Gaussian 09 GINC-KIMIK2034 CBGUSER 000237877 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 143.014161 0 1 AuxInfo=1/0/N:9,8,7,6,3,4,5,2,1/E:(5,6)/CRV:7.1,9.4/rA:20P4OOOO1CCCCHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s7;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5520.inp" -scrdir="/scratch/" chk=000237877.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000237877 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 31 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 2 3 4 5 6 19 20 7 8 10 9 11 12 13 14 15 16 17 18 1.6248 1.6384 1.6581 1.4636 1.4756 0.9967 0.9865 1.5331 1.5208 1.1149 1.5239 1.112 1.1071 1.0985 1.1008 1.0952 1.0987 1.0962 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 1 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 13 13 14 7 7 7 16 16 17 1 1 1 1 1 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 4 5 4 5 5 6 19 20 7 8 10 8 10 10 9 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 98.063 100.5687 121.6602 102.5388 117.1713 113.7131 117.2952 116.4261 117.5211 102.8356 106.6459 109.9387 113.5641 111.5613 111.7613 111.9099 108.6204 110.0201 109.8226 110.3416 105.9362 111.415 111.9035 111.7254 105.9137 107.9992 107.5985 111.3702 112.1223 111.2214 107.2688 107.1866 107.4175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 3 4 5 2 4 5 2 3 5 1 1 1 2 2 2 8 8 8 10 10 10 2 2 2 7 7 7 10 10 10 6 6 6 11 11 11 12 12 12 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 2 3 3 3 4 4 4 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 19 19 19 20 20 20 7 8 10 9 11 12 9 11 12 9 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 -176.1081 79.4449 -47.1163 -31.082 71.7021 -163.0407 -157.6338 101.5497 -25.9416 144.4932 -95.7659 25.5723 -85.3985 36.0151 151.5547 159.7733 -78.8131 36.7265 32.3831 153.7968 -90.6637 -57.9421 60.4256 -178.8443 54.6002 172.9679 -66.3021 -178.1137 -59.746 60.984 58.0648 -62.1452 177.5583 -62.653 177.137 56.8405 -179.0707 60.7193 -59.5772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 101 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 15797 LenC2= 3109 LenP2D= 10550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.76D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00211 0.00275 0.00324 0.00516 0.01256 0.02842 0.03412 0.04159 0.04834 0.05557 0.05586 0.05651 0.05736 0.05779 0.07753 0.08543 0.12013 0.12465 0.12667 0.14339 0.15424 0.15918 0.15973 0.15994 0.16031 0.16062 0.16153 0.16257 0.17349 0.19256 0.20015 0.20428 0.22367 0.24978 0.29808 0.30389 0.30996 0.32260 0.32630 0.32948 0.33721 0.33800 0.33970 0.34104 0.34213 0.34266 0.36262 0.36371 0.43423 0.45429 0.48361 0.50174 0.67925 RFO step: Lambda=-2.61219043D-08. 1 2 0.00066963 0.00000031 0.00000028 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 3.22542 3.23156 3.27841 2.98851 2.86366 1.87494 1.87386 2.90301 2.89327 2.09714 2.91342 2.09238 2.09523 2.08685 2.08408 2.08981 2.08543 2.08990 2.08758 1.70776 1.74793 2.12744 1.86254 1.99123 1.98718 2.10993 1.98665 1.98695 1.85577 1.87353 1.88336 1.99781 1.91602 1.93202 1.98348 1.88749 1.87464 1.92713 1.92339 1.86301 1.92730 1.93036 1.91972 1.89838 1.89061 1.89666 1.93677 1.94255 1.93482 1.87922 1.88545 1.88267 3.05473 1.15859 -1.04989 -0.40200 1.39791 -2.67492 -2.82497 1.68751 -0.52527 