Gaussian 09 GINC-KIMIK2033 CBGUSER 000143482 EM64L-G09RevD.01 18-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 132.1393 0 1 AuxInfo=1/0/N:8,9,4,7,6,5,3,2,1/CRV:4.3,5.3,6.3,8.1/rA:19SO1CCC3C3C3CCHHHHHHHHHH/rB:;s1;s3;s2s3;s1;s5s6;s4;s6;s3;s4;s4;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26067.inp" -scrdir="/scratch/" chk=000143482.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 000143482 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 R19 1 1 2 3 3 3 4 4 4 5 6 6 7 8 8 8 9 9 9 3 6 5 4 5 10 8 11 12 7 7 9 13 14 15 16 17 18 19 1.8244 1.7379 1.2254 1.5173 1.5125 1.0951 1.5201 1.0975 1.0975 1.4762 1.3366 1.4921 1.0792 1.0937 1.0948 1.0953 1.0951 1.0951 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A33 A34 3 1 1 1 4 4 5 3 3 3 8 8 11 2 2 3 1 1 7 5 5 6 4 4 4 14 14 15 6 6 6 17 17 18 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 4 5 10 5 10 10 8 11 12 11 12 12 3 7 7 7 9 9 6 13 13 14 15 16 15 16 16 17 18 19 18 19 19 93.6755 111.0066 104.2753 108.9026 111.6966 112.1693 108.448 111.7358 111.5493 109.1353 109.9726 108.3577 105.867 123.8819 121.4691 114.6481 115.8788 119.7461 124.3745 111.4334 122.3353 126.2306 112.3927 111.2589 109.6999 108.5674 107.0754 107.6496 110.7131 110.6992 111.6146 108.4981 107.5929 107.5846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D37 D38 D39 D40 D41 D42 D43 6 6 6 3 3 1 1 1 5 5 5 10 10 10 1 1 4 4 10 10 3 3 3 11 11 11 12 12 12 2 2 3 3 1 1 9 9 1 1 1 7 7 7 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 3 3 3 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 9 9 9 9 9 9 4 5 10 7 9 8 11 12 8 11 12 8 11 12 2 7 2 7 2 7 14 15 16 14 15 16 14 15 16 6 13 6 13 5 13 5 13 17 18 19 17 18 19 122.9857 2.566 -113.0455 -1.6941 178.569 65.4243 -58.1341 -174.7601 -178.6593 57.7823 -58.8437 -56.6617 179.7799 63.1539 177.2893 -3.0609 57.3333 -123.017 -66.781 112.8688 -68.7115 53.2829 172.2862 55.7331 177.7274 -63.2692 171.0166 -66.9891 52.0143 -178.2472 1.4694 2.0937 -178.1897 0.0838 -179.6193 179.807 0.1039 59.965 -60.3982 179.7933 -119.7481 119.8887 0.0801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 114 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= 3081 NPrTT= 15096 LenC2= 2970 LenP2D= 10303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.09D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00375 0.00528 0.00630 0.00866 0.01446 0.01785 0.02073 0.03224 0.03587 0.04767 0.04927 0.05543 0.05633 0.05695 0.07283 0.07318 0.08178 0.08402 0.12251 0.15257 0.15674 0.15993 0.16000 0.16002 0.16039 0.16068 0.16120 0.19015 0.21298 0.21760 0.23592 0.24243 0.24834 0.28375 0.29053 0.30616 0.30810 0.33228 0.33941 0.33956 0.34176 0.34206 0.34222 0.34231 0.34252 0.34291 0.34431 0.35968 0.36225 0.56330 0.90177 RFO step: Lambda=-5.27945715D-07. 1 2 3 0.00151524 0.00000257 0.00000000 0.00000568 0.00000516 0.00000516 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 3.61045 3.44602 2.39386 2.91566 2.93628 2.08919 2.91225 2.09066 2.09346 2.76537 2.59675 2.83830 2.06503 2.08963 2.09041 2.08746 2.09011 2.08990 2.08305 1.58544 1.96117 1.85991 1.85074 1.96116 1.92605 1.89995 1.98155 1.90472 1.85323 1.92651 1.92676 1.86630 2.10571 2.21542 1.96202 1.99712 2.05579 2.23027 2.02029 2.10850 2.15436 1.94356 1.93999 1.93184 1.88436 1.88018 1.88143 1.93629 1.93537 1.93480 1.86821 1.89379 1.89334 2.15259 -0.00260 -2.02500 0.00335 -3.13863 1.16911 -0.98783 -2.99387 -3.01656 1.10968 -0.89636 -0.89249 -3.04944 1.22770 3.13448 0.00153 0.97927 -2.15367 -1.15960 1.99064 -1.08812 1.01372 3.10400 1.05688 -3.12446 -1.03418 3.11649 -1.06485 1.02543 -3.13140 0.00121 0.00088 3.13350 -0.00310 -3.13545 3.13893 0.00658 1.02861 -1.04500 3.13399 -2.11343 2.09615 -0.00805 0.00018 -0.00005 0.00003 -0.00005 -0.00022 0.00001 0.00006 0.00001 0.00003 0.00022 0.00009 0.00004 0.00000 0.00005 0.00002 0.00006 0.00001 0.00004 0.00004 -0.00001 -0.00007 0.00004 0.00000 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00005 0.00002 -0.00005 0.00000 0.00011 -0.00011 0.00000 0.00001 -0.00009 0.00009 -0.00003 -0.00003 0.00007 0.00003 -0.00002 0.00003 0.00001 -0.00004 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00003 -0.00003 0.00004 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00003 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00004 -0.00002 0.00001 0.00001 0.00003 0.00003 0.00001 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00018 -0.00001 -0.00014 -0.00025 -0.00059 -0.00018 -0.00008 -0.00012 -0.00005 0.00010 -0.00020 -0.00020 -0.00010 -0.00005 -0.00013 -0.00006 -0.00007 -0.00009 -0.00004 0.00001 -0.00031 -0.00014 -0.00025 0.00020 0.00033 0.00013 -0.00022 0.00019 0.00035 0.00000 -0.00020 -0.00010 0.00026 -0.00048 0.00029 0.00000 -0.00019 0.00019 -0.00015 0.00022 -0.00007 0.00018 0.00002 0.00011 0.00004 -0.00031 -0.00006 0.00007 -0.00009 0.00017 0.00013 -0.00014 -0.00015 -0.00049 -0.00046 -0.00042 0.00051 0.00022 0.00068 0.00069 0.00053 0.00042 0.00043 0.00028 0.00096 0.00097 0.00082 -0.00037 0.00035 -0.00002 0.00070 -0.00066 0.00006 0.00195 0.00214 0.00215 0.00204 0.00223 0.00224 0.00179 0.00198 0.00199 0.00078 0.00054 0.00000 -0.00024 -0.00039 -0.00015 -0.00008 0.00016 -0.00015 -0.00030 -0.00016 -0.00047 -0.00062 -0.00048 0.00071 -0.00004 0.00013 -0.00007 -0.00047 0.00017 0.00020 0.00012 0.00012 0.00052 0.00025 0.00024 0.00010 0.00019 0.00015 0.00022 0.00007 0.00018 0.00018 -0.00014 -0.00032 0.00019 -0.00011 0.00025 -0.00019 0.00018 0.00013 -0.00007 0.00012 0.00020 -0.00043 0.00002 0.00030 -0.00018 -0.00012 0.00006 -0.00033 0.00028 0.00003 -0.00042 0.00040 0.00003 -0.00007 0.00002 0.00014 -0.00019 0.00007 0.00014 0.00011 -0.00001 -0.00001 -0.00012 -0.00013 0.00183 0.00159 0.00135 -0.00189 -0.00078 -0.00020 -0.00051 -0.00056 0.00000 -0.00031 -0.00037 0.00027 -0.00004 -0.00010 -0.00101 -0.00109 -0.00090 -0.00098 -0.00096 -0.00104 0.00192 0.00208 0.00213 0.00208 0.00224 0.00229 0.00197 0.00213 0.00218 -0.00034 0.00024 -0.00025 0.00033 0.00161 0.00101 0.00036 -0.00023 -0.00202 -0.00217 -0.00208 -0.00074 -0.00089 -0.00080 0.00090 -0.00005 -0.00002 -0.00031 -0.00106 -0.00001 0.00012 0.00000 0.00007 0.00062 0.00004 0.00004 0.00000 0.00014 0.00002 0.00016 0.00000 0.00009 0.00014 -0.00014 -0.00063 0.00006 -0.00036 0.00045 0.00015 0.00031 -0.00008 0.00012 0.00048 0.00021 -0.00063 -0.00008 0.00053 -0.00069 0.00015 0.00005 -0.00052 0.00046 -0.00012 -0.00020 0.00032 0.00021 -0.00005 0.00013 0.00018 -0.00050 0.00001 0.00021 0.00003 0.00016 0.00011 -0.00025 -0.00028 0.00134 0.00113 0.00093 -0.00139 -0.00055 0.00048 0.00018 -0.00003 0.00042 0.00012 -0.00009 0.00123 0.00093 0.00072 -0.00138 -0.00074 -0.00092 -0.00027 -0.00162 -0.00098 0.00387 0.00421 0.00428 0.00413 0.00447 0.00454 0.00376 0.00410 0.00417 0.00043 0.00077 -0.00025 0.00009 0.00121 0.00086 0.00028 -0.00007 -0.00217 -0.00247 -0.00224 -0.00121 -0.00151 -0.00128 3.61134 3.44597 2.39384 2.91534 2.93522 2.08918 2.91238 2.09066 2.09353 2.76599 2.59679 2.83834 2.06504 2.08978 2.09042 2.08763 2.09012 2.08999 2.08319 1.58530 1.96054 1.85996 1.85038 1.96161 1.92620 1.90025 1.98146 1.90485 1.85370 1.92672 1.92613 1.86621 2.10624 2.21473 1.96217 1.99717 2.05528 2.23074 2.02017 2.10830 2.15468 1.94377 1.93994 1.93197 1.88455 1.87967 1.88144 1.93650 1.93540 1.93496 1.86832 1.89354 1.89306 2.15393 -0.00147 -2.02407 0.00196 -3.13919 1.16959 -0.98765 -2.99390 -3.01614 1.10980 -0.89645 -0.89127 -3.04851 1.22842 3.13309 0.00079 0.97836 -2.15394 -1.16122 1.98966 -1.08425 1.01794 3.10828 1.06101 -3.11999 -1.02964 3.12025 -1.06074 1.02961 -3.13097 0.00199 0.00063 3.13359 -0.00188 -3.13458 3.13921 0.00651 1.02644 -1.04747 3.13175 -2.11464 2.09464 -0.00933 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000050 0.007234 0.001515 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.121895e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 3 3 4 4 4 5 6 6 7 8 8 8 9 9 9 3 6 5 4 5 10 8 11 12 7 7 9 13 14 15 16 17 18 19 1.9106 