Gaussian 09 GINC-KIMIK2030 CBGUSER 000093144 EM64L-G09RevD.01 19-Jun-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 136.1064 0 1 AuxInfo=1/0/N:5,6,10,11,8,9,3,2,4,7,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:25OCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s4;s7;s8;s9s10;s2;s3;s3;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24437.inp" -scrdir="/scratch/" chk=000093144.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 000093144 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 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 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 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 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 R23 R24 R25 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 7 25 3 5 6 12 4 13 14 7 8 15 16 17 18 19 20 9 10 21 11 22 11 23 24 1.3625 0.9726 1.5412 1.5309 1.5307 1.097 1.5093 1.0985 1.0979 1.3865 1.387 1.0939 1.0942 1.0963 1.0962 1.0942 1.0951 1.3948 1.3949 1.0861 1.395 1.0868 1.3948 1.0861 1.0861 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 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 A39 A40 A41 A42 A43 7 3 3 3 5 5 6 2 2 2 4 4 13 3 3 7 2 2 2 15 15 16 2 2 2 18 18 19 1 1 4 4 4 10 7 7 11 8 8 11 9 9 10 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 25 5 6 12 6 12 12 4 13 14 13 14 14 7 8 8 15 16 17 16 17 17 18 19 20 19 20 20 4 9 9 10 21 21 11 22 22 11 23 23 10 24 24 109.0543 112.0263 109.7861 108.0451 109.6649 108.7999 108.4333 113.8452 109.679 109.2775 109.3899 109.6794 104.558 120.1577 118.6768 121.1655 112.9832 111.0627 109.6732 109.3336 106.652 106.8635 109.829 112.6731 111.2878 106.809 107.2337 108.7675 121.3304 119.2459 119.4236 119.4152 121.3964 119.1866 119.9973 120.7918 119.2109 119.9959 120.0112 119.9928 120.0024 120.0054 119.9921 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 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 D53 D54 D55 D56 D57 D58 D59 25 25 5 5 5 6 6 6 12 12 12 3 3 3 6 6 6 12 12 12 3 3 3 5 5 5 12 12 12 2 2 13 13 14 14 3 3 8 8 3 3 7 7 1 1 4 4 4 4 21 21 7 7 22 22 8 8 23 23 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 4 9 4 13 14 4 13 14 4 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 7 8 7 8 7 8 1 9 1 9 10 21 10 21 11 22 11 22 11 23 11 23 10 24 10 24 9 24 9 24 -179.7286 0.3146 -56.2737 -179.2006 66.7268 65.8217 -57.1052 -171.1778 -176.1033 60.9698 -53.1029 66.7417 -56.5362 -174.4293 -55.4229 -178.7008 63.4061 -173.8711 62.851 -55.0421 170.4359 -70.6304 51.848 -66.0729 52.8607 175.3391 52.6021 171.5358 -65.9858 89.9945 -89.9678 -146.9207 33.117 -32.7862 147.2515 0.0817 -179.9616 -179.957 -0.0003 179.9679 -0.5199 0.006 179.5182 179.9552 -0.0404 -0.0024 -179.998 -0.0092 179.8997 -179.5322 0.3767 -0.0008 -179.9757 179.9949 0.02 0.0066 179.9815 -179.9023 0.0726 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|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-06 137 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4325 LenP2D= 15389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.78D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00355 0.00361 0.00882 0.01623 0.01982 0.02156 0.02157 0.02157 0.02160 0.02179 0.02212 0.02255 0.02447 0.03546 0.04596 0.04894 0.04997 0.05287 0.05466 0.05514 0.05573 0.05599 0.09591 0.13089 0.15253 0.15638 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16022 0.16033 0.16244 0.17386 0.18718 0.21615 0.22000 0.22539 0.23100 0.25087 0.26386 0.29254 0.29472 0.29785 0.32836 0.33637 0.33939 0.34040 0.34096 0.34127 0.34238 0.34340 0.34440 0.34554 0.35168 0.35235 0.35294 0.35349 0.42115 0.43007 0.43871 0.46039 0.47648 0.47681 0.51249 0.52699 RFO step: Lambda=-2.23595732D-07. 