Gaussian 09 GINC-KIMIK2026 CBGUSER 000010801 EM64L-G09RevD.01 16-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 148.0725 0 1 AuxInfo=1/0/N:9,8,6,5,7,10,11,1,3,2,4/E:(6,7)(8,10)(9,11)/CRV:6.3,7.3,9.1,11.1/rA:23OOO1O1CCCCCC3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s1s3s7;s2s4s7;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-937.inp" -scrdir="/scratch/" chk=000010801.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 000010801 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 22 11 23 10 11 6 7 12 13 8 14 15 10 11 16 9 17 18 19 20 21 1.3593 0.981 1.3589 0.981 1.2236 1.2221 1.5353 1.5398 1.0974 1.0971 1.5314 1.0965 1.0965 1.5215 1.5196 1.0991 1.521 1.0965 1.0966 1.0943 1.0945 1.0946 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 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 A34 A35 A36 A37 A38 10 11 6 6 6 7 7 12 5 5 5 8 8 14 5 5 5 10 10 11 6 6 6 9 9 17 8 8 8 19 19 20 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 22 23 7 12 13 12 13 13 8 14 15 14 15 15 10 11 16 11 16 16 9 17 18 17 18 18 19 20 21 20 21 21 3 7 7 4 7 7 111.8545 111.8574 113.7349 108.6717 108.7935 109.6499 109.7272 105.9655 113.1661 109.6948 109.6853 108.6428 108.6379 106.8074 110.4673 111.3343 109.3133 114.599 105.3361 105.3827 113.5778 109.2997 109.3106 108.7355 108.8543 106.8432 110.3514 110.8595 110.8769 108.1879 108.1732 108.2954 122.5531 112.1464 125.2984 123.1139 110.7067 126.1683 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 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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 22 22 23 23 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 5 5 11 11 16 16 5 5 10 10 16 16 6 6 6 17 17 17 18 18 18 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 3 7 4 7 8 14 15 8 14 15 8 14 15 10 11 16 10 11 16 10 11 16 9 17 18 9 17 18 9 17 18 1 3 1 3 1 3 2 4 2 4 2 4 19 20 21 19 20 21 19 20 21 -0.0876 -179.5951 -0.517 -179.3686 178.111 56.6127 -60.4038 -59.4543 179.0473 62.0309 55.4869 -66.0114 176.9721 62.0634 -66.4558 177.527 -59.8308 171.65 55.6328 -175.8273 55.6535 -60.3637 178.6939 57.0825 -59.5339 -59.2177 179.1708 62.5544 56.6212 -64.9903 178.3934 57.8701 -121.6213 -175.4062 5.1024 -60.0612 120.4474 -59.4157 121.7758 174.3081 -4.5004 58.9901 -119.8184 179.9567 60.1146 -60.2083 -58.1178 -177.9599 61.7172 57.931 -61.9111 177.766 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|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-06 122 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3866 LenP2D= 13479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.21D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00235 0.00350 0.00427 0.00479 0.00489 0.02144 0.02205 0.03487 0.03530 0.03608 0.04100 0.04300 0.04426 0.04806 0.04867 0.04923 0.05485 0.05533 0.05548 0.05651 0.08209 0.08364 0.08451 0.12117 0.12263 0.12469 0.14649 0.15175 0.15935 0.15997 0.16027 0.16188 0.18802 0.20572 0.21780 0.21999 0.23105 0.23766 0.25703 0.25991 0.27649 0.29380 0.29552 0.30675 0.31363 0.31886 0.33393 0.33946 0.34058 0.34067 0.34113 0.34242 0.34288 0.34310 0.34368 0.35299 0.36365 0.50857 0.51277 0.53079 0.81517 0.93404 RFO step: Lambda=-6.26879408D-09. 1 2 0.00062832 0.00000026 0.00000019 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A34 A35 A36 A37 A38 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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.65006 1.88211 2.64188 1.88087 2.35629 2.35675 2.91887 2.94640 2.09150 2.09180 2.92131 2.08947 2.09454 2.88602 2.88908 2.09104 2.91687 2.09728 2.09584 2.08907 2.09003 2.09086 1.90599 1.91598 2.01304 1.91707 1.90464 1.88121 1.87000 1.87258 1.94995 1.91026 1.92473 1.90935 1.90391 1.86358 1.93810 1.96369 1.89533 1.93293 1.86507 1.86408 1.96564 1.91050 1.90498 1.91200 1.91086 1.85666 1.94531 1.93541 1.93860 1.88254 1.88174 1.87753 2.13741 1.92005 2.22460 2.13901 1.92396 2.21920 0.00394 -3.09030 0.06538 -3.12143 3.09137 0.97390 -1.07128 -1.06225 3.10347 1.05829 0.98607 -1.13140 3.10660 0.96182 -1.21592 3.00762 -1.18688 2.91857 0.85892 3.08588 0.90815 -1.15150 3.12687 0.99539 -1.03022 -1.03833 3.11338 1.08777 0.99434 -1.13714 3.12044 1.47957 -1.61170 -2.60863 0.58329 -0.58462 2.60730 -3.11533 -0.02156 0.98729 -2.20213 -1.03734 2.05643 3.13305 1.03545 -1.05138 -1.01950 -3.11711 1.07925 1.01029 -1.08731 3.10905 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 