Gaussian 09 GINC-KIMIK2111 CBGUSER 000162885 EM64L-G09RevD.01 5-Sep-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 154.18959999999998 0 1 AuxInfo=1/0/N:6,5,9,8,7,4,3,2,1/CRV:3.2,5.3,6.1,8.1/rA:16SS1ON1CCC3CC2HHHHHHH/rB:;;;s3;s5;s1s2s3;s1;s4s8;s5;s5;s6;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28317.inp" -scrdir="/scratch/" chk=000162885.chk nprocshared=8 mem=21GB #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 000162885 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 32 16 14 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 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 (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 1 1 2 3 3 4 5 5 5 6 6 6 8 8 8 7 8 7 5 7 9 6 10 11 12 13 14 9 15 16 1.7585 1.8077 1.6751 1.4376 1.3639 1.1605 1.5139 1.0941 1.095 1.0936 1.095 1.0949 1.4642 1.0942 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 3 3 3 6 6 10 5 5 5 12 12 13 1 1 2 1 1 1 9 9 15 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 8 7 6 10 11 10 11 11 12 13 14 13 14 14 2 3 3 9 15 16 15 16 16 99.1982 120.9874 109.0127 109.7367 109.5471 109.1468 109.3578 110.0203 110.9743 110.5877 110.5893 108.851 108.862 106.8623 122.3288 123.1902 114.4742 111.9767 109.3421 109.0338 109.6321 109.3379 107.407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A24 A25 4 4 9 9 8 8 12 12 -1 -2 180.0851 estimate D2E/DX2|estimate D2E/DX2 180.3837 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 8 8 7 7 7 7 7 7 5 5 3 3 3 10 10 10 11 11 11 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 8 8 8 5 5 5 7 7 6 6 6 6 6 6 6 6 6 2 3 9 15 16 6 10 11 1 2 12 13 14 12 13 14 12 13 14 -90.9989 89.9971 179.9969 -58.2921 58.8684 179.3979 -61.1174 59.7695 -0.9296 179.9951 -179.9546 -59.048 59.1238 60.1951 -178.8982 -60.7265 -60.2089 60.6977 178.8695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 69 100 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 16 16 16 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= 2926 NPrTT= 14069 LenC2= 2682 LenP2D= 8820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 5.01D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00582 0.01150 0.01395 0.02153 0.03072 0.05301 0.05611 0.05686 0.05854 0.07086 0.07903 0.09775 0.10256 0.10818 0.11290 0.12015 0.13565 0.15721 0.16019 0.16107 0.16154 0.19318 0.22058 0.23512 0.24715 0.26053 0.27073 0.31102 0.33973 0.34244 0.34261 0.34298 0.34330 0.34370 0.34610 0.35581 0.37281 0.40363 0.43053 0.51084 1.22886 RFO step: Lambda=-9.86410305D-07. 1 2 3 0.00175969 0.00000399 0.00000000 0.00000285 0.00000056 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3.52226 3.59038 3.17458 2.84878 2.58768 2.25449 2.87808 2.09061 2.09071 2.08820 2.08346 2.08350 2.76309 2.08349 2.08319 1.71712 2.12942 1.85218 1.88680 1.88734 1.96029 1.95987 1.91362 1.91120 1.93514 1.93542 1.89278 1.89261 1.89567 2.18492 1.98433 2.11394 1.90580 1.88023 1.88178 1.95149 1.95032 1.89165 3.16032 3.15019 0.00436 -3.13683 -3.11875 -0.99599 1.04218 3.13599 -1.04080 1.02980 -0.00031 -3.14152 3.14076 -1.05452 1.05289 1.08257 -3.11270 -1.00530 -1.08381 1.00410 3.11150 -0.00016 0.00005 0.00001 0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00010 0.00004 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00007 0.00009 -0.00002 -0.00003 0.00000 -0.00002 -0.00003 0.00008 0.00001 0.00010 -0.00040 0.00001 -0.00005 0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00045 -0.00058 -0.00004 -0.00027 0.00018 0.00006 0.00000 0.00007 0.00008 0.00002 -0.00007 -0.00006 0.00022 -0.00005 0.00004 0.00039 -0.00001 0.00015 0.00004 0.00022 0.00010 -0.00006 -0.00042 0.00008 -0.00016 -0.00016 0.00002 0.00004 0.00019 0.00026 0.00017 -0.00042 0.00034 0.00034 0.00006 -0.00057 0.00017 -0.00030 -0.00021 -0.00699 -0.00169 -0.00101 -0.00080 -0.00109 -0.00123 -0.00012 0.00010 -0.00025 -0.00022 0.00044 -0.00012 -0.00015 -0.00012 -0.00031 -0.00034 -0.00032 0.00021 0.00018 0.00020 -0.00070 0.00104 0.00012 0.00035 0.00028 -0.00008 0.00004 -0.00007 -0.00009 -0.00002 0.00009 0.00007 -0.00034 0.00006 -0.00008 -0.00053 -0.00013 -0.00019 0.00006 -0.00016 -0.00021 0.00001 0.00046 0.00002 0.00016 0.00014 -0.00002 -0.00005 -0.00025 -0.00012 0.00005 0.00006 -0.00038 -0.00064 -0.00011 0.00068 -0.00001 0.00042 0.00074 -0.00119 0.00096 -0.00018 0.00434 0.00455 0.00464 0.00059 0.00027 0.00077 0.00008 -0.00101 0.00016 0.00025 0.00013 0.00031 0.00040 0.00028 -0.00015 -0.00006 -0.00018 -0.00114 0.00046 0.00008 0.00008 0.00046 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00012 0.00001 -0.00004 -0.00015 -0.00014 -0.00004 0.00011 0.00006 -0.00010 -0.00006 0.00004 0.00009 -0.00001 -0.00002 0.00000 -0.00001 -0.00006 0.00014 0.00022 -0.00036 -0.00004 -0.00031 -0.00006 0.00010 0.00015 0.00012 0.00052 -0.00818 -0.00072 -0.00119 0.00354 0.00346 0.00341 0.00046 0.00038 0.00052 -0.00014 -0.00058 0.00005 0.00010 0.00001 0.00000 0.00005 -0.00004 0.00006 0.00012 0.00003 3.52111 3.59084 3.17466 2.84886 2.58813 2.25447 2.87811 2.09061 2.09070 2.08820 2.08348 2.08351 2.76297 2.08350 2.08314 1.71697 2.12929 1.85214 1.88690 1.88740 1.96018 1.95981 1.91367 1.91129 1.93513 1.93540 1.89278 1.89260 1.89561 2.18506 1.98455 2.11358 1.90576 1.87992 1.88172 1.95160 1.95047 1.89177 3.16085 3.14201 0.00364 -3.13802 -3.11520 -0.99253 1.04559 3.13645 -1.04042 1.03032 -0.00045 3.14108 3.14081 -1.05441 1.05289 1.08257 -3.11265 -1.00534 -1.08374 1.00422 3.11153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000395 0.000064 0.007196 0.001760 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.179038e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 3 4 5 5 5 6 6 6 8 8 8 7 8 7 5 7 9 6 10 11 12 13 14 9 15 16 1.8639 1.8999 1.6799 1.5075 1.3693 1.193 1.523 1.1063 1.1064 1.105 1.1025 1.1025 1.4622 1.1025 1.1024 -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 = 0.0|-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 7 5 3 3 3 6 6 10 5 5 5 12 12 13 1 1 2 1 1 1 9 9 15 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 8 7 6 10 11 10 11 11 12 13 14 13 14 14 2 3 3 9 15 16 15 16 16 98.3837 122.007 106.1219 108.1056 108.1367 112.3161 112.2921 109.6425 109.5036 110.8754 110.8915 108.4481 108.4386 108.614 125.1869 113.6935 121.1196 109.1942 107.7293 107.818 111.8124 111.7449 108.3836 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0 A24 4 9 8 12 -1 181.0731 -DE/DX|=|0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 8 8 7 7 7 7 7 7 5 5 3 3 3 10 10 10 11 11 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 7 7 8 8 8 5 5 5 7 7 6 6 6 6 6 6 6 6 2 3 9 15 16 6 10 11 1 2 12 13 14 12 13 14 12 13 0.2499 -179.7274 -178.691 -57.0662 59.7123 179.6789 -59.6333 59.0031 -0.0177 180.004 179.9525 -60.4193 60.3259 62.0269 -178.3448 -57.5996 -62.0975 57.5308 -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 0 154.18959999999998 AuxInfo=1/0/N:6,5,9,8,7,4,3,2,1/CRV:3.2,5.3,6.1,8.1/rA:16SS1ON1CCC3CC2HHHHHHH/rB:;;;s3;s5;s1s2s3;s1;s4s8;s5;s5;s6;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 3.008163 0.000000 2.752928 2.561100 0.000000 3.705016 6.165018 5.964291 0.000000 3.076111 3.928135 1.437620 5.813565 0.000000 4.581132 4.927229 2.403484 7.178442 1.513908 0.000000 1.758533 1.675108 1.363904 5.180144 2.438441 3.700754 0.000000 1.807687 3.733476 3.506270 2.624678 3.707340 5.095156 2.715965 0.000000 2.718948 5.065576 4.855251 1.160478 4.819037 6.206258 4.064920 1.464208 0.000000 2.996665 4.296981 2.079959 5.059638 1.094130 2.139068 2.749750 3.109055 4.105083 0.000000 2.960756 4.289463 2.078278 5.800215 1.095023 2.142424 2.738259 3.978235 4.904147 1.793471 0.000000 5.155330 5.920109 3.361624 7.384967 2.161749 1.093610 4.565288 5.589867 6.521634 2.487685 2.491403 0.000000 5.018201 4.983561 2.658769 7.969954 2.157941 1.094973 3.961730 5.805863 6.973323 3.055378 2.489518 1.780105 0.000000 5.036769 4.987928 2.659369 7.456286 2.157928 1.094930 3.967673 5.257600 6.444842 2.486086 3.058054 1.780192 1.758802 0.000000 2.403196 4.051961 3.225327 3.163947 3.187533 4.415157 2.864232 1.094231 2.101867 2.377571 3.666279 4.840781 5.254748 4.467388 0.000000 2.399537 3.382477 3.800753 3.159827 4.331470 5.645865 2.865184 1.094983 