1.8236 1.2668 1.5429 1.5538 1.1056 1.5411 1.1063 1.1078 1.4634 1.3741 1.502 1.0928 1.1058 1.1062 1.1046 1.106 1.1059 1.1023 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A33 A34 3 1 1 1 4 4 5 3 3 3 8 8 11 2 2 3 1 1 7 5 5 6 4 4 4 14 14 15 6 6 6 17 17 18 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 4 5 10 5 10 10 8 11 12 11 12 12 3 7 7 7 9 9 6 13 13 14 15 16 15 16 16 17 18 19 18 19 19 90.8389 112.367 106.5647 106.0396 112.3663 110.3547 108.8589 113.5343 109.1326 106.182 110.381 110.3953 106.931 120.6483 126.9342 112.4153 114.4265 117.7883 127.7852 115.7542 120.8082 123.4355 111.3579 111.153 110.6863 107.9662 107.7261 107.7979 110.9412 110.8888 110.8558 107.0404 108.5062 108.4805 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 6 6 6 3 3 1 1 1 5 5 5 10 10 10 1 1 4 4 10 10 3 3 3 11 11 11 12 12 12 2 2 3 3 1 1 9 9 1 1 1 7 7 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 9 9 9 9 9 4 5 10 7 9 8 11 12 8 11 12 8 11 12 2 7 2 7 2 7 14 15 16 14 15 16 14 15 16 6 13 6 13 5 13 5 13 17 18 19 17 18 123.3345 -0.149 -116.0239 0.192 -179.8304 66.9853 -56.5985 -171.5363 -172.8362 63.58 -51.3578 -51.1361 -174.72 70.3422 179.5923 0.0879 56.1083 -123.396 -66.4403 114.0553 -62.3449 58.082 177.8463 60.5548 -179.0183 -59.254 178.5617 -61.0114 58.753 -179.4158 0.0696 0.0507 179.5361 -0.1775 -179.6479 179.8475 0.3771 58.9351 -59.8739 179.5644 -121.0906 120.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.1393 AuxInfo=1/0/N:8,9,4,7,6,5,3,2,1/CRV:4.3,5.3,6.3,8.1/rA:19SO1CCC3C3C3CCHHHHHHHHHH/rB:;s1;s3;s2s3;s1;s5s6;s4;s6;s3;s4;s4;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.840975 0.000000 1.824396 2.419874 0.000000 2.759547 3.012108 1.517266 0.000000 2.641365 1.225434 1.512476 2.507277 0.000000 1.737938 3.467335 2.599109 3.719965 2.325423 0.000000 2.614296 2.360007 2.515768 3.616618 1.476214 1.336562 0.000000 3.220271 4.439347 2.514203 1.520142 3.860418 4.652135 4.862477 0.000000 2.796394 4.832412 4.055065 5.106078 3.765496 1.492054 2.502898 5.906003 0.000000 2.412939 2.782728 1.095140 2.180696 2.129604 3.276453 3.175970 2.768707 4.673785 0.000000 2.955416 3.283509 2.174829 1.097505 2.763225 3.664789 3.590043 2.157563 4.921183 3.096273 0.000000 3.728150 2.767587 2.144382 1.097520 2.734457 4.474974 4.073825 2.136889 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-0.49200 0.55904 -0.72812 0.30456 -1.30855 0.12202 -0.18887 -0.25321 1.90225 0.15926 1.08070 0.29956 0.16322 -0.09281 0.56557 -0.37592 0.09013 -0.27807 -0.18324 -0.07796 0.02166 -0.09465 -0.05868 -0.06112 0.02792 -0.03603 -0.11278 0.05348 0.00086 -0.02791 -0.01154 -0.01147 -0.00001 0.00001 -0.00023 -0.00005 -0.00016 -0.00024 -0.00003 -0.00013 -0.00005 -0.00019 0.00008 -0.00010 -0.00002 0.00011 0.01655 -0.03734 0.07853 0.02634 0.07206 -0.04256 0.03199 0.06017 -0.07482 -0.08772 -0.04235 -0.07295 0.06120 -0.14296 0.03611 -0.12085 -0.11890 0.07503 0.03977 -0.02089 0.00577 0.00876 0.00302 0.01579 -0.00123 -0.01903 0.00451 -0.07027 -0.01445 0.01771 0.00344 -0.01094 0.00572 0.05935 0.11805 -0.02569 0.06129 0.05714 0.02687 -0.05467 0.04944 0.06006 -0.02294 -0.00446 0.04690 0.00062 0.00038 -0.00541 0.02493 0.01969 -0.00190 -0.00537 0.02943 0.00051 -0.03039 -0.06156 -0.02781 0.07319 0.01423 -0.06831 0.01480 -0.02114 0.02656 0.05786 -0.00905 0.13372 0.01062 0.00089 -0.07205 0.02575 0.00134 0.05162 0.01516 -0.23847 0.18553 -0.05264 0.06283 0.22341 -0.11442 0.01582 0.19092 -0.82689 0.83056 0.14609 0.10938 -0.09811 -0.72714 0.39069 0.00547 0.15144 0.00788 0.00259 0.01610 -0.00817 0.01684 0.01525 0.00406 -0.00140 0.01069 -0.00368 -0.00258 0.00377 -0.00019 0.00320 -0.00004 -0.00011 0.00116 -0.00116 0.00090 0.00345 0.00021 0.00080 0.00029 -0.00035 -0.00077 0.00050 0.00008 0.00104 -0.00855 0.00138 0.00635 0.01714 0.00822 -0.01473 0.02032 0.03555 -0.02597 -0.03952 -0.03448 -0.05187 0.04385 -0.07492 0.03217 -0.09818 -0.08959 0.06740 0.03102 -0.02097 0.00948 0.00699 0.00465 0.01032 0.00461 -0.28578 