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 0.00000 0.00001 -0.00002 0.00001 -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 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00005 -0.00003 0.00001 -0.00003 0.00000 -0.00001 -0.00004 0.00003 0.00002 0.00004 -0.00004 -0.00002 0.00001 0.00005 -0.00003 -0.00010 0.00001 0.00007 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00006 -0.00001 0.00005 -0.00003 -0.00009 -0.00003 0.00007 0.00015 0.00036 0.00031 0.00030 0.00034 0.00029 0.00028 0.00032 0.00027 0.00027 -0.00026 -0.00017 -0.00026 -0.00024 -0.00015 -0.00024 -0.00021 -0.00013 -0.00022 0.00007 0.00009 0.00009 0.00012 0.00014 0.00014 0.00010 0.00012 0.00012 -0.00062 -0.00056 -0.00062 -0.00056 -0.00059 -0.00053 0.00024 0.00032 0.00026 0.00035 0.00027 0.00036 -0.00005 -0.00005 -0.00005 -0.00008 -0.00008 -0.00008 -0.00007 -0.00008 -0.00008 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00006 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00003 0.00003 0.00006 -0.00005 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00004 -0.00001 0.00004 -0.00006 0.00003 0.00003 0.00002 -0.00007 -0.00002 0.00057 0.00058 0.00061 0.00058 0.00059 0.00062 0.00056 0.00057 0.00060 0.00013 0.00010 0.00019 0.00013 0.00011 0.00020 0.00013 0.00010 0.00019 0.00036 0.00037 0.00037 0.00032 0.00033 0.00033 0.00031 0.00032 0.00032 0.00048 0.00046 0.00047 0.00046 0.00047 0.00046 -0.00025 -0.00019 -0.00026 -0.00020 -0.00032 -0.00027 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00002 -0.00006 -0.00002 0.00001 0.00000 0.00004 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00006 0.00008 -0.00005 -0.00001 -0.00003 -0.00001 0.00000 -0.00005 0.00000 0.00005 0.00005 -0.00002 -0.00004 0.00002 0.00003 -0.00006 -0.00007 0.00007 0.00002 0.00001 -0.00005 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00007 -0.00007 0.00002 -0.00002 0.00000 -0.00005 -0.00001 -0.00001 0.00012 0.00093 0.00090 0.00091 0.00092 0.00088 0.00090 0.00088 0.00085 0.00086 -0.00013 -0.00007 -0.00007 -0.00010 -0.00004 -0.00005 -0.00009 -0.00002 -0.00003 0.00043 0.00046 0.00046 0.00044 0.00047 0.00047 0.00041 0.00044 0.00044 -0.00014 -0.00009 -0.00015 -0.00010 -0.00012 -0.00008 -0.00001 0.00013 0.00000 0.00014 -0.00005 0.00009 -0.00005 -0.00006 -0.00006 -0.00011 -0.00011 -0.00012 -0.00011 -0.00012 -0.00012 2.65004 1.88211 2.64191 1.88086 2.35628 2.35673 2.91881 2.94637 2.09151 2.09180 2.92134 2.08947 2.09455 2.88603 2.88907 2.09105 2.91687 2.09728 2.09584 2.08906 2.09003 2.09086 1.90603 1.91592 2.01313 1.91702 1.90463 1.88118 1.86999 1.87257 1.94990 1.91026 1.92479 1.90940 1.90389 1.86355 1.93811 1.96372 1.89528 1.93285 1.86514 1.86411 1.96565 1.91045 1.90502 1.91200 1.91086 1.85666 1.94530 1.93541 1.93858 1.88255 1.88175 1.87754 2.13742 1.92011 2.22453 2.13904 1.92394 2.21919 0.00389 -3.09031 0.06537 -3.12131 3.09230 0.97480 -1.07037 -1.06133 3.10435 1.05918 0.98695 -1.13055 3.10746 0.96169 -1.21599 3.00754 -1.18699 2.91853 0.85887 3.08580 0.90813 -1.15153 3.12730 0.99585 -1.02976 -1.03789 3.11385 1.08824 0.99474 -1.13670 3.12088 1.47943 -1.61179 -2.60878 0.58319 -0.58475 2.60722 -3.11534 -0.02143 0.98729 -2.20199 -1.03739 2.05652 3.13300 1.03539 -1.05143 -1.01961 -3.11722 1.07913 1.01018 -1.08743 3.10893 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.002409 0.000628 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.577735e-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 R20 R21 R22 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 22 11 23 10 11 6 7 12 13 8 14 15 10 11 16 9 17 18 19 20 21 1.4024 0.996 1.398 0.9953 1.2469 1.2471 1.5446 1.5592 1.1068 1.1069 1.5459 1.1057 1.1084 1.5272 1.5288 1.1065 1.5435 1.1098 1.1091 1.1055 1.106 1.1064 -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 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 A34 A35 A36 A37 A38 10 11 6 6 6 7 7 12 5 5 5 8 8 14 5 5 5 10 10 11 6 6 6 9 9 17 8 8 8 19 19 20 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 22 23 7 12 13 12 13 13 8 14 15 14 15 15 10 11 16 11 16 16 9 17 18 17 18 18 19 20 21 20 21 21 3 7 7 4 7 7 109.205 109.7776 115.3388 109.84 109.1276 107.7853 107.1429 107.2907 111.7239 109.4496 110.2791 109.3975 109.0859 106.7755 111.0448 112.5113 108.5946 110.7486 106.8609 106.8042 112.6227 109.4636 109.1472 109.5496 109.4843 106.3789 111.458 110.8909 111.0733 107.8616 