1 2 0.00090718 0.00000085 0.00000078 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A39 A40 A41 A42 A43 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 D53 D54 D55 D56 D57 D58 D59 2.66964 1.86947 2.96217 2.92286 2.92349 2.09999 2.87451 2.09411 2.08772 2.68917 2.67887 2.08987 2.08688 2.09070 2.09018 2.08929 2.09193 2.67457 2.67188 2.07217 2.66822 2.07615 2.66943 2.06932 2.07018 1.92696 1.95931 1.96469 1.83943 1.93324 1.88230 1.87876 2.01658 1.88090 1.88309 1.90006 1.90181 1.87676 2.11792 2.12473 2.04039 1.93087 1.94152 1.93205 1.87724 1.88376 1.89646 1.92933 1.93697 1.94580 1.88002 1.88309 1.88630 2.04241 2.11643 2.12426 2.13379 2.06339 2.08595 2.09231 2.09525 2.09562 2.08609 2.09704 2.10003 2.08938 2.08986 2.10393 3.11194 -0.01625 -1.03542 3.11902 1.09727 1.16025 -0.96849 -2.99025 -3.07990 1.07455 -0.94721 1.14589 -0.93949 -3.04990 -1.06680 3.13101 1.02060 -3.11859 1.07921 -1.03120 3.05120 -1.14709 0.95667 -1.02227 1.06263 -3.11680 1.03169 3.11658 -1.06285 1.68204 -1.47888 -2.48269 0.63958 -0.44063 2.68164 0.01045 3.13857 -3.11271 0.01541 -3.14123 -0.01084 -0.01814 3.11224 3.12450 -0.01230 -0.00306 -3.13986 0.00840 -3.14089 -3.12184 0.01205 -0.00736 -3.14146 3.12944 -0.00466 0.00479 3.13883 -3.12909 0.00495 0.00005 -0.00003 0.00009 -0.00003 -0.00004 -0.00005 -0.00004 0.00005 0.00004 -0.00010 -0.00003 -0.00003 -0.00001 0.00008 0.00006 -0.00002 0.00000 0.00004 0.00006 -0.00002 0.00004 0.00001 0.00002 0.00002 -0.00001 -0.00007 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00007 0.00007 0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00005 0.00006 -0.00001 -0.00002 0.00005 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00005 -0.00005 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 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 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00001 0.00003 -0.00004 0.00006 0.00000 0.00005 -0.00007 -0.00001 -0.00004 -0.00001 0.00003 0.00002 -0.00002 -0.00002 0.00010 0.00009 -0.00003 0.00006 0.00000 -0.00001 0.00002 0.00000 0.00005 -0.00006 -0.00017 0.00005 0.00001 0.00007 0.00012 0.00003 -0.00009 0.00003 0.00000 0.00018 -0.00017 -0.00001 -0.00010 0.00011 0.00010 0.00007 -0.00005 0.00009 -0.00008 -0.00013 -0.00002 0.00014 0.00005 -0.00011 -0.00007 0.00000 0.00012 -0.00003 -0.00009 -0.00006 0.00012 -0.00006 0.00005 0.00007 -0.00013 0.00003 0.00002 -0.00004 -0.00004 0.00006 -0.00002 -0.00025 -0.00029 -0.00034 -0.00029 -0.00006 -0.00051 -0.00046 -0.00023 -0.00043 -0.00038 -0.00014 0.00014 -0.00008 0.00007 0.00041 0.00018 0.00034 0.00021 -0.00001 0.00014 -0.00029 -0.00035 -0.00022 -0.00049 -0.00055 -0.00042 -0.00033 -0.00039 -0.00025 -0.00027 -0.00002 -0.00037 -0.00012 -0.00048 -0.00022 0.00002 0.00006 -0.00022 -0.00018 -0.00006 -0.00001 0.00019 0.00023 0.00010 0.00008 0.00006 0.00003 -0.00006 0.00003 -0.00011 -0.00002 0.00008 -0.00005 0.00010 -0.00002 -0.00007 0.00005 -0.00017 -0.00005 0.00010 -0.00006 0.00030 -0.00012 -0.00022 -0.00015 -0.00024 0.00014 0.00010 -0.00025 -0.00012 -0.00010 -0.00003 0.00022 0.00018 -0.00005 0.00001 0.00000 0.00008 -0.00005 0.00007 0.00003 0.00006 0.00005 -0.00003 -0.00058 0.00013 -0.00003 -0.00018 0.00018 0.00000 -0.00013 0.00006 0.00000 -0.00002 0.00012 -0.00006 -0.00012 0.00004 -0.00028 0.00023 -0.00001 0.00001 0.00015 0.00011 -0.00006 -0.00021 0.00015 -0.00005 0.00008 -0.00008 -0.00015 0.00004 0.00003 -0.00007 0.00004 -0.00023 0.00032 -0.00009 -0.00012 0.00029 -0.00017 0.00008 -0.00011 0.00003 0.00000 0.00001 -0.00001 -0.00277 -0.00249 0.00145 0.00124 0.00140 0.00177 0.00156 0.00172 0.00149 0.00129 0.00144 -0.00019 -0.00034 -0.00018 -0.00039 -0.00054 -0.00038 -0.00034 -0.00048 -0.00033 -0.00122 -0.00125 -0.00119 -0.00093 -0.00096 -0.00089 -0.00090 -0.00094 -0.00087 -0.00008 -0.00070 0.00007 -0.00056 -0.00005 -0.00068 -0.00009 -0.00038 0.00051 0.00023 0.00029 0.00042 -0.00031 -0.00018 -0.00027 -0.00011 0.00003 0.00019 0.00014 0.00010 0.00000 -0.00003 -0.00021 0.00023 -0.00036 0.00007 0.00013 -0.00031 0.00016 -0.00028 0.00011 -0.00010 0.00032 -0.00011 -0.00019 -0.00019 -0.00017 0.00014 0.00015 -0.00031 -0.00012 -0.00014 -0.00004 0.00025 0.00020 -0.00007 -0.00001 0.00010 0.00017 -0.00009 0.00013 0.00003 0.00005 0.00007 -0.00003 -0.00053 0.00007 -0.00020 -0.00013 0.00019 0.00007 -0.00001 0.00010 -0.00009 0.00001 0.00012 0.00012 -0.00030 0.00003 -0.00038 0.00034 0.00009 0.00008 0.00010 0.00020 -0.00014 -0.00034 0.00013 0.00009 0.00013 -0.00019 -0.00022 0.00004 0.00015 -0.00010 -0.00005 -0.00029 0.00044 -0.00015 -0.00007 0.00036 -0.00030 0.00011 -0.00010 -0.00002 -0.00004 0.00007 -0.00003 -0.00302 -0.00278 0.00111 0.00095 0.00134 0.00126 0.00110 0.00149 0.00107 0.00091 0.00130 -0.00005 -0.00042 -0.00011 0.00001 -0.00035 -0.00004 -0.00013 -0.00049 -0.00018 -0.00151 -0.00160 -0.00140 -0.00142 -0.00151 -0.00132 -0.00123 -0.00133 -0.00113 -0.00035 -0.00072 -0.00031 -0.00067 -0.00053 -0.00090 -0.00007 -0.00032 0.00028 0.00004 0.00024 0.00041 -0.00012 0.00005 -0.00017 -0.00003 0.00008 0.00022 