Gaussian 09 GINC-KIMIK2025 CBGUSER 000021263 EM64L-G09RevD.01 26-Apr-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 92.0523 0 1 AuxInfo=1/0/N:7,5,4,3,6,1,2/CRV:2.3,3.3,5.3,7.1/rA:15OO1CC3C3C3CHHHHHHHH/rB:;;s3;s4;s1s2s3;s5;s3;s3;s4;s5;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31224.inp" -scrdir="/scratch/" chk=000021263.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 000021263 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 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 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 1 1 2 3 3 3 3 4 4 5 5 7 7 7 6 15 6 4 6 8 9 5 10 7 11 12 13 14 1.3588 0.9809 1.2219 1.4977 1.5105 1.0951 1.0954 1.3412 1.0876 1.4928 1.0868 1.0943 1.0945 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 6 6 8 3 3 5 4 4 7 1 1 2 5 5 5 12 12 13 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 15 6 8 9 8 9 9 5 10 10 7 11 11 2 3 3 12 13 14 13 14 14 111.8612 110.4246 108.9336 111.2873 108.5905 108.4709 109.0832 123.766 116.9766 119.2473 123.8299 119.6155 116.5538 123.5465 109.7796 126.672 109.8925 112.3073 109.8972 108.1534 108.3228 108.1622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 6 6 8 8 9 9 4 4 8 8 9 9 3 3 10 10 4 4 4 11 11 11 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 2 3 5 10 5 10 5 10 1 2 1 2 1 2 7 11 7 11 12 13 14 12 13 14 -0.186 -179.7039 -120.4768 60.6881 120.3542 -58.4809 0.049 -178.7861 -179.9853 0.5157 -60.6083 119.8926 57.8179 -121.6812 -179.794 0.5517 -0.9838 179.3618 -120.3645 0.0726 120.5241 59.2996 179.7367 -59.8118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 70 100 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 15 15 15 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= 1711 NPrTT= 8686 LenC2= 1647 LenP2D= 6154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.04D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00132 0.00853 0.01671 0.01724 0.02224 0.02914 0.03973 0.05045 0.06207 0.07196 0.07309 0.10046 0.13695 0.14748 0.15869 0.15993 0.16005 0.16088 0.16236 0.21109 0.22005 0.22223 0.22842 0.27910 0.30833 0.32746 0.33579 0.34116 0.34253 0.34338 0.34360 0.34670 0.35137 0.35541 0.40033 0.51395 0.59119 0.84354 RFO step: Lambda=-5.75747447D-08. 1 2 0.00104900 0.00000094 0.00000087 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 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 D22 D23 D24 2.65565 1.88221 2.36036 2.86112 2.87334 2.10164 2.08620 2.56465 2.07581 2.85692 2.08223 2.09263 2.08620 2.09305 1.90380 1.97379 1.93005 1.95491 1.84854 1.90141 1.84796 2.16257 2.02416 2.09645 2.17965 2.07476 2.02877 2.12812 1.93093 2.22381 1.93804 1.94532 1.94002 1.88728 1.86285 1.88725 -0.00815 3.10795 -2.37505 0.76769 1.83839 -1.30205 -0.21836 2.92439 2.83485 -0.33399 -1.33189 1.78246 0.64898 -2.51985 -3.12218 0.02200 0.01822 -3.12079 -2.11867 -0.01326 2.09347 1.02040 3.12581 -1.05065 0.00011 0.00000 -0.00012 0.00003 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00047 -0.00002 -0.00023 0.00005 -0.00008 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00007 0.00007 -0.00005 -0.00009 0.00011 -0.00004 0.00001 0.00002 0.00009 -0.00010 0.00002 0.00001 -0.00003 -0.00002 -0.00024 0.00026 0.00003 0.00003 -0.00002 -0.00002 0.00002 -0.00003 0.00002 0.00021 -0.00015 -0.00008 -0.00030 -0.00023 -0.00022 -0.00015 0.00123 0.00143 0.00128 0.00149 0.00132 0.00153 0.00008 