107.816 107.5746 122.4647 110.0107 127.4605 122.5565 110.2348 127.1506 -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 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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 22 22 23 23 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 5 5 11 11 16 16 5 5 10 10 16 16 6 6 6 17 17 17 18 18 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 3 7 4 7 8 14 15 8 14 15 8 14 15 10 11 16 10 11 16 10 11 16 9 17 18 9 17 18 9 17 18 1 3 1 3 1 3 2 4 2 4 2 4 19 20 21 19 20 21 19 20 0.2259 -177.0613 3.7462 -178.845 177.1224 55.8006 -61.38 -60.8623 177.8159 60.6353 56.4974 -64.8244 177.995 55.1081 -69.667 172.3237 -68.0034 167.2216 49.2123 176.8081 52.033 -65.9763 179.1562 57.0318 -59.0273 -59.4918 178.3838 62.3247 56.9713 -65.1531 178.7878 84.773 -92.3434 -149.4636 33.4201 -33.4964 149.3873 -178.4951 -1.2353 56.5675 -126.1728 -59.4349 117.8248 179.5108 59.327 -60.2394 -58.4133 -178.5972 61.8365 57.8854 -62.2984 -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|-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 0 0 0 148.0725 AuxInfo=1/0/N:9,8,6,5,7,10,11,1,3,2,4/E:(6,7)(8,10)(9,11)/CRV:6.3,7.3,9.1,11.1/rA:23OOO1O1CCCCCC3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s1s3s7;s2s4s7;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.756165 0.000000 2.266017 4.227163 0.000000 4.246281 2.270408 2.692348 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0.47868 0.42970 -0.03467 0.00854 0.04005 -0.09349 0.12459 -0.37763 -0.33772 0.08886 0.39892 -0.01118 -0.00581 0.00616 0.00468 -0.00241 0.00253 -0.00302 -0.01931 0.01656 0.01473 -0.00382 0.00037 0.00011 -0.00008 0.00008 -0.00066 0.00067 0.00157 0.00030 0.00028 0.00019 0.00005 0.00438 -0.00681 0.00433 -0.00692 -0.01874 0.01078 -0.01917 0.06001 -0.05105 -0.06158 -0.00181 0.01748 -0.05179 -0.00658 -0.02661 -0.04456 0.02364 -0.00098 -0.00277 0.01830 0.00903 0.03061 0.08669 -0.02783 -0.00320 0.01701 -0.00267 0.00751 0.00754 0.00323 0.01009 0.03357 -0.02266 -0.03357 0.90814 1.00831 -0.13549 0.39305 -0.16126 0.10692 -0.43548 -0.01075 -0.38702 -0.02791 -0.27977 -0.25599 -0.21928 -0.20453 0.62773 -0.17442 -0.04607 -0.29127 0.19440 -0.14131 -0.33377 -0.13123 -0.03176 0.07306 -0.16936 -0.28774 0.10979 0.15068 0.01476 0.02170 -0.52099 -0.15710 -0.31482 0.04700 0.08148 -0.19092 0.00053 0.21705 0.54673 -0.09018 -0.07080 -0.27313 0.06428 0.18531 -0.07475 0.03936 0.05890 0.06228 -0.34239 0.08558 0.33778 -0.86942 1.17612 -0.27865 0.64553 -0.40566 -0.21352 1.36731 -0.24085 -0.23981 0.12303 -0.43950 -0.06722 0.12328 0.02157 -0.38866 -0.23483 -0.16271 -0.01094 0.07791 -0.01302 0.40555 -0.52287 -0.01027 0.25173 0.20761 -0.17399 -0.26814 -0.02383 0.04992 -0.01366 -0.04245 -0.04142 0.03887 -0.00537 -0.01071 -0.00896 -0.00273 -0.00070 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13227 0.85946 0.94895 0.86961 1.26186 0.99843 1.22165 0.49723 0.18642 0.42966 1.13227 0.85945 0.94950 0.86945 1.26058 1.00140 1.21947 0.49530 0.18881 0.42902 1.13251 0.85914 0.97918 0.83831 1.01001 1.32059 1.05941 0.33087 0.43052 0.21515 1.13251 0.85914 0.97969 0.83668 1.01129 1.31844 1.06032 0.32895 0.43021 0.21462 1.17425 0.81420 0.72326 0.64316 0.81961 0.95541 0.90102 0.01393 0.21753 0.14814 1.17425 0.81422 0.72503 0.61147 0.86881 0.92851 0.88193 0.04414 0.20116 0.11446 1.17420 0.81400 0.72607 0.62219 0.91025 0.84768 0.91979 0.06992 0.06536 0.10799 1.17425 0.81427 0.72546 0.59448 0.86150 0.92566 0.88893 0.05845 0.19245 0.12163 1.17421 0.81434 0.72637 0.67272 0.90548 0.92575 0.89338 0.18960 0.23026 0.16580 1.17457 0.81392 0.80530 0.22332 0.75052 0.86888 0.84490 0.17824 0.12143 0.09511 1.17456 0.81394 0.80533 0.21905 0.75679 0.86314 0.84662 0.17685 0.12105 0.09721 0.51481 0.24444 0.51474 0.24356 0.51893 0.27094 0.51918 0.27073 0.50793 0.21216 0.51892 0.28323 0.51892 0.28222 0.51571 0.26504 0.51514 0.27052 0.51513 0.27121 0.47569 0.13930 0.47609 0.13942 -1.6262 0.1079 -2.7430 3.1907 -67.6063 -51.8884 -73.9643 0.6674 -6.7928 0.2922 -3.1199 12.5979 -9.4780 0.6674 -6.7928 0.2922 28.3369 -1.9027 -4.6665 31.1019 1.9184 -16.6014 -0.4115 0.2741 4.4124 0.5080 -1672.4229 -461.0409 -345.8917 3.1155 3.7387 11.0106 1.5953 9.3815 1.0592 -374.3406 -360.6502 -208.2626 0.4964 -1.4842 -0.5705 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0725 