2.098740 3.826032 4.734581 6.272066 6.296325 5.655799 1.764428 0.000000 1.4303918 0.7058054 0.5113888 -9.99448 -9.98111 -9.97310 -9.90998 -7.73310 -7.67604 -5.75688 -5.75133 -5.74035 -5.69850 -5.69541 -5.68498 -1.03768 -0.87698 -0.81138 -0.75966 -0.70842 -0.66844 -0.60277 -0.54259 -0.50391 -0.48979 -0.46980 -0.45951 -0.41463 -0.39394 -0.37465 -0.36709 -0.35182 -0.33443 -0.32499 -0.32310 -0.31950 -0.30645 -0.25019 -0.24595 -0.19740 -0.12602 -0.04886 -0.02489 -0.00965 0.03742 0.04317 0.06271 0.08641 0.10136 0.10788 0.12266 0.14311 0.14485 0.15069 0.16131 0.16743 0.17998 0.20142 0.22687 0.24390 0.25165 0.25767 0.26985 0.28383 0.30441 0.31566 0.32525 0.33553 0.35091 0.38171 0.39554 0.43491 0.45587 0.49730 0.52945 0.54504 0.55839 0.55953 0.58757 0.60362 0.61968 0.65995 0.68021 0.75463 0.78270 0.83097 0.84538 0.85878 0.89953 0.91864 0.95866 0.99242 1.05291 1.05539 1.07049 1.09310 1.15823 1.22187 1.23499 1.28940 1.64725 5.09682 5.09751 5.11675 5.12613 5.16655 5.19332 7.30705 7.45280 22.35285 22.44403 22.47748 22.59766 22.60789 31.46520 41.45837 191.53322 191.71349 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 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 -88.12849 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0.03741 -0.00861 0.05010 -0.08921 -0.00632 -0.03453 -0.00018 -0.10396 -0.06178 -0.00104 -0.07216 -0.02264 -0.02583 -0.03667 0.00227 -0.01764 0.04884 0.08059 -0.04908 0.03939 -0.07184 0.06040 -0.09696 0.02784 -0.04577 0.03159 0.12062 0.00654 -0.01522 0.03035 -0.07344 0.08079 -0.25661 0.31435 -0.28140 0.19030 0.24838 -0.06977 -0.22103 0.70753 0.64830 -0.01009 0.19831 -0.28246 -0.88329 0.07694 -0.31648 -0.06635 0.00664 -0.01017 -0.01902 -0.02013 0.00034 -0.00486 0.02073 0.02859 0.01950 -0.02184 -0.00247 -0.00008 0.00498 -0.00149 -0.00318 0.00395 0.00545 0.00004 0.00006 -0.00011 0.00059 -0.00099 0.00431 -0.00076 0.00181 0.00030 0.00060 0.00089 0.00138 0.00069 -0.00216 -0.00028 0.00026 0.00025 0.00531 -0.02850 -0.01028 -0.00939 0.00389 -0.01303 -0.00910 0.03399 -0.06545 0.03877 0.01793 0.09717 -0.02789 0.05392 0.00984 -0.01356 -0.04774 -0.04180 -0.03616 0.01131 -0.06018 0.04513 -0.15247 -0.06030 -0.05439 0.00782 -0.21205 -0.51777 0.27370 -0.69237 -0.56557 -0.39897 0.40352 -0.13884 -0.47673 0.78126 -0.26653 -0.48838 0.81231 -0.03922 0.69225 -1.24459 -0.09176 -0.26026 0.23252 -1.09795 -0.71322 -0.12180 -0.89531 -0.02915 -0.17034 -0.54111 0.39268 -0.04559 -0.38903 0.27966 -0.08351 0.14897 -0.33659 0.16938 -0.43171 -0.01288 -0.10267 0.61989 -0.03457 -0.16478 0.11718 0.23521 -0.03451 0.56588 0.30338 -0.66985 0.36025 -1.38207 -0.16113 0.30577 0.92676 -1.44371 -1.47258 0.12523 -0.97298 0.89853 0.98861 -0.14489 0.00715 0.10504 -0.08030 -0.01485 0.19267 0.00274 0.05409 -0.14575 -0.07312 0.00118 -0.08164 0.16904 -0.04151 -0.09572 -0.01370 -0.03611 0.00556 -0.01532 0.00044 -0.00003 0.00001 -0.00004 0.00005 -0.00009 -0.00027 0.00000 -0.00050 -0.00001 -0.00038 0.00008 0.00004 0.00002 -0.00022 -0.00003 -0.00011 -0.00005 0.00247 0.01552 0.05562 0.05027 -0.04874 -0.06385 -0.00262 0.01307 -0.12988 0.06080 -0.08396 -0.18517 0.02375 0.05776 -0.00963 -0.02107 -0.01159 -0.02016 0.08428 -0.05978 -0.03682 0.03206 0.08488 0.00980 0.03882 -0.00051 -0.03600 0.11665 0.04415 -0.05209 -0.00711 0.00159 0.01317 -0.03279 -0.06839 0.03289 0.03223 0.05669 -0.00873 0.02510 -0.00150 0.03882 -0.01183 -0.02550 0.02302 0.05801 0.00627 -0.00059 -0.02314 -0.03933 0.03788 0.10629 -0.03108 -0.03835 0.09385 0.10615 -0.02165 0.03605 -0.04024 0.06909 0.03410 0.03395 -0.08201 0.01170 0.06511 -0.13520 0.03344 -0.05311 0.02812 0.09528 -0.12831 0.11092 -0.25089 0.25142 0.09175 -0.50767 -0.14654 -0.60170 -0.68453 0.27430 -0.57094 -0.03299 -0.71972 0.04853 -0.29205 0.04846 -0.01812 0.00797 0.01593 0.01317 0.00351 -0.01421 0.01217 0.03420 0.02175 -0.01639 0.00645 -0.00193 0.00038 -0.00198 0.00365 0.00196 0.00667 0.00004 -0.00006 0.00044 0.00056 -0.00074 0.00451 0.00025 0.00191 0.00041 0.00062 -0.00078 0.00118 0.00065 0.00150 0.00013 0.00027 0.00027 -0.00275 -0.02913 -0.00979 -0.01117 0.00198 -0.01227 -0.00632 0.02161 -0.05197 0.04239 -0.01613 -0.07441 0.02023 0.05412 -0.00159 -0.03262 -0.03257 -0.03159 0.05199 -0.01743 -0.04907 0.01774 0.13875 -0.01453 0.12072 0.00232 -0.09622 0.43382 0.31615 -0.68911 -0.23873 -0.17605 0.37675 0.26851 -0.98584 0.79913 0.97979 1.00118 -0.08616 0.38867 0.05178 0.61573 -0.45715 -0.35862 0.33389 0.77175 0.15103 0.12179 -0.06170 -0.11984 0.41022 0.86950 -0.24598 -0.48064 1.11193 0.29749 -0.14974 0.36528 0.17170 -0.01470 0.50465 0.22190 -0.08491 -0.40966 0.36967 -0.17624 0.36532 0.49338 0.05417 0.38016 -0.04365 -0.42274 0.11946 -1.42128 -0.01932 1.20819 0.81047 1.70960 1.56397 -0.43692 0.30391 0.64480 0.79469 -0.03711 0.01537 -0.35297 -0.01312 -0.05861 -0.04752 -0.14638 0.05203 -0.08950 0.02606 -0.06976 -0.10302 0.14842 -0.07903 -0.10051 0.00555 -0.03395 -0.03523 0.00680 -0.01394 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 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 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 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 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 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 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 0.74105 1.22734 0.97767 1.00737 1.09089 0.81628 1.79099 1.81149 1.79465 0.21168 0.20799 0.21153 0.61015 0.87901 0.65282 0.31664 0.79963 0.47336 0.74107 1.22732 0.97791 1.00904 1.07618 0.89041 1.80835 1.79224 1.79492 0.20980 0.21248 0.21259 0.82106 0.61248 0.63624 0.86948 0.32437 0.64369 1.13237 0.85928 0.95695 0.85311 1.16703 1.02921 1.23963 0.30680 0.12508 0.41254 1.16041 0.82960 0.95415 0.73598 1.04787 0.85834 0.82163 0.15519 0.20127 0.19999 1.17434 0.81422 0.75189 0.57909 0.95243 0.69577 0.97048 0.10948 0.00407 0.18413 1.17418 0.81434 0.72689 0.67803 0.88040 0.92200 0.93836 0.13476 0.18717 0.21793 1.17457 0.81394 0.78488 0.61870 0.82799 0.90806 0.78584 0.21966 0.15934 0.26023 1.17416 0.81424 0.71793 0.79613 0.85603 0.98025 0.89147 0.10604 0.25796 0.11942 1.17457 0.81388 0.78211 0.27132 0.92167 0.81297 0.81291 0.10484 0.17741 0.20190 0.52135 0.26474 0.51644 0.24112 0.51028 0.26933 0.51099 0.24840 0.51152 0.25335 0.50590 0.19848 0.50132 0.16980 -2.7165 3.1814 1.0994 4.3255 -83.7812 -71.5149 -66.4373 -11.3828 5.3428 0.3701 -9.8700 2.3962 7.4738 -11.3828 5.3428 0.3701 -55.7031 74.6423 11.7447 3.7376 13.9002 4.8284 9.5302 18.8998 4.5455 -2.4370 -2177.8504 -936.2618 -179.5840 -152.6261 45.9437 -44.4809 0.6746 20.4498 5.4834 -468.7919 -325.6132 -183.3082 7.0016 14.1847 -9.0708 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.18959999999998 AuxInfo=1/0/N:6,5,9,8,7,4,3,2,1/CRV:3.2,5.3,6.1,8.1/rA:16SS1ON1CCC3CC2HHHHHHH/rB:;;;s3;s5;s1s2s3;s1;s4s8;s5;s5;s6;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 3.147206 0.000000 2.720378 2.659887 0.000000 3.749163 5.803629 6.432743 0.000000 2.948640 4.074334 1.507509 6.615052 0.000000 4.462971 5.054820 2.422241 8.136755 1.523016 0.000000 1.863897 1.679917 1.369339 5.316557 2.517124 3.733939 0.000000 1.899948 3.149985 4.130564 2.655059 4.750425 6.224182 2.848961 0.000000 2.752164 4.611506 5.352308 1.193024 5.691763 7.211203 4.175377 1.462165 0.000000 2.803785 4.394093 2.129101 6.253776 1.106304 2.196149 2.803736 4.619542 5.411988 0.000000 2.794182 4.392035 2.129543 6.258940 1.106356 2.195891 2.800131 4.607691 5.409355 1.808537 0.000000 5.022443 6.056151 3.396763 8.531927 2.159732 1.105029 4.622300 6.877247 7.710212 2.545158 2.545288 0.000000 4.919970 5.114664 2.671231 8.611038 2.175275 1.102521 3.981519 6.578435 7.642630 3.110162 2.536077 1.791006 0.000000 4.925830 5.116194 2.670690 8.607958 2.175494 1.102542 3.984048 6.587035 7.645015 2.537092 3.110154 1.790916 1.790853 0.000000 2.470056 2.888014 4.256091 3.225516 5.053729 6.458531 2.947000 1.102533 2.133426 4.832946 5.141411 7.186703 6.866652 6.641383 0.000000 2.471197 2.935078 4.276366 3.228743 5.060809 6.465624 2.974032 1.102374 2.132477 5.159581 4.819915 7.188284 6.639434 6.887845 1.788137 0.000000 1.8286043 0.5980285 0.4546176 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= 