Gaussian 09 GINC-KIMIK2077 CBGUSER 000062849 EM64L-G09RevD.01 2-Jun-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 160.17099999999994 0 1 AuxInfo=1/0/N:8,9,7,6,3,4,5,2,1/E:(6,7)/CRV:6.1,7.1/rA:19SSOO1O1CCCCHHHHHHHHHH/rB:s1;;s1;s1;s3;s2s6;s6;s1;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2686.inp" -scrdir="/scratch/" chk=000062849.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 000062849 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 32 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 3 6 6 6 7 7 8 8 8 9 9 9 2 4 5 9 7 6 19 7 8 10 11 12 13 14 15 16 17 18 2.0959 1.4503 1.4503 1.7732 1.8202 1.4258 0.9724 1.5284 1.523 1.0956 1.0946 1.0952 1.0943 1.0958 1.0954 1.0915 1.0917 1.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A31 A32 2 2 2 4 4 5 1 6 3 3 3 7 7 8 2 2 2 6 6 11 6 6 6 13 13 14 1 1 1 16 16 17 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 5 9 5 9 9 7 19 7 8 10 8 10 10 6 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 107.5435 107.5448 105.1248 120.8546 107.3699 107.3752 102.175 108.0247 110.0588 107.3798 108.0643 110.8257 111.0159 109.3866 111.2292 108.69 107.4519 110.4408 110.4708 108.4589 111.2398 111.2288 110.382 108.6377 108.5397 106.662 109.0127 109.0081 108.1504 110.8289 109.8964 109.89 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 4 5 9 2 2 2 4 4 4 5 5 5 1 1 1 19 19 19 3 3 3 8 8 8 10 10 10 3 3 3 7 7 7 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 2 2 2 9 9 9 9 9 9 9 9 9 7 7 7 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 16 17 18 16 17 18 16 17 18 6 11 12 7 8 10 2 11 12 2 11 12 2 11 12 13 14 15 13 14 15 13 14 15 65.811 -65.7999 -179.9977 -60.5447 60.5521 179.9985 53.7677 174.8646 -65.6891 -174.8609 -53.7641 65.6823 179.9999 -58.2016 58.9746 -57.4926 63.2295 -178.8699 -62.0112 177.2144 57.2269 179.3615 58.5871 -61.4004 57.5866 -63.1878 176.8247 178.4383 -60.3088 57.8858 -61.3253 59.9276 178.1223 61.3999 -177.3472 -59.1526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 114 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 19 19 19 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= 3403 NPrTT= 16148 LenC2= 3132 LenP2D= 9990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 5.18D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00275 0.00449 0.00506 0.00722 0.01169 0.01329 0.03786 0.04721 0.05011 0.05553 0.05620 0.05686 0.06602 0.06646 0.06806 0.07552 0.08640 0.09323 0.11747 0.13201 0.13678 0.14938 0.15981 0.16004 0.16049 0.16117 0.16244 0.16448 0.17616 0.18047 0.19344 0.21387 0.23153 0.24506 0.28062 0.29628 0.30221 0.32211 0.34068 0.34161 0.34194 0.34273 0.34488 0.34573 0.34653 0.34725 0.35524 0.39955 0.51241 0.53089 0.91032 RFO step: Lambda=-1.29304108D-07. 1 2 3 0.00144428 0.00000127 0.00000000 0.00000059 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 4.68212 3.10287 3.07421 3.60027 3.55627 2.79692 1.87592 2.90427 2.90955 2.08471 2.10603 2.08711 2.08816 2.09281 2.08529 2.07383 2.07589 2.07693 1.83413 1.98157 1.76363 2.09910 1.87397 1.88010 1.62909 1.89700 1.92949 1.94509 1.79887 1.94975 1.90963 1.92522 1.94006 1.85058 1.87943 1.93724 1.95435 1.89816 1.94100 1.94178 1.91266 1.88316 1.89294 1.89086 1.85266 1.85281 1.84882 1.96132 1.97246 1.96403 0.19594 -2.13201 2.14326 -1.00720 1.08316 -3.10844 0.90942 2.99979 -1.19182 -3.08955 -0.99918 1.09240 -2.14008 -0.03301 1.99645 -1.17384 1.00560 3.07017 -0.94175 -2.99697 1.16122 -3.11854 1.10943 -1.01557 1.02767 -1.02754 3.13064 3.02007 -1.16332 