0.00007 0.00001 0.00001 0.00024 0.00025 0.00021 0.00024 0.00026 0.00022 0.00001 0.00002 -0.00002 0.00006 0.00018 -0.00009 -0.00002 -0.00002 0.00000 0.00004 -0.00001 0.00001 -0.00002 -0.00002 -0.00005 -0.00020 0.00016 -0.00001 0.00001 -0.00020 0.00027 0.00004 -0.00007 0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00005 0.00003 -0.00006 -0.00003 0.00005 -0.00002 0.00000 0.00005 0.00003 0.00021 0.00116 0.00112 0.00117 0.00112 0.00073 0.00069 0.00040 0.00059 0.00048 0.00067 0.00071 0.00090 -0.00037 -0.00017 -0.00032 -0.00012 0.00056 0.00048 0.00056 0.00036 0.00028 0.00036 0.00048 0.00000 -0.00025 0.00010 0.00010 -0.00012 -0.00003 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00002 -0.00012 -0.00012 0.00010 -0.00010 0.00012 -0.00025 0.00028 0.00006 0.00002 -0.00008 0.00001 0.00003 -0.00004 0.00001 -0.00029 0.00029 -0.00004 0.00000 0.00003 -0.00003 0.00002 0.00002 0.00005 0.00042 0.00101 0.00103 0.00087 0.00089 0.00052 0.00053 0.00163 0.00202 0.00176 0.00216 0.00203 0.00242 -0.00029 -0.00009 -0.00031 -0.00011 0.00079 0.00073 0.00077 0.00060 0.00053 0.00058 2.65612 1.88221 2.36011 2.86122 2.87344 2.10151 2.08617 2.56464 2.07581 2.85695 2.08221 2.09263 2.08619 2.09302 1.90367 1.97367 1.93015 1.95481 1.84866 1.90117 1.84823 2.16263 2.02418 2.09637 2.17966 2.07479 2.02873 2.12813 1.93064 2.22410 1.93800 1.94532 1.94005 1.88725 1.86287 1.88727 -0.00810 3.10837 -2.37404 0.76872 1.83926 -1.30117 -0.21784 2.92492 2.83648 -0.33197 -1.33012 1.78462 0.65101 -2.51743 -3.12247 0.02190 0.01791 -3.12090 -2.11788 -0.01254 2.09424 1.02100 3.12634 -1.05007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000024 0.005152 0.001049 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.446551e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 3 3 3 4 4 5 5 7 7 7 6 15 6 4 6 8 9 5 10 7 11 12 13 14 1.4053 0.996 1.2491 1.514 1.5205 1.1121 1.104 1.3572 1.0985 1.5118 1.1019 1.1074 1.104 1.1076 -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|-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 6 4 4 4 6 6 8 3 3 5 4 4 7 1 1 2 5 5 5 12 12 13 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 15 6 8 9 8 9 9 5 10 10 7 11 11 2 3 3 12 13 14 13 14 14 109.0795 113.0899 110.5836 112.008 105.9136 108.943 105.8801 123.9059 115.9761 120.118 124.8847 118.8749 116.2402 121.9325 110.6341 127.4147 111.0413 111.4585 111.1548 108.1332 106.7336 108.1313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 15 15 6 6 8 8 9 9 4 4 8 8 9 9 3 3 10 10 4 4 4 11 11 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 6 6 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 2 3 5 10 5 10 5 10 1 2 1 2 1 2 7 11 7 11 12 13 14 12 13 -0.4667 178.0724 -136.0806 43.9853 105.332 -74.6021 -12.5109 167.555 162.425 -19.136 -76.3116 102.1274 37.184 -144.377 -178.8878 1.2603 1.0438 -178.8081 -121.391 -0.7598 119.9468 58.4645 179.