AuxInfo=1/0/N:9,8,6,5,7,10,11,1,3,2,4/E:(6,7)(8,10)(9,11)/CRV:6.3,7.3,9.1,11.1/rA:23OOO1O1CCCCCC3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s1s3s7;s2s4s7;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.882111 0.000000 2.323481 3.131232 0.000000 4.780643 2.320844 3.813851 0.000000 3.177088 3.792268 3.363290 2.913456 0.000000 3.910277 4.496919 3.353432 3.243216 1.544598 0.000000 2.400989 2.402140 2.490696 2.489101 1.559165 2.622618 0.000000 5.144755 5.932455 4.838933 4.378437 2.557958 1.545890 3.980125 0.000000 6.186269 6.917637 5.482613 5.289699 3.940640 2.570603 5.192076 1.543540 0.000000 1.402353 2.866343 1.246897 3.559937 2.544316 3.060929 1.527217 4.511012 5.469195 0.000000 3.677150 1.398021 2.941872 1.247141 2.567802 3.231782 1.528835 4.595199 5.632583 2.514769 0.000000 2.950802 4.557821 3.798876 3.980310 1.106777 2.184295 2.170288 2.811125 4.240815 2.828115 3.488795 0.000000 4.115352 4.011699 4.298044 2.725322 1.106932 2.175217 2.161880 2.765139 4.214206 3.476321 2.716647 1.782840 0.000000 4.474281 4.149632 3.386235 2.593840 2.178465 1.105698 2.842148 2.178926 2.809501 3.350461 2.889938 3.094666 2.535922 0.000000 3.493624 4.739885 2.805857 3.923601 2.191127 1.108383 2.898710 2.176885 2.785776 2.744561 3.674466 2.532482 3.098194 1.777222 0.000000 2.439308 2.620884 3.270960 3.140549 2.180752 3.545591 1.106533 4.737220 6.075441 2.130053 2.130705 2.414402 2.515034 3.868202 3.847477 0.000000 5.032654 6.458462 5.182501 5.144728 2.776135 2.182854 4.262198 1.109831 2.181904 4.700266 5.169551 2.571580 3.068639 3.094544 2.541817 4.850021 0.000000 5.766576 6.046181 5.512426 4.225314 2.786840 2.178191 4.238137 1.109072 2.180495 5.082232 4.653670 3.152685 2.533034 2.520833 3.090571 4.888564 1.776501 0.000000 7.100275 7.915470 6.555728 6.186196 4.755624 3.534918 6.121700 2.202965 1.105486 6.475160 6.592352 4.932631 4.890576 3.821081 3.806624 6.930534 2.530690 2.525976 0.000000 6.590292 6.739432 5.532903 4.960766 4.267925 2.830799 5.347280 2.196188 1.105995 5.671312 5.486486 4.807963 4.451798 2.618294 3.136394 6.311371 3.107257 2.546100 1.787554 0.000000 5.963224 7.121287 5.211397 5.774127 4.266987 2.840936 5.373859 2.198831 1.106436 5.338307 5.939799 4.452181 4.783282 3.183434 2.602483 6.288428 2.547400 3.107901 1.787393 1.785053 0.000000 0.995969 4.500493 2.401879 5.520423 4.002588 4.481190 3.273204 5.695914 6.565517 1.969121 4.425455 3.759640 5.006179 5.024726 3.846860 3.408546 5.560111 6.436158 7.492297 6.976718 6.181561 0.000000 4.854098 0.995316 3.844432 2.409530 4.530245 5.090606 3.278002 6.479279 7.365434 3.772947 1.971492 5.391929 4.616433 4.556137 5.397381 3.538877 7.116681 6.506847 8.356477 7.048535 7.625462 5.426629 0.000000 1.3772208 0.6612012 0.5274460 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3858 LenP2D= 13410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.62D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -573.776804125054 -573.884732437865 -0.107928312810 -573.934399298373 -0.049666860509 -573.435643765706 0.498755532667 -574.112827182372 -0.677183416666 -574.143614223726 -0.030787041354 -574.145682705868 -0.002068482142 -574.145730920961 -0.000048215093 -574.145737749432 -0.000006828471 -574.145617150032 0.000120599400 -574.145616856075 0.000000293957 -574.145617297707 -0.000000441632 -574.145617317280 -0.000000019574 -574.145617324896 -0.000000007616 -574.145617325943 -0.000000001046 -574.145617325996 -0.000000000053 -574.145617325999 -0.000000000003 -574.145617326 17 5.721608418563e+02 -2.636083310446e+03 8.443135754107e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.39809686e-01 4.24403915e-02 -1.07919095e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.011432503 -0.012030695 -0.030586409 -0.010200552 0.015772943 -0.028394291 0.014266277 -0.011540977 0.034407020 0.014345913 0.010286388 0.035333624 -0.012291954 0.000663664 -0.006245540 0.000792146 0.000438722 0.000079528 0.000877310 -0.003757082 -0.011033467 0.003208258 0.000040591 -0.004446664 -0.001521907 -0.000027338 0.002053338 -0.001063164 0.028792686 0.002223062 -0.002865294 -0.029398669 -0.002494560 0.001755644 -0.005220387 -0.002808285 0.002048635 0.005575836 -0.002433506 0.002204697 0.005203080 0.006219863 0.001740245 -0.006109839 0.005241383 -0.000468571 0.000611179 -0.009106630 -0.000927336 -0.005216451 -0.006687008 -0.000477555 0.006267558 -0.005519544 -0.007396623 0.000347097 -0.000423222 0.000389954 0.004768921 