0.92732 -1.09505 1.00475 3.09539 1.03297 3.13277 -1.05977 0.00004 0.00006 -0.00011 -0.00001 -0.00003 -0.00003 0.00000 -0.00004 0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 -0.00006 0.00009 0.00002 -0.00005 0.00001 -0.00007 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00005 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00011 -0.00011 0.00002 -0.00010 -0.00036 -0.00003 0.00005 0.00012 0.00000 0.00012 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00005 -0.00046 0.00047 0.00024 -0.00015 0.00001 0.00019 0.00010 0.00024 0.00013 0.00010 -0.00017 -0.00016 -0.00012 0.00039 0.00000 -0.00003 -0.00011 -0.00005 -0.00020 0.00005 0.00002 -0.00004 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00002 -0.00136 -0.00128 -0.00137 -0.00025 -0.00028 -0.00027 -0.00016 -0.00019 -0.00018 0.00004 0.00002 0.00003 0.00113 0.00121 0.00097 -0.00008 -0.00004 -0.00006 -0.00047 -0.00065 -0.00028 -0.00069 -0.00087 -0.00050 -0.00031 -0.00049 -0.00011 -0.00049 -0.00046 -0.00048 -0.00021 -0.00018 -0.00020 -0.00062 -0.00058 -0.00060 0.00029 0.00004 -0.00012 0.00003 -0.00008 -0.00005 0.00002 -0.00005 0.00002 -0.00003 -0.00011 0.00000 -0.00007 -0.00002 -0.00005 -0.00004 -0.00007 -0.00006 0.00011 -0.00043 0.00042 0.00008 -0.00016 0.00005 -0.00045 0.00015 -0.00005 -0.00004 -0.00004 -0.00010 0.00017 0.00007 0.00013 -0.00006 -0.00004 -0.00008 -0.00011 0.00015 -0.00011 -0.00013 0.00007 0.00008 0.00008 0.00002 -0.00006 0.00000 -0.00024 0.00021 -0.00003 0.00008 0.00039 0.00053 0.00040 -0.00024 -0.00003 -0.00005 0.00000 0.00021 0.00019 0.00002 0.00023 0.00021 0.00050 0.00045 0.00058 0.00045 0.00026 0.00029 -0.00046 -0.00043 -0.00049 -0.00030 -0.00027 -0.00033 -0.00044 -0.00041 -0.00047 0.00013 0.00006 0.00005 -0.00004 -0.00011 -0.00012 0.00016 0.00010 0.00009 0.00035 0.00015 -0.00023 0.00004 -0.00018 -0.00041 -0.00002 0.00001 0.00014 -0.00003 0.00001 0.00001 -0.00006 -0.00002 -0.00003 -0.00003 -0.00006 -0.00006 0.00007 -0.00090 0.00089 0.00032 -0.00032 0.00006 -0.00026 0.00025 0.00019 0.00008 0.00006 -0.00027 0.00002 -0.00006 0.00053 -0.00006 -0.00007 -0.00019 -0.00016 -0.00005 -0.00005 -0.00011 0.00003 0.00007 0.00006 0.00001 -0.00004 0.00000 -0.00025 0.00017 -0.00002 0.00010 -0.00097 -0.00076 -0.00097 -0.00049 -0.00031 -0.00032 -0.00016 0.00002 0.00001 0.00006 0.00024 0.00023 0.00163 0.00166 0.00154 0.00037 0.00022 0.00023 -0.00094 -0.00108 -0.00077 -0.00099 -0.00114 -0.00083 -0.00075 -0.00089 -0.00058 -0.00036 -0.00039 -0.00042 -0.00025 -0.00028 -0.00031 -0.00046 -0.00049 -0.00052 4.68247 3.10302 3.07398 3.60032 3.55609 2.79652 1.87591 2.90428 2.90969 2.08468 2.10604 2.08713 2.08810 2.09279 2.08525 2.07379 2.07583 2.07687 1.83420 1.98068 1.76453 2.09942 1.87365 1.88016 1.62883 1.89724 1.92968 1.94518 1.79893 1.94948 1.90965 1.92516 1.94059 1.85052 1.87936 1.93705 1.95418 1.89811 1.94095 1.94167 1.91269 1.88323 1.89300 1.89088 1.85261 1.85281 1.84857 1.96149 1.97244 1.96413 0.19497 -2.13277 2.14230 -1.00769 1.08285 -3.10876 0.90926 2.99981 -1.19181 -3.08948 -0.99894 1.09263 -2.13845 -0.03135 1.99800 -1.17347 1.00583 3.07040 -0.94269 -2.99805 1.16045 -3.11953 1.10829 -1.01640 1.02693 -1.02844 3.13006 3.01970 -1.16371 0.92690 -1.09531 1.00446 3.09508 1.03252 3.13229 -1.06029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000026 0.004902 0.001444 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.901890e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 3 3 6 6 6 7 7 8 8 8 9 9 9 2 4 5 9 7 6 19 7 8 10 