116 116 116 116 116 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2926 NPrTT= 14069 LenC2= 2653 LenP2D= 8614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 5.36D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 115 115 115 115 115 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1120.02879892271 -1120.07496905733 -0.046170134618 -1120.11157591183 -0.036606854504 -1119.82686417955 0.284711732279 -1120.14909844137 -0.322234261822 -1120.17538091435 -0.026282472982 -1120.17557869547 -0.000197781118 -1120.17584226806 -0.000263572586 -1120.17584688277 -0.000004614708 -1120.17584852262 -0.000001639856 -1120.17596221698 -0.000113694362 -1120.17596232804 -0.000000111058 -1120.17596219197 0.000000136076 -1120.17596233974 -0.000000147775 -1120.17596234119 -0.000000001452 -1120.17596234133 -0.000000000132 -1120.17596234138 -0.000000000055 -1120.17596234139 -0.000000000006 -1120.17596234 18 1.117190664547e+03 -3.786823302551e+03 9.799227902118e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27368743. IVT= 63462 IEndB= 63462 NGot= 2818572288 MDV= 2792151397 LenX= 2792151397 LenY= 2792136556 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06876436e+00 1.25165967e+00 4.32550115e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 8 7 6 6 6 6 6 1 1 1 1 1 1 1 0.013153678 0.009474985 -0.054630139 0.003683954 -0.012819573 0.000724433 -0.005684649 -0.004533283 0.003078097 0.065783287 0.023713692 -0.015896586 -0.002179187 0.028803427 -0.008244002 -0.006632091 -0.007307924 0.004860675 -0.030920070 -0.032402009 0.023996980 0.018080965 0.008286967 0.027637296 -0.066776757 -0.023293741 0.014693928 0.008939405 0.003298976 0.001225389 0.005375278 0.000742683 -0.006151287 0.001425809 0.005806412 -0.001874175 -0.004539225 -0.000990439 -0.003985560 -0.000779213 0.001158211 0.006247569 -0.000150174 0.005941521 0.004770239 0.001218989 -0.005879905 0.003547145 0.066776757 0.019893855 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1120.20905934198 -1120.20915658552 -0.000097243540 -1120.20915664858 -0.000000063061 -1120.20915716144 -0.000000512863 -1120.20915811293 -0.000000951487 -1120.20919914139 -0.000041028468 -1120.20919921762 -0.000000076230 -1120.20919910210 0.000000115522 -1120.20919923386 -0.000000131758 -1120.20919923748 -0.000000003623 -1120.20919923784 -0.000000000358 -1120.20919923786 -0.000000000020 -1120.20919923786 -0.000000000001 -1120.20919923788 -0.000000000013 -1120.20919924 14 1.116511579109e+03 -3.761887339721e+03 9.679613137072e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27365518. IVT= 63462 IEndB= 63462 NGot= 2818572288 MDV= 2792151397 LenX= 2792151397 LenY= 2792136556 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= 7260 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 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 -88.140193 -88.073336 -18.842816 -14.037309 -10.044178 -9.991228 -9.988490 -9.972857 -9.915808 -7.740831 -7.675434 -5.764051 -5.758912 -5.750559 -5.698663 -5.692295 -5.686092 -1.018310 -0.858899 -0.785247 -0.746281 -0.702060 -0.664013 -0.601150 -0.536493 -0.492524 -0.465143 -0.462808 -0.446700 -0.411770 -0.379736 -0.376394 -0.370821 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1.899118 1.694458 1.884212 2.157743 1.703332 1.827415 1.416113 1.754160 1.102025 1.002094 1.833981 1.410300 1.776215 1.139565 1.843339 1.167094 1.996026 1.479047 1.649698 2.187175 2.008447 1.933955 1.922207 2.097393 2.117779 2.248916 1.743745 2.494003 2.183893 1.086662 1.477816 1.485453 2.010877 1.823226 1.236052 1.027039 1.327065 1.341021 1.255216 1.582148 1.477682 1.030805 1.407395 1.384192 1.450282 1.331496 1.797118 1.625126 1.276255 1.870737 1.725872 2.006518 1.322951 2.054046 2.481245 1.637932 2.641028 2.714282 2.555084 2.702742 2.587187 2.122622 2.486948 2.452578 2.535120 2.565105 2.761574 2.874578 2.952620 3.474670 3.431607 3.215044 3.132546 3.100887 2.920831 2.511383 2.577963 2.602674 2.596553 3.055084 2.715114 2.712550 3.911661 5.200385 13.835613 13.881551 13.854038 13.867869 13.920646 13.869911 29.694943 