0.00007 0.00014 -0.00011 -0.00004 -0.00013 0.00018 -0.00026 0.00005 0.00005 -0.00026 -0.00001 -0.00032 2.66976 1.86937 2.96249 2.92275 2.92330 2.09979 2.87433 2.09425 2.08787 2.68886 2.67875 2.08973 2.08685 2.09095 2.09038 2.08923 2.09191 2.67466 2.67205 2.07208 2.66835 2.07618 2.66948 2.06939 2.07015 1.92644 1.95938 1.96449 1.83929 1.93342 1.88237 1.87876 2.01668 1.88081 1.88310 1.90018 1.90192 1.87646 2.11795 2.12435 2.04073 1.93096 1.94160 1.93215 1.87744 1.88361 1.89612 1.92946 1.93706 1.94593 1.87983 1.88288 1.88634 2.04256 2.11633 2.12421 2.13350 2.06383 2.08580 2.09224 2.09561 2.09532 2.08620 2.09695 2.10001 2.08934 2.08992 2.10390 3.10892 -0.01903 -1.03431 3.11998 1.09860 1.16151 -0.96739 -2.98876 -3.07883 1.07546 -0.94592 1.14585 -0.93990 -3.05000 -1.06678 3.13065 1.02055 -3.11872 1.07872 -1.03138 3.04969 -1.14869 0.95527 -1.02369 1.06111 -3.11812 1.03045 3.11525 -1.06397 1.68168 -1.47960 -2.48300 0.63890 -0.44116 2.68074 0.01038 3.13826 -3.11243 0.01545 -3.14099 -0.01043 -0.01826 3.11230 3.12433 -0.01234 -0.00297 -3.13964 0.00847 -3.14076 -3.12195 0.01200 -0.00749 -3.14128 3.12918 -0.00462 0.00484 3.13857 -3.12910 0.00463 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000027 0.004531 0.000907 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.110307e-07 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 R23 R24 R25 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 7 25 3 5 6 12 4 13 14 7 8 15 16 17 18 19 20 9 10 21 11 22 11 23 24 1.4127 0.9893 1.5675 1.5467 1.547 1.1113 1.5211 1.1082 1.1048 1.4231 1.4176 1.1059 1.1043 1.1064 1.1061 1.1056 1.107 1.4153 1.4139 1.0965 1.412 1.0987 1.4126 1.095 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A39 A40 A41 A42 A43 7 3 3 3 5 5 6 2 2 2 4 4 13 3 3 7 2 2 2 15 15 16 2 2 2 18 18 19 1 1 4 4 4 10 7 7 11 8 8 11 9 9 10 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 25 5 6 12 6 12 12 4 13 14 13 14 14 7 8 8 15 16 17 16 17 17 18 19 20 19 20 20 4 9 9 10 21 21 11 22 22 11 23 23 10 24 24 110.407 112.2604 112.5683 105.3914 110.7662 107.8476 107.6452 115.5414 107.7675 107.893 108.8653 108.9656 107.5305 121.3477 121.7378 116.9058 110.6305 111.2409 110.6985 107.5579 107.9314 108.6592 110.5423 110.9801 111.4863 107.7171 107.8933 108.0768 117.0215 121.2626 121.7113 122.2573 118.2235 119.5162 119.8806 120.0487 120.0701 119.5241 120.1517 120.3226 119.7125 119.7399 120.5462 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 D52 D53 D54 D55 D56 D57 D58 25 25 5 5 5 6 6 6 12 12 12 3 3 3 6 6 6 12 12 12 3 3 3 5 5 5 12 12 12 2 2 13 13 14 14 3 3 8 8 3 3 7 7 1 1 4 4 4 4 21 21 7 7 22 22 8 8 23 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 9 4 13 14 4 13 14 4 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 7 8 7 8 7 8 1 9 1 9 10 21 10 21 11 22 11 22 11 23 11 23 10 24 10 24 9 24 9 178.3011 -0.9308 -59.3254 178.7069 62.8687 66.4774 -55.4903 -171.3285 -176.4654 61.5669 -54.2713 65.6548 -53.8286 -174.7463 -61.123 179.3935 58.4758 -178.6821 61.8344 -59.0833 174.8209 -65.7234 54.8131 -58.5717 60.884 -178.5795 59.1112 178.5669 -60.8966 96.3735 -84.7335 -142.2478 36.6451 -25.2465 153.6464 0.5989 179.8271 -178.3453 0.8829 -179.9792 -0.6213 -1.0395 178.3185 179.0204 -0.705 -0.1752 -179.9007 0.4814 -179.9598 -178.8685 0.6903 -0.4215 -179.9925 179.3039 -0.2672 0.2742 179.8417 -179.2838 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 136.1064 AuxInfo=1/0/N:5,6,10,11,8,9,3,2,4,7,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:25OCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s4;s7;s8;s9s10;s2;s3;s3;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.532490 0.000000 2.856725 1.541199 0.000000 2.396569 2.556154 1.509273 0.000000 3.068866 1.530871 2.547263 3.028591 0.000000 4.657345 1.530717 2.513080 3.078599 2.502761 0.000000 1.362506 3.380344 2.510583 1.386539 3.248735 4.130513 0.000000 3.665724 3.360705 2.492158 1.387023 4.019181 3.255736 2.415955 0.000000 2.378854 4.606316 3.789297 2.401714 4.361611 5.087598 1.394829 2.789708 0.000000 4.152226 4.592035 3.777195 2.402081 4.962319 4.407177 2.789800 1.394890 2.416061 0.000000 3.653983 5.103732 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1.36450 0.27523 -0.00841 0.19741 0.25934 -0.10562 -0.03870 0.00203 -0.22002 0.06428 0.13159 0.15372 0.19908 0.75683 0.03060 -0.17417 0.15446 0.05859 -0.11381 0.43360 -0.45449 0.45530 -0.55759 0.10721 -0.10296 0.28638 0.19732 -0.35373 0.32123 0.18723 0.03110 -0.04962 -0.09253 -0.04504 -0.18866 0.06495 0.02864 -0.13201 0.18302 -0.06649 -0.02247 -0.56120 0.05895 -0.03497 0.06271 0.04195 -0.22916 -0.24982 0.09584 0.20089 -0.38229 -0.19521 -0.03973 -0.41201 -0.21254 0.63299 0.22290 -0.48395 0.67347 1.47676 -0.48884 0.16601 0.56013 -0.70568 -0.72526 0.24196 0.07712 0.24092 -0.33693 0.40770 -0.35385 -0.11595 -0.32109 0.55165 0.16983 -0.11786 0.43675 -0.07992 -0.02514 0.28929 0.14219 0.40794 0.12764 0.45386 -0.00975 0.01368 0.04159 0.02739 0.01627 -0.04655 -0.01687 0.05414 -0.05264 -0.02834 0.00289 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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|24 H 1S|2S|25 H 1S|2S 1.13222 0.85949 0.94438 0.88654 1.20486 0.99446 1.29000 0.41003 0.20359 0.49416 1.17434 0.81418 0.73018 0.52421 0.88736 0.86103 0.86799 0.13162 -0.00077 0.04263 1.17423 0.81414 0.72136 0.67858 0.86001 0.94250 0.89087 0.07520 0.26666 0.15757 1.17429 0.81394 0.75393 0.34327 0.89931 0.91846 0.81394 -0.06839 -0.16908 0.15326 1.17422 0.81429 0.72608 0.68716 0.92149 0.90646 0.89516 0.20640 0.18961 0.18855 1.17423 0.81429 0.72670 0.68249 0.92533 0.88190 0.91346 0.23625 0.14651 0.22213 1.17433 0.81384 0.77315 0.29516 0.91741 0.81867 0.84640 0.02610 0.00816 0.16776 1.17435 0.81400 0.75476 0.51545 0.90870 0.93441 0.79305 0.09668 0.14676 0.23072 1.17428 0.81407 0.74465 0.52645 0.89671 0.93371 0.82938 0.10048 0.17193 0.25091 1.17434 0.81414 0.75100 0.51357 0.90196 0.93376 0.80093 0.05078 0.12236 0.21276 1.17438 0.81412 0.75545 0.50676 0.91675 0.91535 0.79272 0.15472 -0.03152 0.21991 0.52264 0.26748 0.51853 0.27437 0.51644 0.24889 0.51595 0.26504 0.51443 0.25036 0.51633 0.27853 0.51598 0.26874 0.51534 0.25001 0.51712 0.27694 0.52078 0.22857 0.51964 0.26516 0.52101 0.24953 0.52058 0.25038 0.49286 0.15246 -0.9191 0.7173 0.5067 1.2712 -63.2447 -59.7242 -69.6213 -4.0475 -3.3319 2.5948 0.9520 4.4726 -5.4246 -4.0475 -3.3319 2.5948 -30.2539 20.0183 -8.6798 -26.4082 5.0656 5.7086 -2.7594 1.2259 0.1197 -0.4004 -1417.2320 -588.4845 -268.5912 13.0781 -36.2844 -19.4371 15.2297 -4.9821 -4.9879 -340.2991 -291.8292 -163.9935 -3.4683 -12.9861 -1.2266 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:5,6,10,11,8,9,3,2,4,7,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:25OCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s4;s7;s8;s9s10;s2;s3;s3;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.669958 0.000000 2.856535 1.567511 0.000000 2.418172 2.612857 1.521123 0.000000 3.320146 1.546710 2.585783 3.133724 0.000000 4.865102 1.547045 2.590714 3.208657 2.546064 0.000000 1.412715 3.533640 2.567314 1.423050 3.483088 4.352864 0.000000 3.699579 3.435136 2.567490 1.417596 4.117865 3.400757 2.420830 0.000000 2.464581 4.778999 3.875207 2.479021 4.617458 5.347676 1.415319 2.809203 0.000000 4.229527 4.706275 3.877096 2.479557 5.117337 4.598749 2.817234 1.413898 2.442593 0.000000 3.747900 5.260675 4.387911 2.866796 5.324468 5.448673 2.447023 2.441932 1.411960 1.412603 0.000000 4.303742 1.111265 2.148639 3.508392 2.163515 2.161133 4.401492 4.371769 5.728307 5.705360 6.277960 0.000000 3.804002 2.178354 1.108154 2.152186 3.520099 2.773674 3.384524 2.723191 4.572264 4.104476 4.859992 2.455112 0.000000 2.426985 2.177553 1.104774 2.150968 2.827737 3.516960 2.671817 3.420201 4.069500 4.601796 4.858676 2.405407 1.784953 0.000000 3.112084 2.195614 2.887827 2.862107 1.105910 2.809318 3.008039 3.686376 3.896997 4.446138 4.532339 3.092514 3.876083 3.278004 0.000000 2.819705 2.202158 2.802859 3.401794 1.104331 3.515146 3.427588 4.623081 4.632280 5.582944 5.583941 2.526392 3.809253 2.599316 1.783097 0.000000 4.363717 2.196810 3.546049 4.173423 1.106351 2.789187 4.556363 5.023763 5.616757 6.004683 6.260191 2.501177 4.354292 3.805567 1.788978 1.795924 0.000000 5.640615 2.194909 3.548132 4.230142 2.787523 1.106074 5.258071 4.448609 6.237608 5.565229 6.368083 2.496013 3.768005 4.345877 3.153025 3.804219 2.573078 0.000000 4.771269 2.200119 2.899408 2.954337 2.812633 1.105607 4.015230 2.842966 4.768778 3.824995 4.688190 3.093553 3.198512 3.911213 2.623229 3.830063 3.154109 1.786073 0.000000 5.458980 2.207568 2.821576 3.534001 3.519329 1.106999 4.856824 3.495463 5.841850 4.759973 5.801167 2.522408 2.548147 3.786419 3.832776 4.378731 3.806314 1.789202 1.790907 0.000000 4.576804 