2.26708 -1.87056 0.21237 -1.16737 0.97888 2.98363 3.05050 -1.08643 0.91832 0.86556 3.01182 -1.26662 -1.07412 1.02815 3.12333 0.98110 3.08337 -1.10463 -3.12559 -1.02332 1.07186 1.04828 -1.04420 -3.13972 -1.07608 3.11463 1.01911 -3.12995 1.06077 -1.03476 0.00001 0.00000 -0.00002 0.00006 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00006 0.00010 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00003 0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00009 -0.00004 0.00001 0.00011 0.00003 -0.00005 -0.00002 -0.00009 -0.00001 0.00000 0.00010 0.00002 -0.00003 -0.00010 -0.00004 0.00008 -0.00004 0.00008 0.00004 0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00008 0.00001 0.00003 -0.00002 0.00005 0.00001 0.00032 0.00036 0.00029 0.00019 0.00017 0.00029 0.00022 0.00022 0.00017 0.00011 0.00018 0.00014 0.00036 0.00020 0.00027 0.00036 0.00021 0.00027 0.00031 0.00016 0.00022 0.00038 0.00039 0.00039 0.00032 0.00034 0.00033 0.00040 0.00041 0.00041 0.00107 0.00113 0.00110 0.00123 0.00129 0.00126 0.00116 0.00122 0.00119 0.00002 -0.00004 -0.00008 0.00010 -0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00006 -0.00007 -0.00014 0.00006 0.00009 0.00002 0.00005 0.00006 0.00012 -0.00010 0.00004 -0.00003 0.00000 -0.00002 0.00004 0.00002 0.00001 0.00003 -0.00009 0.00000 -0.00004 0.00003 -0.00001 -0.00003 0.00001 0.00004 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00034 0.00047 0.00035 0.00067 0.00070 0.00074 0.00051 0.00055 0.00052 -0.00070 -0.00073 -0.00078 -0.00019 -0.00012 -0.00011 -0.00014 -0.00006 -0.00005 -0.00008 -0.00001 0.00001 0.00002 -0.00003 0.00003 0.00008 0.00003 0.00009 0.00003 -0.00001 0.00005 0.00007 0.00007 0.00009 0.00000 0.00001 0.00002 0.00004 0.00005 0.00006 0.00007 0.00002 0.00003 0.00007 -0.00003 0.00000 0.00001 0.00004 -0.00004 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00016 -0.00018 0.00006 0.00020 0.00005 0.00000 0.00004 0.00003 -0.00010 0.00004 0.00007 0.00002 -0.00005 -0.00006 -0.00003 0.00009 -0.00002 -0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00004 -0.00005 -0.00001 0.00002 -0.00003 0.00006 0.00001 0.00066 0.00084 0.00064 0.00086 0.00086 0.00103 0.00073 0.00078 0.00069 -0.00060 -0.00055 -0.00065 0.00016 0.00008 0.00016 0.00023 0.00015 0.00022 0.00023 0.00015 0.00023 0.00039 0.00036 0.00042 0.00040 0.00037 0.00043 0.00043 0.00040 0.00046 0.00114 0.00121 0.00119 0.00123 0.00130 0.00128 0.00119 0.00127 0.00124 3.22549 3.23159 3.27843 2.98858 2.86363 1.87494 1.87387 2.90305 2.89323 2.09715 2.91344 2.09239 2.09520 2.08685 2.08409 2.08981 2.08541 2.08991 2.08758 1.70775 1.74797 2.12729 1.86236 1.99129 1.98738 2.10998 1.98665 1.98699 1.85580 1.87343 1.88340 1.99788 1.91603 1.93196 1.98341 1.88747 1.87472 1.92711 1.92338 1.86305 1.92730 1.93037 1.91972 1.89835 1.89059 1.89670 1.93672 1.94254 1.93484 1.87919 1.88550 1.88268 3.05538 1.15943 -1.04925 -0.40114 1.39877 -2.67389 -2.82424 1.68828 -0.52458 2.26649 -1.87111 0.21172 -1.16721 0.97896 2.98379 3.05073 -1.08628 0.91854 0.86580 3.01197 -1.26639 -1.07372 1.02850 3.12375 0.98150 3.08373 -1.10421 -3.12515 -1.02292 1.07232 1.04941 -1.04299 -3.13853 -1.07486 3.11593 1.02038 -3.12875 1.06203 -1.03351 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000010 0.003374 0.000670 