Gaussian 09 GINC-KIMIK2065 CBGUSER 000298610 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.1454 0 1 AuxInfo=1/0/N:10,9,7,11,6,5,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.2,9.1/rA:20SOO1N2C3C3CC3CCC3HHHHHHHHH/rB:;;;s1;s4s5;s2;s2s3s5;s6;s7;s1s4;s7;s7;s9;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17968.inp" -scrdir="/scratch/" chk=000298610.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000298610 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 4 4 5 5 6 7 7 7 9 9 9 10 10 10 11 5 11 7 8 8 6 11 6 8 9 10 12 13 14 15 16 17 18 19 20 1.7344 1.757 1.4651 1.3798 1.2119 1.416 1.3176 1.3826 1.4499 1.4757 1.5138 1.105 1.1051 1.1054 1.1035 1.1027 1.0963 1.0974 1.1012 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 6 1 1 6 4 4 5 2 2 2 10 10 12 2 2 3 6 6 6 14 14 15 7 7 7 17 17 18 1 1 4 1 2 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 8 11 6 8 8 5 9 9 10 12 13 12 13 13 3 5 5 14 15 16 15 16 16 17 18 19 18 19 19 4 20 20 90.1171 117.3301 112.2547 110.5276 116.9236 132.5484 113.7082 118.3692 127.9221 109.7941 108.5818 100.6298 112.6826 113.4331 110.9645 121.6653 111.4949 126.8369 112.0003 111.0071 111.721 107.3191 108.141 106.3805 111.5056 111.697 111.0952 107.846 107.3825 107.0892 113.3923 122.0683 124.5394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 8 8 8 7 7 11 11 6 6 1 1 8 8 1 1 6 6 4 4 4 5 5 5 2 2 2 12 12 12 13 13 13 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 11 11 7 7 7 8 8 6 6 11 11 6 6 6 6 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 8 4 20 10 12 13 3 5 5 9 1 20 4 9 4 9 2 3 2 3 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 -0.0001 179.7862 -0.0356 179.9874 -78.295 45.304 161.8652 -2.1594 178.4109 -0.0612 179.7003 0.0604 -179.9632 0.0333 -179.7007 -179.708 0.558 178.048 -1.3455 -2.2237 178.3829 168.1893 -71.8714 46.6938 -12.0876 107.8518 -133.583 -171.1953 -50.4459 69.0576 67.6412 -171.6094 -52.1058 -59.5007 61.2487 -179.2478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19563 LenC2= 3675 LenP2D= 12544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.28D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00512 0.00776 0.01048 0.01414 0.01532 0.01691 0.01908 0.01936 0.01964 0.02127 0.05043 0.05492 0.05594 0.05850 0.06172 0.07369 0.07711 0.11645 0.13759 0.14152 0.15492 0.16000 0.16001 0.16004 0.16010 0.16033 0.20931 0.22130 0.23894 0.24630 0.25000 0.25209 0.25666 0.29548 0.30296 0.30951 0.32411 0.33123 0.33159 0.33302 0.33382 0.33566 0.33972 0.34097 0.35008 0.35278 0.35907 0.36506 0.40285 0.42617 0.49122 0.52226 0.59598 0.90645 RFO step: Lambda=-1.72080931D-06. 1 2 3 0.00263157 0.00000655 0.00000000 0.00000605 0.00000204 0.00000204 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 3.43113 3.41370 2.83225 2.64452 2.37970 2.66339 2.50131 2.65015 2.78183 2.84223 2.89316 2.08583 2.08218 2.07314 2.09061 2.08589 2.08985 2.08560 2.08304 2.06018 1.51288 2.02065 1.95725 1.93733 2.02589 2.31997 1.99496 2.04649 2.24172 1.93640 1.89218 1.80211 1.94410 1.95792 1.92533 2.14719 1.96979 2.16617 1.94795 1.91514 1.90720 1.89760 1.92760 1.86654 1.91056 1.93712 1.93449 1.88794 1.88867 1.90382 2.02236 2.09428 2.16655 0.00004 3.14149 0.00016 3.14088 -1.47254 0.66753 2.70992 -0.02715 3.12355 0.00034 3.13726 -0.00031 -3.14099 -0.00022 -3.13651 3.14155 0.00526 3.11474 -0.01763 -0.02703 3.12378 2.94623 -1.23227 0.80913 -0.20079 1.90389 -2.33789 -3.04650 -0.96376 1.15466 1.12699 -3.07345 -0.95503 -1.04097 1.04177 -3.12299 -0.00015 0.00001 0.00001 -0.00022 -0.00038 0.00013 0.00003 0.00024 0.00033 -0.00012 -0.00006 0.00001 -0.00003 0.00001 0.00003 0.00004 0.00002 0.00003 0.00011 0.00002 0.00008 -0.00010 0.00005 0.00002 -0.00010 0.00008 -0.00011 0.00004 0.00006 -0.00012 0.00002 0.00003 0.00002 0.00006 -0.00001 -0.00003 -0.00006 0.00008 0.00001 0.00004 0.00010 -0.00002 -0.00009 -0.00004 0.00015 0.00001 0.00000 -0.00003 -0.00009 -0.00004 -0.00004 -0.00004 0.00008 0.00011 0.00007 -0.00013 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00003 -0.00005 0.00012 -0.00002 -0.00007 -0.00005 -0.00002 0.00000 0.00005 0.00006 0.00000 0.00001 0.00003 0.00004 0.00007 0.00001 0.00002 0.00005 -0.00005 0.00001 -0.00004 -0.00001 0.00005 0.00001 -0.00006 0.00000 -0.00004 -0.00031 -0.00023 -0.00015 0.00004 -0.00009 0.00005 0.00015 0.00011 0.00015 -0.00011 0.00001 0.00003 0.00000 0.00005 0.00002 0.00001 0.00000 0.00004 0.00004 0.00000 0.00006 0.00001 -0.00004 0.00008 0.00014 -0.00022 -0.00011 0.00011 0.00001 0.00011 0.00002 0.00003 -0.00001 -0.00004 -0.00010 0.00016 -0.00027 0.00009 0.00006 0.00011 0.00008 -0.00012 -0.00012 -0.00002 0.00012 -0.00005 0.00006 -0.00002 -0.00003 -0.00009 0.00000 0.00010 -0.00011 -0.00011 -0.00009 0.00009 0.00005 0.00075 0.00082 0.00072 -0.00045 -0.00005 -0.00006 -0.00005 -0.00004 0.00000 0.00012 0.00011 0.00009 0.00008 -0.00028 0.00012 -0.00025 0.00015 -0.00006 -0.00010 -0.00001 -0.00005 -0.00009 0.00000 0.00044 0.00047 0.00037 0.00035 0.00038 0.00027 0.00052 0.00055 0.00045 -0.00097 -0.00015 0.00015 -0.00070 -0.00085 0.00018 -0.00018 0.00020 0.00037 -0.00046 -0.00045 -0.00004 -0.00006 0.00015 0.00005 0.00009 -0.00002 -0.00006 0.00034 -0.00002 0.00007 0.00056 0.00018 0.00037 -0.00068 0.00031 -0.00051 0.00038 0.00012 -0.00099 -0.00031 -0.00018 0.00011 0.00070 0.00062 0.00000 -0.00045 0.00045 0.00004 0.00058 0.00098 -0.00015 -0.00113 -0.00032 0.00164 0.00027 -0.00039 0.00021 -0.00096 -0.00080 -0.00010 -0.00054 0.00065 0.00577 0.00386 -0.00703 -0.00018 -0.00269 -0.00339 -0.00291 0.00043 0.00065 -0.00141 -0.00294 0.00626 -0.00090 -0.00387 -0.00213 -0.00152 0.00022 0.00356 0.00378 0.00112 0.00133 0.00486 0.00508 0.00559 0.00308 0.00329 0.00380 -0.00476 -0.00327 -0.00437 -0.00375 -0.00227 -0.00337 -0.00518 -0.00369 -0.00479 -0.00127 -0.00038 -0.00001 -0.00067 -0.00094 0.00023 -0.00003 0.00031 0.00052 -0.00057 -0.00044 -0.00001 -0.00006 0.00020 0.00007 0.00009 -0.00002 -0.00002 0.00038 -0.00002 0.00013 0.00057 0.00014 0.00045 -0.00054 0.00009 -0.00063 0.00049 0.00013 -0.00088 -0.00029 -0.00015 0.00009 0.00065 0.00052 0.00017 -0.00072 0.00055 0.00009 0.00069 0.00106 -0.00027 -0.00124 -0.00034 0.00176 0.00023 -0.00033 0.00020 -0.00099 -0.00089 -0.00011 -0.00045 0.00054 0.00566 0.00377 -0.00694 -0.00014 -0.00194 -0.00258 -0.00219 -0.00001 0.00060 -0.00147 -0.00299 0.00623 -0.00090 -0.00375 -0.00202 -0.00143 0.00030 0.00328 0.00390 0.00087 0.00149 0.00480 0.00498 0.00558 0.00302 0.00320 0.00380 -0.00431 -0.00280 -0.00400 -0.00341 -0.00190 -0.00310 -0.00465 -0.00314 -0.00434 3.42985 3.41332 2.83224 2.64385 2.37876 2.66363 2.50128 2.65046 2.78235 2.84166 2.89272 2.08582 2.08212 2.07334 2.09068 2.08598 2.08983 2.08558 2.08341 2.06016 1.51301 2.02122 1.95738 1.93778 2.02535 2.32006 1.99433 2.04699 2.24185 1.93552 1.89189 1.80196 1.94420 1.95857 1.92584 2.14735 1.96907 2.16671 1.94805 1.91583 1.90826 1.89733 1.92636 1.86620 1.91232 1.93734 1.93416 1.88814 1.88769 1.90293 2.02225 2.09383 2.16709 0.00570 -3.13793 -0.00678 3.14075 -1.47449 0.66495 2.70774 -0.02716 3.12414 -0.00113 3.13427 0.00592 3.14129 -0.00396 -3.13853 3.14013 0.00556 3.11802 -0.01373 -0.02616 3.12526 2.95103 -1.22729 0.81471 -0.19777 1.90709 -2.33409 -3.05081 -0.96656 1.15066 1.12359 -3.07535 -0.95813 -1.04562 1.03863 -3.12734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000380 0.000087 0.009271 0.002632 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.820294e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 4 4 5 5 6 7 7 7 9 9 9 10 10 10 11 5 11 7 8 8 6 11 6 8 9 10 12 13 14 15 16 17 18 19 20 1.8157 1.8065 1.4988 