Gaussian 09 GINC-KIMIK2028 CBGUSER 000018635 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 96.1072 0 1 AuxInfo=1/0/N:6,4,5,3,2,1/CRV:3.3,5.1/rA:14SO1CCC3CHHHHHHHH/rB:;s1;s3;s2s4;s1;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24309.inp" -scrdir="/scratch/" chk=000018635.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 000018635 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 16 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 3 3 3 4 4 4 5 6 6 6 3 6 5 4 7 8 5 9 10 11 12 13 14 1.8148 1.8075 1.2263 1.5218 1.0954 1.0955 1.5107 1.0959 1.096 1.1037 1.0932 1.0932 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 7 3 3 3 5 5 9 2 2 4 1 1 1 12 12 13 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 4 7 8 7 8 8 5 9 10 9 10 10 4 11 11 12 13 14 13 14 14 98.3772 110.6405 109.0307 108.9609 110.1561 110.0385 107.9571 112.2009 111.0451 110.8602 107.067 107.0583 108.4084 124.7752 120.3556 114.8677 110.4154 109.2439 110.4241 108.5003 109.7071 108.501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 3 3 3 1 1 1 7 7 7 8 8 8 3 3 9 9 10 10 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 3 3 3 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 4 7 8 12 13 14 5 9 10 5 9 10 5 9 10 2 11 2 11 2 11 -178.2517 60.4542 -57.1489 -60.5512 -179.7965 60.9522 179.5218 59.7417 -60.8365 -59.8519 -179.632 59.7898 59.0596 -60.7206 178.7013 -1.9638 178.4734 120.1105 -59.4523 -123.8022 56.635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 66 100 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 14 14 14 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= 1596 NPrTT= 7652 LenC2= 1534 LenP2D= 5434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 5.88D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00272 0.00476 0.00614 0.03640 0.04699 0.04906 0.05151 0.05453 0.09778 0.09808 0.10234 0.10787 0.13072 0.13305 0.13556 0.15976 0.16000 0.16143 0.20204 0.21977 0.22029 0.23304 0.25209 0.25622 0.30359 0.31522 0.33021 0.33819 0.34086 0.34187 0.34195 0.34409 0.34452 0.34493 0.88450 RFO step: Lambda=-5.66982780D-07. 1 2 3 0.00184004 0.00000240 0.00000000 0.00000217 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3.57428 3.55526 2.37030 2.89726 2.08429 2.08420 2.87061 2.10068 2.09995 2.11916 2.08238 2.08094 2.08240 1.72075 1.89443 1.90206 1.90223 1.93552 1.93493 1.89419 1.98750 1.93767 1.93953 1.87837 1.88045 1.83241 2.17984 2.10691 1.99644 1.92643 1.86142 1.92615 1.91223 1.92433 1.91223 -3.13857 1.03489 -1.02946 -1.06775 3.13952 1.06375 3.13653 1.01329 -1.01927 -1.05771 3.10223 1.06967 1.04774 -1.07550 -3.10806 -0.00734 3.13509 2.14844 -0.99232 -2.16705 0.97538 0.00008 0.00014 -0.00035 0.00003 -0.00006 -0.00004 0.00009 -0.00013 -0.00003 -0.00004 -0.00004 -0.00012 -0.00003 -0.00025 0.00008 -0.00004 -0.00006 -0.00002 0.00002 0.00002 0.00002 -0.00003 -0.00006 0.00002 -0.00001 0.00007 0.00006 -0.00001 -0.00005 -0.00001 0.00004 -0.00001 -0.00003 0.00004 -0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00003 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00007 0.00006 -0.00021 -0.00016 -0.00019 -0.00020 -0.00012 -0.00012 -0.00011 -0.00013 -0.00012 -0.00018 -0.00014 -0.00013 -0.00014 0.00007 0.00014 -0.00011 -0.00009 -0.00003 -0.00003 0.00012 0.00000 -0.00006 -0.00015 0.00000 -0.00002 0.00025 0.00001 -0.00015 0.00014 -0.00011 0.00023 -0.00011 -0.00002 0.00005 -0.00004 0.00020 0.00022 0.00020 0.00011 0.00006 0.00003 0.00010 0.00014 -0.00004 0.00003 0.00007 -0.00011 0.00014 0.00018 -0.00001 0.00038 -0.00027 0.00030 -0.00034 0.00059 -0.00006 0.00062 0.00083 -0.00022 0.00023 -0.00010 -0.00004 0.00032 -0.00029 0.00002 0.00000 -0.00002 -0.00025 0.00000 -0.00111 0.00008 -0.00031 -0.00044 0.00005 0.00035 0.00024 -0.00009 -0.00001 -0.00062 0.00037 -0.00033 0.00077 0.00027 0.00008 -0.00036 -0.00003 -0.00013 -0.00002 -0.00013 0.00046 -0.00017 0.00090 0.00097 0.00111 0.00053 0.00078 0.00107 0.00171 0.00130 0.00074 0.00141 0.00100 0.00044 0.00199 0.00158 0.00101 0.00205 0.00204 0.00225 0.00224 0.00316 0.00315 0.00041 0.00067 -0.00041 0.00003 -0.00022 -0.00016 0.00021 -0.00042 -0.00009 -0.00017 -0.00015 -0.00038 -0.00014 -0.00105 0.00022 -0.00042 -0.00053 0.00002 0.00032 0.00036 -0.00009 -0.00007 -0.00077 0.00038 -0.00036 0.00102 0.00028 -0.00007 -0.00021 -0.00015 0.00010 -0.00012 -0.00015 0.00051 -0.00020 0.00110 0.00120 0.00131 0.00064 0.00085 0.00110 0.00182 0.00144 0.00069 0.00145 0.00107 0.00033 0.00213 0.00175 0.00101 0.00243 0.00177 0.00256 0.00190 0.00375 0.00309 3.57469 3.55593 2.36989 2.89728 2.08406 2.08403 2.87081 2.10026 2.09985 2.11898 2.08223 2.08056 2.08225 1.71970 1.89465 1.90164 1.90170 1.93553 1.93525 1.89455 1.98741 1.93760 1.93876 1.87875 1.88009 1.83343 2.18012 2.10684 1.99622 1.92629 1.86152 1.92603 1.91207 1.92484 1.91203 -3.13747 1.03609 -1.02815 -1.06711 3.14037 1.06485 3.13835 1.01473 -1.01858 -1.05627 3.10330 1.06999 1.04987 -1.07375 -3.10706 -0.00491 3.13687 2.15099 -0.99041 -2.16331 0.97847 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000350 0.000074 0.007813 0.001840 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.576091e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 3 3 3 4 4 4 5 6 6 6 3 6 5 4 7 8 5 9 10 11 12 13 14 1.8914 1.8814 1.2543 1.5332 1.103 1.1029 1.5191 1.1116 1.1112 1.1214 1.1019 1.1012 1.102 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-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 = 0.0|-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 3 1 1 1 4 4 7 3 3 3 5 5 9 2 2 4 1 1 1 12 12 13 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 4 7 8 7 8 8 5 9 10 9 10 10 4 11 11 12 13 14 13 14 14 98.5919 108.5428 108.9802 108.9896 110.8969 110.8632 108.5294 113.8752 111.0202 111.1269 107.6229 107.7418 104.9894 124.8957 120.7169 114.3874 110.3765 106.6517 110.3605 109.5626 110.2558 109.5629 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 6 6 6 3 3 3 1 1 1 7 7 7 8 8 8 3 3 9 9 10 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 4 4 4 3 3 3 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 4 7 8 12 13 14 5 9 10 5 9 10 5 9 10 2 11 2 11 2 -179.8268 59.2949 -58.9839 -61.1774 179.8812 60.9481 179.7099 58.0571 -58.4001 -60.6026 177.7446 61.2874 60.0311 -61.6217 -178.0789 -0.4206 179.6277 123.0963 -56.8555 -124.163 -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 = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.1072 AuxInfo=1/0/N:6,4,5,3,2,1/CRV:3.3,5.1/rA:14SO1CCC3CHHHHHHHH/rB:;s1;s3;s2s4;s1;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 4.612826 0.000000 1.814795 2.814314 0.000000 2.748920 2.428862 1.521835 0.000000 4.130072 1.226281 2.517093 1.510737 0.000000 1.807466 5.353930 2.741567 4.141582 5.253076 0.000000 2.406209 2.784021 1.095410 2.159804 2.769598 2.893859 0.000000 2.405315 2.749751 1.095493 2.158378 2.761639 2.861075 1.771996 0.000000 2.950971 3.095272 2.171331 1.095866 2.110694 4.471343 3.076356 2.514584 0.000000 2.957999 3.113829 2.169100 1.095979 2.110663 4.494927 2.507698 3.073775 1.777821 0.000000 4.961709 2.022357 3.508705 2.214245 1.103711 6.245860 3.791748 3.797627 2.511528 2.493959 0.000000 2.416711 5.265788 2.912502 4.359430 5.307473 1.093192 2.637594 3.143800 4.921964 4.614608 6.334048 0.000000 2.400947 6.419472 3.729684 5.028518 6.244002 1.093211 3.913902 3.888331 5.254573 5.278067 7.194406 1.774432 0.000000 2.416770 5.247638 2.916455 4.344744 5.292835 1.093111 3.194720 2.607675 4.568986 4.929375 6.320770 1.787704 1.774373 0.000000 8.1272311 1.2054579 1.0711025 -9.91141 -7.67459 -5.69802 -5.69281 -5.68280 -0.98397 -0.76007 -0.70569 -0.62476 -0.54831 -0.50915 -0.44319 -0.44132 -0.39585 -0.38734 -0.38634 -0.35679 -0.35019 -0.33056 -0.32452 -0.27411 -0.21453 -0.18481 -0.07648 0.02223 0.04861 0.07899 0.10218 0.12661 0.14377 0.14893 0.15680 0.16181 0.18229 0.20739 0.21500 0.21918 0.25455 0.25645 0.26673 0.27155 0.30513 0.32749 0.34619 0.35913 0.37186 0.41400 0.48892 0.53078 0.53705 0.61022 0.61819 0.64896 0.69927 0.72328 0.76395 0.84511 0.87552 0.91887 0.95666 1.00991 1.01661 1.06428 1.09210 1.11355 1.12226 1.14604 1.31751 1.60766 5.14649 5.15212 5.24501 7.38124 22.40983 22.52797 22.56875 22.64121 41.48612 191.62492 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 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 -88.07111 -18.77563 -9.99558 -9.92205 -9.91966 -9.91141 -7.67459 -5.69802 -5.69281 -5.68280 -0.98397 -0.76007 -0.70569 -0.62476 -0.54831 -0.50915 -0.44319 -0.44132 -0.39585 -0.38734 -0.38634 -0.35679 -0.35019 -0.33056 -0.32452 -0.27411 -0.21453 -0.18481 -0.07648 0.02223 0.04861 0.07899 0.10218 0.12661 0.14377 0.14893 0.15680 0.16181 0.18229 0.20739 0.21500 0.21918 0.25455 0.25645 0.26673 0.27155 0.30513 0.32749 0.34619 0.35913 0.37186 0.41400 0.48892 0.53078 0.53705 0.61022 0.61819 0.64896 0.69927 0.72328 0.76395 0.84511 0.87552 0.91887 0.95666 1.00991 1.01661 1.06428 1.09210 1.11355 1.12226 1.14604 1.31751 1.60766 5.14649 5.15212 5.24501 7.38124 22.40983 22.52797 22.56875 22.64121 41.48612 191.62492 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11460 -0.00008 0.00187 0.00000 0.00011 0.01775 -0.01435 -0.00509 0.02024 -0.00751 -0.00135 -0.00594 -0.00186 -0.00007 -0.00086 0.00006 0.00399 -0.00058 0.00005 0.01139 0.00155 0.00000 0.00002 -0.00265 0.01541 0.00170 0.00346 0.00351 -0.00132 -0.00024 0.00116 -0.00016 -0.00149 0.00208 0.00015 0.00165 0.00263 -0.00078 -0.00387 0.00049 -0.00011 -0.00311 0.00022 -0.00336 -0.00183 -0.00140 0.01091 -0.01239 -0.00201 -0.00016 -0.00837 0.00714 -0.00119 -0.01193 0.01252 0.00130 -0.00547 0.00834 -0.00248 0.00928 -0.00042 -0.00735 0.00058 -0.00009 0.00042 -0.00461 -0.00229 0.00034 0.00014 -0.00368 0.00020 0.10872 -0.00042 -0.00048 -0.00025 0.00016 -0.00002 -1.52052 0.67074 0.00000 0.00001 0.00001 0.00000 0.00001 -0.32337 -0.00022 0.00535 0.00000 0.00032 0.05307 -0.04299 -0.01527 0.06080 -0.02259 -0.00406 -0.01788 -0.00558 -0.00021 -0.00260 0.00017 0.01203 -0.00178 0.00015 0.03452 0.00466 0.00001 0.00007 -0.00807 0.04710 0.00479 0.01031 0.01045 -0.00427 -0.00076 0.00348 -0.00048 -0.00447 0.00618 0.00045 0.00483 0.00768 -0.00229 -0.01149 0.00148 -0.00032 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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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74100 1.22743 0.97657 1.00959 1.06685 0.85214 1.78896 1.79545 1.81312 0.21240 0.21161 0.20902 0.57951 0.66021 0.88334 0.28688 0.50577 0.96468 1.13253 0.85918 0.98006 0.85103 1.35424 1.09793 0.92501 0.43559 0.20140 0.34288 1.17423 0.81427 0.71703 0.76693 0.82519 0.90027 0.96424 0.07834 0.11743 0.32520 1.17422 0.81419 0.73047 0.60826 0.86295 0.91020 0.93381 0.03727 0.14489 0.19086 1.17465 0.81400 0.80203 0.45253 0.96109 0.88323 0.63805 0.13580 0.04701 0.15407 1.17418 0.81438 0.72301 0.80734 0.91607 0.86846 0.95685 0.20736 0.15413 0.25310 0.51238 0.21977 0.51201 0.21988 0.50771 0.24409 0.50816 0.24590 0.51917 0.29742 0.51112 0.22956 0.50879 0.23169 0.51112 0.22931 -0.5534 -0.9349 0.0081 1.0865 -44.8685 -46.3590 -44.0461 -10.8890 0.0401 0.0160 0.2227 -1.2678 1.0451 -10.8890 0.0401 0.0160 32.0236 11.0613 0.0417 17.7013 -2.5460 -0.1441 22.3603 6.5108 -0.0095 -0.0109 -1078.6383 -210.5610 -66.7072 -58.0496 0.7650 -12.8946 -0.2517 -0.3041 0.1269 -241.6228 -206.8247 -42.2631 0.1864 0.0383 -6.6584 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.1072 AuxInfo=1/0/N:6,4,5,3,2,1/CRV:3.3,5.1/rA:14SO1CCC3CHHHHHHHH/rB:;s1;s3;s2s4;s1;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 4.744505 0.000000 1.891430 2.881454 0.000000 2.787918 2.461890 1.533163 0.000000 4.205563 1.254310 2.558009 1.519059 0.000000 1.881361 5.573421 2.860117 4.249389 5.417284 0.000000 2.480128 2.867255 1.102957 2.184818 2.836345 2.995667 0.000000 2.480226 2.854421 1.102909 2.184356 2.831432 2.992777 1.790554 0.000000 2.956617 3.161080 2.192938 1.111632 2.136759 4.566315 3.111642 2.554698 0.000000 2.961316 3.167557 2.193993 1.111243 2.138034 4.571837 2.554477 3.111978 1.763400 0.000000 5.017425 2.065871 3.556139 2.229765 1.121409 6.401883 3.873991 3.873260 2.521597 2.517249 0.000000 2.489479 5.499794 3.031889 4.469033 5.485197 1.101948 2.750893 3.284293 5.020430 4.697098 6.508591 0.000000 2.437098 6.626590 3.834667 5.108201 6.381617 1.101185 4.014990 4.011715 5.309907 5.316789 7.313543 1.799864 0.000000 2.489267 5.489363 3.029421 4.465266 5.478660 1.101956 3.285196 2.745275 4.688706 5.021836 6.503859 1.808149 1.799875 0.000000 7.9990672 1.1370608 1.0148613 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= 84 84 84 84 84 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 1596 NPrTT= 7652 LenC2= 1525 LenP2D= 5365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 6.31D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 