Gaussian 09 GINC-KIMIK2035 CBGUSER 000271816 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 132.0731 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,2,3/CRV:7.3,10.1/rA:22OOO1CCCCCCC3HHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20934.inp" -scrdir="/scratch/" chk=000271816.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271816 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 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 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 (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 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 5 21 10 22 10 5 6 10 11 7 12 8 13 14 9 15 16 9 17 18 19 20 1.4443 0.9741 1.376 0.994 1.2085 1.5451 1.5391 1.5129 1.1244 1.5348 1.112 1.5329 1.1093 1.1081 1.5311 1.1096 1.1053 1.5342 1.1069 1.1079 1.1069 1.1076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 10 5 5 5 6 6 10 1 1 1 4 4 7 4 4 4 8 8 13 5 5 5 9 9 15 6 6 6 9 9 17 7 7 7 8 8 19 2 2 3 1 2 4 4 4 4 4 4 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 21 22 6 10 11 10 11 11 4 7 12 7 12 12 8 13 14 13 14 14 9 15 16 15 16 16 9 17 18 17 18 18 8 19 20 19 20 20 3 4 4 110.9138 112.807 111.2298 109.6423 108.1726 108.9056 109.9777 108.879 103.6095 108.0594 109.2743 112.198 111.1707 112.1033 111.0483 109.9637 109.5897 109.8654 110.0267 106.2321 111.2515 108.9883 109.9789 110.4446 110.5254 105.4849 111.2105 109.6781 109.952 110.0245 109.8812 105.9604 111.0476 109.7891 110.042 109.9552 109.9599 105.9204 119.7231 109.8189 130.4348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D60 D61 D62 D63 D64 D65 21 21 21 22 22 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 6 6 11 11 1 1 1 4 4 4 12 12 12 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 5 5 5 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 4 7 12 3 4 1 7 12 1 7 12 1 7 12 8 13 14 8 13 14 8 13 14 2 3 2 3 2 3 9 15 16 9 15 16 9 15 16 9 17 18 9 17 18 9 17 18 8 19 20 8 19 20 8 19 20 7 19 20 7 19 20 7 19 20 -157.2086 83.5948 -38.6338 -2.2889 179.2845 -169.5594 -53.246 73.1844 69.928 -173.7586 -47.3282 -48.6763 67.6371 -165.9325 54.3173 -67.4975 176.0826 175.2634 53.4486 -62.9714 -65.4996 172.6856 56.2656 -139.6204 42.1749 98.4657 -79.7391 -21.4541 160.3411 167.4149 45.3973 -69.7868 53.8142 -68.2034 176.6125 -72.1104 165.8721 50.688 -56.5922 -178.5215 65.3429 65.2799 -56.6493 -172.785 -178.102 59.9687 -56.1669 -55.4583 -177.2676 66.5285 65.7106 -56.0986 -172.3025 -177.9419 60.2488 -55.9551 57.1629 178.8752 -64.8718 178.8907 -59.397 56.856 -64.8133 56.899 173.1521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3459 LenP2D= 12487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.74D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00490 0.00511 0.00599 0.00769 0.01904 0.01967 0.02018 0.03745 0.03807 0.04063 0.04174 0.04553 0.04644 0.04799 0.04897 0.05106 0.05438 0.05526 0.05915 0.06282 0.07305 0.07971 0.08073 0.08084 0.08195 0.08782 0.09252 0.12001 0.13011 0.14605 0.14965 0.16080 0.17151 0.18393 0.20670 0.23034 0.25478 0.26671 0.27351 0.27733 0.28661 0.28911 0.29731 0.30925 0.31725 0.32417 0.32676 0.32717 0.32789 0.32833 0.32907 0.32943 0.32993 0.33233 0.40823 0.48414 0.49184 0.52270 0.89048 RFO step: Lambda=-5.55141196D-08. 1 2 0.00027436 0.00000009 0.00000020 0.00000019 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 A39 A40 A41 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 D60 D61 D62 D63 D64 D65 2.79090 1.87121 2.64693 1.88287 2.36553 2.91388 2.94738 2.87030 2.08787 2.91300 2.10148 2.92080 2.09374 2.09012 2.92501 2.09396 2.09544 2.92145 2.09152 2.09564 2.09052 2.09670 1.90464 1.90166 1.93076 1.91484 1.89389 1.91235 1.91700 1.89456 1.83626 1.94560 1.92144 1.94861 1.89195 1.91792 1.94239 1.89955 1.90769 1.91515 1.92680 1.87066 1.94756 1.88971 1.91083 1.91924 1.92510 1.86941 1.94138 1.90968 1.91143 1.92401 1.90923 1.86658 1.93055 1.91731 1.91446 1.92843 1.90764 1.86426 2.12707 1.95429 2.20093 -2.99624 1.17193 -0.96119 -0.02935 -3.12839 -3.07275 -0.95970 1.15533 1.09861 -3.07153 -0.95649 -0.96867 1.14437 -3.02378 0.96329 -1.14940 3.09603 3.07659 0.96390 -1.07386 -1.12695 3.04354 1.00579 -2.31656 0.86976 1.84374 -1.25313 -0.24969 2.93663 3.02159 0.90707 -1.12541 0.97342 -1.14111 