0.02445 -0.42157 -0.46920 -0.00632 -0.51066 -0.20935 0.29847 0.45444 1.51001 -0.36814 0.11704 0.14852 0.46832 -1.27881 0.52119 0.55599 -0.25048 -0.03806 0.43173 -0.08868 -0.13126 -0.28606 -0.02784 -0.05218 -0.08295 -0.38033 -0.16655 -0.02959 -0.27707 -0.31060 -0.35736 0.53284 0.31124 -1.14873 0.53504 0.86998 0.02424 0.06569 -0.16512 0.13701 0.04049 0.02278 -0.27872 0.44916 -0.03226 0.05559 -0.28355 0.59107 -0.64517 0.39278 -1.19366 -0.20909 0.12120 -0.20626 -0.40487 1.73486 -1.76574 -0.07982 -0.12491 0.24879 0.52222 -0.43453 0.32614 -0.37123 0.07213 -0.00616 -0.05896 0.04463 0.04269 -0.06713 -0.02732 -0.00389 -0.13020 0.05986 0.01042 -0.08017 0.00794 0.00886 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 0.74102 1.22738 0.97733 1.00769 1.07496 0.87414 1.79106 1.79805 1.80881 0.21162 0.21060 0.20908 0.61115 0.70070 0.83500 0.31229 0.52388 0.85460 1.13246 0.85921 0.97481 0.83695 1.30299 1.09551 0.99923 0.41640 0.21705 0.35358 1.17428 0.81394 0.71909 0.75208 0.89735 0.82041 0.94356 0.11120 0.05053 0.28950 1.17425 0.81427 0.72738 0.58075 0.86578 0.91812 0.89717 0.06710 0.14480 0.15407 1.17457 0.81383 0.79448 0.29079 0.91075 0.87594 0.71421 0.04183 0.04156 0.13917 1.17444 0.81395 0.76662 0.51264 0.89058 0.94608 0.75308 -0.09248 -0.01140 0.25155 1.17429 0.81406 0.74759 0.49995 0.90684 0.92627 0.82294 0.21737 0.03709 0.24438 1.17420 0.81435 0.72560 0.67777 0.90924 0.89731 0.92283 0.19404 0.16884 0.20924 1.17415 0.81432 0.72560 0.71551 0.87587 0.93957 0.93858 0.13258 0.23444 0.20066 0.50953 0.17072 0.51424 0.24782 0.51308 0.24092 0.51312 0.19367 0.51458 0.25457 0.51486 0.27033 0.51470 0.25653 0.50882 0.24586 0.50851 0.24484 0.51110 0.24134 -1.1047 2.7008 -0.1214 2.9205 -51.3434 -72.0023 -60.8472 1.1017 1.2535 -0.7308 10.0542 -10.6046 0.5504 1.1017 1.2535 -0.7308 -14.4701 -19.8729 -3.8440 -11.4879 -9.8712 -5.3689 3.4825 -14.9809 -4.0749 -0.5367 -1162.5966 -717.6272 -123.5310 -8.6330 -0.6878 10.9674 -13.1681 2.5454 -13.3531 -301.8214 -221.8842 -129.2066 -0.4130 1.9371 -3.6505 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1393 AuxInfo=1/0/N:8,9,4,7,6,5,3,2,1/CRV:4.3,5.3,6.3,8.1/rA:19SO1CCC3C3C3CCHHHHHHHHHH/rB:;s1;s3;s2s3;s1;s5s6;s4;s6;s3;s4;s4;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.007962 0.000000 1.910567 2.454760 0.000000 2.876509 3.042201 1.542898 0.000000 2.785199 1.266775 1.553815 2.572821 0.000000 1.823556 3.609022 2.660384 3.819991 2.403584 0.000000 2.699270 2.444181 2.507964 3.643494 1.463372 1.374140 0.000000 3.389829 4.460942 2.579610 1.541099 3.955974 4.828870 4.946168 0.000000 2.852200 4.997963 4.123503 5.210392 3.855066 1.501963 2.583270 6.098820 0.000000 2.457589 2.812241 1.105554 2.188473 2.178790 3.344165 3.189875 2.774644 4.750703 0.000000 3.018477 3.373994 2.173345 1.106331 2.838056 3.722957 3.610085 2.187807 4.977518 3.093343 0.000000 3.823839 2.662922 2.135526 1.107810 2.693537 4.504507 4.004373 2.189100 5.958427 2.542606 1.779060 0.000000 3.751160 2.785237 3.532920 4.579140 2.230165 2.176507 1.092769 5.959990 2.909554 4.158143 4.463290 4.792714 0.000000 2.992466 5.089173 2.874423 2.199776 4.342065 4.636929 5.058987 1.105787 5.724038 3.136409 2.551625 3.115312 6.119461 0.000000 3.799981 4.641243 2.838510 2.197501 4.242682 5.281732 5.342950 1.106195 6.592838 2.581966 3.112494 2.552662 6.359380 1.789147 0.000000 4.372792 5.099709 3.532668 2.190417 4.754930 5.732935 5.784043 1.104638 6.979186 3.792141 2.532651 2.530443 6.743864 1.785161 1.786307 0.000000 3.081912 5.624755 4.541582 5.374696 4.460552 2.160255 3.302778 6.150100 1.106040 5.288690 4.962715 6.218071 3.676354 5.649967 6.779436 6.933685 0.000000 3.088671 5.624116 4.545264 5.760027 4.458421 2.159512 3.297026 6.475088 1.105929 4.961619 5.680070 6.550569 3.669894 6.013254 6.838407 7.431286 1.778570 0.000000 3.810472 5.156095 4.789652 5.886365 4.175005 2.156343 2.736926 6.934179 1.102301 5.428746 5.605767 6.505659 2.622108 6.661253 7.432267 7.785301 1.792304 