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:7,5,4,3,6,1,2/CRV:2.3,3.3,5.3,7.1/rA:15OO1CC3C3C3CHHHHHHHH/rB:;;s3;s4;s1s2s3;s5;s3;s3;s4;s5;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;; 0.000000 2.274731 0.000000 2.348884 2.445265 0.000000 3.661825 2.795206 1.497652 0.000000 4.672926 3.792787 2.504882 1.341161 0.000000 1.358816 1.221882 1.510532 2.470548 3.538630 0.000000 6.034012 4.788498 3.899204 2.501316 1.492840 4.799833 0.000000 2.605685 3.123585 1.095107 2.122863 3.199220 2.129716 4.496559 0.000000 2.582583 3.131117 1.095438 2.152709 2.642446 2.128423 4.134712 1.784280 0.000000 4.074430 2.834956 2.214405 1.087594 2.099261 2.817972 2.719340 2.543233 3.108921 0.000000 4.745700 4.246693 2.727208 2.102453 1.086761 3.813751 2.204572 3.476440 2.403162 3.064677 0.000000 6.446838 5.050350 4.511014 3.206337 2.130167 5.211280 1.094253 5.268845 4.634826 3.477043 2.551384 0.000000 6.213167 4.732246 4.153790 2.656885 2.160293 4.907702 1.094494 4.636541 4.641495 2.413394 3.109789 1.772455 0.000000 6.769203 5.744054 4.509921 3.207240 2.130217 5.610660 1.094242 4.958002 4.631658 3.470228 2.554469 1.774146 1.772544 0.000000 0.980949 2.401740 3.230123 4.410229 5.427069 1.949693 6.719802 3.516067 3.495554 4.707500 5.535688 7.047773 6.837225 7.530786 0.000000 7.7245724 1.1731650 1.0682098 -9.89495 -9.88347 -1.03652 -0.95049 -0.74089 -0.68964 -0.61587 -0.55865 -0.49567 -0.44582 -0.43414 -0.41630 -0.39513 -0.38011 -0.36645 -0.34098 -0.33320 -0.31672 -0.30445 -0.28131 -0.23370 -0.21515 -0.04013 -0.00993 0.04153 0.09230 0.11346 0.13027 0.13801 0.15223 0.16493 0.18000 0.18484 0.19024 0.20404 0.24394 0.24669 0.26180 0.27089 0.28326 0.32054 0.33119 0.33458 0.34507 0.36933 0.40515 0.41774 0.43839 0.45081 0.47452 0.50995 0.57562 0.59362 0.61993 0.63511 0.64745 0.71085 0.77128 0.82131 0.86096 0.86193 0.87990 0.91896 0.94488 1.03306 1.06687 1.08683 1.11289 1.11654 1.28506 1.32473 1.35320 1.56104 1.66372 22.34893 22.43658 22.59994 22.64062 22.72776 41.45253 41.52358 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 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 -18.81173 -18.76348 -10.03517 -9.91370 -9.89705 -9.89495 -9.88347 -1.03652 -0.95049 -0.74089 -0.68964 -0.61587 -0.55865 -0.49567 -0.44582 -0.43414 -0.41630 -0.39513 -0.38011 -0.36645 -0.34098 -0.33320 -0.31672 -0.30445 -0.28131 -0.23370 -0.21515 -0.04013 -0.00993 0.04153 0.09230 0.11346 0.13027 0.13801 0.15223 0.16493 0.18000 0.18484 0.19024 0.20404 0.24394 0.24669 0.26180 0.27089 0.28326 0.32054 0.33119 0.33458 0.34507 0.36933 0.40515 0.41774 0.43839 0.45081 0.47452 0.50995 0.57562 0.59362 0.61993 0.63511 0.64745 0.71085 0.77128 0.82131 0.86096 0.86193 0.87990 0.91896 0.94488 1.03306 1.06687 1.08683 1.11289 1.11654 1.28506 1.32473 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|15 H 1S|2S 1.13230 0.85943 0.95254 0.86620 1.01172 1.20762 1.25789 0.19734 0.41199 0.49936 1.13249 0.85920 0.97685 0.83440 1.30151 1.07278 1.02306 0.44562 0.19818 0.36552 1.17418 0.81417 0.73081 0.65213 0.87738 0.90227 0.94412 0.10196 0.15334 0.22158 1.17441 0.81417 0.75601 0.43855 0.88789 0.82620 0.88828 0.02801 0.15695 0.16220 1.17445 0.81417 0.76043 0.44982 0.90044 0.81530 0.87586 0.03106 0.20395 0.15077 1.17462 0.81403 0.81288 0.19296 0.84328 0.89074 0.72173 0.08544 0.09898 0.17991 1.17418 0.81435 0.72958 0.69155 0.89669 0.91671 0.93115 0.15871 0.19168 0.22485 0.50906 0.23771 0.51029 0.23243 0.51930 0.23656 0.52251 0.25341 0.51193 0.26044 0.51387 0.25940 0.51232 0.26557 0.47884 0.14548 0.1011 -1.4308 0.1460 1.4418 -33.6218 -47.0219 -40.1486 0.1544 0.0925 -0.6037 6.6423 -6.7578 0.1155 0.1544 0.0925 -0.6037 42.8330 -4.0067 -0.5639 -3.1112 11.3888 6.5544 5.5894 0.8206 0.3577 3.5978 -944.2126 -186.0011 -76.3387 47.5360 16.0369 0.6863 2.0005 -0.5435 0.7408 -234.4601 -195.7115 -38.5405 3.3300 -2.5110 