3.10961 -1.12645 3.04220 1.00973 -0.97775 -3.10766 1.13477 1.12577 -1.00413 -3.04489 -3.09940 1.05388 -0.98688 -0.97179 -3.10526 1.13378 1.12547 -1.00800 -3.05215 -3.09976 1.04996 -0.99419 0.97538 3.10232 -1.13425 3.09695 -1.05929 0.98733 -1.13843 0.98851 3.03512 0.00002 0.00001 0.00003 0.00003 -0.00004 0.00006 -0.00005 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00005 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00006 0.00003 0.00005 -0.00002 -0.00005 0.00000 -0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00007 0.00008 -0.00002 0.00001 -0.00007 0.00003 0.00001 0.00003 0.00013 0.00000 -0.00007 -0.00002 0.00002 -0.00006 -0.00002 -0.00002 -0.00003 0.00006 0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00003 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00004 0.00004 -0.00004 -0.00002 0.00003 0.00000 -0.00001 0.00004 0.00001 -0.00005 -0.00061 -0.00066 -0.00055 -0.00012 -0.00006 -0.00015 -0.00008 -0.00014 -0.00019 -0.00011 -0.00018 -0.00019 -0.00012 -0.00018 0.00002 -0.00002 0.00002 0.00005 0.00000 0.00005 0.00011 0.00006 0.00011 0.00028 0.00033 0.00027 0.00032 0.00022 0.00027 0.00019 0.00014 0.00014 0.00004 -0.00001 -0.00001 0.00006 0.00001 0.00001 0.00006 0.00002 0.00005 0.00005 0.00002 0.00005 0.00009 0.00005 0.00008 0.00003 -0.00001 0.00004 0.00007 0.00003 0.00008 0.00009 0.00005 0.00011 -0.00007 -0.00007 -0.00007 -0.00003 -0.00003 -0.00003 -0.00009 -0.00009 -0.00009 0.00000 0.00003 0.00010 0.00008 -0.00003 0.00016 -0.00026 -0.00005 -0.00001 -0.00003 -0.00002 0.00013 0.00003 0.00000 0.00002 -0.00001 -0.00003 0.00008 -0.00002 -0.00003 0.00000 -0.00002 0.00018 -0.00004 0.00008 -0.00008 0.00001 0.00007 0.00004 -0.00014 0.00003 -0.00007 -0.00006 0.00008 -0.00001 0.00002 -0.00001 0.00013 0.00021 -0.00016 -0.00010 -0.00006 -0.00009 -0.00008 0.00008 -0.00001 0.00006 0.00004 0.00000 -0.00009 -0.00004 0.00005 0.00001 0.00008 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00021 0.00004 0.00018 -0.00015 -0.00023 -0.00017 0.00005 -0.00010 0.00011 0.00009 0.00016 0.00002 0.00000 0.00007 0.00022 0.00021 0.00027 -0.00016 -0.00003 -0.00015 -0.00015 -0.00002 -0.00015 -0.00025 -0.00012 -0.00025 0.00047 0.00033 0.00037 0.00023 0.00036 0.00022 -0.00001 0.00011 0.00006 -0.00007 0.00005 0.00001 -0.00012 0.00000 -0.00005 0.00002 0.00002 0.00000 0.00006 0.00006 0.00004 -0.00017 -0.00017 -0.00019 -0.00007 -0.00004 -0.00007 -0.00023 -0.00020 -0.00023 -0.00015 -0.00013 -0.00016 0.00011 0.00008 0.00009 0.00003 0.00000 0.00001 0.00016 0.00013 0.00014 0.00001 0.00003 0.00007 0.00006 -0.00005 0.00021 -0.00023 0.00001 -0.00003 -0.00008 -0.00002 0.00011 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00008 -0.00001 -0.00002 0.00000 -0.00002 0.00025 0.00004 0.00007 -0.00006 -0.00006 0.00010 0.00006 -0.00011 0.00016 -0.00006 -0.00013 0.00006 0.00002 -0.00004 -0.00003 0.00010 0.00018 -0.00011 -0.00008 -0.00007 -0.00010 -0.00006 0.00004 0.00002 0.00005 0.00005 0.00003 -0.00008 -0.00003 0.00005 -0.00002 0.00004 0.00003 -0.00006 0.00001 0.00003 -0.00001 0.00000 -0.00017 0.00005 0.00013 -0.00076 -0.00090 -0.00071 -0.00007 -0.00016 -0.00004 0.00002 0.00002 -0.00017 -0.00011 -0.00011 0.00003 0.00009 0.00009 -0.00014 -0.00005 -0.00013 -0.00010 -0.00002 -0.00010 -0.00014 -0.00006 -0.00014 0.00075 0.00066 0.00064 0.00055 0.00058 0.00049 0.00017 0.00025 0.00020 -0.00003 0.00004 0.00000 -0.00006 0.00001 -0.00004 0.00007 0.00004 0.00005 0.00011 0.00008 0.00009 -0.00009 -0.00012 -0.00011 -0.00004 -0.00005 -0.00003 -0.00016 -0.00018 -0.00016 -0.00006 -0.00007 -0.00005 0.00004 0.00001 0.00002 0.00000 -0.00004 -0.00003 0.00007 0.00004 0.00005 2.79090 1.87124 2.64701 1.88293 2.36549 2.91409 2.94714 2.87031 2.08784 2.91292 2.10146 2.92091 2.09376 2.09013 2.92501 2.09397 2.09543 2.92153 2.09151 2.09562 2.09052 2.09668 1.90489 1.90169 1.93082 1.91478 1.89383 1.91245 1.91706 1.89445 1.83642 1.94554 1.92131 1.94867 1.89197 1.91788 1.94236 1.89965 1.90787 1.91505 1.92672 1.87059 1.94746 1.88965 1.91087 1.91927 1.92516 1.86946 1.94141 1.90960 1.91140 1.92406 1.90921 1.86663 1.93058 1.91725 1.91447 1.92846 1.90762 1.86427 2.12690 1.95434 2.20106 -2.99700 1.17103 -0.96190 -0.02942 -3.12855 -3.07279 -0.95969 1.15535 1.09844 -3.07164 -0.95660 -0.96864 1.14447 -3.02369 0.96316 -1.14945 3.09590 3.07648 0.96388 -1.07396 -1.12709 3.04349 1.00565 -2.31581 0.87042 1.84437 -1.25258 -0.24911 2.93712 3.02177 0.90731 -1.12520 0.97339 -1.14106 3.10961 -1.12652 3.04221 1.00970 -0.97768 -3.10762 1.13482 1.12588 -1.00405 -3.04480 -3.09949 1.05376 -0.98698 -0.97183 -3.10531 1.13375 1.12531 -1.00818 -3.05230 -3.09982 1.04988 -0.99424 0.97542 3.10233 -1.13423 3.09695 -1.05933 0.98730 -1.13836 0.98855 3.03517 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000015 0.001488 0.000274 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.612168e-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 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 5 21 10 22 10 5 6 10 11 7 12 8 13 14 9 15 16 9 17 18 19 20 1.4769 0.9902 1.4007 0.9964 1.2518 1.542 1.5597 1.5189 1.1049 1.5415 1.1121 1.5456 1.108 1.106 1.5479 1.1081 1.1089 1.546 1.1068 1.109 1.1063 1.1095 -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 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 5 10 5 5 5 6 6 10 1 1 1 4 4 7 4 4 4 8 8 13 5 5 5 9 9 15 6 6 6 9 9 17 7 7 7 8 8 19 2 2 3 1 2 4 4 4 4 4 4 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 21 22 6 10 11 10 11 11 4 7 12 7 12 12 8 13 14 13 14 14 9 15 16 15 16 16 9 17 18 17 18 18 8 19 20 19 20 20 3 4 4 109.128 108.9568 110.6243 109.7121 108.5116 109.5698 109.8359 108.5503 105.2098 111.4745 110.0903 111.6472 108.4009 109.8889 111.2908 108.8361 109.3026 109.7302 110.3975 107.1808 111.5869 108.2723 109.4825 109.9646 110.3002 107.1095 111.2328 109.4165 109.5169 110.2374 109.3908 106.9474 110.6124 109.8537 109.6906 110.491 109.2995 106.8145 121.8724 111.9728 126.1042 -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 = -0.0001|-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 D59 D60 D61 D62 D63 D64 21 21 21 22 22 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 6 6 11 11 1 1 1 4 4 4 12 12 12 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 6 6 6 17 17 17 18 18 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 5 5 5 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 4 7 12 3 4 1 7 12 1 7 12 1 7 12 8 13 14 8 13 14 8 13 14 2 3 2 3 2 3 9 15 16 9 15 16 9 15 16 9 17 18 9 17 18 9 17 18 8 19 20 8 19 20 8 19 20 7 19 20 7 19 20 7 19 -171.6719 67.1464 -55.072 -1.6816 -179.2436 -176.0556 -54.9869 66.1955 62.9458 -175.9854 -54.803 -55.501 65.5678 -173.2498 55.1926 -65.8556 177.3896 176.2755 55.2273 -61.5275 -64.5695 174.3822 57.6275 -132.729 49.8336 105.6383 -71.7991 -14.3061 168.2564 173.1245 51.971 -64.481 55.773 -65.3805 178.1675 -64.5411 174.3054 57.8534 -56.0212 -178.0558 65.0175 64.502 -57.5326 -174.4593 -177.5827 60.3827 -56.5439 -55.6793 -177.918 64.9608 64.4846 -57.7541 -174.8753 -177.6032 60.1581 -56.9631 55.8853 177.75 -64.9875 177.4424 -60.6928 56.5696 -65.2274 56.6374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.0731 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,2,3/CRV:7.3,10.1/rA:22OOO1CCCCCCC3HHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.665895 0.000000 3.385019 2.236707 0.000000 2.350234 2.365148 2.474085 0.000000 1.444314 3.592687 2.984994 1.545103 0.000000 3.735550 3.239100 3.209871 1.539061 2.545241 0.000000 2.411668 4.847004 4.447078 2.556355 1.534825 2.971931 0.000000 4.180670 4.572448 4.596715 2.532427 2.955517 1.532909 2.526951 0.000000 3.766395 5.308881 4.873007 2.969878 2.530517 2.530905 1.531101 1.534241 0.000000 2.890813 1.376003 1.208511 1.512911 2.499560 2.483243 3.874390 3.851240 4.326254 0.000000 2.475773 2.394775 3.301500 1.124424 2.176089 2.194435 2.852091 2.833569 3.408651 2.157340 0.000000 2.093501 3.973583 2.680999 2.205618 1.111955 2.922771 2.208277 3.486037 2.912991 2.670361 3.105403 0.000000 4.162840 3.661480 2.977472 2.182902 2.854640 1.109297 3.402660 2.176238 2.821722 2.675197 3.112652 2.795358 0.000000 4.513457 3.061726 3.561438 2.177170 3.502187 1.108060 3.973835 2.177378 3.492041 2.746650 2.499413 3.921414 1.773559 0.000000 2.540793 4.967901 5.029206 2.860307 2.166861 3.412000 1.109640 2.829492 2.182311 4.253817 2.703143 3.100772 4.104771 4.235127 0.000000 2.747648 5.722241 5.054711 3.510518 2.176380 3.972599 1.105298 3.490477 2.180065 4.667229 3.853854 2.493478 4.224895 5.018960 1.762921 