11 12 13 14 15 16 17 18 2.4777 1.642 1.6268 1.9052 1.8819 1.4801 0.9927 1.5369 1.5397 1.1032 1.1145 1.1045 1.105 1.1075 1.1035 1.0974 1.0985 1.0991 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 2 4 4 5 1 6 3 3 3 7 7 8 2 2 2 6 6 11 6 6 6 13 13 14 1 1 1 16 16 17 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 5 9 5 9 9 7 19 7 8 10 8 10 10 6 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 105.0881 113.5358 101.0488 120.2693 107.3703 107.7215 93.3401 108.69 110.5517 111.4457 103.0675 111.7126 109.414 110.3068 111.1575 106.0305 107.6833 110.9956 111.9758 108.7566 111.2113 111.2557 109.5873 107.8971 108.4574 108.3385 106.1494 106.1581 105.9295 112.3752 113.0139 112.5305 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 4 5 9 2 2 2 4 4 4 5 5 5 1 1 1 19 19 19 3 3 3 8 8 8 10 10 10 3 3 3 7 7 7 10 10 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 2 2 2 9 9 9 9 9 9 9 9 9 7 7 7 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 7 7 7 16 17 18 16 17 18 16 17 18 6 11 12 7 8 10 2 11 12 2 11 12 2 11 12 13 14 15 13 14 15 13 14 11.2267 -122.1553 122.7998 -57.7084 62.0608 -178.1006 52.1061 171.8752 -68.2861 -177.018 -57.2489 62.5898 -122.6175 -1.8912 114.3884 -67.2561 57.6168 175.9078 -53.9582 -171.7135 66.533 -178.6792 63.5656 -58.1879 58.8814 -58.8738 179.3726 173.037 -66.6534 53.1317 -62.7419 57.5677 177.3528 59.1851 179.4946 -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 0 160.17099999999994 AuxInfo=1/0/N:8,9,7,6,3,4,5,2,1/E:(6,7)/CRV:6.1,7.1/rA:19SSOO1O1CCCCHHHHHHHHHH/rB:s1;;s1;s1;s3;s2s6;s6;s1;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 0.74095 1.22752 0.97491 1.00739 1.15054 0.50642 1.79979 1.79993 1.80024 0.20854 0.20829 0.20778 0.74477 0.74401 0.74909 0.57777 0.37836 0.30619 0.74109 1.22727 0.97813 1.00801 1.08361 0.86878 1.78843 1.80026 1.80809 0.21212 0.21029 0.20913 0.57276 0.72619 0.82633 0.33028 0.64506 0.84437 1.13229 0.85954 0.94415 0.89683 1.34113 1.10988 1.01611 0.52490 0.36709 0.21423 1.13256 0.85906 0.95747 1.01571 1.21656 1.02827 1.15513 0.46786 0.29982 0.41450 1.13256 0.85906 0.95736 1.01607 1.22226 1.23237 0.94552 0.47393 0.46650 0.24331 1.17441 0.81415 0.74754 0.49575 0.85975 0.76588 0.93746 0.01988 0.02878 0.19623 1.17427 0.81413 0.72346 0.77723 0.83686 0.90231 0.94649 0.06214 0.19929 0.25025 1.17422 0.81429 0.72950 0.67472 0.90372 0.91096 0.91631 0.18788 0.18529 0.19364 1.17412 0.81425 0.73389 0.76562 0.88301 0.92562 0.97230 0.15277 0.15893 0.19494 0.51900 0.23069 0.50925 0.19100 0.51080 0.20847 0.51270 0.27074 0.51336 0.28260 0.51016 0.23484 0.50171 0.22001 0.50158 0.21949 0.49986 0.19271 0.49789 0.16619 -0.4512 0.7070 -0.5557 1.0061 -59.5993 -76.1875 -72.7429 15.4635 -6.9411 -0.2372 9.9105 -6.6776 -3.2330 15.4635 -6.9411 -0.2372 0.6824 -9.8187 4.1019 -10.0515 5.5116 -2.0985 -34.3596 1.6393 8.8412 -10.6153 -2038.4337 -371.7566 -249.1257 74.7134 -17.2932 5.8225 14.9088 -19.3371 13.2112 -467.6901 -408.2245 -98.1637 0.2317 8.5832 -13.7230 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.17099999999994 AuxInfo=1/0/N:8,7,6,3,2;9,4,5,1/E:;(2,3)/CRV:5.1;2.1,3.1,4.3/rA:19S3S1OO1O1CCCCHHHHHHHHHH/rB:;;s1;s1;s3;s2s6;s6;s1;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.477674 0.000000 5.183396 3.102041 0.000000 1.641968 3.309516 5.236497 0.000000 1.626803 3.464741 6.448347 2.834682 0.000000 4.319207 2.826893 1.480069 4.009973 5.704960 0.000000 3.197458 1.881898 2.479847 3.047726 4.383414 1.536873 0.000000 5.402986 4.231561 2.495504 4.685566 