0.005850831 0.000070466 -0.005719105 0.004730602 0.003234148 -0.007682187 0.007145417 0.003711769 0.007934066 0.006894457 0.035333624 0.011023866 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -574.160891084187 -574.160908204173 -0.000017119986 -574.160908041725 0.000000162447 -574.160908276795 -0.000000235070 -574.160908310307 -0.000000033511 -574.160908313556 -0.000000003250 -574.160908313627 -0.000000000070 -574.160908313636 -0.000000000009 -574.160908314 8 5.715108509878e+02 -2.618437331590e+03 8.358729091842e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822620 -18.821155 -18.780501 -18.778742 -10.052250 -10.052114 -9.950428 -9.912132 -9.889728 -9.888017 -9.878093 -1.032078 -1.026253 -0.950309 -0.949139 -0.760016 -0.707058 -0.646987 -0.607311 -0.578184 -0.529298 -0.519006 -0.473639 -0.455657 -0.432395 -0.420018 -0.409973 -0.408201 -0.387010 -0.372062 -0.365078 -0.356751 -0.348580 -0.341689 -0.323230 -0.307179 -0.291766 -0.289985 -0.285463 -0.282301 -0.275539 -0.245193 -0.243642 -0.069165 -0.061022 0.024660 0.033640 0.083491 0.097328 0.107022 0.120176 0.124541 0.136322 0.141254 0.149368 0.160334 0.163254 0.177571 0.184430 0.191450 0.195503 0.205389 0.216475 0.223347 0.240698 0.243986 0.262866 0.277260 0.279189 0.295361 0.312436 0.318036 0.332861 0.346011 0.366891 0.367189 0.391538 0.396473 0.422787 0.433574 0.449636 0.459492 0.472086 0.487343 0.489574 0.498255 0.524347 0.581387 0.593074 0.604169 0.650968 0.667085 0.689737 0.716223 0.735291 0.755654 0.798160 0.821529 0.834869 0.847716 0.861982 0.883342 0.920166 0.956785 0.961324 0.991206 0.993697 1.030585 1.047392 1.073478 1.088409 1.117771 1.128119 1.151568 1.195425 1.218928 1.263592 1.344623 1.436307 1.577028 1.612628 1.711045 1.729761 22.348286 22.445617 22.526938 22.594927 22.631965 22.664002 22.676721 41.439206 41.455941 41.526808 41.536956 29.116011 29.115779 29.116898 29.116701 15.957186 15.957629 15.955204 15.957734 15.958926 15.957729 15.957670 2.483255 2.543892 2.853950 2.861914 1.488029 1.395503 1.463732 1.907888 1.560687 1.783003 1.248175 1.542602 1.542439 1.904723 2.157423 1.845927 1.220663 1.766182 1.305958 1.305600 1.661486 1.862004 2.005434 1.383494 1.184579 1.992405 1.626029 2.029401 1.426801 1.409373 2.416062 2.409345 2.350558 2.301724 1.574288 1.559776 1.114206 1.149756 1.419984 1.267961 2.126161 1.573833 1.591291 1.485121 1.805730 1.313636 1.049728 1.331044 1.199045 1.488803 1.414593 1.554808 1.449697 1.461281 1.495376 1.617771 1.538772 1.383237 1.299872 1.524519 1.908927 1.501069 1.509537 2.054527 1.857123 2.057274 2.159932 1.865362 2.075701 1.945663 2.552016 2.499373 2.919667 2.210509 2.602391 2.000176 2.624038 2.267187 2.642856 2.102889 2.352230 2.524845 2.388184 2.624311 2.864985 2.676006 2.904246 2.858183 2.686970 3.063696 3.010287 2.991502 2.933990 3.035885 2.956147 2.724563 2.521177 2.742421 3.025496 2.577819 2.683042 2.745996 2.608713 2.546543 2.806052 2.725888 2.899510 2.934083 4.777330 4.835627 5.209522 5.160398 57.404272 57.398139 57.413463 57.409029 57.395250 57.383065 57.372700 105.855273 105.852638 105.841506 105.840792 5.715108509878D+02 PT3589.500S 2017-04-16T23:57:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O C C C C C C C H H H H H H H H H H H H -0.405527 -0.405266 -0.175712 -0.171864 -0.410515 -0.363988 -0.257448 -0.357078 -0.697914 0.123807 0.125460 0.240747 0.241704 0.210129 0.210090 0.279907 0.197850 0.198864 0.219245 0.214342 0.213663 0.385008 0.384495 0.00000 -10.05211 -9.95043 -9.91213 -9.88973 -9.88802 -9.87809 -1.03208 -1.02625 -0.95031 -0.94914 -0.76002 -0.70706 -0.64699 -0.60731 -0.57818 -0.52930 -0.51901 -0.47364 -0.45566 -0.43240 -0.42002 -0.40997 -0.40820 -0.38701 -0.37206 -0.36508 -0.35675 -0.34858 -0.34169 -0.32323 -0.30718 -0.29177 -0.28998 -0.28546 -0.28230 -0.27554 -0.24519 -0.24364 -0.06916 -0.06102 0.02466 0.03364 0.08349 0.09733 0.10702 0.12018 0.12454 0.13632 0.14125 0.14937 0.16033 0.16325 0.17757 0.18443 0.19145 0.19550 0.20539 0.21647 0.22335 0.24070 0.24399 0.26287 0.27726 0.27919 0.29536 0.31244 0.31804 0.33286 0.34601 0.36689 0.36719 0.39154 0.39647 0.42279 0.43357 0.44964 0.45949 0.47209 0.48734 0.48957 0.49825 0.52435 0.58139 0.59307 0.60417 0.65097 0.66709 0.68974 0.71622 0.73529 0.75565 0.79816 0.82153 0.83487 0.84772 0.86198 0.88334 0.92017 0.95679 0.96132 0.99121 0.99370 1.03058 1.04739 1.07348 1.08841 1.11777 1.12812 1.15157 