Gaussian 09 GINC-KIMIK2077 CBGUSER 000267790 EM64L-G09RevD.01 2-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 224.1253999999999 0 1 AuxInfo=1/0/N:17,16,15,11,13,10,8,14,12,6,7,9,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.1/rA:31OOO1OOCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s6;s2s3s7;s8;s8;s4s10;s11;s5s12s13;s2;s4;s5;s6;s7;s10;s11;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19425.inp" -scrdir="/scratch/" chk=000267790.chk nprocshared=4 mem=3GB #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 000267790 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 16 16 16 16 16 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 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 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 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 4 5 5 6 6 6 7 7 8 8 10 10 11 11 12 13 13 15 15 15 16 16 16 17 17 17 6 7 9 15 9 12 16 14 17 7 8 18 9 19 10 11 12 20 13 21 14 14 22 23 24 25 26 27 28 29 30 31 1.4668 1.4557 1.3738 1.4542 1.206 1.3751 1.4491 1.3735 1.4497 1.5156 1.4847 1.1006 1.5064 1.0979 1.4152 1.3892 1.3855 1.0864 1.4082 1.0924 1.4385 1.3877 1.0864 1.0953 1.0946 1.0947 1.0985 1.0934 1.0935 1.0935 1.0934 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 12 14 1 1 7 7 8 1 1 6 6 9 6 6 10 2 2 3 8 8 12 8 8 13 4 4 10 11 11 14 5 5 12 2 2 2 23 23 24 4 4 4 26 26 27 5 5 5 29 29 30 2 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 16 17 8 18 8 18 18 9 19 9 19 19 10 11 11 3 7 7 12 20 20 13 21 21 10 14 14 14 22 22 12 13 13 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 116.6973 117.1188 117.1009 116.9323 112.7074 120.112 118.6565 116.4529 114.7961 114.2224 118.6654 121.7044 115.3256 118.1319 121.0622 120.8049 122.8114 107.7523 129.3936 119.069 119.6772 121.2537 120.4982 119.8329 119.6681 126.8596 112.9835 120.1568 119.4614 119.189 121.3496 113.0203 126.9704 120.0094 102.4864 108.9512 110.1129 111.955 112.1289 110.862 101.3691 110.479 110.4948 110.9583 110.9387 112.1144 110.4658 110.4486 101.3772 112.101 110.9723 110.9909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 9 16 16 12 12 12 17 17 14 14 14 8 8 18 18 1 1 7 7 18 18 1 1 6 6 19 19 6 6 11 11 6 6 10 10 8 8 20 20 8 8 21 21 4 4 10 10 11 11 22 22 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 15 15 15 12 12 16 16 16 14 14 17 17 17 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 7 23 24 25 10 14 26 27 28 12 13 29 30 31 9 19 9 19 10 11 10 11 10 11 2 3 2 3 2 3 12 20 12 20 13 21 13 21 4 14 4 14 14 22 14 22 5 13 5 13 5 12 5 12 2.5493 -179.6251 -171.8325 69.422 -52.3625 -0.9881 179.0917 -179.6126 62.706 -61.9469 -179.4173 0.6057 62.0092 -62.5843 179.7054 151.7533 -3.8536 -2.907 -158.5138 -175.7946 4.5778 -108.4181 71.9542 46.7801 -132.8476 116.5425 -65.8223 -176.5239 1.1112 -19.3991 158.2361 -179.7162 0.357 -0.0876 179.9857 179.5291 -0.1624 -0.0886 -179.7802 -179.745 0.1701 0.1805 -179.9043 0.1793 -179.7471 179.8714 -0.055 -0.1326 179.8462 179.9412 -0.0801 179.8801 -0.0955 -0.1951 