1.0603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:7,5,4,3,6,1,2/CRV:2.3,3.3,5.3,7.1/rA:15OO1CC3C3C3CHHHHHHHH/rB:;;s3;s4;s1s2s3;s5;s3;s3;s4;s5;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;; 0.000000 2.322033 0.000000 2.406829 2.485937 0.000000 3.737817 2.927177 1.514040 0.000000 4.758076 4.154256 2.535078 1.357152 0.000000 1.405307 1.249050 1.520506 2.531781 3.703614 0.000000 6.149815 5.170867 3.954208 2.544477 1.511814 4.982712 0.000000 2.755595 3.041824 1.112139 2.170977 3.171691 2.115680 4.518476 0.000000 2.503642 3.273609 1.103970 2.182607 2.696937 2.149541 4.206178 1.768474 0.000000 4.136869 2.704516 2.226171 1.098470 2.131807 2.767600 2.788183 2.684572 3.130390 0.000000 4.810890 4.713421 2.749447 2.121376 1.101869 4.022652 2.229963 3.373504 2.454005 3.102055 0.000000 6.590406 5.636318 4.593367 3.273939 2.171182 5.489889 1.107374 5.316033 4.693302 3.562380 2.592310 0.000000 6.331168 4.974904 4.206096 2.693274 2.173813 5.033651 1.103971 4.715020 4.705008 2.476408 3.136360 1.790526 0.000000 6.898108 6.072623 4.580349 3.267774 2.172773 5.781869 1.107593 4.954739 4.762454 3.558733 2.604377 1.777448 1.790682 0.000000 0.996022 2.394493 3.275095 4.476813 5.552835 1.970286 6.871345 3.616825 3.464035 4.709916 5.682249 7.265785 6.956396 7.687150 0.000000 7.4558844 1.0948061 0.9966665 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= 85 85 85 85 85 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 1711 NPrTT= 8686 LenC2= 1641 LenP2D= 6098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.20D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 85 85 85 85 85 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -345.109529585180 -345.089204769820 0.020324815359 -345.247700809819 -0.158496039999 -345.171714491460 0.075986318360 -345.308122983244 -0.136408491784 -345.328181365038 -0.020058381795 -345.328322251982 -0.000140886943 -345.328383976623 -0.000061724641 -345.328389128594 -0.000005151971 -345.328436613386 -0.000047484792 -345.328436580921 0.000000032465 -345.328436646525 -0.000000065604 -345.328436654965 -0.000000008440 -345.328436657318 -0.000000002353 -345.328436657606 -0.000000000288 -345.328436657613 -0.000000000007 -345.328436657614 -0.000000000001 -345.328436658 17 3.441227335230e+02 -1.376588669038e+03 4.027423669633e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948443. IVT= 41800 IEndB= 41800 NGot= 939524096 MDV= 932482886 LenX= 932482886 LenY= 932475049 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.97833888e-02 -5.62936633e-01 5.74229211e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 0.022403251 -0.022388362 0.004245497 -0.001217270 0.042904321 -0.001565903 -0.006452625 0.007511884 -0.002766623 0.002751567 -0.003833803 -0.002330806 -0.004854897 0.002019571 -0.000533391 -0.015705440 -0.025092392 -0.002667827 -0.001942720 -0.000324868 0.000256167 0.006094901 -0.007696148 -0.002953498 0.000883955 -0.005654170 0.002805036 0.001073448 0.005122396 -0.005109418 0.000911239 -0.005384180 0.007945283 -0.005055033 0.004578355 0.005744276 0.001074176 0.003217459 -0.004797601 -0.008680966 -0.003454287 0.000089879 0.008716413 0.008474223 0.001638927 0.042904321 0.010064859 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -345.334010819282 -345.334151923486 -0.000141104204 -345.334142231750 0.000009691737 -345.334153611138 -0.000011379388 -345.334290603327 -0.000136992189 -345.334290302129 0.000000301198 -345.334290682714 -0.000000380585 -345.334290688718 -0.000000006004 -345.334290694500 -0.000000005782 -345.334290694776 -0.000000000276 -345.334290694790 -0.000000000014 -345.334290694793 -0.000000000003 -345.334290695 12 3.436723180317e+02 -1.364060353962e+03 3.967394302992e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948443. IVT= 41800 IEndB= 41800 NGot= 939524096 MDV= 932482886 LenX= 932482886 LenY= 932475049 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= 3741 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 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 -18.812624 -18.769849 -10.041389 -9.923868 -9.906343 -9.903913 -9.891906 -1.018461 -0.938753 -0.737736 -0.687236 -0.612959 -0.550304 -0.494396 -0.444948 -0.427526 -0.415650 -0.397904 -0.372799 -0.364166 -0.343158 -0.335260 -0.323614 -0.305103 -0.278687 -0.237269 -0.217251 -0.052208 -0.019507 0.036944 0.091335 0.107613 0.126372 0.128777 0.141723 0.148379 0.170148 0.175303 0.183751 0.192287 0.234655 0.250284 0.259723 0.267526 0.279688 0.307858 0.329990 0.330552 0.342460 0.370132 0.393292 0.415642 0.424200 0.439768 0.471994 0.486821 0.561577 0.585656 0.610150 0.622254 0.644206 0.705297 0.756720 0.802935 0.823100 0.861732 0.878008 0.911838 0.946583 0.989702 1.050091 1.068035 1.094389 1.101633 1.261773 1.311102 1.348441 1.557187 1.661921 22.337387 22.425162 22.592314 22.626407 22.711870 41.448006 41.516931 29.116250 29.117260 15.958450 15.955674 15.957406 15.957041 15.957076 2.512184 2.858581 1.496956 1.496155 1.581949 1.811980 1.213487 1.656479 1.193330 2.046999 1.395108 1.474449 0.978821 1.818730 1.681272 1.396165 1.198697 2.397290 2.381388 1.226983 2.280200 1.382416 1.556965 1.108611 1.212081 1.349159 1.246053 1.791300 0.980174 1.657934 1.093710 1.161715 1.336859 1.346399 1.563029 1.336607 1.137601 1.315029 1.495078 1.817789 1.519427 1.370400 1.673439 2.251255 1.559413 1.987500 1.605125 1.587497 2.948743 2.848680 2.768430 2.826292 2.288318 2.648956 2.288070 2.858964 2.594573 2.807377 3.047637 3.039729 2.960107 2.980084 2.705103 2.559693 2.531803 2.604482 2.615508 2.638669 2.723033 2.711243 4.869571 5.171706 57.405901 57.398035 57.402762 57.383794 57.392335 105.854741 105.843564 3.436723180317D+02 PT475.100S 2017-04-26T11:56:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C H H H H H H H H -0.396398 -0.209609 -0.571934 -0.132675 -0.176248 0.185429 -0.729452 0.253228 0.257282 0.244144 0.224088 0.227632 0.226729 0.222106 0.375678 0.00000 -9.90391 -9.89191 -1.01846 -0.93875 -0.73774 -0.68724 -0.61296 -0.55030 -0.49440 -0.44495 -0.42753 -0.41565 -0.39790 -0.37280 -0.36417 -0.34316 -0.33526 -0.32361 -0.30510 -0.27869 -0.23727 -0.21725 -0.05221 -0.01951 0.03694 0.09133 0.10761 0.12637 0.12878 0.14172 0.14838 0.17015 0.17530 0.18375 0.19229 0.23466 0.25028 0.25972 0.26753 0.27969 0.30786 0.32999 0.33055 0.34246 0.37013 0.39329 0.41564 0.42420 0.43977 0.47199 0.48682 0.56158 0.58566 0.61015 0.62225 0.64421 0.70530 0.75672 0.80293 0.82310 0.86173 0.87801 0.91184 0.94658 0.98970 1.05009 1.06803 1.09439 1.10163 1.26177 1.31110 1.34844 1.55719 1.66192 22.33739 22.42516 22.59231 22.62641 22.71187 41.44801 41.51693 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 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 -18.81262 -18.76985 -10.04139 -9.92387 -9.90634 -9.90391 -9.89191 -1.01846 -0.93875 -0.73774 -0.68724 -0.61296 -0.55030 -0.49440 -0.44495 -0.42753 -0.41565 -0.39790 -0.37280 -0.36417 -0.34316 -0.33526 -0.32361 -0.30510 -0.27869 -0.23727 -0.21725 -0.05221 -0.01951 0.03694 0.09133 0.10761 0.12637 0.12878 0.14172 0.14838 0.17015 0.17530 0.18375 0.19229 0.23466 0.25028 0.25972 0.26753 0.27969 0.30786 0.32999 0.33055 0.34246 0.37013 0.39329 0.41564 0.42420 0.43977 0.47199 0.48682 0.56158 0.58566 0.61015 0.62225 0.64421 0.70530 0.75672 0.80293 0.82310 0.86173 0.87801 0.91184 0.94658 0.98970 1.05009 1.06803 1.09439 1.10163 1.26177 1.31110 1.34844 1.55719 1.66192 22.33739 22.42516 22.59231 22.62641 22.71187 41.44801 41.51693 0.58055 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.09525 0.08869 0.00932 -0.01192 0.01239 -0.01047 -0.00007 -0.00357 0.00059 -0.03270 -0.02078 -0.01274 0.00737 -0.03259 0.02159 -0.01395 -0.00581 -0.00027 0.00411 -0.00584 -0.00014 0.00631 0.05272 0.00167 0.00461 -0.00874 0.00723 0.02601 0.00318 0.01837 0.00684 0.00948 -0.00312 -0.01944 -0.02100 0.00394 -0.00381 -0.00687 -0.00908 0.00582 0.00452 0.00005 0.00480 0.00002 -0.00021 0.01210 0.00230 0.00810 -0.00002 0.01089 0.00101 0.00021 0.00084 0.00261 0.00965 0.01029 -0.00590 -0.01122 0.02603 -0.01038 0.03423 0.01957 -0.02348 0.00784 0.00860 -0.00333 0.00030 0.00334 0.00145 0.00774 0.08691 0.11453 -0.00169 0.00064 0.00037 -0.00081 -0.00053 -1.54023 0.78920 0.45929 0.00004 -0.00001 0.00002 0.00002 0.00001 0.00001 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-0.46666 -0.25541 0.10562 -0.16527 0.14175 -0.01109 -0.09252 -0.22166 -0.90132 0.41738 0.60561 -1.69202 0.26533 -0.69713 -0.37436 0.03785 0.06593 -0.03216 -0.26957 0.39369 0.27863 0.28535 -0.38006 0.23666 0.30846 -0.01886 0.04221 0.03670 -0.05321 -0.00751 -0.00625 0.00505 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 15 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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|15 H 1S|2S 1.13238 0.85936 0.95571 0.88805 1.00817 1.19664 1.23602 0.22904 0.42674 0.48434 1.13255 0.85915 0.97869 0.85019 1.28525 1.04840 1.03984 0.44988 0.22745 0.36338 1.17422 0.81420 0.72936 0.66633 0.86319 0.89614 0.94352 0.09175 0.15174 0.21956 1.17445 0.81420 0.75613 0.45795 0.87991 0.84498 0.85953 0.01752 0.15822 0.17323 1.17449 0.81420 0.75839 0.47506 0.89557 0.82895 0.84490 0.02460 0.17795 0.16988 1.17473 0.81401 0.81391 0.23198 0.83979 0.84941 0.71792 0.09386 0.09811 0.15959 1.17422 0.81438 0.72718 0.70718 0.88656 0.91070 0.92420 0.16164 0.19854 0.22367 0.50126 0.24611 0.50633 0.23803 0.51211 0.23789 0.51591 0.26979 0.50706 0.26797 0.50995 0.26278 0.50693 0.27043 0.47318 0.15133 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C H H H H H H H H -0.416454 -0.234782 -0.550002 -0.136119 -0.163988 0.206682 -0.728265 0.252632 0.255639 0.250000 0.214294 0.224972 0.227265 0.222641 0.375487 0.00000 -1.55820174e-01 -5.64202222e-01 2.09468752e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3961 -1.4341 0.5324 1.5801 -33.9828 -46.0025 -42.1693 -0.5342 0.4259 1.3876 6.7354 -5.2843 -1.4511 -0.5342 0.4259 1.3876 35.6517 -2.9142 4.8969 -4.9804 8.3954 8.4393 2.5632 0.1013 3.5144 7.8899 -1002.6168 -174.1185 -91.9452 34.8165 24.2957 -3.6908 20.5262 7.3345 17.8520 -248.4024 -216.0253 -40.7301 17.6542 4.7142 -1.4345 0 -345.3342907 3.615E-9 5.037E-5 