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.005318e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 2 3 4 5 6 19 20 7 8 10 9 11 12 13 14 15 16 17 18 1.7068 1.7101 1.7349 1.5814 1.5154 0.9922 0.9916 1.5362 1.5311 1.1098 1.5417 1.1072 1.1087 1.1043 1.1028 1.1059 1.1036 1.1059 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 1 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 13 13 14 7 7 7 16 16 17 1 1 1 1 1 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 4 5 4 5 5 6 19 20 7 8 10 8 10 10 9 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 97.8476 100.149 121.8935 106.7157 114.0888 113.8568 120.89 113.8265 113.8438 106.3277 107.3455 107.9087 114.4661 109.7797 110.6964 113.6448 108.1453 107.4088 110.4162 110.2023 106.7426 110.4263 110.6015 109.9919 108.7694 108.3237 108.6705 110.9687 111.2998 110.8569 107.6713 108.0282 107.869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 3 4 5 2 4 5 2 3 5 1 1 1 2 2 2 8 8 8 10 10 10 2 2 2 7 7 7 10 10 10 6 6 6 11 11 11 12 12 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 2 2 3 3 3 4 4 4 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 6 6 19 19 19 20 20 20 7 8 10 9 11 12 9 11 12 9 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 175.023 66.3824 -60.1543 -23.0331 80.0942 -153.2614 -161.8586 96.687 -30.0958 129.8944 -107.1754 12.1679 -66.8855 56.0859 170.9495 174.781 -62.2477 52.616 49.5931 172.5645 -72.5719 -61.5424 58.9085 178.9538 56.2129 176.6638 -63.2909 -179.0829 -58.632 61.4133 60.0618 -59.828 -179.8926 -61.6549 178.4552 58.3906 -179.3327 60.7774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.014161 AuxInfo=1/0/N:9,8,7,6,3,4,5,2,1/E:(5,6)/CRV:7.1,9.4/rA:20P4OOOO1CCCCHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s7;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.624814 0.000000 1.638408 2.463977 0.000000 1.658061 2.525358 2.571593 0.000000 1.463550 2.697838 2.648843 2.615902 0.000000 2.648851 1.475614 3.873400 3.222167 3.235900 0.000000 3.793830 2.352190 4.683058 4.631024 4.312432 1.533053 0.000000 3.418595 2.403312 4.602205 3.227453 4.213336 1.520790 2.554831 0.000000 4.186630 3.105669 5.016030 5.389834 4.274028 2.533021 1.523939 3.870823 0.000000 2.686617 2.131319 4.158858 3.341868 2.741499 1.114910 2.202166 2.193864 2.627809 0.000000 3.959271 2.374475 4.480810 4.790285 4.747795 2.162306 1.112039 2.951985 2.169882 3.070284 0.000000 4.726260 3.286450 5.700936 5.339175 5.217789 2.176686 1.107081 2.655447 2.172778 2.751875 1.771527 0.000000 3.867915 2.647038 4.724016 3.618952 4.912905 2.177024 2.789357 1.098500 4.268519 3.112545 2.779404 2.836164 0.000000 3.182586 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4.164938 2.710212 4.870835 4.089556 5.393102 2.178026 2.816546 1.104314 4.282694 3.102756 2.619138 3.042921 0.000000 3.487795 2.690145 4.532493 2.788516 4.642814 2.179144 3.525993 1.102850 4.751900 2.523868 3.808911 3.773067 1.794303 0.000000 4.616515 3.428150 5.803858 4.324913 5.483072 2.173669 2.864928 1.105880 4.257943 2.534068 3.252976 2.580129 1.791747 1.794467 0.000000 3.460435 2.706876 4.200849 4.922761 3.412747 2.848045 2.193728 4.302813 1.103562 3.076599 2.553249 3.109526 4.557612 4.957688 4.840449 0.000000 4.130334 3.480528 5.367171 5.220253 3.777242 2.852342 2.199695 4.255238 1.105928 2.577267 3.115058 