84 84 84 84 84 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -629.938443419213 -629.916030761723 0.022412657491 -630.058712206981 -0.142681445258 -630.066842259309 -0.008130052329 -630.097375020945 -0.030532761636 -630.097955116272 -0.000580095327 -630.097984736489 -0.000029620217 -630.097987320041 -0.000002583552 -630.098169988332 -0.000182668292 -630.098169998944 -0.000000010611 -630.098169970382 0.000000028561 -630.098170055502 -0.000000085119 -630.098170065799 -0.000000010298 -630.098170065920 -0.000000000120 -630.098170065920 -0.000000000001 -630.098170065919 0.000000000002 -630.098170066 16 6.283266828023e+02 -2.051868238818e+03 5.114035658543e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7322011. IVT= 40754 IEndB= 40754 NGot= 939524096 MDV= 933109108 LenX= 933109108 LenY= 933101611 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.17717673e-01 -3.67836168e-01 3.20531389e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 8 6 6 6 6 1 1 1 1 1 1 1 1 -0.009568452 -0.037150906 -0.000434648 0.006953243 0.041104665 0.000191337 0.013447499 0.009861783 -0.000242246 0.001685347 0.008182363 0.001469442 -0.006415468 -0.028104768 -0.000758797 -0.010766410 0.015592555 0.000047442 0.002041812 0.004299464 0.004021949 0.001886901 0.004529119 -0.003739072 -0.001555971 -0.008277026 -0.004964830 -0.001399893 -0.008712306 0.004282501 0.007787869 -0.008977651 0.000168367 0.000062979 0.005285213 0.004756040 -0.004417073 -0.002949940 -0.000023116 0.000257618 0.005317434 -0.004774369 0.041104665 0.011223403 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -630.104205262973 -630.104280652358 -0.000075389385 -630.104274178105 0.000006474253 -630.104289937356 -0.000015759251 -630.104292474560 -0.000002537204 -630.104292600035 -0.000000125474 -630.104292605834 -0.000000005799 -630.104292605983 -0.000000000149 -630.104292605995 -0.000000000012 -630.104292606000 -0.000000000004 -630.104292606 10 6.278786599526e+02 -2.038519028489e+03 5.050309959427e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7322011. IVT= 40754 IEndB= 40754 NGot= 939524096 MDV= 933109108 LenX= 933109108 LenY= 933101611 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 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 -88.076101 -18.776851 -9.999965 -9.929992 -9.925731 -9.918781 -7.676859 -5.700474 -5.695777 -5.685259 -0.967910 -0.745359 -0.694844 -0.620501 -0.549259 -0.509529 -0.436619 -0.435003 -0.391384 -0.383895 -0.381618 -0.353118 -0.347416 -0.324763 -0.318838 -0.276153 -0.215268 -0.188004 -0.083296 0.002851 0.022616 0.075892 0.100935 0.117652 0.138216 0.141304 0.153256 0.157982 0.173924 0.200778 0.208433 0.216477 0.250692 0.255930 0.263901 0.270400 0.305693 0.321573 0.349760 0.357061 0.361013 0.401384 0.475313 0.506895 0.528363 0.610017 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1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74104 1.22736 0.97746 1.00922 1.07144 0.86897 1.78802 1.79408 1.81301 0.21282 0.21214 0.20932 0.56270 0.63706 0.87830 0.32786 0.53355 0.98352 1.13258 0.85913 0.98202 0.86428 1.34641 1.08389 0.92373 0.44013 0.21569 0.34937 1.17433 0.81428 0.71746 0.77146 0.79562 0.88588 