6.757933 1.539669 2.546246 0.000000 1.905182 3.402629 5.788077 2.862452 2.857103 5.079674 4.421397 6.289371 0.000000 4.149907 2.991008 2.036160 3.836841 5.683035 1.103180 2.169351 2.183238 4.516260 0.000000 2.723426 2.437601 3.447867 2.100568 3.964650 2.198039 1.114462 2.842980 4.075829 2.519745 0.000000 3.866854 2.454393 2.817596 3.746159 4.754298 2.202767 1.104453 2.810665 5.314926 3.103312 1.803722 0.000000 5.238271 4.589234 3.453943 4.219189 6.604070 2.196076 2.835990 1.105008 6.147073 2.536311 2.682891 3.197460 0.000000 5.860152 4.550271 2.828062 5.192566 7.046332 2.198497 2.796787 1.107468 6.979760 3.110046 3.196422 2.606892 1.788763 0.000000 6.274191 4.999987 2.695588 5.579202 7.701731 2.174263 3.496647 1.103486 6.939563 2.520817 3.851303 3.809704 1.791877 1.792531 0.000000 2.448904 3.390626 5.224222 2.971719 3.754366 4.505990 4.168202 5.685076 1.097422 3.767914 3.876506 5.184613 5.556736 6.493950 6.209543 0.000000 2.449755 3.440270 5.978808 3.760140 3.011364 5.519225 4.843588 6.867833 1.098513 5.010761 4.708508 5.662070 6.872747 7.504676 7.495206 1.824525 0.000000 2.446842 4.399872 6.783567 3.101805 3.051429 5.953897 5.258296 7.038678 1.099064 5.365697 4.735179 6.127157 6.753444 7.742078 7.704016 1.831766 1.827544 0.000000 5.658438 3.481172 0.992696 5.705558 6.778820 2.029210 2.715444 2.658815 6.489146 2.871862 3.750383 2.645218 3.697309 2.580465 2.927295 6.027307 6.651321 7.480739 0.000000 2.0890993 0.5528360 0.5119984 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= 123 123 123 123 123 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 16148 LenC2= 3118 LenP2D= 9936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 5.99D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1178.80851921327 -1178.64280434656 0.165714866708 -1179.18400865174 -0.541204305176 -1179.28196599943 -0.097957347692 -1179.34143043935 -0.059464439916 -1179.34431560897 -0.002885169618 -1179.34532129951 -0.001005690548 -1179.34562186918 -0.000300569671 -1179.34562927572 -0.000007406533 -1179.34563050001 -0.000001224295 -1179.34568940442 -0.000058904406 -1179.34568950617 -0.000000101756 -1179.34568941960 0.000000086579 -1179.34568955286 -0.000000133261 -1179.34568955956 -0.000000006699 -1179.34568955989 -0.000000000332 -1179.34568955999 -0.000000000100 -1179.34568955998 0.000000000005 -1179.34568956 18 1.177353304508e+03 -4.178232867698e+03 1.127263647553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.77532857e-01 2.78161176e-01 -2.18632670e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.012404437 0.083203138 -0.050145206 -0.052082271 0.068327124 -0.045184922 -0.004709894 0.032613246 -0.012923493 0.022657530 -0.165844750 -0.088128831 0.000356178 0.000401475 0.189060851 -0.001345636 -0.011878989 0.002845926 -0.000592499 -0.023739141 0.007238700 -0.002128936 -0.011710899 -0.003774097 0.024061661 0.034612391 -0.018520983 0.000817216 0.005367424 -0.003978532 0.000947313 -0.005835353 -0.002365035 -0.002154504 -0.002272966 0.007366144 -0.001113317 -0.007970406 -0.001542397 0.002364751 -0.002055658 0.007394327 -0.003274860 0.003036450 -0.003445697 0.000717156 0.001381125 -0.005176575 0.000174436 0.005143716 0.001258385 0.002412899 -0.004896960 0.003092517 0.000488339 0.002119033 0.016928917 0.189060851 0.040940748 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1179.44234553249 -1179.44236345960 -0.000017927112 -1179.44235057235 0.000012887249 -1179.44236433411 -0.000013761752 -1179.44236542283 -0.000001088728 -1179.44236538636 0.000000036476 -1179.44236545856 -0.000000072198 -1179.44236545968 -0.000000001120 -1179.44236545979 -0.000000000118 -1179.44236545980 -0.000000000002 -1179.44236546 10 1.175515247955e+03 -4.099033371407e+03 1.089330725208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 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 -88.296774 -88.110619 -18.791147 -18.787378 -18.769773 -9.970090 -9.968137 -9.939290 -9.902953 -7.889451 -7.709403 -5.909824 -5.907681 -5.905546 -5.733330 -5.729202 -5.717820 -0.982095 -0.937015 -0.896873 -0.743182 -0.731150 -0.682506 -0.616364 -0.581792 -0.550397 -0.462253 -0.444564 -0.443154 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18.404599 18.395586 17.466794 17.472648 17.476444 17.456242 17.461116 17.476800 2.630803 2.508019 2.866873 1.823321 1.784766 1.730809 2.129113 2.300875 1.661456 1.428902 1.861857 1.505450 1.412428 1.439594 1.350977 2.152301 1.317397 1.182293 1.504667 1.278127 1.683958 2.021553 2.215742 2.246475 2.348839 2.158987 2.302153 1.919553 2.832508 3.164063 2.429280 2.421753 2.542722 1.459744 1.204482 1.650556 1.174963 1.121212 1.090357 1.171074 1.486261 1.178189 1.171745 1.483807 1.009055 1.448889 1.432296 1.331549 1.414481 1.575642 1.386584 1.551453 1.566183 2.086176 1.601090 2.026477 2.341476 2.476529 2.667773 2.829122 2.480133 2.668675 2.599697 2.791142 2.602260 2.634134 2.533909 2.652094 2.769391 2.626299 2.810220 2.647651 2.684501 2.869070 2.987075 2.902023 2.989982 3.016821 2.833492 2.720250 2.888811 2.682048 2.730872 2.635878 2.768931 2.675296 2.810609 2.647032 3.116170 4.482815 4.625777 4.862694 13.851273 13.867911 13.854351 13.858757 13.854807 13.845823 29.644392 29.684815 57.414086 57.395209 57.398112 57.373884 105.859416 105.857167 105.851992 495.119928 495.139441 1.175515247955D+03 PT1201.100S Fri Jun 2 23:18:16 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S O O O C C C C H H H H H H H H H H 0.867504 0.119792 -0.406137 -0.546931 -0.548949 -0.039828 -0.686428 -0.690547 -0.775444 0.250313 0.299750 0.280728 0.216559 0.204041 0.255004 0.278285 0.278935 0.307430 0.335922 0.00000 -9.97009 -9.96814 -9.93929 -9.90295 -7.88945 -7.70940 -5.90982 -5.90768 -5.90555 -5.73333 -5.72920 -5.71782 -0.98209 -0.93702 -0.89687 -0.74318 -0.73115 -0.68251 -0.61636 -0.58179 -0.55040 -0.46225 -0.44456 -0.44315 -0.44036 -0.43241 -0.40765 -0.39850 -0.39367 -0.37044 -0.35937 -0.33113 -0.31776 -0.28545 -0.26861 -0.26483 -0.25669 -0.25252 -0.23318 -0.21980 -0.16220 -0.06404 -0.03741 -0.01785 0.01303 0.03539 0.07603 0.09425 0.10093 0.11153 0.13019 0.13264 0.13647 0.16212 0.16796 0.17956 0.18680 0.19801 0.21322 0.21809 0.22846 0.26143 0.26883 0.29458 0.31912 0.34423 0.35737 0.37162 0.39664 0.41508 0.43806 0.46868 0.50606 0.53997 0.58751 0.59024 0.61352 0.62852 0.64969 0.68339 0.71629 0.72917 0.73668 0.76303 0.78486 0.79974 0.82059 0.83676 0.86008 0.91352 0.94964 0.99023 1.00431 1.01628 1.03634 1.05556 1.06927 1.07584 1.16051 1.16950 1.28450 1.35127 1.43450 1.61242 5.02866 5.03461 5.05600 5.12148 5.13384 5.19538 7.18259 7.33775 22.44583 22.48417 22.59202 22.61417 41.36974 41.39799 41.47169 191.39035 191.56727 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 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|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 -88.29677 -88.11062 -18.79115 -18.78738 -18.76977 -9.97009 -9.96814 -9.93929 -9.90295 -7.88945 -7.70940 -5.90982 -5.90768 -5.90555 -5.73333 -5.72920 -5.71782 -0.98209 -0.93702 -0.89687 -0.74318 -0.73115 -0.68251 -0.61636 -0.58179 -0.55040 -0.46225 -0.44456 -0.44315 -0.44036 -0.43241 -0.40765 -0.39850 -0.39367 -0.37044 -0.35937 -0.33113 -0.31776 -0.28545 -0.26861 -0.26483 -0.25669 -0.25252 -0.23318 -0.21980 -0.16220 -0.06404 -0.03741 -0.01785 0.01303 0.03539 0.07603 0.09425 0.10093 0.11153 0.13019 0.13264 0.13647 0.16212 0.16796 0.17956 0.18680 0.19801 0.21322 0.21809 0.22846 0.26143 0.26883 0.29458 0.31912 0.34423 0.35737 0.37162 0.39664 0.41508 0.43806 0.46868 0.50606 0.53997 0.58751 0.59024 0.61352 0.62852 0.64969 0.68339 0.71629 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 0.74108 1.22732 0.97782 1.00654 1.15102 0.61127 1.79775 1.79642 1.79647 0.20982 0.20971 0.20926 0.69772 0.68525 0.69290 0.49760 0.42505 0.39893 0.74117 1.22716 0.97991 1.00722 1.09574 0.90309 1.78749 1.79252 1.81123 0.21409 0.21296 0.20961 0.53385 0.60470 0.85462 0.44412 0.54180 0.97644 1.13240 0.85945 0.94976 0.91257 1.20464 1.08918 1.13150 0.41371 0.38855 0.34439 1.13289 0.85891 0.98071 1.02102 1.13718 0.94391 1.16605 0.46070 0.34736 0.48418 1.13291 0.85888 0.98469 1.01987 0.98654 1.22380 1.03288 0.37552 0.49683 0.39199 1.17450 0.81417 0.74794 0.49082 0.85124 0.75863 0.91566 0.03279 0.05298 0.15532 1.17435 0.81414 0.71844 0.80886 0.85862 0.85990 0.92443 0.16015 0.17716 0.24728 1.17424 0.81435 0.72697 0.68645 0.89585 0.89566 0.92267 0.19034 0.17122 0.20923 1.17433 0.81425 0.73933 0.79558 0.94193 0.91210 0.82747 0.20496 0.18527 0.14293 0.51622 0.25101 0.49059 0.18424 0.50799 0.22543 0.50721 0.26511 0.50865 0.28822 0.50720 0.24644 0.50035 0.21755 0.50036 0.21539 0.50051 0.20339 0.48903 0.17995 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S O O O C C C C H H H H H H H H H H 0.868052 0.062285 -0.426143 -0.532908 -0.503911 0.005951 -0.743341 -0.686979 -0.738159 0.232768 0.325174 0.266575 0.227681 0.203135 0.246353 0.282098 0.284249 0.296101 0.331019 0.00000 -6.34276587e-01 2.39715394e-01 -9.25731680e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6122 0.6093 -2.3530 2.9166 -65.1727 -77.5776 -71.7954 11.6297 -15.9564 0.0146 6.3425 -6.0623 -0.2802 11.6297 -15.9564 0.0146 -73.6948 -21.1003 -84.7017 -11.6876 0.8090 -46.3730 -38.5476 -6.4498 -22.0312 -6.7756 -2103.6465 -466.7429 -405.0722 60.7525 -271.8957 50.5455 -25.3791 -128.3672 -36.0677 -446.6350 -440.0619 -139.1252 17.8727 -38.9433 3.7819 0 -1179.4423655 9.302E-9 3.311E-5 4.7154948,-4.5071894,-0.2083054,8.6464166,-11.8632125,0.0108271 C01 [X(C4H10O3S2)] -0.6342766 0.2397154 -0.9257317 @ 0.000129714 0.000021806 0.000052002 -0.000039143 0.000014133 0.000051983 0.000011994 -0.000039630 -0.000007829 -0.000018147 -0.000044647 -0.000042190 -0.000093206 0.000030010 -0.000067706 0.000029205 0.000007546 0.000018540 0.000037019 0.000006181 -0.000013375 -0.000029508 -0.000055912 -0.000020189 0.000024858 0.000033306 -0.000041246 -0.000013570 0.000005402 0.000020479 -0.000015523 0.000020569 -0.000005428 -0.000017006 0.000021752 -0.000011491 -0.000001742 0.000023057 0.000017458 0.000014033 0.000016602 0.000002264 0.000009731 -0.000009794 0.000023991 0.000005401 -0.000025011 0.000007740 -0.000004507 -0.000030971 -0.000005047 -0.000030746 -0.000005778 0.000010224 0.000001144 0.000011380 0.000009819 160.17099999999994 AuxInfo=1/0/N:8,7,6,3,2;9,4,5,1/E:;(2,3)/CRV:5.1;2.1,3.1,4.3/rA:19S3S1OO1O1CCCCHHHHHHHHHH/rB:;;s1;s1;s3;s2s6;s6;s1;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000062849 