29.729382 57.392695 57.411755 57.404492 57.387078 57.385045 80.061339 105.846639 495.080755 495.195581 1.116511579109D+03 PT706S Tue Sep 5 03:44:17 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S S O N C C C C C H H H H H H H 0.379481 0.140371 -0.081998 0.035573 -0.235902 -0.674060 -0.553210 -0.713644 -0.073597 0.213910 0.242441 0.220387 0.240610 0.235131 0.295623 0.328884 0.00000 -9.99123 -9.98849 -9.97286 -9.91581 -7.74083 -7.67543 -5.76405 -5.75891 -5.75056 -5.69866 -5.69230 -5.68609 -1.01831 -0.85890 -0.78525 -0.74628 -0.70206 -0.66401 -0.60115 -0.53649 -0.49252 -0.46514 -0.46281 -0.44670 -0.41177 -0.37974 -0.37639 -0.37082 -0.35445 -0.33572 -0.32207 -0.31264 -0.31008 -0.30416 -0.26494 -0.23255 -0.21374 -0.09517 -0.07537 -0.04308 -0.02885 0.01230 0.02655 0.07320 0.08654 0.10503 0.11431 0.12270 0.13945 0.14010 0.16336 0.16371 0.16582 0.17342 0.18889 0.23587 0.24955 0.25013 0.25956 0.26540 0.27449 0.30653 0.30711 0.31099 0.33013 0.35674 0.37538 0.40453 0.43120 0.46024 0.50046 0.52399 0.55201 0.55498 0.57686 0.58425 0.60289 0.61949 0.68592 0.73988 0.76196 0.76880 0.77629 0.83199 0.85256 0.87920 0.91881 0.94362 1.01273 1.02758 1.05612 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1.11126 1.06980 1.22584 0.27997 0.22213 0.40503 1.16048 0.82958 0.95868 0.75482 1.01030 0.84963 0.83575 0.16539 0.20761 0.21756 1.17446 0.81420 0.75247 0.62534 0.94234 0.69784 0.92940 0.08819 0.06400 0.16644 1.17420 0.81435 0.72604 0.69138 0.85086 0.93106 0.94305 0.10668 0.20266 0.22694 1.17473 0.81403 0.79509 0.58662 0.78560 0.89450 0.77719 0.16390 0.10554 0.25364 1.17429 0.81421 0.72270 0.79256 0.79815 0.89259 0.98335 0.07719 0.15452 0.25625 1.17462 0.81386 0.78383 0.31081 0.90693 0.81657 0.79143 0.09998 0.19264 0.19177 0.51167 0.24715 0.51164 0.24746 0.50568 0.27716 0.50739 0.25208 0.50737 0.25195 0.49482 0.17704 0.49552 0.17712 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S S O N C C C C C H H H H H H H 0.227551 0.091007 -0.143736 0.010200 -0.254672 -0.667230 -0.350830 -0.665805 -0.082442 0.241184 0.240901 0.217160 0.240531 0.240675 0.328139 0.327367 0.00000 -1.27307107e+00 7.68763895e-01 -2.70287984e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2358 1.9540 -0.6870 3.8420 -81.8427 -66.7787 -68.4497 -14.4400 5.9001 1.6118 -9.4857 5.5783 3.9073 -14.4400 5.9001 1.6118 -118.5219 3.2349 -65.8567 -8.4587 -5.8721 -17.8335 2.2914 -0.6571 -26.4648 -1.2259 -2703.4492 -684.8385 -242.7716 -14.6891 75.7951 99.0457 118.6343 27.1569 119.5977 -469.5431 -405.1929 -158.4886 44.5438 12.3326 36.2059 0 -1120.2091992 3.759E-9 9.426E-5 -7.0523562,4.1473533,2.9050029,-10.7357506,4.386584,1.1983142 C01 [X(C5H7N1O1S2)] -1.2730711 0.7687639 -0.270288 @ -0.000132361 -0.000056504 0.000020709 0.000014123 0.000003533 0.000027234 -0.000010069 -0.000047500 0.000033428 0.000017351 -0.000125571 -0.000207824 0.000044237 0.000031461 -0.000017134 0.000011347 0.000014828 -0.000002538 0.000122625 0.000116078 -0.000101791 0.000063375 -0.000189747 -0.000175997 -0.000034886 0.000248308 0.000400760 -0.000021010 -0.000002637 -0.000005967 -0.000023614 -0.000001380 0.000015634 -0.000002046 0.000014964 -0.000008600 -0.000012887 -0.000005013 0.000007526 -0.000002489 -0.000000831 0.000001717 0.000014351 0.000010245 -0.000000159 -0.000048047 -0.000010232 0.000013003 154.18959999999998 AuxInfo=1/0/N:6,5,9,8,7,4,3,2,1/CRV:3.2,5.3,6.1,8.1/rA:16SS1ON1CCC3CC2HHHHHHH/rB:;;;s3;s5;s1s2s3;s1;s4s8;s5;s5;s6;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000162885 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H7NOS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.18959999999998 0 1 AuxInfo=1/0/N:6,5,9,8,7,4,3,2,1/CRV:3.2,5.3,6.1,8.1/rA:16SS1ON1CCC3CC2HHHHHHH/rB:;;;s3;s5;s1s2s3;s1;s4s8;s5;s5;s6;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11717.inp" -scrdir="/scratch/" chk=000162885-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 000162885 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 32 16 14 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 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 (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| 0.000402 0.000103 0.049287 0.015861 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.377717e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 557.2052100636 120 268 120 42 42 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.18959999999998 AuxInfo=1/0/N:6,5,9,8,7,4,3,2,1/CRV:3.2,5.3,6.1,8.1/rA:16SS1ON1CCC3CC2HHHHHHH/rB:;;;s3;s5;s1s2s3;s1;s4s8;s5;s5;s6;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 3.147207 0.000000 2.720378 2.659887 0.000000 3.749163 5.803629 6.432743 0.000000 2.948640 4.074335 1.507510 6.615053 0.000000 4.462971 5.054820 2.422242 8.136755 1.523016 0.000000 1.863898 1.679917 1.369339 5.316557 2.517125 3.733939 0.000000 1.899949 3.149985 4.130564 2.655059 4.750425 6.224182 2.848960 0.000000 2.752165 4.611506 5.352309 1.193024 5.691764 7.211204 4.175377 1.462165 0.000000 2.803785 4.394093 2.129101 6.253777 1.106304 2.196149 2.803737 4.619543 5.411989 0.000000 2.794181 4.392035 2.129544 6.258940 1.106357 2.195891 2.800131 4.607691 5.409355 1.808538 0.000000 5.022444 6.056152 3.396764 8.531927 2.159732 1.105029 4.622300 6.877247 7.710213 2.545158 2.545289 0.000000 4.919970 5.114664 2.671231 8.611038 2.175275 1.102521 3.981520 6.578435 7.642631 3.110162 2.536077 1.791007 0.000000 4.925830 5.116194 2.670689 8.607957 2.175493 1.102542 3.984048 6.587035 7.645015 2.537091 3.110154 1.790917 1.790853 0.000000 2.470057 2.888014 4.256091 3.225516 5.053730 6.458531 2.947001 1.102533 2.133426 4.832947 5.141410 7.186704 6.866652 6.641383 0.000000 2.471197 2.935077 4.276366 3.228743 5.060809 6.465623 2.974032 1.102374 2.132477 5.159581 4.819915 7.188285 6.639434 6.887844 1.788136 0.000000 C5H7NOS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.18959999999998 AuxInfo=1/0/N:6,5,9,8,7,4,3,2,1/CRV:3.2,5.3,6.1,8.1/rA:16SS1ON1CCC3CC2HHHHHHH/rB:;;;s3;s5;s1s2s3;s1;s4s8;s5;s5;s6;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;; 1.8286041 0.5980285 0.4546176 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= 2926 NPrTT= 14069 LenC2= 2653 LenP2D= 8614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 5.36D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 114 114 114 114 114 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1120.05541882811 -1119.98327407898 0.072144749131 -1120.15384447695 -0.170570397979 -1120.15551476933 -0.001670292379 -1120.20209237007 -0.046577600740 -1120.20882549808 -0.006733128005 -1120.20901868837 -0.000193190296 -1120.20905494674 -0.000036258367 -1120.20906480477 -0.000009858026 -1120.20906561462 -0.000000809854 -1120.20918295874 -0.000117344122 -1120.20918304712 -0.000000088379 -1120.20918288083 0.000000166296 -1120.20918308327 -0.000000202442 -1120.20918309525 -0.000000011978 -1120.20918309562 -0.000000000372 -1120.20918309568 -0.000000000063 -1120.20918309568 -0.000000000004 -1120.20918309570 -0.000000000020 -1120.20918310 19 1.116511546169e+03 -3.761887169560e+03 9.679612302315e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27365474. IVT= 63418 IEndB= 63418 NGot= 939524096 MDV= 913103249 LenX= 913103249 LenY= 913088408 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= 7260 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27347595. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 6.42D-15 1.96D-09 XBig12= 3.21D+02 1.35D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.42D-15 1.96D-09 XBig12= 1.53D+02 4.02D+00. 48 vectors produced by pass 2 Test12= 6.42D-15 1.96D-09 XBig12= 1.63D+00 1.74D-01. 48 vectors produced by pass 3 Test12= 6.42D-15 1.96D-09 XBig12= 2.10D-03 8.11D-03. 35 vectors produced by pass 4 Test12= 6.42D-15 1.96D-09 XBig12= 4.14D-07 9.88D-05. 8 vectors produced by pass 5 Test12= 6.42D-15 1.96D-09 XBig12= 3.78D-11 9.39D-07. 