3.441537 2.755880 2.163847 4.432518 3.048642 3.413513 1.096546 3.905601 2.174670 3.433748 4.255881 2.532762 3.751554 4.167321 5.071137 5.216403 4.092282 2.597045 2.831141 0.000000 2.710802 5.605659 4.749979 3.469204 5.225853 6.289162 2.183438 3.907805 1.098653 3.439699 2.180645 6.513003 5.515551 4.763536 4.484836 5.074824 6.189309 7.119640 5.726253 6.854205 5.004150 0.000000 5.324329 5.489624 4.747212 3.464854 5.993267 5.122025 3.912201 2.180270 3.437909 1.095036 2.180932 6.471484 4.810204 5.554487 5.313113 6.556460 6.802501 6.041366 4.278578 5.147743 2.504197 4.348784 0.000000 4.634891 6.323002 5.483378 3.962269 6.304714 6.438784 3.438543 3.439978 2.174478 2.183698 1.095494 7.355827 5.935526 5.931797 5.438808 6.555714 7.199123 7.319121 5.603906 6.790820 4.345307 2.505889 2.522224 0.000000 0.989282 4.605422 3.841868 3.255254 4.069377 5.770118 1.987227 4.405316 2.508192 4.680628 3.911480 5.238940 4.771332 3.380893 3.743322 3.485017 5.043812 6.507594 5.595437 6.406467 5.367767 2.327000 5.761244 4.624599 0.000000 1.6764580 0.8415040 0.6484117 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4308 LenP2D= 15234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 7.29D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -463.774383370404 -463.858445230799 -0.084061860396 -464.039850561866 -0.181405331067 -464.042450971656 -0.002600409790 -464.048467141193 -0.006016169536 -464.048824088153 -0.000356946960 -464.048834811388 -0.000010723235 -464.048836122432 -0.000001311044 -464.048830080465 0.000006041967 -464.048830418460 -0.000000337995 -464.048830383966 0.000000034494 -464.048830485041 -0.000000101075 -464.048830488322 -0.000000003281 -464.048830488462 -0.000000000140 -464.048830488503 -0.000000000040 -464.048830488503 0.000000000000 -464.048830489 16 4.623326522128e+02 -2.318240878008e+03 7.727606353765e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.61599224e-01 2.82197703e-01 1.99344957e-01 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 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025536050 0.019007210 -0.011530368 -0.009440368 -0.004982423 0.005965883 0.000529839 0.008119437 -0.010212804 0.038408484 -0.001990841 -0.018777487 0.011615156 0.005439017 0.001320826 0.010136947 -0.003481732 0.002941827 -0.023191958 -0.009739115 0.009375940 -0.012438679 -0.008257310 0.003333616 -0.012338683 0.000413382 0.005475040 -0.007573515 -0.015261499 0.002309526 -0.009724309 -0.000086479 0.004400182 0.006047299 0.001621890 -0.004535578 0.001475315 -0.006919170 -0.001578627 0.000600010 0.007385323 -0.000250206 -0.007051920 -0.001320759 0.000573836 -0.003379735 0.005654390 -0.001791819 0.006205728 -0.001062060 0.005280595 0.005896777 -0.001580867 0.004625537 -0.006714136 0.000136392 0.001758454 -0.000500921 -0.006158285 -0.004558557 0.005369625 -0.002388632 -0.003021699 -0.003744085 0.007736605 0.002115622 -0.003305659 -0.005736374 0.000789634 -0.005982938 0.000008877 0.002480811 -0.006434324 0.013443021 0.003509818 0.038408484 0.009001004 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -464.060222111684 -464.060272778926 -0.000050667242 -464.060269489373 0.000003289553 -464.060273619915 -0.000004130542 -464.060201502561 0.000072117354 -464.060201773059 -0.000000270499 -464.060201697857 0.000000075203 -464.060201817519 -0.000000119663 -464.060201819589 -0.000000002070 -464.060201819773 -0.000000000184 -464.060201819797 -0.000000000023 -464.060201819800 -0.000000000003 -464.060201820 12 4.615723376477e+02 -2.289903640201e+03 7.590739189779e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 V V V V V V -18.790034 -9.962685 -9.907672 -9.906560 -9.905564 -9.899938 -9.897665 -9.895329 -9.885798 -9.871502 -9.865709 -0.966586 -0.772707 -0.721487 -0.677646 -0.666724 -0.605736 -0.599787 -0.561432 -0.532152 -0.493125 -0.476812 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2.608528 3.082354 3.066017 2.945039 2.921597 2.876149 2.923710 3.066324 3.079973 2.955930 2.691641 2.729778 2.816507 2.743587 2.651934 2.671472 2.639858 2.694797 2.759231 2.562852 2.638660 2.686525 2.784173 2.836868 2.908457 5.116658 57.408612 57.415687 57.408057 57.406248 57.395644 57.396769 57.397413 57.375383 57.392083 57.383302 105.844727 4.615723376477D+02 PT711S 2017-06-19T14:01:01.000+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 24 25 O C C C C C C C C C C H H