179.8294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7300 LenP2D= 23731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.70D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00269 0.00976 0.01033 0.01042 0.01616 0.01822 0.01959 0.01984 0.02012 0.02029 0.02041 0.02066 0.02082 0.02103 0.02160 0.02173 0.02518 0.02873 0.03465 0.04412 0.09901 0.09967 0.10169 0.10610 0.10614 0.10636 0.12456 0.14416 0.15606 0.15943 0.15979 0.15999 0.16000 0.16000 0.16001 0.16004 0.16012 0.16027 0.16074 0.16240 0.17134 0.18454 0.21098 0.21438 0.22522 0.23487 0.24592 0.24772 0.24999 0.25010 0.25033 0.25500 0.25720 0.27317 0.28401 0.29771 0.31731 0.31841 0.33630 0.33846 0.33856 0.33916 0.34209 0.34226 0.34279 0.34322 0.34411 0.34417 0.34423 0.34529 0.34938 0.35235 0.35635 0.37637 0.38334 0.38982 0.40942 0.41066 0.44158 0.46500 0.46721 0.48442 0.49366 0.50132 0.52443 0.97327 RFO step: Lambda=-2.16976637D-07. 1 2 3 0.00160419 0.00000156 0.00000000 0.00000093 0.00000020 0.00000020 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 R26 R27 R28 R29 R30 R31 R32 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 2.85631 2.84710 2.63915 2.80477 2.36494 2.64244 2.76746 2.64064 2.76858 2.86218 2.81697 2.07708 2.83572 2.06990 2.68497 2.66509 2.66397 2.06945 2.66918 2.06929 2.70957 2.67010 2.06690 2.07594 2.08394 2.08446 2.07791 2.09353 2.09334 2.09292 2.09304 2.07791 2.01555 2.04646 2.04598 2.05904 1.95775 2.13202 2.00561 2.04111 2.02007 2.00269 2.07560 2.08053 2.02413 2.07510 2.12414 2.08392 2.16263 1.91505 2.20530 2.10933 2.07944 2.09442 2.09851 2.08582 2.09807 2.17946 2.01813 2.08557 2.10702 2.08160 2.09455 2.01938 2.18182 2.08195 1.82952 1.92006 1.92371 1.94168 1.94216 1.90583 1.83137 1.94432 1.94442 1.91463 1.91464 1.91289 1.94368 1.94366 1.83059 1.91339 1.91553 1.91544 -0.00060 3.12025 -3.11974 1.07436 -1.02820 -0.00319 3.13291 3.14072 1.07017 -1.07184 -3.13199 0.00085 1.06820 -1.07345 3.13902 2.60645 -0.04471 -0.04483 -2.69599 2.72466 -0.42445 -2.33517 0.79890 0.30678 -2.84233 2.37818 -0.78480 -2.71004 0.41017 -0.04343 3.07678 3.12358 -0.01795 -0.01067 3.13099 -3.12892 0.05515 0.00511 -3.09400 -3.14089 0.00640 0.00064 -3.13526 0.00467 -3.13067 3.10348 -0.03185 0.00033 -3.13303 3.13674 0.00337 -3.14145 -0.00891 -0.00617 3.12638 0.00002 0.00010 -0.00019 0.00003 -0.00016 -0.00008 -0.00002 -0.00009 -0.00003 0.00006 0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00003 -0.00002 0.00000 0.00003 0.00001 0.00005 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00003 -0.00003 -0.00002 -0.00004 -0.00003 0.00008 0.00001 -0.00002 0.00001 0.00005 0.00001 -0.00006 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00043 0.00064 -0.00036 0.00013 -0.00004 -0.00002 -0.00011 -0.00002 -0.00009 -0.00010 0.00000 -0.00003 0.00000 -0.00002 -0.00004 0.00002 -0.00002 -0.00004 -0.00003 -0.00001 0.00003 -0.00004 -0.00002 -0.00003 -0.00006 -0.00006 0.00002 -0.00005 -0.00005 -0.00005 -0.00005 0.00002 0.00024 0.00000 -0.00002 -0.00012 -0.00022 -0.00012 -0.00015 0.00029 -0.00032 -0.00031 0.00001 -0.00001 