1.19542 1.21893 1.26359 1.34462 1.43631 1.57703 1.61263 1.71105 1.72976 22.34829 22.44562 22.52694 22.59493 22.63197 22.66400 22.67672 41.43921 41.45594 41.52681 41.53696 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 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2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13238 0.85935 0.95540 0.89063 1.24502 1.00911 1.18761 0.49326 0.22607 0.41487 1.13237 0.85935 0.95457 0.89046 1.05869 1.16083 1.22570 0.28638 0.37765 0.46328 1.13255 0.85912 0.97917 0.85047 1.03423 1.28513 1.05355 0.37160 0.44170 0.20640 1.13255 0.85914 0.97901 0.85038 1.22014 1.11304 1.04026 0.38244 0.27641 0.36097 1.17430 0.81419 0.72372 0.65497 0.81304 0.94087 0.89950 0.02094 0.20237 0.14991 1.17428 0.81425 0.72307 0.62582 0.85976 0.93097 0.87284 0.05341 0.20443 0.11082 1.17425 0.81400 0.72565 0.64193 0.91089 0.83274 0.91538 0.06139 0.05385 0.11896 1.17431 0.81429 0.72385 0.61162 0.85474 0.91741 0.87822 0.06721 0.18781 0.11858 1.17426 0.81436 0.72469 0.68650 0.90157 0.91785 0.88100 0.19950 0.23294 0.16483 1.17469 0.81390 0.80960 0.24233 0.72631 0.84074 0.84977 0.17600 0.11009 0.07545 1.17469 0.81394 0.80774 0.25234 0.78700 0.88786 0.74247 0.07032 0.13389 0.17034 0.51260 0.26545 0.51026 0.26310 0.51158 0.25136 0.51397 0.28549 0.50398 0.20792 0.51408 0.29678 0.51378 0.28647 0.51144 0.27338 0.51052 0.27332 0.51076 0.27883 0.47213 0.14702 0.47153 0.14554 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O C C C C C C C H H H H H H H H H H H H -0.413701 -0.409276 -0.213917 -0.214343 -0.393820 -0.369645 -0.249042 -0.348023 -0.697507 0.181133 0.159404 0.221952 0.226641 0.237062 0.200541 0.288104 0.189135 0.199751 0.215187 0.216162 0.210412 0.380851 0.382938 0.00000 1.81742724e-01 -4.03788649e-01 -6.40467223e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4619 -1.0263 -1.6279 1.9791 -62.2384 -61.6077 -68.9492 3.6541 0.3364 0.6332 2.0267 2.6574 -4.6841 3.6541 0.3364 0.6332 52.0683 -49.9779 12.2152 44.5393 9.1550 9.4781 10.4297 5.3347 8.6541 5.1800 -1824.3948 -613.6404 -322.3211 13.4486 120.4761 -33.6262 -2.3085 88.0214 -6.7843 -336.3314 -374.7441 -177.7609 17.6519 41.3060 5.3162 0 -574.1609083 9.734E-9 1.002E-5 1.5068279,1.9757101,-3.482538,2.7167614,0.2501048,0.470758 C01 [X(C7H12O4)] 0.1817427 -0.4037886 -0.6404672 @ -0.000005547 -0.000006234 0.000016756 0.000026665 -0.000011479 -0.000003026 -0.000007025 0.000010604 -0.000007445 0.000015835 -0.000023650 -0.000014177 0.000002441 -0.000000656 0.000014811 0.000012797 0.000002875 -0.000019884 0.000000015 -0.000006940 0.000002768 -0.000007589 0.000005772 0.000001349 -0.000001844 0.000014982 0.000002002 0.000002935 -0.000008134 0.000009005 -0.000025668 0.000023201 -0.000010638 -0.000006163 -0.000008072 0.000003696 0.000002051 -0.000006215 -0.000002024 0.000001585 0.000003906 -0.000000931 -0.000001119 0.000002141 0.000012580 -0.000004761 -0.000011056 -0.000008826 0.000001219 -0.000001884 0.000007472 -0.000000949 0.000000030 -0.000005288 0.000001230 0.000013147 0.000002054 0.000002854 0.000014284 -0.000002220 -0.000001046 0.000012926 0.000006140 -0.000006061 -0.000009510 0.000011212 -0.000001855 -0.000010038 -0.000015388 148.0725 AuxInfo=1/0/N:9,8,6,5,7,10,11,1,3,2,4/E:(6,7)(8,10)(9,11)/CRV:6.3,7.3,9.1,11.1/rA:23OOO1O1CCCCCC3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s1s3s7;s2s4s7;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000010801 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.0725 0 1 AuxInfo=1/0/N:9,8,6,5,7,10,11,1,3,2,4/E:(6,7)(8,10)(9,11)/CRV:6.3,7.3,9.1,11.1/rA:23OOO1O1CCCCCC3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s1s3s7;s2s4s7;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27182.inp" -scrdir="/scratch/" chk=000010801-Freq.chk nprocshared=12 mem=21GB #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 000010801 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000291 0.000082 0.102799 0.035800 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.475756e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 636.8926663735 134 312 134 43 43 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 23 23 23 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 0 0 0 148.0725 AuxInfo=1/0/N:9,8,6,5,7,10,11,1,3,2,4/E:(6,7)(8,10)(9,11)/CRV:6.3,7.3,9.1,11.1/rA:23OOO1O1CCCCCC3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s1s3s7;s2s4s7;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.882111 