1.3994 1.2593 1.4094 1.3236 1.4024 1.4721 1.504 1.531 1.1038 1.1018 1.0971 1.1063 1.1038 1.1059 1.1037 1.1023 1.0902 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-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 = 0.0001|-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 5 7 6 1 1 6 4 4 5 2 2 2 10 10 12 2 2 3 6 6 6 14 14 15 7 7 7 17 17 18 1 1 4 1 2 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 8 11 6 8 8 5 9 9 10 12 13 12 13 13 3 5 5 14 15 16 15 16 16 17 18 19 18 19 19 4 20 20 86.6817 115.7749 112.1419 111.0009 116.0749 132.9242 114.303 117.2555 128.4409 110.9473 108.4138 103.2536 111.3889 112.1803 110.3131 123.0247 112.8608 124.1122 111.6096 109.7296 109.2746 108.7244 110.4433 106.9448 109.4671 110.9887 110.8384 108.171 108.2129 109.0809 115.8726 119.9932 124.1342 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 11 11 5 5 8 8 8 7 7 11 11 6 6 1 1 8 8 1 1 6 6 4 4 4 5 5 5 2 2 2 12 12 12 13 13 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 5 5 11 11 7 7 7 8 8 6 6 11 11 6 6 6 6 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 8 4 20 10 12 13 3 5 5 9 1 20 4 9 4 9 2 3 2 3 14 15 16 14 15 16 17 18 19 17 18 19 17 18 0.0022 -180.006 0.0091 179.9592 -84.3706 38.2466 155.2672 -1.5554 178.9662 0.0195 179.752 -0.0178 180.0344 -0.0124 -179.7088 179.9977 0.3013 178.4616 -1.0103 -1.549 178.9792 168.8068 -70.6038 46.3599 -11.5045 109.0849 -133.9513 -174.5518 -55.2196 66.1573 64.572 -176.0958 -54.719 -59.6433 59.6889 -DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.1454 AuxInfo=1/0/N:10,9,7,11,6,5,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.2,9.1/rA:20SOO1N2C3C3CC3CCC3HHHHHHHHH/rB:;;;s1;s4s5;s2;s2s3s5;s6;s7;s1s4;s7;s7;s9;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.939579 0.000000 3.017547 2.264588 0.000000 2.581016 4.292025 4.707477 0.000000 1.734410 2.339273 2.382839 2.343295 0.000000 2.569326 2.902891 3.692458 1.416031 1.382579 0.000000 5.147969 1.465105 2.702562 5.754123 3.701371 4.367234 0.000000 2.718032 1.379819 1.211923 3.767020 1.449894 2.593218 2.430374 0.000000 4.021457 2.902062 4.481003 2.483708 2.568516 1.475742 4.233074 3.271418 0.000000 5.652493 2.437224 3.147601 6.384414 4.346695 5.054274 1.513752 3.105049 4.966080 0.000000 1.757030 4.766576 4.535192 1.317636 2.471395 2.270368 6.167079 3.877468 3.631122 6.731676 0.000000 5.208247 2.097454 2.483886 6.175998 3.985097 4.855475 1.104993 2.607602 4.931545 2.191465 6.419849 0.000000 5.897157 1.991237 3.711358 6.112356 4.314706 4.700088 1.105072 3.242516 4.228308 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1.92782 -1.25553 0.73409 0.49416 0.42601 1.30497 -0.37562 0.59881 -0.99951 0.10880 0.01469 0.50289 0.54991 0.71241 -0.13875 0.33315 -0.42464 0.14027 0.17341 -0.02289 -1.19916 0.13409 1.07560 -0.02875 0.24614 -1.06912 -1.12088 -1.04890 -0.68969 -0.27239 0.14988 -0.94045 0.26210 0.26894 0.36900 0.29006 -0.34786 -1.04138 -0.01226 -1.02084 1.00633 2.89684 -1.35807 -1.57835 -0.23508 -1.30658 -1.51142 0.25792 -0.06637 -0.00001 -0.03208 -0.34805 -0.10426 -0.07404 0.01907 0.00811 -0.06778 -0.01318 -0.02317 0.01378 -0.09091 0.01589 0.00871 -0.02039 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74106 1.22731 0.97807 1.00678 1.09813 0.83823 1.79185 1.80135 1.80364 0.21098 0.20921 0.20952 0.62615 0.75207 0.77273 0.28182 0.54183 0.72342 1.13233 0.85933 0.94659 0.88550 1.01774 1.20040 1.22563 0.20176 0.38439 0.42698 1.13244 0.85922 0.97198 0.84055 1.26595 1.08318 1.06382 0.39053 0.25304 0.35765 1.15981 0.83029 0.89282 0.74279 0.99269 1.03916 0.88069 0.11392 0.15057 0.21681 1.17422 0.81388 0.73575 0.70898 0.89805 0.89113 0.87978 0.10181 0.09195 0.25832 1.17446 0.81395 0.77439 0.30861 0.83653 0.90609 0.80715 0.00877 -0.07277 0.10703 1.17442 0.81419 0.75292 0.59047 