1.791923 0.000000 1.9323809 1.1124028 0.7466497 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= 116 116 117 117 117 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15096 LenC2= 2953 LenP2D= 10185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.21D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -745.180520390995 -744.801382021583 0.379138369412 -745.258909366216 -0.457527344633 -745.412660352415 -0.153750986199 -745.455675427087 -0.043015074672 -745.467389648653 -0.011714221566 -745.468298509379 -0.000908860726 -745.468388731975 -0.000090222596 -745.468402021131 -0.000013289156 -745.468435094421 -0.000033073290 -745.468435252419 -0.000000157997 -745.468435217510 0.000000034909 -745.468435323001 -0.000000105491 -745.468435349200 -0.000000026199 -745.468435349666 -0.000000000467 -745.468435349694 -0.000000000027 -745.468435349690 0.000000000003 -745.468435350 17 7.434294913627e+02 -2.808425240395e+03 7.929588910614e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25684261. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.34636678e-01 1.06256351e+00 -4.77625278e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.010322065 0.052871933 0.011932226 0.033403137 -0.054846683 -0.001605087 0.001297073 -0.008635431 -0.004226225 0.011078028 -0.001244497 -0.001231763 -0.040434264 0.007515082 -0.002985728 -0.040663911 0.009214786 -0.007148538 0.023883605 -0.016027460 0.003509256 0.007939138 0.003732618 -0.003421403 -0.001468304 0.003436319 -0.000052831 0.004017840 0.000941154 0.004859908 -0.005376082 0.000611597 -0.003823475 0.000028936 -0.007682747 0.001964986 -0.003720774 -0.005874335 -0.001890533 -0.004291315 0.006337357 0.000367006 0.002155959 0.000161022 0.006818646 0.006189616 0.001349225 -0.002905497 -0.000746997 0.006868808 -0.003773469 -0.002200997 0.005723081 0.004544925 -0.001412753 -0.004451831 -0.000932401 0.054846683 0.014703885 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -745.484053122222 -745.484485237232 -0.000432115011 -745.484465219951 0.000020017281 -745.484494809347 -0.000029589396 -745.484494873196 -0.000000063849 -745.484495407519 -0.000000534323 -745.484534333741 -0.000038926222 -745.484534503863 -0.000000170122 -745.484534427923 0.000000075940 -745.484534514160 -0.000000086237 -745.484534517577 -0.000000003417 -745.484534517860 -0.000000000283 -745.484534517892 -0.000000000031 -745.484534517893 -0.000000000001 -745.484534518 14 7.426410226304e+02 -2.780786521894e+03 7.796525306235e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25682580. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 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 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 -88.105530 -18.749733 -9.987978 -9.969602 -9.947693 -9.920487 -9.914836 -9.909964 -9.891427 -7.706948 -5.729363 -5.725170 -5.717111 -0.943109 -0.797597 -0.730216 -0.680587 -0.661401 -0.620935 -0.551845 -0.508739 -0.489922 -0.433376 -0.412900 -0.401712 -0.398545 -0.386411 -0.378172 -0.358286 -0.341012 -0.330968 -0.321304 -0.318507 -0.307508 -0.290457 -0.275268 -0.205768 -0.202424 -0.091843 -0.022129 0.010707 0.024312 0.088938 0.098918 0.105545 0.113831 0.124245 0.145387 0.151271 0.153722 0.164392 0.165062 0.176256 0.185213 0.193669 0.208040 0.214710 0.235101 0.236503 0.263497 0.271216 0.282616 0.288718 0.302513 0.317043 0.330683 0.355623 0.370032 0.382994 0.397498 0.403151 0.417540 0.435705 0.443930 0.485011 0.490847 0.494580 0.514776 0.547307 0.558889 0.615243 0.641860 0.677773 0.709962 0.768201 0.773864 0.821194 0.864112 0.881994 0.910792 0.934838 0.959681 0.971936 1.003296 1.042369 1.057435 1.074354 1.101372 1.106547 1.156885 1.214405 1.241263 1.292446 1.349187 1.694031 5.121538 5.131702 5.258127 7.437809 22.341344 22.482427 22.541788 22.603596 22.609951 22.649564 22.695216 41.557653 191.692106 121.095980 29.117210 15.956498 15.956523 15.956495 15.955896 15.953683 15.958395 15.957434 18.392197 17.453530 