H H H H H H H H H H H H -0.419728 -0.032763 -0.581108 0.367082 -0.709407 -0.723301 0.159022 -0.368868 -0.442566 -0.275605 -0.218638 0.209879 0.207100 0.234663 0.219008 0.235215 0.205138 0.215281 0.234651 0.205933 0.250642 0.215192 0.229459 0.229035 0.354682 0.00000 -9.89994 -9.89767 -9.89533 -9.88580 -9.87150 -9.86571 -0.96659 -0.77271 -0.72149 -0.67765 -0.66672 -0.60574 -0.59979 -0.56143 -0.53215 -0.49312 -0.47681 -0.43121 -0.41851 -0.40214 -0.38577 -0.37370 -0.36462 -0.35401 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0.26315 -0.07405 -0.26563 0.37919 -0.03491 0.03462 0.25605 0.11004 0.37773 0.09433 0.42555 -0.00811 0.01365 0.03741 0.02366 0.02251 0.04576 -0.02289 0.03336 -0.04910 -0.02422 0.00024 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 24 H 1S 2S 25 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 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0.72071 0.68837 0.84669 0.94314 0.88353 0.07271 0.24873 0.16056 1.17438 0.81398 0.75383 0.39051 0.89007 0.90112 0.79733 -0.07925 -0.16944 0.16534 1.17426 0.81433 0.72496 0.69358 0.91673 0.89875 0.88743 0.21194 0.18974 0.18185 1.17427 0.81433 0.72498 0.69272 0.91943 0.87385 0.90771 0.23693 0.14872 0.21916 1.17447 0.81387 0.77123 0.37097 0.90630 0.78817 0.82968 0.02247 0.00972 0.18180 1.17441 0.81403 0.75387 0.54003 0.90048 0.92384 0.78324 0.09088 0.14338 0.23380 1.17433 0.81413 0.74435 0.53408 0.88531 0.92720 0.82156 0.09421 0.14978 0.25384 1.17438 0.81418 0.75082 0.52473 0.89264 0.92795 0.79422 0.05144 0.11578 0.22184 1.17442 0.81416 0.75533 0.52464 0.91221 0.90595 0.78434 0.14963 -0.03460 0.22667 0.51740 0.28562 0.51334 0.28634 0.51164 0.25096 0.51065 0.27313 0.51068 0.26320 0.51165 0.28701 0.51122 0.27737 0.51107 0.25759 0.51186 0.28528 0.51678 0.24653 0.51358 0.27341 0.51612 0.25842 0.51604 0.25833 0.48511 0.16276 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 24 25 O C C C C C C C C C C H H H H H H H H H H H H H H -0.446763 -0.027594 -0.552883 0.362142 -0.693565 -0.712097 0.131323 -0.357961 -0.398775 -0.267965 -0.212757 0.196975 0.200320 0.237394 0.216216 0.226120 0.201341 0.211417 0.231334 0.202851 0.236692 0.213006 0.225464 0.225633 0.352134 0.00000 -3.76664613e-01 2.72028683e-01 1.47737926e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9574 0.6914 0.3755 1.2392 -62.5601 -59.3129 -70.3657 -4.2925 -3.1724 1.8345 1.5195 4.7666 -6.2861 -4.2925 -3.1724 1.8345 -29.1807 22.6049 -9.0535 -26.7065 5.4708 6.6641 -0.4462 0.4077 -1.5247 0.5762 -1532.5788 -595.5257 -271.2789 19.8955 -41.9792 -13.7628 16.9007 -9.2617 6.1107 -358.7318 -313.0625 -169.5326 -2.0769 -13.4795 2.2279 0 -464.0602018 5.301E-9 5.659E-5 1.1297025,3.5438632,-4.6735657,-3.1913937,-2.3585821,1.3639359 C01 [X(C10H14O1)] -0.3766646 0.2720287 0.1477379 @ 0.000068983 0.000092734 0.000065792 0.000095960 -0.000002684 0.000098542 -0.000124561 -0.000049047 0.000024992 -0.000131164 0.000122406 0.000057575 -0.000117175 -0.000036389 -0.000066545 -0.000078046 0.000059797 -0.000091523 0.000084376 -0.000130599 -0.000040202 0.000174396 -0.000018735 -0.000109538 0.000036128 0.000075209 0.000015231 -0.000040514 0.000026864 -0.000001270 -0.000049637 -0.000013920 0.000034800 -0.000042707 -0.000006145 0.000027763 0.000017947 -0.000013314 -0.000041445 0.000010602 0.000033495 -0.000031800 0.000035922 -0.000014703 -0.000004499 0.000030692 -0.000007014 0.000023180 0.000057156 0.000006296 0.000059028 0.000047525 -0.000039429 0.000026271 0.000019940 -0.000000897 -0.000001688 0.000004139 -0.000010930 -0.000002747 -0.000037696 0.000002759 0.000006846 -0.000035697 -0.000009242 0.000018696 -0.000005873 -0.000019426 -0.000012696 0.000001410 -0.000001546 -0.000016394 -0.000022106 -0.000045541 -0.000038369 136.1064 AuxInfo=1/0/N:5,6,10,11,8,9,3,2,4,7,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:25OCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s4;s7;s8;s9s10;s2;s3;s3;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000093144 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:5,6,10,11,8,9,3,2,4,7,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:25OCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s4;s7;s8;s9s10;s2;s3;s3;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24913.inp" -scrdir="/scratch/" chk=000093144-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 000093144 