2.551346 4.820769 4.940301 4.422371 1.783783 0.000000 5.060759 3.998254 5.900119 6.307748 5.010818 3.529843 2.193173 4.765070 1.104700 3.781011 2.531379 2.534543 4.954015 5.664422 4.955609 1.786841 1.786949 0.000000 2.297731 2.520335 0.992176 3.142775 3.584137 4.012325 4.787054 4.522532 5.098440 4.529035 4.591431 5.809170 4.422351 4.364498 5.617232 4.353211 5.635278 5.928442 0.000000 2.320314 3.532406 3.279490 0.991607 2.889127 4.078040 5.512011 4.344523 5.890722 3.709868 6.008999 6.154313 5.024177 3.583437 5.074969 5.573050 5.743893 6.991500 3.829533 0.000000 1.8453836 0.9186826 0.7590526 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 15797 LenC2= 3097 LenP2D= 10430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 5.32D-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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -800.028229381859 -800.009153409109 0.019075972750 -800.344005329423 -0.334851920313 -798.844185376977 1.499819952446 -800.358061921451 -1.513876544475 -800.507564609052 -0.149502687601 -800.509734192866 -0.002169583814 -800.510198718978 -0.000464526113 -800.510206303046 -0.000007584067 -800.510207580986 -0.000001277941 -800.510301419500 -0.000093838514 -800.510301591817 -0.000000172317 -800.510301555386 0.000000036431 -800.510301632856 -0.000000077470 -800.510301636393 -0.000000003536 -800.510301636616 -0.000000000223 -800.510301636632 -0.000000000016 -800.510301636636 -0.000000000004 -800.510301637 18 7.982873256291e+02 -3.140238742307e+03 9.157566651908e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27396471. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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. -4.71788537e-01 -7.83321854e-01 -9.84370074e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 15 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.017269929 0.008961390 -0.088265890 -0.026259671 0.005431411 -0.012329735 0.012239310 0.037754708 -0.019141642 0.021112096 -0.032758429 -0.014610143 0.000334834 -0.003795159 0.135496311 -0.016296605 -0.005864642 -0.012825066 -0.006941072 -0.004305218 -0.002307970 0.005091004 -0.009562663 -0.003376656 -0.002942173 0.006759734 0.003196180 -0.000818390 0.001688666 -0.003186232 0.002458760 -0.003784841 0.002135157 0.000365325 -0.001582464 0.001353363 -0.003201617 0.003765755 -0.002665860 0.002158347 0.000207076 0.002420110 -0.005572136 -0.003913788 0.002388098 0.003557619 0.002713169 0.000406675 -0.000603404 -0.004707171 0.004259829 -0.005242455 0.002903760 -0.000716079 0.002655728 0.000047474 0.008487373 0.000634568 0.000041232 -0.000717821 0.135496311 0.023141791 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -800.539221717860 -800.539231966630 -0.000010248770 -800.539230723854 0.000001242776 -800.539232120576 -0.000001396722 -800.539232139176 -0.000000018600 -800.539232143248 -0.000000004071 -800.539232143409 -0.000000000162 -800.539232143424 -0.000000000014 -800.539232143419 0.000000000005 -800.539232143 9 7.973282072923e+02 -3.099267644221e+03 8.959804588383e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27394994. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.534606 -18.808288 -18.805433 -18.804556 -18.760471 -9.975254 -9.905186 -9.895790 -9.883703 -6.503143 -4.719597 -4.719419 -4.718946 -1.001220 -0.950147 -0.940396 -0.893556 -0.732658 -0.666749 -0.606869 -0.573623 -0.532356 -0.516468 -0.486834 -0.410505 -0.406368 -0.396245 -0.387668 -0.366840 -0.360856 -0.345288 -0.337311 -0.319055 -0.313376 -0.309602 -0.301654 -0.294485 -0.291081 -0.268923 -0.256149 -0.249361 -0.070727 0.001202 0.009769 0.047367 0.069738 0.076125 0.086830 0.094740 0.104927 0.125530 0.130562 0.143120 0.166043 0.169748 0.176945 0.187319 0.195425 0.204728 0.215350 0.253240 0.259671 0.276099 0.294121 0.319051 0.334766 0.346855 0.371485 0.382732 0.419272 0.427905 0.446747 0.452549 0.471636 0.487012 0.520882 0.586530 0.609176 0.614989 0.664534 0.679589 0.712827 0.752975 0.761573 0.785857 0.793340 0.829565 0.847351 0.870549 0.906664 0.938600 0.958722 0.981782 1.007038 1.031298 1.079023 1.089980 1.108314 1.132504 1.134185 1.186970 1.227813 1.339035 1.346163 1.464593 1.542309 1.729370 4.589095 4.620520 4.667564 6.109010 22.449647 22.590858 22.623651 22.651168 41.373596 41.404219 41.462883 41.530270 166.447074 106.133791 29.117977 29.117663 29.117771 29.118800 15.961353 15.957691 15.956012 15.957447 15.610209 14.678090 14.676367 14.675323 2.495896 2.747610 2.697554 2.867664 1.546282 1.405841 2.138066 1.610267 1.509405 1.974556 1.603531 1.662869 1.544434 1.584342 1.284836 1.358184 1.830621 1.762911 1.824532 1.675818 1.439401 2.020565 1.431541 1.496505 2.243708 2.151248 2.329920 2.347502 3.272956 2.569142 2.458154 2.076142 1.971093 2.179290 1.220854 1.484068 1.618312 1.138716 1.365448 1.365502 1.109792 1.014109 1.182114 0.961707 1.278254 1.213959 1.221217 1.444100 1.448609 1.512479 1.410884 1.696401 1.530924 1.979486 2.341638 1.786854 2.184159 2.398441 2.680661 2.572643 2.266166 2.082073 2.162209 2.559515 2.510887 2.571503 2.331376 2.478098 2.707815 2.806544 2.749501 2.693979 2.712079 2.860276 3.053119 3.071504 2.931343 2.660953 3.123313 2.926375 2.955989 2.699219 2.926111 2.654349 2.587495 2.663904 2.701306 2.740312 2.885527 4.357818 3.139600 4.696146 4.763429 5.251420 11.462282 11.486568 11.503782 25.378857 57.414842 57.404399 57.382725 57.378439 105.857926 105.854286 105.851235 105.845506 431.304787 7.973282072923D+02 PT1038.700S Tue Jan 9 14:37:10 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 P O O O O C C C C H H H H H H H H H H H 1.423528 -0.562572 -0.680899 -0.688704 -0.595363 0.053315 -0.375360 -0.708760 -0.701251 0.226629 0.225859 0.200184 0.228375 0.255324 0.215442 0.235789 0.215404 0.220437 0.412747 0.399872 0.00000 -9.97525 -9.90519 -9.89579 -9.88370 -6.50314 -4.71960 -4.71942 -4.71895 -1.00122 -0.95015 -0.94040 -0.89356 -0.73266 -0.66675 -0.60687 -0.57362 -0.53236 -0.51647 -0.48683 -0.41050 -0.40637 -0.39624 -0.38767 -0.36684 -0.36086 -0.34529 -0.33731 -0.31906 -0.31338 -0.30960 -0.30165 -0.29448 -0.29108 -0.26892 -0.25615 -0.24936 -0.07073 0.00120 0.00977 0.04737 0.06974 0.07613 0.08683 0.09474 0.10493 0.12553 0.13056 0.14312 0.16604 0.16975 0.17694 0.18732 0.19543 0.20473 0.21535 0.25324 0.25967 0.27610 0.29412 0.31905 0.33477 0.34685 0.37148 0.38273 0.41927 0.42791 0.44675 0.45255 0.47164 0.48701 0.52088 0.58653 0.60918 0.61499 0.66453 0.67959 0.71283 0.75297 0.76157 0.78586 0.79334 0.82956 0.84735 0.87055 0.90666 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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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74226 