17.459637 17.471459 2.619030 1.676109 1.436591 1.435499 1.998773 1.669854 1.468451 1.527837 1.392655 1.198176 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O C C C C C C C H H H H H H H H H H 0.230655 -0.188186 -0.571955 -0.343686 0.202866 -0.005059 -0.390788 -0.693421 -0.751274 0.319752 0.237940 0.246003 0.293204 0.230850 0.214807 0.228765 0.245315 0.246649 0.247563 0.00000 -9.92049 -9.91484 -9.90996 -9.89143 -7.70695 -5.72936 -5.72517 -5.71711 -0.94311 -0.79760 -0.73022 -0.68059 -0.66140 -0.62094 -0.55184 -0.50874 -0.48992 -0.43338 -0.41290 -0.40171 -0.39854 -0.38641 -0.37817 -0.35829 -0.34101 -0.33097 -0.32130 -0.31851 -0.30751 -0.29046 -0.27527 -0.20577 -0.20242 -0.09184 -0.02213 0.01071 0.02431 0.08894 0.09892 0.10554 0.11383 0.12425 0.14539 0.15127 0.15372 0.16439 0.16506 0.17626 0.18521 0.19367 0.20804 0.21471 0.23510 0.23650 0.26350 0.27122 0.28262 0.28872 0.30251 0.31704 0.33068 0.35562 0.37003 0.38299 0.39750 0.40315 0.41754 0.43571 0.44393 0.48501 0.49085 0.49458 0.51478 0.54731 0.55889 0.61524 0.64186 0.67777 0.70996 0.76820 0.77386 0.82119 0.86411 0.88199 0.91079 0.93484 0.95968 0.97194 1.00330 1.04237 1.05743 1.07435 1.10137 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 0.74107 1.22731 0.97829 1.00743 1.07913 0.89198 1.79032 1.79623 1.80847 0.21204 0.21126 0.20958 0.59639 0.67141 0.82409 0.36109 0.54894 0.87974 1.13255 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0.227637 0.244870 0.279074 0.223050 0.212196 0.226379 0.247806 0.248837 0.244844 0.00000 -6.18206082e-01 1.10822724e+00 -1.22066063e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5713 2.8168 -0.3103 3.2403 -50.6261 -71.9942 -61.5272 1.3000 1.3897 -0.2557 10.7564 -10.6117 -0.1447 1.3000 1.3897 -0.2557 -16.8424 -21.2248 -6.0783 -12.7325 -8.1502 -6.2910 3.8768 -15.6680 -5.5423 -0.2016 -1216.8234 -752.8529 -128.4552 -5.0517 0.3026 19.1672 -9.0633 2.1212 -13.1729 -315.4556 -233.4970 -136.2161 -0.6235 1.6037 -1.0138 0 -745.4845345 6.878E-9 1.041E-4 7.9971358,-7.8895189,-0.1076169,0.9665317,1.0332296,-0.1901437 C01 [X(C7H10O1S1)] -0.6182061 1.1082272 -0.1220661 @ -0.000115420 0.000175137 -0.000064769 -0.000065150 -0.000058700 -0.000063692 -0.000042355 -0.000361967 -0.000129475 -0.000165713 0.000022780 0.000041695 0.000424850 0.000181750 0.000225260 0.000044203 0.000003513 0.000056838 -0.000230397 -0.000029016 -0.000084250 0.000002707 -0.000055197 0.000067053 0.000089865 0.000091936 0.000009303 -0.000005902 0.000020569 0.000008412 0.000011133 -0.000026961 -0.000021057 0.000060251 0.000001836 0.000001256 0.000031930 -0.000034263 -0.000002046 0.000003317 0.000052355 -0.000010650 0.000027376 -0.000028497 -0.000001079 0.000029717 0.000050617 -0.000054548 -0.000022339 0.000009296 -0.000003126 -0.000033557 -0.000006100 0.000041143 -0.000044514 -0.000009088 -0.000016269 132.1393 AuxInfo=1/0/N:8,9,4,7,6,5,3,2,1/CRV:4.3,5.3,6.3,8.1/rA:19SO1CCC3C3C3CCHHHHHHHHHH/rB:;s1;s3;s2s3;s1;s5s6;s4;s6;s3;s4;s4;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000143482 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H10OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.1393 0 1 AuxInfo=1/0/N:8,9,4,7,6,5,3,2,1/CRV:4.3,5.3,6.3,8.1/rA:19SO1CCC3C3C3CCHHHHHHHHHH/rB:;s1;s3;s2s3;s1;s5s6;s4;s6;s3;s4;s4;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29416.inp" -scrdir="/scratch/" chk=000143482-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 000143482 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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| 0.000448 0.000108 0.019764 0.006534 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.409404e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 513.0084206745 118 268 118 38 38 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 0 132.1393 AuxInfo=1/0/N:8,9,4,7,6,5,3,2,1/CRV:4.3,5.3,6.3,8.1/rA:19SO1CCC3C3C3CCHHHHHHHHHH/rB:;s1;s3;s2s3;s1;s5s6;s4;s6;s3;s4;s4;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.007962 