0.95870 0.09347 0.11904 0.30852 1.17426 0.81421 0.72888 0.62380 0.85741 0.90307 0.92529 0.03448 0.15142 0.19028 1.17471 0.81402 0.80131 0.46787 0.94748 0.87570 0.62880 0.13061 0.04359 0.16282 1.17428 0.81440 0.72261 0.81197 0.89077 0.85119 0.94944 0.20473 0.16590 0.25179 0.50879 0.22681 0.50873 0.22650 0.50143 0.25166 0.50170 0.25146 0.51067 0.31177 0.50749 0.23442 0.50615 0.23954 0.50747 0.23444 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O C C C C H H H H H H H H 0.152109 -0.197226 -0.638770 -0.403108 -0.046905 -0.837073 0.264396 0.264773 0.246907 0.246843 0.177554 0.258097 0.254310 0.258092 0.00000 -3.24273028e-01 -3.90207085e-01 9.61770850e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8242 -0.9918 0.0000 1.2896 -45.4822 -45.7980 -44.3810 -11.2448 -0.1114 -0.0436 -0.2618 -0.5776 0.8394 -11.2448 -0.1114 -0.0436 24.3278 11.1358 0.4775 16.6834 -4.3942 -0.0846 21.4972 6.8784 0.0170 -0.0904 -1147.5346 -212.1791 -67.6035 -61.5722 -1.9671 -11.7214 -1.0513 -2.2991 -0.7030 -250.3305 -217.7175 -42.6570 -0.4193 -0.6159 -6.4483 0 -630.1042926 4.657E-9 1.25E-4 -0.1946166,-0.4294388,0.6240555,-8.3602112,-0.0828176,-0.03244 C01 [X(C4H8O1S1)] -0.324273 -0.3902071 0.0000096 @ -0.000015400 -0.000222654 0.000000234 -0.000044300 -0.000341055 0.000026151 0.000080727 0.000159650 0.000031605 0.000003688 -0.000331665 -0.000168939 0.000148422 0.000428571 0.000018135 -0.000077459 0.000165677 0.000006379 -0.000018398 -0.000052881 -0.000034201 -0.000056303 -0.000043088 0.000012998 0.000002591 0.000137021 0.000066815 -0.000014854 0.000125359 0.000061094 -0.000038151 0.000022505 -0.000016283 -0.000031401 -0.000053739 -0.000007012 0.000098611 0.000060044 0.000001644 -0.000037771 -0.000053746 0.000001380 96.1072 AuxInfo=1/0/N:6,4,5,3,2,1/CRV:3.3,5.1/rA:14SO1CCC3CHHHHHHHH/rB:;s1;s3;s2s4;s1;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000018635 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H8OS)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 96.1072 0 1 AuxInfo=1/0/N:6,4,5,3,2,1/CRV:3.3,5.1/rA:14SO1CCC3CHHHHHHHH/rB:;s1;s3;s2s4;s1;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24685.inp" -scrdir="/scratch/" chk=000018635-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 000018635 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 16 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000428 0.000125 0.021600 0.005305 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.361763e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 275.5050965933 84 188 84 28 28 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.1072 AuxInfo=1/0/N:6,4,5,3,2,1/CRV:3.3,5.1/rA:14SO1CCC3CHHHHHHHH/rB:;s1;s3;s2s4;s1;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 4.744506 0.000000 1.891430 2.881454 0.000000 2.787918 2.461889 1.533163 0.000000 4.205562 1.254311 2.558008 1.519058 0.000000 1.881361 5.573421 2.860117 4.249389 5.417283 0.000000 2.480128 2.867255 1.102957 2.184817 2.836344 2.995667 0.000000 2.480227 2.854421 1.102910 2.184357 2.831432 2.992778 1.790554 0.000000 2.956617 3.161080 2.192938 1.111632 2.136758 4.566315 3.111642 2.554699 0.000000 2.961317 3.167556 2.193993 1.111243 2.138033 