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C4H10O3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.17099999999994 0 1 AuxInfo=1/0/N:8,7,6,3,2;9,4,5,1/E:;(2,3)/CRV:5.1;2.1,3.1,4.3/rA:19S3S1OO1O1CCCCHHHHHHHHHH/rB:;;s1;s1;s3;s2s6;s6;s1;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3425.inp" -scrdir="/scratch/" chk=000062849-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 000062849 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 32 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (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| 0.000214 0.000065 0.020911 0.008087 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.616412e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 654.7450144967 126 280 126 45 45 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.17099999999994 AuxInfo=1/0/N:8,7,6,3,2;9,4,5,1/E:;(2,3)/CRV:5.1;2.1,3.1,4.3/rA:19S3S1OO1O1CCCCHHHHHHHHHH/rB:;;s1;s1;s3;s2s6;s6;s1;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.477673 0.000000 5.183396 3.102041 0.000000 1.641968 3.309517 5.236498 0.000000 1.626803 3.464741 6.448347 2.834682 0.000000 4.319207 2.826893 1.480069 4.009973 5.704960 0.000000 3.197458 1.881898 2.479846 3.047727 4.383415 1.536872 0.000000 5.402986 4.231561 2.495505 4.685566 6.757933 1.539669 2.546245 0.000000 1.905183 3.402629 5.788077 2.862452 2.857103 5.079675 4.421398 6.289371 0.000000 4.149907 2.991008 2.036160 3.836842 5.683035 1.103180 2.169351 2.183238 4.516260 0.000000 2.723425 2.437601 3.447868 2.100567 3.964650 2.198039 1.114463 2.842980 4.075829 2.519746 0.000000 3.866853 2.454394 2.817597 3.746159 4.754298 2.202767 1.104454 2.810666 5.314927 3.103313 1.803722 0.000000 5.238271 4.589234 3.453944 4.219189 6.604070 2.196076 2.835990 1.105008 6.147073 2.536311 2.682890 3.197460 0.000000 5.860152 4.550271 2.828062 5.192566 7.046332 2.198497 2.796786 1.107468 6.979760 3.110047 3.196423 2.606892 1.788764 0.000000 6.274191 4.999987 2.695589 5.579203 7.701731 2.174263 3.496647 1.103486 6.939563 2.520817 3.851304 3.809704 1.791877 1.792532 0.000000 2.448905 3.390626 5.224222 2.971719 3.754366 4.505990 4.168202 5.685076 1.097423 3.767914 3.876505 5.184614 5.556736 6.493950 6.209542 0.000000 2.449755 3.440270 5.978807 3.760141 3.011365 5.519225 4.843588 6.867833 1.098513 5.010761 4.708508 5.662070 6.872746 7.504676 7.495206 1.824525 0.000000 2.446842 4.399872 6.783568 3.101805 3.051429 5.953898 5.258297 7.038679 1.099064 5.365698 4.735178 6.127157 6.753444 7.742079 7.704017 1.831766 1.827544 0.000000 5.658438 3.481172 0.992697 5.705558 6.778820 2.029210 2.715443 2.658815 6.489147 2.871862 3.750383 2.645218 3.697309 2.580465 2.927296 6.027307 6.651321 7.480740 0.000000 C4H10O3S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.17099999999994 AuxInfo=1/0/N:8,7,6,3,2;9,4,5,1/E:;(2,3)/CRV:5.1;2.1,3.1,4.3/rA:19S3S1OO1O1CCCCHHHHHHHHHH/rB:;;s1;s1;s3;s2s6;s6;s1;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;; 2.0890993 0.5528360 0.5119984 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= 3403 NPrTT= 16148 LenC2= 3118 LenP2D= 9936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 5.99D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1178.88198621430 -1179.02587235306 -0.143886138756 -1178.67675350134 0.349118851714 -1178.51762951760 0.159123983736 -1178.93977910677 -0.422149589166 -1179.32917330875 -0.389394201975 -1179.38050771496 -0.051334406218 -1179.43103304205 -0.050525327086 -1179.44189215310 -0.010859111056 -1179.44231980084 -0.000427647735 -1179.44239062010 -0.000070819257 -1179.44239234165 -0.000001721555 -1179.44233400790 0.000058333753 -1179.44233011652 0.000003891381 -1179.44233436042 -0.000004243905 -1179.44233433683 0.000000023589 -1179.44233438519 -0.000000048351 -1179.44233439342 -0.000000008232 -1179.44233439506 -0.000000001646 -1179.44233439514 -0.000000000072 -1179.44233439516 -0.000000000028 -1179.44233439516 0.000000000005 -1179.44233440 22 1.175515399726e+03 -4.099033553600e+03 1.089330804982e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 402653184 MDV= 370573248 LenX= 370573248 LenY= 370556931 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33041891. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.08D-15 1.67D-09 XBig12= 7.00D+02 1.98D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.08D-15 1.67D-09 XBig12= 6.27D+02 5.06D+00. 57 vectors produced by pass 2 Test12= 6.08D-15 1.67D-09 XBig12= 3.17D+00 3.12D-01. 57 vectors produced by pass 3 Test12= 6.08D-15 1.67D-09 XBig12= 1.52D-03 4.92D-03. 38 vectors produced by pass 4 Test12= 6.08D-15 1.67D-09 XBig12= 1.89D-07 8.99D-05. 5 vectors produced by pass 5 Test12= 6.08D-15 1.67D-09 XBig12= 1.62D-11 8.81D-07. 2 vectors produced by pass 6 Test12= 6.08D-15 1.67D-09 XBig12= 2.76D-15 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 273 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.692 4.831 93.051 6.217 1.343 80.460 367.113 67.534 286.279 -21.087 10.993 153.800 (Enter /mnt/data/applications/G09/g09/l716.exe) PT428.900S Fri Jun 2 23:21:01 2017 -88.29676 -88.11061 -18.79113 -18.78738 -18.76979 -9.97010 -9.96813 -9.93929 -9.90296 -7.88944 -7.70940 -5.90981 -5.90767 -5.90554 -5.73332 -5.72919 -5.71781 -0.98209 -0.93702 -0.89687 -0.74318 -0.73115 -0.68251 -0.61636 -0.58179 -0.55040 -0.46225 -0.44456 -0.44315 -0.44036 -0.43242 -0.40765 -0.39850 -0.39368 -0.37045 -0.35938 -0.33113 -0.31777 -0.28546 -0.26860 -0.26483 -0.25668 -0.25252 -0.23318 -0.21980 -0.16219 -0.06404 -0.03740 -0.01783 0.01304 0.03539 0.07604 0.09425 0.10092 0.11152 0.13019 0.13264 0.13646 0.16210 0.16795 0.17955 0.18679 0.19801 0.21322 0.21809 0.22847 0.26142 0.26882 0.29455 0.31910 0.34422 0.35737 0.37162 0.39666 0.41510 0.43809 0.46870 0.50609 0.53998 0.58753 0.59027 0.61352 0.62853 0.64969 0.68339 0.71627 0.72920 0.73669 0.76305 0.78487 0.79974 0.82059 0.83675 0.86010 0.91351 0.94963 0.99025 1.00432 1.01628 1.03634 1.05556 1.06928 1.07584 1.16051 1.16949 1.28451 1.35130 1.43452 1.61242 5.02868 5.03460 5.05603 5.12151 5.13384 5.19539 7.18262 7.33777 22.44582 22.48417 22.59201 22.61416 41.36974 41.39800 41.47168 191.39036 191.56728 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S O O O C C C C H H H H H H H H H H 0.868317 0.062170 -0.426129 -0.532991 -0.503967 0.005963 -0.743256 -0.687119 -0.738208 0.232767 0.325165 0.266574 0.227716 0.203167 0.246374 0.282104 0.284245 0.296087 0.331023 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S S O O O C C C C 0.868317 0.062170 -0.095106 -0.532991 -0.503967 0.238730 -0.151517 -0.009862 0.124228 0.00000 -7.13739682e-01 9.92817440e-02 8.93279801e-01 1.50692009e+02 4.83138136e+00 9.30505722e+01 6.21657387e+00 1.34321733e+00 8.04603464e+01 0.0023 0.0028 0.0031 5.1029 10.1283 16.6806 35.8450 54.7626 65.2450 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 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 35.6533 54.7214 65.2204 146.0203 155.9497 167.7492 189.5931 201.3602 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