5.0076116,-3.9287781,-1.0788334,-0.3971834,0.3166661,1.0316477 C01 [X(C5H8O2)] -0.1558202 -0.5642022 0.2094688 @ 0.000074664 -0.000069092 0.000055970 0.000001034 -0.000108012 0.000052852 0.000011909 -0.000132871 -0.000004034 -0.000028529 0.000031145 0.000013124 0.000017387 -0.000010450 -0.000003632 -0.000063693 0.000210358 -0.000120404 -0.000018045 0.000004647 -0.000007680 -0.000003149 0.000032615 0.000013119 0.000003435 0.000032636 0.000007747 0.000003212 -0.000007974 -0.000005716 -0.000007299 0.000001994 -0.000006770 0.000004362 0.000007379 -0.000002031 0.000000827 -0.000004845 0.000001067 0.000003587 0.000005588 0.000007030 0.000000299 0.000006881 -0.000000643 92.0523 AuxInfo=1/0/N:7,5,4,3,6,1,2/CRV:2.3,3.3,5.3,7.1/rA:15OO1CC3C3C3CHHHHHHHH/rB:;;s3;s4;s1s2s3;s5;s3;s3;s4;s5;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000021263 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H8O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 92.0523 0 1 AuxInfo=1/0/N:7,5,4,3,6,1,2/CRV:2.3,3.3,5.3,7.1/rA:15OO1CC3C3C3CHHHHHHHH/rB:;;s3;s4;s1s2s3;s5;s3;s3;s4;s5;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5358.inp" -scrdir="/scratch/" chk=000021263-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 000021263 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 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 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| 0.000211 0.000053 0.026345 0.006712 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.013210e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 278.3143194740 86 200 86 27 27 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:7,5,4,3,6,1,2/CRV:2.3,3.3,5.3,7.1/rA:15OO1CC3C3C3CHHHHHHHH/rB:;;s3;s4;s1s2s3;s5;s3;s3;s4;s5;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;; 0.000000 2.322033 0.000000 2.406829 2.485938 0.000000 3.737817 2.927177 1.514040 0.000000 4.758076 4.154257 2.535079 1.357152 0.000000 1.405307 1.249050 1.520506 2.531781 3.703614 0.000000 6.149814 5.170866 3.954208 2.544476 1.511814 4.982711 0.000000 2.755595 3.041824 1.112138 2.170977 3.171691 2.115680 4.518475 0.000000 2.503642 3.273610 1.103971 2.182607 2.696937 2.149541 4.206178 1.768475 0.000000 4.136869 2.704516 2.226171 1.098469 2.131807 2.767600 2.788182 2.684571 3.130390 0.000000 4.810889 4.713421 2.749447 2.121375 1.101869 4.022652 2.229963 3.373504 2.454004 3.102055 0.000000 6.590406 5.636319 4.593368 3.273939 2.171182 5.489889 1.107375 5.316033 4.693302 3.562380 2.592310 0.000000 6.331168 4.974904 4.206096 2.693274 2.173812 5.033651 1.103970 4.715019 4.705008 2.476407 3.136360 1.790526 0.000000 6.898109 6.072623 4.580349 3.267774 2.172773 5.781869 1.107594 4.954739 4.762455 3.558733 2.604378 1.777449 1.790682 0.000000 0.996021 2.394493 3.275095 4.476813 5.552834 1.970285 6.871344 3.616824 3.464035 4.709915 5.682248 7.265785 6.956395 7.687150 0.000000 C5H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:7,5,4,3,6,1,2/CRV:2.3,3.3,5.3,7.1/rA:15OO1CC3C3C3CHHHHHHHH/rB:;;s3;s4;s1s2s3;s5;s3;s3;s4;s5;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;; 7.4558848 1.0948061 0.9966665 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= 1711 NPrTT= 8686 LenC2= 1641 LenP2D= 6098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.20D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 85 85 85 85 85 