4.571838 2.554477 3.111978 1.763400 0.000000 5.017425 2.065870 3.556139 2.229764 1.121409 6.401883 3.873990 3.873260 2.521597 2.517248 0.000000 2.489479 5.499794 3.031889 4.469033 5.485197 1.101947 2.750893 3.284293 5.020429 4.697098 6.508590 0.000000 2.437098 6.626590 3.834667 5.108201 6.381616 1.101185 4.014990 4.011715 5.309907 5.316790 7.313542 1.799864 0.000000 2.489267 5.489363 3.029420 4.465266 5.478659 1.101956 3.285195 2.745274 4.688706 5.021836 6.503858 1.808149 1.799875 0.000000 C4H8OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.1072 AuxInfo=1/0/N:6,4,5,3,2,1/CRV:3.3,5.1/rA:14SO1CCC3CHHHHHHHH/rB:;s1;s3;s2s4;s1;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; 7.9990706 1.1370608 1.0148613 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= 1596 NPrTT= 7652 LenC2= 1525 LenP2D= 5365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 6.31D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 84 84 84 84 84 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -629.945306086258 -629.898079406392 0.047226679866 -630.062324983641 -0.164245577249 -630.078060414915 -0.015735431274 -630.103047758780 -0.024987343865 -630.104107842354 -0.001060083574 -630.104172841959 -0.000064999605 -630.104176308438 -0.000003466479 -630.104290562284 -0.000114253845 -630.104290475248 0.000000087036 -630.104290560342 -0.000000085093 -630.104290651475 -0.000000091134 -630.104290666973 -0.000000015497 -630.104290667281 -0.000000000308 -630.104290667286 -0.000000000005 -630.104290667288 -0.000000000002 -630.104290667 16 6.278786638326e+02 -2.038519062665e+03 5.050310115723e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7322151. IVT= 40894 IEndB= 40894 NGot= 939524096 MDV= 933108968 LenX= 933108968 LenY= 933101471 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= 3570 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7297117. 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 3.48D-15 2.22D-09 XBig12= 9.14D+01 4.55D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 3.48D-15 2.22D-09 XBig12= 2.38D+01 1.36D+00. 42 vectors produced by pass 2 Test12= 3.48D-15 2.22D-09 XBig12= 7.19D-02 4.82D-02. 41 vectors produced by pass 3 Test12= 3.48D-15 2.22D-09 XBig12= 1.43D-05 6.43D-04. 20 vectors produced by pass 4 Test12= 3.48D-15 2.22D-09 XBig12= 1.39D-09 5.30D-06. 3 vectors produced by pass 5 Test12= 3.48D-15 2.22D-09 XBig12= 2.19D-13 8.09D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 190 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.363 -2.017 61.819 0.048 0.010 39.885 120.310 7.005 121.033 0.108 0.005 61.604 (Enter /mnt/data/applications/G09/g09/l716.exe) PT168.800S 2017-04-25T06:27:49.000+02:00 -88.07610 -18.77685 -9.99996 -9.92999 -9.92573 -9.91878 -7.67686 -5.70047 -5.69578 -5.68526 -0.96791 -0.74536 -0.69484 -0.62050 -0.54926 -0.50953 -0.43662 -0.43500 -0.39138 -0.38389 -0.38162 -0.35312 -0.34742 -0.32476 -0.31884 -0.27615 -0.21527 -0.18800 -0.08330 0.00285 0.02262 0.07589 0.10093 0.11765 0.13822 0.14130 0.15326 0.15798 0.17392 0.20078 0.20843 0.21648 0.25069 0.25593 0.26390 0.27040 0.30569 0.32157 0.34976 0.35706 0.36101 0.40138 0.47531 0.50689 0.52836 0.61002 0.61385 