1.22732 0.95361 1.02818 1.05589 0.19315 1.82856 1.82778 1.83213 0.16604 0.16618 0.16417 0.53790 0.53065 0.59116 0.32371 0.28929 0.16232 1.13245 0.85937 0.93632 0.96512 1.05366 1.16315 1.18050 0.35831 0.44407 0.48629 1.13238 0.85948 0.94058 0.95176 1.24005 1.15325 1.04357 0.54598 0.47714 0.31777 1.13239 0.85948 0.93958 0.95206 1.13353 1.11283 1.18367 0.41573 0.45911 0.48134 1.13276 0.85900 0.97164 1.00061 1.17769 1.19780 0.92942 0.49481 0.49403 0.33144 1.17457 0.81405 0.75423 0.53602 0.79654 0.76545 0.94045 0.02419 0.03140 0.09762 1.17430 0.81425 0.72800 0.60592 0.85907 0.89903 0.90321 0.09360 0.12925 0.13883 1.17423 0.81432 0.72684 0.69344 0.93741 0.89330 0.88894 0.23194 0.16549 0.15976 1.17424 0.81438 0.72444 0.69014 0.92582 0.90340 0.87919 0.22603 0.19040 0.15564 0.51632 0.27259 0.51068 0.27614 0.51071 0.29457 0.50825 0.27066 0.50709 0.23834 0.50737 0.28373 0.50849 0.25173 0.50977 0.27871 0.51071 0.27391 0.46675 0.12962 0.46869 0.13542 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 P O O O O C C C C H H H H H H H H H H H 1.379703 -0.579228 -0.661948 -0.669727 -0.589209 0.065474 -0.345448 -0.685683 -0.683670 0.211084 0.213184 0.194716 0.221088 0.254568 0.208900 0.239774 0.211514 0.215386 0.403629 0.395892 0.00000 -4.94523830e-01 -1.01197540e+00 -9.79032909e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2570 -2.5722 -2.4885 3.7932 -57.0760 -64.1035 -67.4282 -3.6630 -1.5533 -7.7880 5.7932 -1.2343 -4.5590 -3.6630 -1.5533 -7.7880 -4.5872 -47.5816 -75.7416 -13.2505 -30.6070 -9.5216 -7.8331 -18.3185 -25.2120 -14.7320 -1144.9751 -520.1819 -465.6971 -145.0296 0.1891 -102.3619 -123.7926 -68.0526 -138.9642 -298.4996 -267.6997 -151.7279 -63.2866 -23.7933 -32.4085 0 -800.5392321 4.173E-9 1.643E-5 4.3071204,-0.9176372,-3.3894832,-2.7233521,-1.1548161,-5.7902033 C01 [X(C4H11O4P1)] -0.4945238 -1.0119754 -0.9790329 @ 0.000019582 -0.000015305 -0.000029286 0.000016036 -0.000049383 -0.000033680 0.000027163 -0.000034183 -0.000015159 0.000005332 0.000026352 -0.000000151 -0.000025195 0.000015471 0.000058520 -0.000020351 0.000029807 0.000018948 -0.000008064 -0.000009052 -0.000003066 0.000003646 -0.000000685 0.000014688 -0.000000496 0.000015209 -0.000010364 -0.000002122 -0.000003634 0.000000881 0.000007284 0.000002981 -0.000007361 -0.000005259 0.000013803 0.000000157 0.000004352 -0.000003388 0.000000776 -0.000000774 -0.000005314 0.000004661 -0.000006567 0.000002347 0.000004991 -0.000001510 0.000003386 -0.000007440 0.000003165 0.000010334 -0.000002452 -0.000001912 0.000008170 -0.000009521 -0.000007732 0.000007748 0.000007522 -0.000006580 -0.000014663 0.000007337 143.014161 AuxInfo=1/0/N:9,8,7,6,3,4,5,2,1/E:(5,6)/CRV:7.1,9.4/rA:20P4OOOO1CCCCHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s7;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000237877 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C4H11O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 143.014161 0 1 AuxInfo=1/0/N:9,8,7,6,3,4,5,2,1/E:(5,6)/CRV:7.1,9.4/rA:20P4OOOO1CCCCHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s7;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6240.inp" -scrdir="/scratch/" chk=000237877-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 