0.66741 0.98108 0.93686 0.03970 0.17577 0.12026 1.17447 0.81379 0.80354 0.15310 0.90095 0.82919 0.77853 -0.00552 0.10633 0.11790 1.17413 0.81431 0.72457 0.71271 0.95767 0.88721 0.91485 0.22354 0.16650 0.20008 1.17419 0.81438 0.72776 0.66970 0.91903 0.93601 0.88104 0.20393 0.21952 0.13995 1.17445 0.81411 0.78658 0.57445 0.94832 0.83453 0.81604 0.17226 0.12541 0.22772 0.51057 0.25644 0.51543 0.26574 0.50121 0.21990 0.50554 0.24978 0.50601 0.25054 0.51067 0.26370 0.51061 0.26118 0.50835 0.23211 0.50677 0.21429 1.2687 -1.1390 0.5554 1.7932 -62.4305 -76.3186 -71.1732 -7.9226 4.6192 0.9370 7.5436 -6.3445 -1.1991 -7.9226 4.6192 0.9370 26.7724 -11.6453 41.9191 1.7014 17.7601 3.4500 1.5437 -1.7005 19.4735 5.3934 -1857.9761 -600.1447 -283.1447 -77.4980 13.0354 -2.8140 117.0690 -60.8970 106.7461 -476.1672 -379.6306 -145.7750 32.9520 -14.1451 1.5612 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.1454 AuxInfo=1/0/N:10,9,7,11,6,5,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.2,9.1/rA:20SOO1N2C3C3CC3CCC3HHHHHHHHH/rB:;;;s1;s4s5;s2;s2s3s5;s6;s7;s1s4;s7;s7;s9;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.055198 0.000000 3.034043 2.337741 0.000000 2.664975 4.365073 4.753375 0.000000 1.815674 2.392914 2.414966 2.362222 0.000000 2.662421 2.982568 3.755088 1.409406 1.402398 0.000000 5.249850 1.498761 2.753358 5.856481 3.768642 4.480307 0.000000 2.795237 1.399419 1.259283 3.806745 1.472082 2.635459 2.455342 0.000000 4.145348 3.006040 4.593715 2.488000 2.617548 1.504043 4.394245 3.341509 0.000000 5.835818 2.496180 3.308166 6.531293 4.478886 5.203240 1.530997 3.213405 5.126123 0.000000 1.806452 4.836082 4.560086 1.323638 2.486008 2.268193 6.251295 3.915452 3.648857 6.881530 0.000000 5.225341 2.123607 2.435660 6.235426 3.999650 4.932307 1.103772 2.577503 5.082232 2.189713 6.445647 0.000000 6.034351 2.053665 3.749382 6.284530 4.422160 4.882159 1.101842 3.280629 4.481765 2.198114 6.846391 1.810183 0.000000 4.539003 2.258704 4.239277 3.411421 2.789136 2.163565 3.490838 3.000554 1.097056 4.183686 4.426413 4.303602 3.496604 0.000000 4.672987 3.575748 5.195500 2.855343 3.255478 2.146969 4.887737 3.968556 1.106302 5.834168 4.041398 5.487838 4.799522 1.790714 0.000000 4.712806 3.880937 5.427672 2.678255 3.374906 2.139290 5.215020 4.199939 1.103805 5.724134 3.928796 5.995262 5.296587 1.807714 1.775977 0.000000 6.840038 3.447191 4.119743 7.613301 5.525460 6.269994 2.166908 4.192047 6.128233 1.105901 7.953147 2.553987 2.532698 5.138734 6.767506 6.733601 0.000000 6.101608 2.727189 3.986877 6.402810 4.626283 5.091950 2.184590 3.607784 4.796871 1.103652 6.906096 3.107204 2.554965 3.815223 5.575580 5.216914 1.789503 0.000000 5.365569 2.810890 2.835565 6.413012 4.281711 5.193950 2.181671 3.033590 5.404414 1.102296 6.571794 2.510616 3.110551 4.601980 6.209643 5.973142 1.788879 1.796802 0.000000 2.533931 5.921780 5.494588 2.135422 3.556152 3.310395 7.324774 4.955715 4.604669 7.928093 1.090203 7.480316 7.932071 5.452464 4.914261 4.755524 8.998898 7.950279 7.563701 0.000000 1.7678716 0.6150117 0.4784946 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 132 132 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19563 LenC2= 3661 LenP2D= 12424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.41D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 132 132 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -874.419212957637 -874.346983379850 0.072229577787 -874.619026645594 -0.272043265743 -874.660146596364 -0.041119950770 -874.696352196860 -0.036205600496 -874.703382685917 -0.007030489057 -874.704442481668 -0.001059795750 -874.704487022749 -0.000044541081 -874.704494847641 -0.000007824893 -874.704511912416 -0.000017064775 -874.704511672210 0.000000240206 -874.704512017023 -0.000000344813 -874.704512105819 -0.000000088796 -874.704512121725 -0.000000015906 -874.704512122154 -0.000000000429 -874.704512122192 -0.000000000038 -874.704512122207 -0.000000000015 -874.704512122196 0.000000000011 -874.704512122 18 8.721411447950e+02 -3.460318537953e+03 1.012963609276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.99140466e-01 -4.48131514e-01 2.18523602e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.009043419 0.047535065 -0.025055320 -0.008562624 -0.014962222 0.008103585 0.020581969 0.061828766 -0.027758613 0.002358282 -0.016475061 0.008564712 0.004003833 -0.006992506 0.003994656 -0.017398434 -0.008393145 -0.000249508 0.003302409 -0.001731889 0.009398254 -0.010594906 -0.043727822 0.021366061 0.013112766 -0.016925755 0.007655310 0.004359816 0.002012402 -0.010347672 -0.002793241 -0.006524143 0.002833426 0.002739160 -0.000650831 -0.000252223 0.006327544 0.003436346 -0.001514988 -0.005708355 0.001765116 -0.000008869 -0.001841619 0.000634406 0.001830069 -0.003574666 0.000726274 -0.001561739 0.005738860 0.000348880 0.002105625 -0.001036383 -0.005254754 0.001417966 -0.000500580 0.002193953 0.000306248 -0.001470414 0.001156921 -0.000826980 0.061828766 0.014514536 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -874.716091384974 -874.716161156198 -0.000069771224 -874.716153673211 0.000007482987 -874.716163001623 -0.000009328412 -874.716238114405 -0.000075112781 -874.716237691294 0.000000423110 -874.716238230650 -0.000000539356 -874.716238282442 -0.000000051792 -874.716238327263 -0.000000044821 -874.716238327822 -0.000000000558 -874.716238328175 -0.000000000354 -874.716238328175 0.000000000000 -874.716238328170 0.000000000005 -874.716238328 13 8.714713903005e+02 -3.431659837160e+03 9.991119951562e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.137810 -18.812310 -18.764678 -14.021935 -10.043453 -9.974910 -9.968888 -9.962936 -9.959895 -9.898419 -9.897917 -7.738981 -5.760453 -5.756103 -5.751096 -1.012092 -0.934711 -0.904715 -0.754051 -0.726408 -0.702242 -0.642721 -0.608582 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22.624810 22.688279 31.490559 41.503858 41.547596 191.649841 121.095899 29.115836 29.117140 22.046187 15.956393 15.954232 15.956377 15.959768 15.953227 15.956796 15.955202 18.392511 17.455413 17.460519 17.470057 2.474877 2.800038 1.849400 2.092078 1.753129 1.584401 1.714416 1.612240 1.658943 1.712016 1.705773 1.422774 1.398509 1.352981 1.911739 1.216502 1.794843 1.530302 1.364256 1.326259 1.270722 1.308841 1.784178 1.300938 1.896980 1.992743 2.141877 2.179490 1.470843 2.268053 1.926750 2.016805 2.143505 2.325824 2.150603 2.215802 1.252621 1.160750 1.203418 1.645999 1.254054 1.281283 0.940821 1.189635 1.544816 1.242021 1.398977 1.439330 1.582630 1.446573 1.479624 1.706795 1.326558 1.395032 1.523619 1.446847 1.355416 1.777890 1.589270 1.366612 1.641003 1.356012 1.983949 2.356338 1.987656 2.762431 2.152163 2.989955 1.854802 1.908057 1.937101 3.267898 1.990339 2.346873 3.093017 2.573570 2.093009 2.423311 2.228561 2.309742 2.693909 2.444407 2.664478 2.647323 2.684552 2.815012 2.836844 2.915979 2.743313 2.942248 2.964625 2.975584 2.707715 2.810311 2.569242 2.664467 2.611115 2.661509 2.863757 2.938475 2.937570 2.849099 2.664940 3.960335 5.061916 5.348646 13.837814 13.892189 13.871873 29.763144 57.412588 57.400236 57.406302 57.403667 57.381662 57.391026 57.389349 80.070107 105.849371 105.840656 495.248944 8.714713903005D+02 PT532.800S 2018-04-18T23:27:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O N C C C C C C C H H H H H H H H H 0.385843 -0.280651 -0.218359 -0.019552 -0.553874 0.335794 -0.253081 0.327722 -0.775580 -0.685526 -0.473877 0.232983 0.218834 0.278886 0.244674 0.243449 0.225629 0.228206 0.259537 0.278941 0.00000 -9.97491 -9.96889 -9.96294 -9.95990 -9.89842 -9.89792 -7.73898 -5.76045 -5.75610 -5.75110 -1.01209 -0.93471 -0.90472 -0.75405 -0.72641 -0.70224 -0.64272 -0.60858 -0.56522 -0.53095 -0.49810 -0.46966 -0.43231 -0.41882 -0.40824 -0.39529 -0.38970 -0.38791 -0.36595 -0.35574 -0.35070 -0.34429 -0.33326 -0.32800 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125 126 127 128 129 130 131 132 133 134 135 136 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74111 1.22725 0.97896 1.00649 1.10266 0.85438 1.79113 1.79949 1.80359 0.21134 0.20984 0.20984 0.61268 0.72321 0.76711 0.31976 0.54928 0.75200 1.13241 0.85927 0.95059 0.90077 1.00392 1.18353 1.22484 0.21189 0.38405 0.43301 1.13254 0.85915 0.97566 0.86150 1.27056 1.05185 1.05026 0.41630 0.26186 0.37229 1.15983 0.83027 0.89542 0.74371 0.99526 1.03286 0.87951 0.10583 0.14341 0.22478 1.17436 0.81392 0.73186 0.73705 0.87443 0.86231 0.86252 0.09114 0.08002 0.26418 1.17450 0.81399 0.77384 0.33650 0.83503 0.89938 0.79586 0.00981 -0.08849 0.11660 1.17446 0.81419 0.75170 0.60453 0.65798 0.97664 0.93465 0.04343 0.16922 0.12952 1.17458 0.81382 0.80121 0.22529 0.88122 0.81555 0.76081 -0.00259 0.09634 0.12973 1.17416 0.81431 0.72607 0.71635 0.95836 0.87363 0.91377 0.21999 0.16167 0.19696 1.17423 0.81440 0.72784 0.67471 0.90821 0.93022 0.88059 0.19012 0.21701 0.14665 1.17454 0.81409 0.78541 0.59028 0.93860 0.82413 0.79802 0.18081 0.12310 0.22984 0.50991 0.25074 0.51595 0.26094 0.50524 0.22064 0.50443 0.25171 0.50541 0.25207 0.50686 0.27319 0.50856 0.26535 0.50806 0.23783 0.50631 0.22041 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O N C C C C C C C H H H H H H H H H 0.339888 -0.284275 -0.251965 -0.010882 -0.491783 0.332976 -0.256316 0.304024 -0.755262 -0.663974 -0.458818 0.239354 0.223103 0.274121 0.243863 0.242523 0.219953 0.226086 0.254108 0.273277 0.00000 4.88572520e-01 -5.33071485e-01 2.49849818e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2418 -1.3549 0.6351 1.9445 -60.9500 -76.3879 -71.6439 -7.4555 4.5359 0.6883 8.7106 -6.7273 -1.9833 -7.4555 4.5359 0.6883 34.7898 -16.4612 41.0480 1.0420 17.0458 4.3401 2.8321 -2.6717 18.5237 5.8550 -1919.8370 -641.0891 -275.2544 -72.5936 20.5146 1.5019 119.0393 -57.2421 108.4603 -495.3550 -395.5013 -151.4535 32.2238 -12.6000 3.7021 0 -874.7162383 5.116E-9 1.554E-4 6.4761277,-5.0015613,-1.4745664,-5.5430113,3.3723163,0.5117627 C01 [X(C7H9N1O2S1)] 0.4885725 -0.5330715 0.2498498 @ 0.000158209 -0.000192386 -0.000121970 -0.000163290 0.000086199 -0.000181596 -0.000100465 -0.000325507 0.000176067 -0.000035774 0.000028422 -0.000106739 -0.000328819 0.000151966 -0.000030030 0.000114998 -0.000388999 0.000152732 0.000106053 -0.000014606 0.000034601 0.000553533 0.000414834 -0.000075061 -0.000144035 0.000249352 -0.000070948 -0.000018230 -0.000052164 0.000318737 -0.000130226 0.000063092 0.000229160 -0.000013466 0.000019935 -0.000015213 -0.000054470 0.000012704 -0.000014961 0.000014919 -0.000034496 0.000009496 -0.000027237 -0.000055157 0.000021577 0.000090301 -0.000077990 -0.000014716 0.000023593 0.000052218 -0.000121492 -0.000014467 -0.000017172 -0.000042360 -0.000029709 0.000037869 -0.000110938 -0.000001415 0.000041886 -0.000036346 162.1454 AuxInfo=1/0/N:10,9,7,11,6,5,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.2,9.1/rA:20SOO1N2C3C3CC3CCC3HHHHHHHHH/rB:;;;s1;s4s5;s2;s2s3s5;s6;s7;s1s4;s7;s7;s9;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000298610 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H9NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.1454 0 1 AuxInfo=1/0/N:10,9,7,11,6,5,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.2,9.1/rA:20SOO1N2C3C3CC3CCC3HHHHHHHHH/rB:;;;s1;s4s5;s2;s2s3s5;s6;s7;s1s4;s7;s7;s9;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22905.inp" -scrdir="/scratch/" chk=000298610-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000298610 