0.64972 0.69824 0.71957 0.76240 0.84201 0.86356 0.90993 0.95039 0.99841 1.01376 1.04841 1.06831 1.09146 1.10858 1.13868 1.31138 1.59678 5.14359 5.14628 5.23500 7.35974 22.39848 22.51901 22.55496 22.62817 41.48156 191.59394 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O C C C C H H H H H H H H 0.152109 -0.197225 -0.638768 -0.403105 -0.046907 -0.837074 0.264396 0.264772 0.246908 0.246841 0.177554 0.258098 0.254310 0.258092 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 S O C C C C 0.152109 -0.197225 -0.109600 0.090644 0.130647 -0.066574 0.00000 -3.25963818e-01 -3.88757714e-01 5.45663950e-03 8.33631304e+01 -2.01687929e+00 6.18193837e+01 4.82191839e-02 9.60458599e-03 3.98847462e+01 -12.9589 -0.0029 -0.0029 -0.0011 9.5268 11.1525 51.4988 63.1687 115.4228 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 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 51.4044 63.0735 115.4223 153.2437 175.5701 222.3348 286.7555 597.6668 667.2110 676.0949 780.9227 836.7395 890.6122 966.6401 982.7687 1010.5308 1088.3748 1142.4273 1241.1987 1259.8742 1323.6681 1351.2207 1375.0549 1431.0846 1449.7568 1456.8174 1462.6676 1642.1840 2864.7600 2961.8562 3000.7831 3003.0094 3025.4210 3096.2388 3113.3134 3129.7501 2.9604 2.8742 4.0142 1.0855 1.7785 6.6833 4.1970 6.7741 7.2605 1.1506 4.5337 1.2281 3.0606 1.1855 1.2934 1.3985 2.5874 1.3094 1.2777 1.1419 1.5562 1.1835 1.2161 1.1016 1.0530 1.0811 1.0615 7.4278 1.0848 1.0617 1.0291 1.0969 1.0567 1.1082 1.1058 1.1024 0.0046 0.0067 0.0315 0.0150 0.0323 0.1947 0.2033 1.4257 1.9043 0.3099 1.6290 0.5066 1.4303 0.6527 0.7360 0.8414 1.8058 1.0069 1.1598 1.0679 1.6065 1.2731 1.3548 1.3292 1.3040 1.3518 1.3381 11.8020 5.2455 5.4877 5.4598 5.8280 5.6985 6.2596 6.3147 6.3625 10.4076 4.9409 9.5867 0.7377 1.3455 3.5332 3.8815 13.3957 2.4225 14.1940 0.1180 0.5954 13.8332 6.2024 6.4566 2.3149 4.9322 0.3083 6.3770 0.3766 57.3315 6.2210 6.8063 36.9887 16.3389 8.6670 9.7987 118.2296 152.1285 37.3525 34.6138 5.8171 14.9360 27.0815 19.0780 11.5822 16 8 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.13 0.00 0.00 0.12 0.00 0.00 0.13 0.00 0.00 -0.15 0.00 0.00 -0.14 0.00 0.00 -0.22 0.09 -0.14 0.23 -0.09 0.14 0.23 -0.07 0.17 -0.28 0.07 -0.17 -0.28 0.00 0.00 -0.39 -0.08 0.16 -0.31 0.00 0.00 -0.25 0.09 -0.15 -0.31 0.00 0.00 0.08 0.00 0.00 0.17 0.00 0.00 -0.30 0.00 0.00 -0.13 0.00 0.00 0.03 0.00 0.00 0.03 0.08 0.23 -0.47 -0.08 -0.22 -0.47 0.10 -0.07 -0.08 -0.10 0.07 -0.08 0.00 0.00 0.04 0.19 0.16 -0.11 0.00 0.00 0.32 -0.19 -0.16 -0.11 0.04 0.05 0.00 0.25 -0.12 0.00 -0.02 0.18 0.00 -0.06 0.13 0.00 0.02 -0.07 0.00 -0.26 -0.18 0.00 -0.03 0.17 0.01 -0.03 0.17 0.00 -0.12 0.14 0.00 -0.12 0.13 -0.01 -0.11 -0.22 0.00 -0.41 -0.15 0.00 -0.18 -0.42 -0.01 -0.40 -0.14 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.06 0.11 0.02 0.06 0.11 -0.01 0.04 -0.02 0.01 -0.04 -0.02 0.00 0.00 0.02 0.41 0.26 -0.25 0.00 0.00 0.60 -0.41 -0.26 -0.26 0.00 0.00 -0.03 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 0.14 0.00 0.00 -0.19 0.00 0.00 0.00 -0.05 0.09 -0.07 0.05 -0.09 -0.07 -0.12 -0.27 0.36 0.12 0.27 0.36 0.00 0.00 -0.68 0.04 0.01 -0.01 0.00 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