0.000000 2.323481 3.131232 0.000000 4.780643 2.320844 3.813852 0.000000 3.177087 3.792267 3.363289 2.913455 0.000000 3.910277 4.496919 3.353432 3.243217 1.544598 0.000000 2.400988 2.402139 2.490697 2.489102 1.559165 2.622618 0.000000 5.144754 5.932454 4.838933 4.378438 2.557959 1.545889 3.980125 0.000000 6.186269 6.917637 5.482613 5.289699 3.940640 2.570603 5.192076 1.543539 0.000000 1.402353 2.866342 1.246898 3.559938 2.544316 3.060930 1.527217 4.511013 5.469195 0.000000 3.677150 1.398020 2.941873 1.247141 2.567803 3.231783 1.528836 4.595199 5.632583 2.514769 0.000000 2.950802 4.557821 3.798876 3.980311 1.106777 2.184295 2.170289 2.811125 4.240815 2.828115 3.488795 0.000000 4.115352 4.011699 4.298044 2.725322 1.106933 2.175217 2.161880 2.765139 4.214206 3.476321 2.716647 1.782841 0.000000 4.474281 4.149631 3.386234 2.593839 2.178464 1.105698 2.842147 2.178926 2.809501 3.350461 2.889938 3.094666 2.535921 0.000000 3.493624 4.739885 2.805857 3.923602 2.191127 1.108383 2.898710 2.176884 2.785775 2.744562 3.674467 2.532482 3.098194 1.777222 0.000000 2.439308 2.620883 3.270960 3.140549 2.180753 3.545591 1.106532 4.737221 6.075441 2.130052 2.130705 2.414403 2.515035 3.868201 3.847478 0.000000 5.032654 6.458462 5.182501 5.144728 2.776135 2.182854 4.262198 1.109831 2.181904 4.700266 5.169551 2.571580 3.068640 3.094544 2.541817 4.850021 0.000000 5.766576 6.046181 5.512426 4.225314 2.786841 2.178192 4.238137 1.109073 2.180495 5.082233 4.653670 3.152685 2.533034 2.520834 3.090572 4.888564 1.776501 0.000000 7.100275 7.915469 6.555728 6.186196 4.755624 3.534918 6.121700 2.202965 1.105487 6.475161 6.592353 4.932631 4.890576 3.821082 3.806624 6.930535 2.530690 2.525976 0.000000 6.590291 6.739431 5.532903 4.960766 4.267925 2.830799 5.347280 2.196188 1.105994 5.671313 5.486487 4.807963 4.451798 2.618295 3.136394 6.311371 3.107257 2.546101 1.787554 0.000000 5.963224 7.121287 5.211397 5.774127 4.266987 2.840936 5.373859 2.198830 1.106436 5.338307 5.939800 4.452181 4.783282 3.183435 2.602483 6.288428 2.547400 3.107901 1.787393 1.785054 0.000000 0.995969 4.500493 2.401879 5.520423 4.002588 4.481190 3.273203 5.695914 6.565516 1.969121 4.425455 3.759640 5.006179 5.024725 3.846860 3.408546 5.560111 6.436158 7.492297 6.976718 6.181562 0.000000 4.854098 0.995316 3.844433 2.409531 4.530245 5.090607 3.278002 6.479280 7.365434 3.772947 1.971492 5.391930 4.616433 4.556137 5.397382 3.538876 7.116681 6.506848 8.356477 7.048536 7.625463 5.426629 0.000000 C7H12O4 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 0 0 0 148.0725 AuxInfo=1/0/N:9,8,6,5,7,10,11,1,3,2,4/E:(6,7)(8,10)(9,11)/CRV:6.3,7.3,9.1,11.1/rA:23OOO1O1CCCCCC3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s1s3s7;s2s4s7;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.3772208 0.6612013 0.5274460 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= 4095 NPrTT= 20770 LenC2= 3858 LenP2D= 13410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.62D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -573.806759055013 -573.910069759251 -0.103310704238 -573.967334814994 -0.057265055743 -573.385226937790 0.582107877204 -574.119850931995 -0.734623994206 -574.142385639289 -0.022534707293 -574.160817391732 -0.018431752444 -574.161133128716 -0.000315736984 -574.161141247446 -0.000008118730 -574.161146128145 -0.000004880698 -574.160857193535 0.000288934610 -574.160857116001 0.000000077534 -574.160857302707 -0.000000186706 -574.160857338653 -0.000000035946 -574.160857358319 -0.000000019666 -574.160857358561 -0.000000000242 -574.160857358597 -0.000000000036 -574.160857358602 -0.000000000005 -574.160857359 18 5.715111019739e+02 -2.618437733723e+03 8.358731080172e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42215755. IVT= 75100 IEndB= 75100 NGot= 2818572288 MDV= 2777586654 LenX= 2777586654 LenY= 2777568257 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2818571920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147471. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.43D-15 1.39D-09 XBig12= 8.98D+01 2.79D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.43D-15 1.39D-09 XBig12= 5.59D+01 1.45D+00. 69 vectors produced by pass 2 Test12= 5.43D-15 1.39D-09 XBig12= 1.77D-01 5.39D-02. 69 vectors produced by pass 3 Test12= 5.43D-15 1.39D-09 XBig12= 1.19D-04 1.20D-03. 