0.000000 1.910567 2.454760 0.000000 2.876510 3.042201 1.542899 0.000000 2.785199 1.266775 1.553815 2.572822 0.000000 1.823556 3.609021 2.660384 3.819992 2.403584 0.000000 2.699269 2.444181 2.507963 3.643495 1.463372 1.374140 0.000000 3.389830 4.460942 2.579610 1.541098 3.955975 4.828870 4.946168 0.000000 2.852200 4.997963 4.123503 5.210393 3.855066 1.501964 2.583270 6.098821 0.000000 2.457589 2.812241 1.105554 2.188472 2.178790 3.344166 3.189875 2.774644 4.750704 0.000000 3.018477 3.373994 2.173345 1.106332 2.838056 3.722957 3.610085 2.187807 4.977518 3.093343 0.000000 3.823840 2.662923 2.135527 1.107810 2.693538 4.504507 4.004373 2.189100 5.958427 2.542606 1.779060 0.000000 3.751161 2.785237 3.532921 4.579141 2.230165 2.176507 1.092770 5.959990 2.909554 4.158143 4.463290 4.792715 0.000000 2.992466 5.089173 2.874422 2.199775 4.342065 4.636929 5.058986 1.105787 5.724039 3.136409 2.551625 3.115312 6.119461 0.000000 3.799981 4.641244 2.838510 2.197501 4.242683 5.281733 5.342951 1.106195 6.592838 2.581967 3.112495 2.552662 6.359381 1.789146 0.000000 4.372793 5.099709 3.532668 2.190417 4.754931 5.732936 5.784043 1.104638 6.979186 3.792141 2.532652 2.530442 6.743864 1.785161 1.786307 0.000000 3.081912 5.624755 4.541582 5.374697 4.460552 2.160255 3.302778 6.150100 1.106040 5.288690 4.962715 6.218071 3.676354 5.649967 6.779437 6.933685 0.000000 3.088670 5.624116 4.545264 5.760028 4.458421 2.159512 3.297025 6.475088 1.105928 4.961620 5.680069 6.550570 3.669893 6.013254 6.838408 7.431287 1.778569 0.000000 3.810471 5.156095 4.789652 5.886365 4.175004 2.156342 2.736925 6.934179 1.102301 5.428746 5.605767 6.505659 2.622108 6.661253 7.432267 7.785301 1.792304 1.791923 0.000000 C7H10OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1393 AuxInfo=1/0/N:8,9,4,7,6,5,3,2,1/CRV:4.3,5.3,6.3,8.1/rA:19SO1CCC3C3C3CCHHHHHHHHHH/rB:;s1;s3;s2s3;s1;s5s6;s4;s6;s3;s4;s4;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 1.9323808 1.1124027 0.7466496 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15096 LenC2= 2953 LenP2D= 10185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.21D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -745.205688172115 -744.618853301440 0.586834870676 -745.207129959296 -0.588276657857 -745.465425413896 -0.258295454600 -745.478458752751 -0.013033338854 -745.483466305475 -0.005007552724 -745.484187258114 -0.000720952639 -745.484432841597 -0.000245583484 -745.484472480700 -0.000039639103 -745.484476881209 -0.000004400508 -745.484525147992 -0.000048266783 -745.484525101299 0.000000046693 -745.484525138900 -0.000000037601 -745.484525291727 -0.000000152827 -745.484525329272 -0.000000037546 -745.484525330222 -0.000000000950 -745.484525330272 -0.000000000050 -745.484525330263 0.000000000008 -745.484525330 18 7.426410328445e+02 -2.780786509373e+03 7.796525305241e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25683012. IVT= 62208 IEndB= 62208 NGot= 2818572288 MDV= 2793859350 LenX= 2793859350 LenY= 2793844985 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= 7021 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= 2818571976 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25676193. 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= 7021 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= 5.07D-15 1.67D-09 XBig12= 3.24D+02 1.40D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.07D-15 1.67D-09 XBig12= 7.96D+01 1.55D+00. 57 vectors produced by pass 2 Test12= 5.07D-15 1.67D-09 XBig12= 3.82D-01 8.08D-02. 57 vectors produced by pass 3 Test12= 5.07D-15 1.67D-09 XBig12= 1.55D-04 1.55D-03. 34 vectors produced by pass 4 Test12= 5.07D-15 1.67D-09 XBig12= 9.35D-09 1.01D-05. 