2 vectors produced by pass 6 Test12= 6.42D-15 1.96D-09 XBig12= 8.08D-15 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 237 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.508 -3.794 113.816 -0.058 0.062 50.470 223.630 -12.999 277.731 -0.421 0.156 76.868 (Enter /mnt/data/applications/G09/g09/l716.exe) PT317.900S Tue Sep 5 03:46:33 2017 -88.14020 -88.07334 -18.84282 -14.03731 -10.04418 -9.99123 -9.98849 -9.97285 -9.91581 -7.74083 -7.67544 -5.76406 -5.75891 -5.75056 -5.69866 -5.69230 -5.68609 -1.01831 -0.85890 -0.78525 -0.74628 -0.70206 -0.66401 -0.60115 -0.53650 -0.49252 -0.46514 -0.46281 -0.44670 -0.41177 -0.37974 -0.37639 -0.37082 -0.35445 -0.33572 -0.32207 -0.31263 -0.31008 -0.30416 -0.26494 -0.23255 -0.21374 -0.09518 -0.07537 -0.04309 -0.02884 0.01230 0.02654 0.07320 0.08654 0.10503 0.11431 0.12271 0.13945 0.14010 0.16336 0.16371 0.16581 0.17342 0.18889 0.23587 0.24954 0.25012 0.25955 0.26541 0.27449 0.30654 0.30711 0.31097 0.33014 0.35674 0.37537 0.40453 0.43119 0.46024 0.50044 0.52396 0.55200 0.55497 0.57683 0.58425 0.60293 0.61958 0.68589 0.73986 0.76196 0.76879 0.77629 0.83198 0.85255 0.87919 0.91881 0.94360 1.01272 1.02758 1.05612 1.06374 1.07622 1.15432 1.19511 1.23613 1.28498 1.64792 5.08389 5.10272 5.10623 5.15880 5.16656 5.24864 7.28794 7.39980 22.34869 22.40831 22.46421 22.59735 22.59831 31.45749 41.46384 191.51905 191.64168 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S S O N C C C C C H H H H H H H 0.227542 0.091003 -0.143708 0.010187 -0.254748 -0.667205 -0.350814 -0.665803 -0.082424 0.241204 0.240916 0.217152 0.240525 0.240668 0.328138 0.327367 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S S O N C C C C C 0.227542 0.091003 -0.143708 0.010187 0.227372 0.031139 -0.350814 -0.010298 -0.082424 0.00000 -1.39197875e+00 -5.88451948e-01 3.02944460e-02 1.35508233e+02 -3.79426537e+00 1.13815533e+02 -5.75890466e-02 6.15949840e-02 5.04702626e+01 -7.7171 -6.2498 0.0004 0.0012 0.0030 6.1008 28.0550 59.6345 85.5870 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 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 27.8634 59.6171 85.5796 87.5568 121.1882 163.5658 206.4501 236.5657 275.8853 355.4252 365.9137 430.4845 457.8498 503.3596 537.0557 703.2549 802.6264 816.1602 880.9684 947.3186 959.4603 1004.1073 1117.7285 1117.9070 1149.6624 1188.1447 1248.2188 1255.9640 1358.1487 1402.7757 1408.5732 1460.1754 1466.4116 1483.0473 2204.4158 2992.2729 3003.0868 3035.6572 3060.5603 3099.7855 3106.3999 3117.0510 6.5984 2.7120 5.5961 2.3837 4.0835 5.5003 9.8758 1.2067 4.6159 7.6764 3.5241 9.0129 10.1536 12.3876 7.8197 7.9869 4.4451 1.0929 1.5447 5.1290 8.8491 2.1103 1.9115 1.6419 1.0783 6.3305 1.2473 1.1590 1.3644 1.2413 1.0843 1.0386 1.0787 1.0566 12.4108 1.0547 1.0374 1.0565 1.1086 1.0985 1.1064 1.1024 0.0030 0.0057 0.0241 0.0108 0.0353 0.0867 0.2480 0.0398 0.2070 0.5713 0.2780 0.9841 1.2540 1.8492 1.3289 2.3273 1.6872 0.4289 0.7063 2.7119 4.7996 1.2536 1.4070 1.2090 0.8397 5.2654 1.1450 1.0772 1.4828 1.4391 1.2675 1.3046 1.3667 1.3692 35.5333 5.5640 5.5123 5.7362 6.1184 6.2192 6.2903 6.3107 5.5259 6.6132 5.5487 7.8994 0.3143 2.3063 0.8360 0.7845 0.5254 3.6213 0.7425 19.5807 0.3261 0.0133 27.1082 6.7286 25.1966 5.5876 1.6245 27.7100 240.0141 48.7368 24.5838 16.8697 0.3465 465.5740 5.9700 0.0989 3.9268 17.3544 20.5944 13.6021 12.7456 12.4951 3.9280 16.7054 14.7931 3.8789 10.9032 18.0815 0.1585 26.9130 16 16 8 7 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.27 0.00 0.00 -0.09 0.00 0.00 -0.04 -0.01 0.01 -0.38 0.00 0.00 0.01 0.00 0.00 -0.20 0.00 0.00 0.03 0.00 0.00 0.24 0.00 0.00 -0.09 0.13 -0.07 0.11 -0.13 0.07 0.11 0.00 0.00 -0.16 -0.13 0.08 -0.30 0.13 -0.08 -0.30 -0.13 0.15 0.36 0.14 -0.17 0.35 0.00 0.00 0.06 0.00 0.00 0.02 0.00 0.00 0.12 0.00 -0.01 0.07 0.00 0.00 0.10 0.00 -0.01 -0.20 0.00 0.00 0.07 0.00 0.01 -0.24 0.00 0.00 -0.07 0.18 -0.04 0.21 -0.17 0.04 0.21 0.01 -0.01 -0.20 -0.18 0.05 -0.32 0.18 -0.07 -0.32 -0.03 -0.20 -0.39 0.03 0.22 -0.38 -0.02 -0.13 -0.06 0.07 -0.10 0.00 -0.01 -0.01 0.01 0.23 0.32 0.00 -0.15 0.03 0.12 -0.16 0.21 -0.04 0.01 -0.09 -0.01 -0.06 -0.06 0.04 0.06 0.10 0.02 -0.11 -0.11 0.21 -0.29 0.09 0.21 -0.29 0.26 0.08 -0.19 0.40 -0.16 0.00 0.14 -0.15 -0.09 0.01 0.09 -0.14 -0.11 0.08 0.00 -0.03 0.12 0.02 -0.02 -0.01 0.00 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