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000523 0.000151 0.165859 0.038596 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.688442e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 686.3601746201 136 312 136 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.1454 AuxInfo=1/0/N:10,9,7,11,6,5,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.2,9.1/rA:20SOO1N2C3C3CC3CCC3HHHHHHHHH/rB:;;;s1;s4s5;s2;s2s3s5;s6;s7;s1s4;s7;s7;s9;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.055199 0.000000 3.034044 2.337741 0.000000 2.664976 4.365074 4.753375 0.000000 1.815675 2.392914 2.414965 2.362222 0.000000 2.662422 2.982568 3.755087 1.409407 1.402399 0.000000 5.249850 1.498760 2.753357 5.856481 3.768641 4.480306 0.000000 2.795237 1.399419 1.259282 3.806746 1.472081 2.635459 2.455342 0.000000 4.145348 3.006041 4.593715 2.488001 2.617548 1.504043 4.394244 3.341509 0.000000 5.835819 2.496180 3.308166 6.531293 4.478886 5.203241 1.530997 3.213406 5.126124 0.000000 1.806452 4.836083 4.560086 1.323638 2.486008 2.268193 6.251295 3.915452 3.648858 6.881531 0.000000 5.225342 2.123606 2.435661 6.235426 3.999649 4.932306 1.103772 2.577503 5.082232 2.189713 6.445647 0.000000 6.034352 2.053665 3.749382 6.284531 4.422160 4.882159 1.101842 3.280630 4.481765 2.198115 6.846392 1.810183 0.000000 4.539003 2.258704 4.239277 3.411421 2.789136 2.163565 3.490837 3.000554 1.097056 4.183686 4.426413 4.303602 3.496603 0.000000 4.672987 3.575748 5.195500 2.855342 3.255478 2.146968 4.887736 3.968556 1.106302 5.834168 4.041398 5.487838 4.799522 1.790715 0.000000 4.712806 3.880938 5.427671 2.678255 3.374906 2.139289 5.215019 4.199939 1.103805 5.724134 3.928797 5.995261 5.296586 1.807714 1.775977 0.000000 6.840038 3.447191 4.119743 7.613302 5.525460 6.269995 2.166909 4.192048 6.128234 1.105901 7.953147 2.553987 2.532699 5.138734 6.767507 6.733602 0.000000 6.101608 2.727189 3.986876 6.402810 4.626282 5.091950 2.184590 3.607784 4.796871 1.103653 6.906096 3.107203 2.554965 3.815223 5.575580 5.216913 1.789503 0.000000 5.365569 2.810890 2.835565 6.413013 4.281711 5.193950 2.181671 3.033591 5.404414 1.102296 6.571794 2.510617 3.110551 4.601980 6.209643 5.973142 1.788880 1.796801 0.000000 2.533931 5.921780 5.494588 2.135422 3.556152 3.310396 7.324774 4.955715 4.604670 7.928093 1.090203 7.480317 7.932071 5.452464 4.914261 4.755524 8.998898 7.950278 7.563701 0.000000 C7H9NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.1454 AuxInfo=1/0/N:10,9,7,11,6,5,8,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.2,9.1/rA:20SOO1N2C3C3CC3CCC3HHHHHHHHH/rB:;;;s1;s4s5;s2;s2s3s5;s6;s7;s1s4;s7;s7;s9;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 1.7678713 0.6150116 0.4784945 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19563 LenC2= 3661 LenP2D= 12424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.41D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -874.432384142921 -874.297055760796 0.135328382126 -874.610375878421 -0.313320117625 -874.654207069342 -0.043831190922 -874.700487224983 -0.046280155640 -874.713479841606 -0.012992616623 -874.716092692021 -0.002612850416 -874.716190286720 -0.000097594699 -874.716205857437 -0.000015570716 -874.716222919798 -0.000017062361 -874.716222786123 0.000000133675 -874.716223020509 -0.000000234386 -874.716223106873 -0.000000086364 -874.716223135563 -0.000000028690 -874.716223136903 -0.000000001341 -874.716223137043 -0.000000000140 -874.716223137080 -0.000000000037 -874.716223137064 0.000000000016 -874.716223137 18 8.714714806655e+02 -3.431660008555e+03 9.991121301319e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690267. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.50D-15 1.59D-09 XBig12= 2.73D+02 1.10D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.50D-15 1.59D-09 XBig12= 1.57D+02 2.45D+00. 60 vectors produced by pass 2 Test12= 6.50D-15 1.59D-09 XBig12= 6.51D-01 9.90D-02. 60 vectors produced by pass 3 Test12= 6.50D-15 1.59D-09 XBig12= 3.46D-04 2.03D-03. 41 vectors produced by pass 4 Test12= 6.50D-15 1.59D-09 XBig12= 3.88D-08 2.75D-05. 6 vectors produced by pass 5 Test12= 6.50D-15 1.59D-09 XBig12= 4.58D-12 2.73D-07. 2 vectors produced by pass 6 Test12= 6.50D-15 1.59D-09 XBig12= 8.91D-16 4.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 289 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.425 -1.299 115.013 -5.021 -0.022 58.150 245.742 -26.337 278.628 -16.229 2.643 87.800 (Enter /mnt/data/applications/G09/g09/l716.exe) PT585.400S 2018-04-18T23:29:46.000+02:00 -88.13781 -18.81231 -18.76468 -14.02193 -10.04345 -9.97491 -9.96888 -9.96293 -9.95988 -9.89842 -9.89792 -7.73898 -5.76045 -5.75610 -5.75109 -1.01209 -0.93471 -0.90471 -0.75405 -0.72640 -0.70224 -0.64272 -0.60858 -0.56522 -0.53095 -0.49810 -0.46966 -0.43231 -0.41881 -0.40824 -0.39529 -0.38970 -0.38790 -0.36595 -0.35574 -0.35070 -0.34429 -0.33326 -0.32800 -0.29797 -0.26518 -0.25969 -0.25140 -0.23521 -0.22571 -0.10360 -0.03998 -0.02491 0.03014 0.03115 0.06480 0.08923 0.10013 0.10562 0.12614 0.14025 0.14819 0.15188 0.16426 0.17016 0.17597 0.18478 0.19084 0.19566 0.22482 0.23494 0.23813 0.24051 0.26089 0.26729 0.27748 0.28613 0.29073 0.31348 0.31458 0.31836 0.33562 0.36177 0.38641 0.39236 0.39919 0.41811 0.43138 0.45925 0.46712 0.47350 0.47711 0.49526 0.51449 0.54470 0.55931 0.59114 0.61586 0.66299 0.69395 0.71303 0.72971 0.77715 0.79647 0.81384 0.83450 0.86290 0.87162 0.90206 0.91465 0.98094 0.98394 1.01709 1.06834 1.07152 1.08203 1.08921 1.11092 1.14711 1.19946 1.20953 1.25740 1.27972 1.40148 1.67073 1.74273 5.06771 5.10277 5.19188 7.39738 22.31145 22.44327 22.48194 22.56635 22.60809 22.62481 22.68829 31.49056 41.50386 41.54759 191.64985 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O N C C C C C C C H H H H H H H H H 0.339910 -0.284246 -0.251937 -0.010875 -0.491766 0.333025 -0.256351 0.303955 -0.755380 -0.664000 -0.458842 0.239362 0.223104 0.274147 0.243892 0.242548 0.219963 0.226088 0.254130 0.273271 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O N C C C C C C C 0.339910 -0.284246 -0.251937 -0.010875 -0.491766 0.333025 0.206115 0.303955 0.005207 0.036182 -0.185571 0.00000 5.17296398e-01 5.63334685e-01 2.01789523e-02 1.41424696e+02 -1.29922074e+00 1.15012858e+02 -5.02060563e+00 -2.16345960e-02 5.81498809e+01 -34.3171 -12.8898 -2.3062 0.0018 0.0028 0.0031 7.2376 37.3501 59.0592 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -33.9604 37.2498 58.9912 89.9461 144.0998 152.6131 223.1474 250.2698 289.2193 304.0199 330.7961 428.6538 458.1723 475.4660 552.9991 636.1432 640.8806 715.8028 726.4294 772.3549 786.5238 797.9291 814.8744 916.6975 964.1197 1019.5332 1044.9390 1049.9348 1095.5881 1154.2485 1197.1658 1249.6693 1278.1371 1315.5407 1357.1158 1391.5663 1392.7395 1418.3404 1443.6645 1455.0979 1464.0168 1468.5713 1484.6011 1519.9300 1603.9961 2994.1548 2994.5742 3032.2140 3073.6683 3088.4006 3096.5374 3121.5360 3153.2601 3217.3933 1.0863 2.9175 4.4579 4.6965 3.1595 4.6683 1.2808 4.2868 7.1652 2.7338 3.4322 3.4452 8.2276 5.2557 5.6842 8.6321 5.6298 8.3320 3.4615 6.0008 1.2805 3.1575 1.4804 3.1769 3.0893 3.1182 1.5994 2.5990 2.1605 1.6598 2.3433 1.7829 1.1169 3.8849 1.4386 1.2359 1.2431 7.8494 1.2585 1.1013 1.0439 1.0676 1.0527 3.6355 9.9740 1.0364 1.0408 1.0591 1.0947 1.0976 1.1035 1.1059 1.0976 1.0954 0.0007 0.0024 0.0091 0.0224 0.0387 0.0641 0.0376 0.1582 0.3531 0.1489 0.2213 0.3730 1.0176 0.7000 1.0242 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