0.000000 5.254579 5.334597 5.294787 3.490854 3.965746 2.172008 3.487394 1.106855 2.177617 4.648435 3.837543 4.332176 2.487825 2.511099 3.833434 4.333042 0.000000 4.320591 4.672519 5.158036 2.823033 3.368835 2.176300 2.813577 1.107898 2.176564 4.218933 2.666832 4.148625 3.092451 2.491403 2.663993 3.824310 1.768320 0.000000 4.564780 6.300800 5.974949 3.976051 3.488468 3.490251 2.171856 2.176740 1.106869 5.389666 4.235998 3.910421 3.825235 4.331131 2.493524 2.519098 2.512177 2.494481 0.000000 4.184609 5.651767 4.789373 3.392407 2.833619 2.819277 2.175657 2.177364 1.107621 4.505058 4.098530 2.777189 2.657770 3.828783 3.096814 2.496016 2.496347 3.092448 1.767644 0.000000 0.974126 4.454614 3.823117 3.201470 2.009831 4.501119 2.793592 4.880757 4.213916 3.593628 3.442646 2.258144 4.774514 5.356652 3.044563 2.742852 5.920833 5.106354 4.948000 4.483013 0.000000 4.342837 0.993975 2.364569 3.262750 4.368456 4.072896 5.719713 5.481755 6.196179 1.985371 3.375980 4.585114 4.322603 3.840029 5.894169 6.533245 6.188762 5.638640 7.218631 6.444598 5.021551 0.000000 2.0243123 1.0100355 0.7934013 -9.91490 -9.90128 -9.89517 -9.89427 -9.89181 -1.02691 -0.93934 -0.93653 -0.76389 -0.69806 -0.67068 -0.59951 -0.56149 -0.53590 -0.49845 -0.46770 -0.45455 -0.41779 -0.40754 -0.39994 -0.39223 -0.37029 -0.35744 -0.34722 -0.32965 -0.32724 -0.30945 -0.29237 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1.104854 2.163362 2.196086 2.822618 2.845654 3.408542 2.143718 0.000000 2.132172 3.996983 2.680230 2.167227 1.112058 2.822420 2.186145 3.395636 2.840361 2.684067 3.072681 0.000000 4.160153 3.810412 2.884962 2.185415 2.828162 1.107958 3.389219 2.184661 2.831681 2.705973 3.098974 2.646735 0.000000 4.582916 3.235447 3.495309 2.190073 3.503599 1.106042 3.976931 2.191783 3.513037 2.763709 2.509779 3.824339 1.781815 0.000000 2.667787 4.923643 5.014749 2.818722 2.162207 3.386065 1.108078 2.825465 2.189728 4.217830 2.638957 3.087202 4.067923 4.205941 0.000000 2.784958 5.717009 5.064286 3.506119 2.178518 3.981377 1.108857 3.509558 2.194616 4.675374 3.824853 2.503091 4.214677 5.025992 1.783358 0.000000 5.359070 5.492134 5.239870 3.519007 3.983544 2.179742 3.507505 1.106784 2.190598 4.688027 3.851827 4.219678 2.498304 2.525930 3.839946 4.356765 0.000000 4.468147 4.783138 5.138477 2.843209 3.391828 2.182662 2.823138 1.108966 2.181334 4.242725 2.678077 4.076771 3.097578 2.503968 2.652775 3.836660 1.780542 0.000000 4.669596 6.392391 5.966778 4.000172 3.510219 3.513965 2.186941 2.193439 1.106254 5.430039 4.233655 3.846942 3.843542 4.358823 2.511907 2.532855 2.542226 2.504456 0.000000 4.227570 5.754219 4.758542 3.411801 2.841238 2.830073 2.187281 2.180569 1.109526 4.549275 4.089485 2.675726 2.659170 3.840378 3.103776 2.511525 2.499236 3.093790 1.779035 0.000000 0.990202 4.513933 3.985963 3.272586 2.029797 4.551924 2.736230 4.904861 4.179989 3.702172 3.525593 2.369414 4.781061 5.425506 3.015382 2.614981 5.932944 5.141245 4.888622 4.423781 0.000000 4.237910 0.996372 2.388587 3.283742 4.336210 4.164393 5.704911 5.577362 6.254485 1.965059 3.408119 4.565415 4.405889 3.965248 5.841467 6.497182 6.301783 5.727683 7.275752 6.494184 5.070427 0.000000 1.9895493 0.9911141 0.7825496 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= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3455 LenP2D= 12453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.82D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -498.723952593398 -498.820548331528 -0.096595738130 -498.932753006008 -0.112204674480 -498.290712607535 0.642040398473 -498.922030632636 -0.631318025101 -498.998630010919 -0.076599378283 -498.998993199410 -0.000363188491 -498.999089220892 -0.000096021482 -498.999101874074 -0.000012653182 -498.999000622473 0.000101251600 -498.999000813904 -0.000000191430 -498.999000765760 0.000000048144 -498.999000906776 -0.000000141016 -498.999000915131 -0.000000008354 -498.999000915447 -0.000000000317 -498.999000915476 -0.000000000029 -498.999000915481 -0.000000000005 -498.999000915 17 4.970294389708e+02 -2.312390947269e+03 7.440889334539e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31105118. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.84517810e-01 -8.13973110e-02 7.80563880e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.016646669 0.009303176 -0.015073983 0.010369556 -0.010452972 -0.027839666 0.013220296 0.019772135 0.065371459 -0.004734758 0.005112368 -0.000757686 -0.003269924 -0.003156273 -0.004632214 0.001565542 -0.011378284 0.001512948 -0.003316186 -0.000354823 0.002162128 -0.004438207 -0.006347299 -0.000204772 -0.011363911 -0.001360213 0.001289201 -0.013961241 -0.009943023 -0.048920640 0.000499137 0.000575019 0.012595509 -0.002433004 -0.006621226 0.000611685 -0.000726949 0.001380647 -0.000116982 0.000139444 0.000924895 0.000073838 0.003348883 -0.002142690 0.000886521 0.000192122 0.001909765 0.002193479 0.000252397 -0.000320522 0.000724313 0.000639560 0.001450046 -0.000921488 -0.000456380 -0.000027258 0.000006019 0.001369262 -0.000753356 0.001307174 -0.001879044 0.011660347 0.005378763 -0.001663263 0.000769541 0.004354396 0.065371459 0.012296668 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -499.006761869190 -499.007182019688 -0.000420150498 -499.007183861440 -0.000001841752 -499.007184311951 -0.000000450512 -499.007185548760 -0.000001236809 -499.007109308413 0.000076240348 -499.007109555302 -0.000000246889 -499.007109486443 0.000000068859 -499.007109571611 -0.000000085168 -499.007109576493 -0.000000004882 -499.007109576630 -0.000000000137 -499.007109576648 -0.000000000017 -499.007109577 12 4.966327026963e+02 -2.301767776043e+03 7.390057770496e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31104307. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 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 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 -18.804656 -18.759187 -18.758492 -10.029589 -9.953706 -9.917771 -9.905112 -9.900348 -9.899596 -9.898581 -1.009641 -0.929797 -0.925118 -0.762828 -0.696823 -0.671349 -0.597253 -0.560955 -0.533785 -0.499706 -0.459960 -0.452989 -0.417703 -0.404876 -0.396603 -0.392916 -0.372986 -0.357313 -0.344131 -0.332013 -0.326091 -0.311554 -0.299105 -0.287843 -0.281704 -0.270074 -0.265638 -0.225839 -0.218983 -0.044082 0.040384 0.044361 0.078898 0.099289 0.107071 0.112988 0.128657 0.131463 0.133142 0.149715 0.158608 0.168638 0.181939 0.185004 0.189401 0.194440 0.203615 0.214516 0.217845 0.249268 0.251285 0.272536 0.293431 0.301605 0.307920 0.321945 0.342006 0.353573 0.356806 0.371896 0.382978 0.401141 0.418731 0.428576 0.470614 0.473092 0.477297 0.488915 0.501652 0.507602 0.540740 0.596567 0.621770 0.672667 0.688720 0.732869 0.739830 0.752328 0.770850 0.820400 0.833426 0.876033 0.886844 0.913219 0.943198 0.955155 0.976664 0.983519 1.013934 1.053881 1.061868 1.104762 1.122980 1.144610 1.154362 1.174878 1.191980 1.240140 1.349947 1.410937 1.423646 1.621558 1.718492 1.738955 22.390391 22.507332 22.572249 22.607658 22.656306 22.666747 22.675471 41.458877 41.527163 41.549257 29.116078 29.117116 29.118225 15.956860 15.960181 15.955697 15.957836 15.958577 15.958160 15.956931 2.509678 2.759401 2.612376 1.409626 1.474498 1.527733 1.693518 1.452464 1.629142 1.231247 1.566241 1.365577 1.591852 1.261266 1.684437 1.437241 1.340717 1.481202 1.513804 1.947334 1.441881 1.247466 1.639046 1.140550 1.599417 2.008129 2.073537 2.401167 2.220145 2.348571 1.473515 1.556930 1.299072 1.036023 1.146771 1.264794 1.248885 1.351737 1.266320 2.057086 1.811778 1.484396 1.435968 1.330978 1.424236 1.386860 1.307482 1.496971 1.526358 1.419545 1.490610 1.530874 1.521015 1.446878 1.837076 1.564006 1.902653 1.639065 1.920853 1.677584 1.214121 1.749707 2.238230 2.417797 2.473879 2.439087 2.264736 2.369312 2.472887 2.555704 2.049172 2.677867 2.154281 2.284030 2.623620 2.130116 2.215011 2.551024 2.523596 2.910183 2.780203 2.945627 2.801183 2.971730 3.048330 2.960737 2.875393 2.934375 2.891809 2.962536 2.916157 2.619772 2.620698 2.731536 2.645866 2.667324 2.779019 2.773190 2.721897 3.070701 3.008509 4.748882 5.174199 4.917925 57.410046 57.411712 57.411494 57.409303 57.364004 57.385831 57.389565 105.854301 105.847009 105.842454 4.966327026963D+02 PT797.200S 2018-03-15T10:58:41.000+01:00 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 O O O C C C C C C C H H H H H H H H H H H H -0.448359 -0.414119 -0.214716 -0.131685 -0.143638 -0.459560 -0.430721 -0.395477 -0.396164 0.138766 0.272731 