38 vectors produced by pass 4 Test12= 5.43D-15 1.39D-09 XBig12= 8.87D-09 7.58D-06. 4 vectors produced by pass 5 Test12= 5.43D-15 1.39D-09 XBig12= 5.56D-13 8.47D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 318 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.670 -4.102 87.642 -1.567 -2.912 76.545 138.835 -19.700 149.490 -2.716 -12.093 144.223 (Enter /mnt/data/applications/G09/g09/l716.exe) PT580.800S 2017-04-16T23:58:49.000+02:00 -18.82262 -18.82115 -18.78050 -18.77875 -10.05225 -10.05210 -9.95042 -9.91212 -9.88972 -9.88801 -9.87809 -1.03208 -1.02625 -0.95031 -0.94914 -0.76001 -0.70706 -0.64698 -0.60731 -0.57818 -0.52930 -0.51900 -0.47364 -0.45565 -0.43239 -0.42002 -0.40997 -0.40820 -0.38701 -0.37206 -0.36507 -0.35675 -0.34858 -0.34168 -0.32323 -0.30718 -0.29177 -0.28998 -0.28546 -0.28230 -0.27554 -0.24519 -0.24365 -0.06916 -0.06102 0.02466 0.03364 0.08349 0.09734 0.10703 0.12018 0.12455 0.13632 0.14126 0.14937 0.16034 0.16325 0.17758 0.18444 0.19147 0.19550 0.20539 0.21648 0.22335 0.24072 0.24400 0.26289 0.27726 0.27919 0.29538 0.31246 0.31806 0.33302 0.34603 0.36690 0.36722 0.39156 0.39648 0.42279 0.43358 0.44965 0.45950 0.47209 0.48734 0.48957 0.49826 0.52437 0.58139 0.59310 0.60418 0.65097 0.66710 0.68975 0.71623 0.73530 0.75567 0.79823 0.82156 0.83488 0.84778 0.86199 0.88337 0.92018 0.95679 0.96133 0.99120 0.99371 1.03059 1.04738 1.07348 1.08841 1.11777 1.12814 1.15157 1.19544 1.21895 1.26359 1.34464 1.43631 1.57707 1.61261 1.71105 1.72975 22.34829 22.44562 22.52695 22.59494 22.63198 22.66401 22.67673 41.43920 41.45594 41.52681 41.53695 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 21 22 23 O O O O C C C C C C C H H H H H H H H H H H H -0.413688 -0.409342 -0.213900 -0.214433 -0.393738 -0.369666 -0.248938 -0.347877 -0.697580 0.181070 0.159545 0.221921 0.226612 0.237040 0.200539 0.288058 0.189106 0.199718 0.215190 0.216169 0.210414 0.380858 0.382920 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O C C C C C C C -0.032829 -0.026422 -0.213900 -0.214433 0.054795 0.067913 0.039120 0.040947 -0.055807 0.181070 0.159545 0.00000 -2.30479866e-01 4.52539612e-01 -5.90150480e-01 9.56698413e+01 -4.10161271e+00 8.76420287e+01 -1.56704576e+00 -2.91169359e+00 7.65448378e+01 -27.2957 -12.5356 -5.9597 -0.0009 -0.0006 -0.0005 18.6055 41.5730 53.8705 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 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|A|A|A|A|A|A|A|A|A 13.6893 39.9437 53.8288 64.6952 99.0170 125.4752 151.8552 213.3927 219.0576 250.3855 306.1247 374.6581 387.2401 488.3356 497.6833 576.1014 606.1502 637.2558 683.1231 720.1250 732.6116 772.4754 821.9050 872.8004 906.3592 949.2763 975.0616 1038.5097 1045.5020 1062.9821 1097.0471 1121.9989 1134.1159 1203.8470 1218.2284 1237.9188 1272.8590 1284.2312 1297.1487 1299.0262 1341.1521 1352.4620 1364.4475 1385.5398 1454.6498 1466.1075 1474.8621 1475.5533 1487.0010 1665.8228 1673.2302 2962.3033 2973.3441 2981.7587 2994.0417 3009.0692 3023.9295 3040.4708 3063.7445 3072.0867 3073.9693 3511.2991 3519.7950 4.3544 2.5357 3.0586 6.8127 3.9918 2.6425 6.2603 3.3170 1.2649 2.3684 5.0636 8.0959 2.9198 3.5955 3.0215 3.0811 1.3944 1.5238 3.7251 1.5021 2.2415 1.3345 3.7154 1.9624 1.8756 1.6138 3.1925 3.0585 2.4072 2.4738 1.9059 2.8631 1.5436 1.4382 1.3726 1.4345 1.4980 1.2069 1.2623 1.4238 1.4614 1.9622 1.5645 1.2176 1.0825 1.0707 1.0433 1.0679 1.0797 8.8070 9.2005 1.0589 1.0363 1.0630 1.0610 1.0967 1.0815 1.0999 1.1027 1.1005 1.1007 1.0640 1.0642 0.0005 0.0024 0.0052 0.0168 0.0231 0.0245 0.0851 0.0890 0.0358 0.0875 0.2796 0.6696 0.2580 0.5052 0.4409 0.6025 0.3018 0.3646 1.0242 0.4589 0.7088 0.4692 1.4787 0.8808 0.9078 0.8568 1.7883 1.9435 1.5503 1.6469 1.3515 2.1236 1.1697 1.2281 1.2002 1.2952 1.4299 1.1727 1.2514 1.4156 1.5488 2.1147 1.7161 1.3772 1.3495 1.3559 1.3372 1.3699 1.4067 14.3991 15.1765 5.4749 5.3977 5.5684 5.6038 5.8507 5.8269 5.9908 6.0986 6.1193 6.1280 7.7291 7.7679 0.7188 0.4361 0.4846 0.9354 0.5083 0.5644 1.1323 0.6274 0.4334 2.6986 5.0603 2.2879 0.2946 8.8268 21.3374 67.2838 125.9224 156.0449 10.4650 17.8670 9.1630 0.4578 3.3632 2.7546 4.3070 30.7675 9.0143 229.8112 254.6516 30.2737 18.3406 35.8860 3.1507 21.1512 2.5493 0.8715 4.8169 8.8295 21.3735 22.5252 10.5797 54.1146 5.0391 11.2526 7.5269 0.1032 12.4604 3.7044 14.8748 182.0879 233.0284 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