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 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 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 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 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| 0.000227 0.000068 0.036413 0.007802 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.254851e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 605.1971568912 138 320 138 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 25 25 25 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 0 0 136.1064 AuxInfo=1/0/N:5,6,10,11,8,9,3,2,4,7,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:25OCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s4;s7;s8;s9s10;s2;s3;s3;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.669958 0.000000 2.856535 1.567510 0.000000 2.418172 2.612857 1.521124 0.000000 3.320146 1.546711 2.585783 3.133724 0.000000 4.865103 1.547045 2.590714 3.208657 2.546065 0.000000 1.412715 3.533641 2.567314 1.423050 3.483088 4.352865 0.000000 3.699578 3.435136 2.567490 1.417595 4.117864 3.400757 2.420829 0.000000 2.464581 4.778999 3.875207 2.479021 4.617458 5.347676 1.415319 2.809203 0.000000 4.229527 4.706275 3.877097 2.479556 5.117337 4.598750 2.817234 1.413898 2.442593 0.000000 3.747900 5.260676 4.387911 2.866796 5.324468 5.448674 2.447023 2.441932 1.411961 1.412603 0.000000 4.303742 1.111264 2.148638 3.508392 2.163516 2.161133 4.401492 4.371769 5.728307 5.705360 6.277960 0.000000 3.804003 2.178354 1.108155 2.152187 3.520099 2.773675 3.384524 2.723191 4.572264 4.104476 4.859992 2.455112 0.000000 2.426985 2.177554 1.104775 2.150969 2.827737 3.516961 2.671817 3.420201 4.069501 4.601797 4.858677 2.405407 1.784953 0.000000 3.112084 2.195614 2.887826 2.862107 1.105909 2.809319 3.008038 3.686375 3.896997 4.446138 4.532339 3.092514 3.876083 3.278004 0.000000 2.819705 2.202159 2.802859 3.401793 1.104331 3.515145 3.427588 4.623080 4.632280 5.582943 5.583941 2.526391 3.809253 2.599316 1.783097 0.000000 4.363718 2.196811 3.546049 4.173423 1.106351 2.789187 4.556363 5.023763 5.616758 6.004683 6.260191 2.501177 4.354292 3.805567 1.788978 1.795924 0.000000 5.640616 2.194910 3.548131 4.230143 2.787523 1.106074 5.258072 4.448609 6.237609 5.565230 6.368084 2.496014 3.768006 4.345878 3.153026 3.804219 2.573078 0.000000 4.771269 2.200119 2.899408 2.954336 2.812633 1.105608 4.015230 2.842966 4.768778 3.824995 4.688190 3.093554 3.198512 3.911213 2.623228 3.830063 3.154109 1.786073 0.000000 5.458980 2.207567 2.821576 3.534001 3.519330 1.106999 4.856824 3.495463 5.841850 4.759973 5.801167 2.522408 2.548147 3.786420 3.832775 4.378731 3.806314 1.789203 1.790908 0.000000 4.576804 3.441536 2.755879 2.163846 4.432518 3.048642 3.413512 1.096546 3.905601 2.174670 3.433748 4.255881 2.532762 3.751555 4.167320 5.071136 5.216403 4.092282 2.597045 2.831141 0.000000 2.710803 5.605660 4.749979 3.469204 5.225853 6.289163 2.183438 3.907805 1.098653 3.439699 2.180645 6.513003 5.515551 4.763537 4.484835 5.074824 6.189310 7.119640 5.726253 6.854205 5.004149 0.000000 5.324330 5.489624 4.747212 3.464853 5.993267 5.122025 3.912201 2.180270 3.437909 1.095036 2.180932 6.471484 4.810204 5.554487 5.313112 6.556460 6.802501 6.041367 4.278578 5.147742 2.504197 4.348785 0.000000 4.634891 6.323003 5.483378 3.962268 6.304714 6.438785 3.438543 3.439978 2.174478 2.183698 1.095494 7.355827 5.935526 5.931797 5.438807 6.555713 7.199123 7.319122 5.603906 6.790820 4.345307 2.505888 2.522224 0.000000 0.989282 4.605422 3.841868 3.255254 4.069377 5.770118 1.987227 4.405316 2.508192 4.680629 3.911481 5.238939 4.771333 3.380893 3.743322 3.485016 5.043813 6.507595 5.595437 6.406467 5.367767 2.327001 5.761244 4.624598 0.000000 C10H14O 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 0 0 136.1064 AuxInfo=1/0/N:5,6,10,11,8,9,3,2,4,7,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:25OCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s4;s7;s8;s9s10;s2;s3;s3;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.6764579 0.8415039 0.6484116 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= 4465 NPrTT= 22428 LenC2= 4308 LenP2D= 15234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 7.29D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -463.806104315011 -463.881494620392 -0.075390305381 -464.049645184981 -0.168150564589 -464.054397347890 -0.004752162909 -464.059807057429 -0.005409709539 -464.060235700396 -0.000428642967 -464.060249864246 -0.000014163850 -464.060252036136 -0.000002171890 -464.060197118982 0.000054917154 -464.060197372553 -0.000000253571 -464.060197364712 0.000000007841 -464.060197468508 -0.000000103796 -464.060197474412 -0.000000005904 -464.060197474701 -0.000000000289 -464.060197474759 -0.000000000058 -464.060197474768 -0.000000000009 -464.060197475 16 4.615723541655e+02 -2.289903607340e+03 7.590738988087e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348533. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.10D-15 1.28D-09 XBig12= 2.14D+02 9.31D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.10D-15 1.28D-09 XBig12= 4.39D+01 1.49D+00. 75 vectors produced by pass 2 Test12= 5.10D-15 1.28D-09 XBig12= 1.55D-01 6.60D-02. 75 vectors produced by pass 3 Test12= 5.10D-15 1.28D-09 XBig12= 3.92D-05 8.25D-04. 36 vectors produced by pass 4 Test12= 5.10D-15 1.28D-09 XBig12= 3.76D-09 7.85D-06. 3 vectors produced by pass 5 Test12= 5.10D-15 1.28D-09 XBig12= 2.41D-13 7.36D-08. 1 vectors produced by pass 6 Test12= 5.10D-15 1.28D-09 XBig12= 2.49D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 340 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.447 -2.210 119.101 -14.447 -2.117 74.408 219.029 -9.237 235.622 -42.971 -2.976 122.840 (Enter /mnt/data/applications/G09/g09/l716.exe) PT910.100S 2017-06-19T14:04:55.000+02:00 -18.79003 -9.96269 -9.90767 -9.90656 -9.90556 -9.89994 -9.89767 -9.89533 -9.88580 -9.87150 -9.86571 -0.96658 -0.77271 -0.72149 -0.67765 -0.66672 -0.60574 -0.59979 -0.56143 -0.53215 -0.49312 -0.47681 -0.43121 -0.41850 -0.40214 -0.38577 -0.37370 -0.36462 -0.35401 -0.34664 -0.33076 -0.32150 -0.31654 -0.29957 -0.29581 -0.28744 -0.27824 -0.27213 -0.26306 -0.21703 -0.19154 -0.03524 -0.02224 0.03322 0.08840 0.09335 0.11043 0.12159 0.12372 0.13786 0.14028 0.14541 0.15316 0.15849 0.16189 0.16856 0.17551 0.19010 0.20273 0.20627 0.21142 0.21571 0.23910 0.24135 0.25034 0.26746 0.27857 0.28204 0.29473 0.30531 0.31349 0.33168 0.34426 0.34791 0.35749 0.36460 0.37052 0.37310 0.38626 0.39025 0.40355 0.40934 0.41284 0.42090 0.45426 0.46242 0.48555 0.48663 0.49244 0.52558 0.55065 0.55825 0.57184 0.57861 0.62184 0.63239 0.66280 0.67282 0.72227 0.73016 0.74610 0.76959 0.86895 0.87985 0.92150 0.92561 0.94356 0.97165 0.98209 1.00551 1.03943 1.05403 1.07925 1.11306 1.12906 1.13560 1.15417 1.16100 1.17277 1.19718 1.20447 1.27796 1.29941 1.34844 1.42059 1.47588 1.75261 22.31000 22.52550 22.55290 22.57977 22.63754 22.65037 22.67348 22.68278 22.69675 22.78502 41.53369 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 24 25 O C C C C C C C C C C H H H H H H H H H H H H H H -0.446782 -0.027744 -0.552841 0.362080 -0.693549 -0.712022 0.131436 -0.357963 -0.398776 -0.267975 -0.212748 0.197006 0.200321 0.237370 0.216233 0.226118 0.201352 0.211408 0.231317 0.202841 0.236679 0.213010 0.225464 0.225631 0.352131 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.094651 0.169263 -0.115149 0.362080 -0.049845 -0.066455 0.131436 -0.121284 -0.185766 -0.042511 0.012883 0.00000 3.89683645e-01 2.44993478e-01 -1.60735873e-01 1.29447449e+02 -2.20975542e+00 1.19100996e+02 -1.44466034e+01 -2.11704903e+00 7.44080228e+01 -13.3374 -6.6881 -0.0002 0.0004 0.0005 13.5732 53.1249 89.9906 93.9283 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 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|A|A|A|A|A|A 52.9090 89.9366 93.9138 185.9263 204.8623 239.3573 245.1259 277.5533 347.3408 362.5309 377.0043 404.8483 436.5939 488.3685 522.3244 555.1873 613.8125 705.0891 751.1675 763.3583 780.7497 832.2862 842.3494 883.2419 921.5366 927.5468 956.5738 962.1938 969.3176 1036.5375 1060.7141 1090.2257 1102.7745 1154.9979 1169.7000 1179.1054 1212.4438 1228.0376 1240.5432 1274.5773 1310.0173 1333.4859 1350.9981 1376.1779 1393.0217 1396.3286 1436.3872 1461.3990 1463.8688 1473.4679 1479.9247 1488.2862 1493.3574 1600.1373 1612.9032 2958.0895 2967.9917 2976.2515 2988.5484 3055.6783 3062.2487 3065.6449 3072.0030 3083.5314 3106.7644 3124.8479 3141.1055 3163.8843 3579.1802 3.0304 3.4425 3.0708 3.7508 1.1638 2.1885 1.2254 3.4731 1.1538 2.1610 2.1584 2.7646 2.8932 3.5291 4.0943 5.1209 3.6069 3.8213 1.3875 3.4496 3.3711 3.0706 1.5512 1.5999 1.2117 1.3984 1.8849 1.6077 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