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -345.122801767120 -345.079581432605 0.043220334514 -345.239520324242 -0.159938891637 -345.240634985456 -0.001114661214 -345.308705605176 -0.068070619720 -345.334021799643 -0.025316194467 -345.334090495697 -0.000068696054 -345.334249468543 -0.000158972846 -345.334251565827 -0.000002097284 -345.334287088121 -0.000035522294 -345.334287064981 0.000000023140 -345.334287124868 -0.000000059887 -345.334287138337 -0.000000013468 -345.334287139634 -0.000000001297 -345.334287139699 -0.000000000065 -345.334287139700 -0.000000000001 -345.334287140 16 3.436722982098e+02 -1.364060286016e+03 3.967393811922e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7948587. IVT= 41944 IEndB= 41944 NGot= 939524096 MDV= 932482742 LenX= 932482742 LenY= 932474905 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= 3741 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7935054. 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.32D-15 2.08D-09 XBig12= 1.02D+02 7.34D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.32D-15 2.08D-09 XBig12= 5.38D+01 2.26D+00. 45 vectors produced by pass 2 Test12= 3.32D-15 2.08D-09 XBig12= 1.64D-01 6.07D-02. 45 vectors produced by pass 3 Test12= 3.32D-15 2.08D-09 XBig12= 8.38D-05 1.13D-03. 21 vectors produced by pass 4 Test12= 3.32D-15 2.08D-09 XBig12= 3.47D-09 7.42D-06. 3 vectors produced by pass 5 Test12= 3.32D-15 2.08D-09 XBig12= 1.94D-13 6.10D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 204 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.086 -1.063 56.481 -3.572 2.331 41.092 124.145 -4.440 112.069 -11.762 8.523 65.714 (Enter /mnt/data/applications/G09/g09/l716.exe) PT202.600S 2017-04-26T11:58:05.000+02:00 -18.81262 -18.76985 -10.04139 -9.92387 -9.90635 -9.90392 -9.89191 -1.01846 -0.93875 -0.73774 -0.68724 -0.61296 -0.55030 -0.49440 -0.44495 -0.42753 -0.41565 -0.39790 -0.37280 -0.36416 -0.34316 -0.33526 -0.32361 -0.30510 -0.27869 -0.23727 -0.21725 -0.05221 -0.01950 0.03695 0.09133 0.10761 0.12637 0.12878 0.14172 0.14838 0.17014 0.17531 0.18375 0.19229 0.23466 0.25030 0.25973 0.26753 0.27974 0.30785 0.32998 0.33056 0.34243 0.37013 0.39331 0.41567 0.42420 0.43974 0.47199 0.48682 0.56158 0.58567 0.61015 0.62225 0.64421 0.70529 0.75673 0.80295 0.82311 0.86173 0.87801 0.91184 0.94659 0.98970 1.05009 1.06804 1.09439 1.10164 1.26178 1.31111 1.34843 1.55720 1.66192 22.33738 22.42516 22.59231 22.62640 22.71186 41.44801 41.51693 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C H H H H H H H H -0.416453 -0.234794 -0.550052 -0.136081 -0.164015 0.206728 -0.728237 0.252640 0.255647 0.249981 0.214306 0.224970 0.227255 0.222625 0.375480 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O C C C C C -0.040973 -0.234794 -0.041765 0.113900 0.050291 0.206728 -0.053386 0.00000 1.55704297e-01 -6.00990499e-01 3.21219064e-02 8.40856964e+01 -1.06304700e+00 5.64814928e+01 -3.57212747e+00 2.33087167e+00 4.10918427e+01 -1.2227 -0.0007 -0.0007 -0.0006 4.4769 13.7930 32.4855 63.4897 126.2580 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 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 32.3893 63.3462 126.2543 191.0482 255.2906 301.1309 362.6071 491.3128 524.0636 587.7055 645.0448 747.0086 861.3102 908.3678 946.3781 976.5395 1037.5589 1045.7138 1093.2013 1131.3942 1181.7189 1239.5965 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