5 vectors produced by pass 5 Test12= 5.07D-15 1.67D-09 XBig12= 6.88D-13 1.01D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 267 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.950 7.492 108.739 -4.633 2.239 58.512 191.291 44.818 277.950 -12.566 9.062 94.798 (Enter /mnt/data/applications/G09/g09/l716.exe) PT340S 2017-07-19T10:13:10.000+02:00 -88.10553 -18.74974 -9.98798 -9.96960 -9.94769 -9.92049 -9.91484 -9.90997 -9.89143 -7.70695 -5.72936 -5.72517 -5.71711 -0.94311 -0.79759 -0.73022 -0.68059 -0.66140 -0.62094 -0.55184 -0.50874 -0.48992 -0.43338 -0.41290 -0.40171 -0.39854 -0.38641 -0.37817 -0.35829 -0.34101 -0.33097 -0.32130 -0.31851 -0.30751 -0.29046 -0.27527 -0.20577 -0.20243 -0.09184 -0.02213 0.01071 0.02431 0.08894 0.09892 0.10555 0.11383 0.12424 0.14539 0.15127 0.15373 0.16439 0.16506 0.17626 0.18521 0.19367 0.20804 0.21471 0.23510 0.23650 0.26349 0.27122 0.28262 0.28873 0.30252 0.31703 0.33068 0.35561 0.37003 0.38300 0.39750 0.40316 0.41754 0.43571 0.44394 0.48501 0.49084 0.49458 0.51478 0.54732 0.55888 0.61524 0.64187 0.67778 0.70996 0.76820 0.77386 0.82119 0.86411 0.88199 0.91079 0.93484 0.95967 0.97193 1.00329 1.04237 1.05744 1.07435 1.10137 1.10655 1.15688 1.21441 1.24127 1.29245 1.34919 1.69404 5.12156 5.13172 5.25813 7.43782 22.34134 22.48243 22.54178 22.60360 22.60995 22.64956 22.69522 41.55765 191.69211 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 O C C C C C C C H H H H H H H H H H 0.165243 -0.217620 -0.519106 -0.329343 0.222188 0.003345 -0.347018 -0.683375 -0.742009 0.293015 0.227636 0.244872 0.279072 0.223049 0.212195 0.226378 0.247803 0.248837 0.244838 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S O C C C C C C C 0.165243 -0.217620 -0.226091 0.143165 0.222188 0.003345 -0.067945 -0.021753 -0.000532 0.00000 -6.59908095e-01 -1.08034168e+00 1.50280210e-01 1.15950414e+02 7.49204274e+00 1.08739239e+02 -4.63309607e+00 2.23859006e+00 5.85124069e+01 -13.9307 -11.4997 0.0013 0.0027 0.0030 11.2805 57.5499 100.8676 105.8382 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 57.4956 100.8416 105.8349 162.0997 178.4765 237.5807 271.3370 297.2676 356.3036 429.6550 467.7570 502.7985 534.3321 616.9396 652.6399 676.7379 805.1709 827.8126 861.6563 926.3147 991.4291 1036.1622 1041.4974 1079.5415 1097.4971 1128.7820 1171.1691 1198.8482 1222.3177 1261.0203 1276.6231 1333.0798 1394.6835 1395.2540 1454.1831 1458.7636 1460.2927 1476.4072 1483.7080 1592.3239 1598.6177 2978.0507 2983.9010 2990.3857 3030.9499 3048.5868 3063.6452 3077.3526 3080.9772 3101.9425 3179.5784 4.6554 2.3279 1.1036 3.1923 2.3772 1.2776 3.5871 3.6206 2.9025 9.2074 3.7696 4.2082 6.0606 5.4677 4.1357 2.5935 1.2977 1.8503 2.0104 2.2572 1.5575 1.4649 1.5559 1.8290 2.5308 4.0141 1.2801 1.9108 1.3864 2.5989 1.2154 1.4097 1.2122 1.2277 1.0436 1.0736 1.0805 1.0465 1.0481 7.7793 8.8683 1.0361 1.0368 1.0601 1.0869 1.0977 1.0969 1.1012 1.0991 1.0996 1.0953 0.0091 0.0139 0.0073 0.0494 0.0446 0.0425 0.1556 0.1885 0.2171 1.0014 0.4859 0.6268 1.0195 1.2261 1.0379 0.6998 0.4957 0.7471 0.8794 1.1412 0.9020 0.9266 0.9944 1.2559 1.7960 3.0134 1.0345 1.6180 1.2204 2.4349 1.1670 1.4760 1.3892 1.4081 1.3003 1.3461 1.3575 1.3440 1.3594 11.6213 13.3531 5.4138 5.4388 5.5854 5.8831 6.0108 6.0659 6.1443 6.1469 6.2340 6.5241 3.4280 1.3027 0.3464 2.5026 0.3987 1.2949 2.9759 1.9730 2.3099 6.9337 6.8824 5.5000 1.0128 19.8175 3.8886 3.9022 18.8062 21.5346 14.7983 16.8740 2.1694 2.0587 6.6963 2.6937 3.9826 16.0558 8.7341 26.3148 5.1902 80.2887 5.1970 4.0828 20.7793 24.9563 19.6570 7.6914 19.7633 14.0826 12.3367 334.8226 17.4440 27.1829 10.4628 11.3235 1.2776 2.0513 9.2469 45.9774 41.1194 13.7815 1.0391 16 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.01 -0.03 0.22 0.02 -0.04 0.12 -0.02 -0.04 0.07 0.10 0.01 -0.08 -0.01 -0.02 0.04 -0.05 0.02 -0.07 -0.04 0.02 -0.12 0.11 0.07 -0.22 -0.09 0.05 -0.21 -0.14 -0.08 0.03 0.23 -0.03 -0.03 0.04 0.04 -0.12 -0.06 0.04 -0.26 0.17 0.04 -0.19 -0.02 0.12 -0.27 0.20 0.09 -0.33 -0.22 0.10 -0.17 0.02 0.02 -0.23 -0.11 0.08 -0.35 0.06 0.02 0.04 -0.05 0.05 0.06 0.01 0.06 -0.03 0.07 0.06 -0.11 -0.02 0.04 0.01 0.02 -0.01 -0.01 -0.02 0.00 -0.01 -0.17 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