9665 1.0446 1.5203 1.7419 6.3303 6.0473 6.2742 1.0371 1.0969 1.0995 1.0861 1.0890 1.0946 1.1008 1.1551 0.0048 0.0346 0.0401 0.0854 0.1893 0.3196 0.7298 0.3671 0.8743 0.7653 1.2129 0.2712 0.3029 1.5214 0.7501 0.5060 1.8981 0.5962 0.7449 0.9193 0.7714 1.4012 1.0017 1.4506 0.8623 2.0810 2.3137 1.4309 7.9812 1.4425 2.3595 1.3159 1.9432 2.2435 9.2249 9.2242 16.6866 5.4315 6.0486 6.1913 6.2481 6.3148 6.4025 6.5078 8.0040 0.6850 0.6392 0.6311 6.3030 2.0970 0.8899 2.0711 6.4579 1.4398 2.5946 0.1716 68.9380 64.9901 1.7423 12.1405 78.4211 1.2151 0.8907 1.7012 1.3686 0.0005 8.2782 8.8711 8.4976 0.3968 0.8311 0.0592 0.7731 0.8101 15.5602 2.2587 13.9238 17.7540 22.9828 0.2452 2.5164 9.3953 19.7361 16.3676 20.0149 4.7713 8.3629 28.0593 23.5364 85.6453 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.03 -0.41 -0.28 -0.35 0.00 0.00 0.50 0.41 0.28 -0.35 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.14 0.00 0.00 -0.16 0.00 0.00 0.15 0.00 0.00 0.21 0.00 0.00 -0.20 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 -0.25 0.00 0.00 -0.28 -0.09 -0.15 0.08 0.00 0.00 0.37 0.09 0.15 0.08 0.00 0.00 0.34 0.00 0.00 -0.39 0.00 0.00 0.07 0.00 0.00 -0.47 0.04 0.09 0.00 -0.04 0.12 0.00 0.05 -0.01 0.00 0.13 0.17 0.00 -0.10 0.07 0.00 -0.01 -0.06 0.00 -0.09 -0.03 0.00 -0.03 0.05 0.00 0.03 -0.38 0.00 0.11 -0.03 0.00 0.13 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