000237877 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 31 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000246 0.000063 0.122448 0.037798 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.813859e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 605.4197279080 120 272 120 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.014161 AuxInfo=1/0/N:9,8,7,6,3,4,5,2,1/E:(5,6)/CRV:7.1,9.4/rA:20P4OOOO1CCCCHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s7;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.706820 0.000000 1.710068 2.575774 0.000000 1.734858 2.639415 2.764175 0.000000 1.581450 2.875147 2.762774 2.780291 0.000000 2.804526 1.515382 4.042207 3.258050 3.575016 0.000000 3.880853 2.442383 4.895147 4.705197 4.384262 1.536209 0.000000 3.695548 2.454368 4.751571 3.489141 4.754759 1.531054 2.579199 0.000000 4.014043 3.025918 4.999170 5.222195 4.000417 2.576159 1.541717 3.953862 0.000000 2.775841 2.135932 4.323212 3.096933 3.132897 1.109760 2.178382 2.185561 2.752168 0.000000 4.243777 2.614762 4.907060 5.112680 4.981772 2.155311 1.107239 2.830096 2.189482 3.077148 0.000000 4.792899 3.396348 5.923974 5.385911 5.227310 2.146730 1.108745 2.744294 2.187881 2.565388 1.778370 0.000000 4.164938 2.710212 4.870835 4.089557 5.393102 2.178025 2.816546 1.104313 4.282694 3.102755 2.619138 3.042921 0.000000 3.487795 2.690145 4.532492 2.788516 4.642813 2.179144 3.525993 1.102850 4.751899 2.523867 3.808911 3.773067 1.794304 0.000000 4.616515 3.428151 5.803857 4.324914 5.483072 2.173669 2.864928 1.105880 4.257943 2.534069 3.252976 2.580129 1.791747 1.794467 0.000000 3.460435 2.706876 4.200849 4.922761 3.412747 2.848044 2.193728 4.302813 1.103561 3.076598 2.553248 3.109525 4.557612 4.957688 4.840449 0.000000 4.130335 3.480528 5.367171 5.220254 3.777242 2.852342 2.199695 4.255239 1.105927 2.577267 3.115058 2.551346 4.820768 4.940300 4.422371 1.783782 0.000000 5.060760 3.998255 5.900119 6.307749 5.010818 3.529844 2.193173 4.765071 1.104701 3.781011 2.531379 2.534543 4.954016 5.664422 4.955609 1.786841 1.786949 0.000000 2.297731 2.520335 0.992176 3.142775 3.584137 4.012326 4.787055 4.522532 5.098440 4.529035 4.591431 5.809170 4.422351 4.364498 5.617233 4.353211 5.635278 5.928443 0.000000 2.320313 3.532406 3.279490 0.991606 2.889127 4.078040 5.512011 4.344523 5.890722 3.709868 6.008999 6.154314 5.024178 3.583437 5.074970 5.573050 5.743892 6.991501 3.829533 0.000000 C4H11O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.014161 AuxInfo=1/0/N:9,8,7,6,3,4,5,2,1/E:(5,6)/CRV:7.1,9.4/rA:20P4OOOO1CCCCHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s7;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 1.8453834 0.9186825 0.7590526 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= 3240 NPrTT= 15797 LenC2= 3097 LenP2D= 10430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 5.32D-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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -800.044049840347 -800.179023169949 -0.134973329602 -800.090284778862 0.088738391087 -799.635136527623 0.455148251239 -799.635128940548 0.000007587075 -795.828908055137 3.806220885411 -799.881413945845 -4.052505890708 -800.240616108258 -0.359202162413 -800.518455452419 -0.277839344161 -800.530063003015 -0.011607550596 -800.538867612983 -0.008804609968 -800.539134541941 -0.000266928958 -800.539221703548 -0.000087161606 -800.539225342572 -0.000003639025 -800.539225564087 -0.000000221514 -800.539225598059 -0.000000033972 -800.539225602738 -0.000000004679 -800.539225603436 -0.000000000698 -800.539225603534 -0.000000000098 -800.539225603544 -0.000000000010 -800.539225604 20 7.973282497577e+02 -3.099267805711e+03 8.959806024416e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27395194. IVT= 63430 IEndB= 63430 NGot= 939524096 MDV= 913103237 LenX= 913103237 LenY= 913088396 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27388373. 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.14D-15 1.59D-09 XBig12= 9.42D+01 3.10D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.14D-15 1.59D-09 XBig12= 5.07D+01 1.99D+00. 60 vectors produced by pass 2 Test12= 5.14D-15 1.59D-09 XBig12= 1.26D-01 8.47D-02. 60 vectors produced by pass 3 Test12= 5.14D-15 1.59D-09 XBig12= 3.70D-05 7.24D-04. 32 vectors produced by pass 4 Test12= 5.14D-15 1.59D-09 XBig12= 2.27D-09 5.17D-06. 5 vectors produced by pass 5 Test12= 5.14D-15 1.59D-09 XBig12= 1.76D-13 6.55D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 277 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.230 -2.688 80.060 -1.508 2.008 71.779 129.606 -9.098 137.207 -3.519 13.461 134.338 (Enter /mnt/data/applications/G09/g09/l716.exe) PT499.900S Tue Jan 9 14:39:27 2018 -76.53460 -18.80828 -18.80542 -18.80456 -18.76047 -9.97526 -9.90519 -9.89579 -9.88370 -6.50314 -4.71959 -4.71941 -4.71894 -1.00122 -0.95014 -0.94040 -0.89355 -0.73266 -0.66675 -0.60687 -0.57362 -0.53235 -0.51647 -0.48683 -0.41051 -0.40637 -0.39624 -0.38767 -0.36684 -0.36085 -0.34529 -0.33731 -0.31905 -0.31338 -0.30960 -0.30165 -0.29448 -0.29107 -0.26892 -0.25615 -0.24936 -0.07072 0.00121 0.00979 0.04737 0.06973 0.07616 0.08684 0.09475 0.10493 0.12553 0.13056 0.14312 0.16605 0.16975 0.17694 0.18733 0.19543 0.20473 0.21535 0.25324 0.25966 0.27616 0.29414 0.31909 0.33477 0.34684 0.37154 0.38274 0.41931 0.42793 0.44679 0.45267 0.47164 0.48698 0.52083 0.58654 0.60918 0.61500 0.66453 0.67958 0.71284 0.75300 0.76160 0.78587 0.79336 0.82957 0.84735 0.87055 0.90666 0.93859 0.95873 0.98178 1.00703 1.03129 1.07901 1.08999 1.10832 1.13252 1.13418 1.18698 1.22782 1.33907 1.34617 1.46461 1.54231 1.72944 4.58911 4.62053 4.66756 6.10902 22.44964 22.59085 22.62365 22.65116 41.37360 41.40422 41.46288 41.53027 166.44708 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 P O O O O C C C C H H H H H H H H H H H 1.380157 -0.579373 -0.662070 -0.669768 -0.589318 0.065471 -0.345451 -0.685765 -0.683545 0.211089 0.213189 0.194726 0.221088 0.254570 0.208900 0.239734 0.211504 0.215366 0.403613 0.395880 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 P O O O O C C C C 1.380157 -0.579373 -0.258456 -0.273887 -0.589318 0.276561 0.062464 -0.001207 -0.016941 0.00000 -8.25838144e-01 1.23229050e+00 1.61960560e-01 8.82295347e+01 -2.68763360e+00 8.00599315e+01 -1.50823859e+00 2.00750763e+00 7.17793757e+01 -19.5631 -0.0001 0.0022 0.0023 5.8601 13.6127 18.2759 43.7712 86.0581 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.8596 43.7552 86.0151 115.4397 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