0.236613 0.218192 0.223368 0.222073 0.195933 0.207479 0.199340 0.206065 0.198415 0.343058 0.372407 0.00000 -9.91777 -9.90511 -9.90035 -9.89960 -9.89858 -1.00964 -0.92980 -0.92512 -0.76283 -0.69682 -0.67135 -0.59725 -0.56096 -0.53378 -0.49971 -0.45996 -0.45299 -0.41770 -0.40488 -0.39660 -0.39292 -0.37299 -0.35731 -0.34413 -0.33201 -0.32609 -0.31155 -0.29910 -0.28784 -0.28170 -0.27007 -0.26564 -0.22584 -0.21898 -0.04408 0.04038 0.04436 0.07890 0.09929 0.10707 0.11299 0.12866 0.13146 0.13314 0.14971 0.15861 0.16864 0.18194 0.18500 0.18940 0.19444 0.20361 0.21452 0.21785 0.24927 0.25128 0.27254 0.29343 0.30160 0.30792 0.32194 0.34201 0.35357 0.35681 0.37190 0.38298 0.40114 0.41873 0.42858 0.47061 0.47309 0.47730 0.48892 0.50165 0.50760 0.54074 0.59657 0.62177 0.67267 0.68872 0.73287 0.73983 0.75233 0.77085 0.82040 0.83343 0.87603 0.88684 0.91322 0.94320 0.95516 0.97666 0.98352 1.01393 1.05388 1.06187 1.10476 1.12298 1.14461 1.15436 1.17488 1.19198 1.24014 1.34995 1.41094 1.42365 1.62156 1.71849 1.73895 22.39039 22.50733 22.57225 22.60766 22.65631 22.66675 22.67547 41.45888 41.52716 41.54926 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 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0.75247 -1.33724 0.86114 0.05842 -0.39831 -0.73783 0.03710 0.05213 -0.18405 -0.11354 -0.32302 0.75276 -0.04252 -0.01721 -0.07031 -0.23274 -0.05282 0.26552 0.31530 0.44691 0.21223 0.18225 0.39831 -0.31991 0.09895 0.00435 0.04390 -0.01667 -0.03794 -0.04592 -0.00292 -0.04358 -0.00792 0.00388 0.00095 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 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13236 0.85944 0.94461 0.92757 1.24038 0.96265 1.23078 0.48769 0.20718 0.46182 1.13239 0.85934 0.95724 0.88679 1.00945 1.25308 1.17730 0.22099 0.50510 0.40809 1.13254 0.85916 0.97705 0.84777 1.27493 1.02939 1.07231 0.42252 0.37960 0.24941 1.17427 0.81404 0.72852 0.57844 0.84265 0.87409 0.93276 0.01479 0.01832 0.16057 1.17446 0.81409 0.74111 0.56100 0.86037 0.76836 0.90634 0.06505 0.05173 0.16112 1.17430 0.81422 0.72271 0.64405 0.86585 0.87172 0.91770 0.08768 0.15677 0.19634 1.17430 0.81420 0.72480 0.62107 0.86122 0.88622 0.91560 0.08113 0.15332 0.19645 1.17430 0.81426 0.72304 0.62677 0.85731 0.88870 0.90988 0.07784 0.13293 0.18728 1.17430 0.81429 0.72297 0.62516 0.90272 0.84781 0.90469 0.16440 0.05853 0.18096 1.17471 0.81381 0.81205 0.25364 0.89607 0.70314 0.81144 0.12290 0.17491 0.07457 0.50972 0.22443 0.51360 0.26951 0.51152 0.26651 0.51430 0.26635 0.51056 0.27379 0.51371 0.29442 0.51400 0.27871 0.51302 0.28817 0.51440 0.27851 0.51287 0.28839 0.48944 0.17273 0.47401 0.15135 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 O O O C C C C C C C H H H H H H H H H H H H -0.454474 -0.409772 -0.244654 -0.138442 -0.103619 -0.451342 -0.428313 -0.392299 -0.395821 0.162760 0.265848 0.216887 0.221968 0.219353 0.215658 0.191870 0.207295 0.198807 0.207096 0.198734 0.337824 0.374638 0.00000 -8.98363925e-01 -1.15475208e-01 -2.58291210e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2834 -0.2935 -0.0657 2.3031 -55.3263 -55.1385 -65.8214 -3.3684 -3.2095 2.3528 3.4358 3.6236 -7.0594 -3.3684 -3.2095 2.3528 49.8185 25.8686 -0.8527 0.4872 -5.4685 -11.8004 -8.5189 0.3467 8.0527 -0.1514 -1004.9579 -465.2618 -213.8756 -36.9030 -30.9951 -18.4066 22.3020 7.6522 11.8360 -291.6826 -263.3273 -135.2801 3.0929 4.4273 -0.3369 0 -499.0071096 8.681E-9 2.877E-5 2.5544291,2.6940335,-5.2484626,-2.5043159,-2.3861989,1.7492122 C01 [X(C7H12O3)] -0.8983639 -0.1154752 -0.0258291 @ -0.000027633 0.000019499 0.000035492 0.000014735 -0.000007026 -0.000007852 0.000023608 -0.000013921 -0.000035298 -0.000012714 -0.000107541 0.000021384 -0.000024594 -0.000018025 -0.000011560 0.000095250 0.000054999 -0.000036365 0.000004667 0.000045294 0.000002089 -0.000040507 -0.000021752 -0.000026608 -0.000001884 0.000012792 0.000007775 -0.000089225 0.000014625 0.000065069 0.000012994 0.000002326 0.000009412 -0.000003574 0.000011601 -0.000010047 -0.000017642 -0.000013145 0.000008538 -0.000015464 -0.000014638 0.000009806 0.000013425 -0.000001699 -0.000005425 0.000005289 -0.000003202 -0.000010540 0.000009148 0.000001570 -0.000006694 0.000008055 0.000007632 0.000002001 0.000001179 0.000007562 -0.000013392 -0.000004948 -0.000001381 -0.000016670 0.000015934 0.000025824 -0.000008717 0.000033901 -0.000001394 0.000027601 132.0731 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,2,3/CRV:7.3,10.1/rA:22OOO1CCCCCCC3HHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000271816 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.0731 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,2,3/CRV:7.3,10.1/rA:22OOO1CCCCCCC3HHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21469.inp" -scrdir="/scratch/" chk=000271816-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 000271816 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 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 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 (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| 0.000207 0.000053 0.005852 0.001391 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.915274e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 567.1222034925 124 288 124 39 39 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 22 22 22 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 0 132.0731 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,2,3/CRV:7.3,10.1/rA:22OOO1CCCCCCC3HHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.598011 0.000000 3.370216 2.319608 0.000000 2.398690 2.420971 2.472807 0.000000 1.476879 3.594808 2.990938 1.541958 0.000000 3.802248 3.384891 3.158578 1.559684 2.550390 0.000000 2.494845 4.859957 4.448481 2.550977 1.541496 2.976430 0.000000 4.298339 4.707988 4.567914 2.563630 2.980107 1.545620 2.543752 0.000000 3.862549 5.407529 4.864731 2.997718 2.554941 2.551407 1.547850 1.545964 0.000000 2.860768 1.400696 1.251787 1.518900 2.502923 2.515291 3.881302 3.892394 4.371643 0.000000 2.576176 2.425121 3.316047 1.104854 2.163363 2.196086 2.822619 2.845655 3.408542 2.143718 0.000000 2.132172 3.996983 2.680230 2.167228 1.112057 2.822420 2.186145 3.395636 2.840361 2.684067 3.072682 0.000000 4.160153 3.810411 2.884962 2.185415 2.828162 1.107957 3.389219 2.184662 2.831681 2.705972 3.098974 2.646735 0.000000 4.582916 3.235447 3.495309 2.190074 3.503599 1.106042 3.976931 2.191783 3.513037 2.763709 2.509779 3.824340 1.781815 0.000000 2.667788 4.923643 5.014749 2.818722 2.162208 3.386065 1.108079 2.825465 2.189727 4.217829 2.638957 3.087202 4.067923 4.205941 0.000000 2.784958 5.717009 5.064285 3.506118 2.178518 3.981377 1.108857 3.509558 2.194616 4.675373 3.824853 2.503090 4.214677 5.025992 1.783358 0.000000 5.359070 5.492133 5.239870 3.519006 3.983544 2.179742 3.507505 1.106784 2.190598 4.688027 3.851827 4.219679 2.498304 2.525929 3.839946 4.356765 0.000000 4.468147 4.783138 5.138477 2.843209 3.391828 2.182662 2.823138 1.108965 2.181333 4.242725 2.678077 4.076771 3.097578 2.503968 2.652775 3.836660 1.780541 0.000000 4.669597 6.392390 5.966779 4.000172 3.510219 3.513966 2.186941 2.193438 1.106255 5.430038 4.233656 3.846943 3.843543 4.358823 2.511906 2.532855 2.542226 2.504456 0.000000 4.227570 5.754218 4.758542 3.411801 2.841238 2.830073 2.187281 2.180569 1.109526 4.549274 4.089486 2.675725 2.659171 3.840378 3.103775 2.511525 2.499237 3.093790 1.779036 0.000000 0.990201 4.513933 3.985963 3.272586 2.029796 4.551923 2.736230 4.904861 4.179989 3.702171 3.525593 2.369414 4.781061 5.425506 3.015382 2.614980 5.932944 5.141245 4.888622 4.423781 0.000000 4.237910 0.996372 2.388586 3.283741 4.336210 4.164392 5.704911 5.577362 6.254484 1.965058 3.408119 4.565415 4.405888 3.965248 5.841467 6.497181 6.301782 5.727683 7.275752 6.494183 5.070426 0.000000 C7H12O3 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 0 132.0731 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,2,3/CRV:7.3,10.1/rA:22OOO1CCCCCCC3HHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.9895493 0.9911143 0.7825497 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= 3570 NPrTT= 18012 LenC2= 3455 LenP2D= 12453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.82D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -498.737891954600 -498.827335132251 -0.089443177651 -498.901496174008 -0.074161041757 -498.183244184927 0.718251989081 -498.929405692452 -0.746161507525 -499.004910396597 -0.075504704145 -499.006912249171 -0.002001852573 -499.007193083365 -0.000280834195 -499.007227082160 -0.000033998795 -499.007228040387 -0.000000958227 -499.007124346296 0.000103694091 -499.007124482875 -0.000000136579 -499.007124396474 0.000000086402 -499.007124543722 -0.000000147248 -499.007124545677 -0.000000001955 -499.007124545749 -0.000000000072 -499.007124545748 0.000000000000 -499.007124545752 -0.000000000003 -499.007124546 18 4.966326400413e+02 -2.301767716950e+03 7.390057488699e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31104515. IVT= 66418 IEndB= 66418 NGot= 939524096 MDV= 909422554 LenX= 909422554 LenY= 909406737 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31103928. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.80D-15 1.45D-09 XBig12= 9.21D+01 4.24D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.80D-15 1.45D-09 XBig12= 4.09D+01 1.55D+00. 66 vectors produced by pass 2 Test12= 4.80D-15 1.45D-09 XBig12= 9.67D-02 3.31D-02. 66 vectors produced by pass 3 Test12= 4.80D-15 1.45D-09 XBig12= 2.70D-05 5.14D-04. 34 vectors produced by pass 4 Test12= 4.80D-15 1.45D-09 XBig12= 1.44D-09 5.44D-06. 3 vectors produced by pass 5 Test12= 4.80D-15 1.45D-09 XBig12= 1.06D-13 3.49D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 301 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.561 0.046 78.879 -1.552 2.095 72.349 133.494 0.872 117.952 -2.749 5.777 147.193 (Enter /mnt/data/applications/G09/g09/l716.exe) PT655.900S 2018-03-15T11:01:31.000+01:00 -18.80466 -18.75919 -18.75850 -10.02959 -9.95371 -9.91777 -9.90511 -9.90035 -9.89960 -9.89858 -1.00964 -0.92980 -0.92512 -0.76283 -0.69682 -0.67135 -0.59725 -0.56096 -0.53378 -0.49971 -0.45996 -0.45299 -0.41770 -0.40488 -0.39660 -0.39292 -0.37299 -0.35731 -0.34413 -0.33201 -0.32609 -0.31155 -0.29911 -0.28784 -0.28170 -0.27008 -0.26564 -0.22584 -0.21898 -0.04408 0.04038 0.04436 0.07890 0.09929 0.10707 0.11299 0.12866 0.13146 0.13314 0.14972 0.15861 0.16864 0.18194 0.18500 0.18940 0.19444 0.20361 0.21451 0.21785 0.24926 0.25129 0.27254 0.29342 0.30160 0.30792 0.32194 0.34201 0.35358 0.35680 0.37190 0.38298 0.40114 0.41873 0.42858 0.47062 0.47309 0.47730 0.48891 0.50165 0.50760 0.54074 0.59657 0.62177 0.67266 0.68872 0.73286 0.73982 0.75232 0.77084 0.82041 0.83342 0.87603 0.88684 0.91321 0.94320 0.95515 0.97666 0.98352 1.01392 1.05388 1.06187 1.10476 1.12298 1.14461 1.15436 1.17488 1.19198 1.24013 1.34994 1.41094 1.42365 1.62156 1.71850 1.73896 22.39039 22.50733 22.57225 22.60765 22.65630 22.66674 22.67547 41.45888 41.52716 41.54926 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 O O O C C C C C C C H H H H H H H H H H H H -0.454465 -0.409781 -0.244662 -0.138456 -0.103780 -0.451209 -0.428247 -0.392484 -0.395791 0.162799 0.265857 0.216921 0.221955 0.219343 0.215664 0.191881 0.207315 0.198850 0.207097 0.198731 0.337824 0.374636 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O C C C C C C C -0.116641 -0.035144 -0.244662 0.127402 0.113141 -0.009911 -0.020702 0.013681 0.010037 0.162799 0.00000 -8.99170062e-01 -9.79364245e-02 -5.40365419e-02 9.45613085e+01 4.59439671e-02 7.88793300e+01 -1.55239938e+00 2.09496297e+00 7.23493015e+01 -18.4236 -0.0005 0.0000 0.0003 7.4741 17.9735 43.3075 94.2427 144.7861 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 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 43.2303 94.2148 144.7758 165.6211 243.8598 261.8621 276.2803 316.5977 380.5201 414.8903 440.5101 467.2742 531.1556 605.0541 612.0578 711.0284 783.9140 829.6143 844.8645 881.3414 903.2372 945.5300 966.1730 1018.0126 1042.7050 1056.8975 1062.4261 1098.8911 1109.2967 1137.4668 1160.0048 1224.1415 1234.9957 1253.7059 1261.6561 1289.3458 1310.3857 1327.0248 1334.4650 1342.2097 1345.0371 1361.3738 1396.2374 1464.2604 1466.9088 1471.3744 1477.7116 1658.8452 2962.0365 2972.0089 2976.7687 2977.9339 2987.3615 3031.8776 3037.4258 3039.2716 3046.7516 3059.5794 3503.3378 3568.2867 6.8386 3.6859 4.5613 2.9093 2.2155 1.7783 2.4195 1.7389 4.4535 3.8627 2.5490 3.6354 2.1804 1.7030 2.3433 3.9366 1.8284 2.3434 1.7550 2.1860 1.6930 2.3802 3.8132 3.4732 1.6522 1.6368 1.8141 1.7263 2.1548 2.0526 1.2919 1.3536 1.3482 1.3318 1.3817 1.3241 1.2079 1.3361 1.4750 1.3845 1.5506 1.6830 1.6091 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