0.00029 0.00006 -0.00014 0.00008 0.00003 0.00006 -0.00010 -0.00013 0.00014 -0.00001 0.00004 -0.00019 0.00015 -0.00007 0.00002 0.00006 -0.00011 0.00010 0.00001 0.00002 -0.00008 0.00006 -0.00012 -0.00008 -0.00010 0.00010 0.00012 0.00008 0.00000 0.00003 0.00002 -0.00005 -0.00006 0.00005 0.00001 0.00002 0.00001 0.00005 -0.00005 -0.00004 0.00047 -0.00004 0.00014 0.00013 0.00016 -0.00019 -0.00012 0.00006 0.00010 0.00000 -0.00013 -0.00011 0.00018 0.00010 0.00013 0.00037 -0.00034 0.00024 -0.00047 0.00056 0.00050 0.00070 0.00064 0.00071 0.00065 -0.00098 -0.00150 -0.00102 -0.00154 -0.00041 -0.00093 -0.00009 -0.00013 -0.00003 -0.00007 0.00010 0.00014 0.00004 0.00008 0.00004 -0.00003 0.00008 0.00001 0.00000 0.00005 -0.00005 0.00000 0.00003 0.00001 0.00009 0.00007 -0.00008 -0.00006 -0.00013 -0.00011 -0.00008 0.00009 -0.00021 0.00003 -0.00010 -0.00012 0.00000 -0.00013 -0.00001 0.00021 -0.00001 0.00001 0.00010 -0.00003 0.00010 -0.00006 -0.00001 0.00001 0.00007 0.00003 0.00009 0.00000 0.00001 -0.00001 0.00003 0.00002 0.00001 0.00003 0.00003 0.00003 0.00003 0.00000 0.00003 0.00004 0.00000 -0.00003 -0.00021 0.00005 0.00014 -0.00002 -0.00019 -0.00013 -0.00016 -0.00009 0.00036 0.00000 0.00002 -0.00002 0.00019 0.00007 -0.00025 0.00006 -0.00010 0.00004 -0.00002 -0.00002 0.00003 0.00008 -0.00004 -0.00004 0.00006 -0.00005 -0.00001 -0.00004 0.00007 -0.00003 0.00002 -0.00007 0.00005 -0.00002 -0.00004 0.00007 0.00006 -0.00002 0.00000 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00033 0.00029 -0.00005 0.00000 -0.00007 -0.00009 -0.00022 0.00017 0.00018 0.00019 -0.00001 -0.00015 0.00019 0.00017 0.00018 0.00026 -0.00011 -0.00011 -0.00048 -0.00116 -0.00133 -0.00115 -0.00132 -0.00073 -0.00090 -0.00118 -0.00054 -0.00142 -0.00077 -0.00118 -0.00053 -0.00029 -0.00016 -0.00013 0.00000 0.00027 0.00048 0.00010 0.00031 -0.00005 0.00009 -0.00018 -0.00004 -0.00004 0.00004 -0.00026 -0.00017 -0.00004 0.00010 -0.00016 -0.00003 0.00015 0.00001 0.00007 -0.00008 0.00035 0.00073 -0.00057 0.00016 -0.00014 -0.00014 -0.00010 -0.00016 -0.00011 0.00010 -0.00001 -0.00001 0.00010 -0.00006 0.00006 -0.00005 -0.00003 -0.00003 0.00005 0.00001 0.00011 -0.00004 -0.00001 -0.00003 -0.00003 -0.00004 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00027 0.00003 -0.00002 -0.00016 -0.00042 -0.00007 0.00000 0.00027 -0.00050 -0.00044 -0.00015 -0.00009 0.00065 0.00006 -0.00012 0.00005 0.00022 0.00013 -0.00035 -0.00007 0.00004 0.00003 0.00002 -0.00021 0.00018 0.00001 -0.00002 0.00002 -0.00005 0.00005 0.00000 -0.00002 0.00000 0.00003 -0.00011 -0.00015 -0.00005 0.00008 0.00008 0.00015 0.00007 0.00001 0.00001 -0.00008 -0.00007 0.00006 0.00001 0.00001 0.00002 0.00008 -0.00007 -0.00005 0.00014 0.00025 0.00009 0.00014 0.00009 -0.00028 -0.00035 0.00023 0.00028 0.00019 -0.00014 -0.00026 0.00037 0.00027 0.00031 0.00063 -0.00045 0.00013 -0.00095 -0.00060 -0.00083 -0.00045 -0.00068 -0.00002 -0.00024 -0.00216 -0.00204 -0.00244 -0.00232 -0.00159 -0.00147 -0.00038 -0.00028 -0.00016 -0.00006 0.00037 0.00062 0.00015 0.00040 -0.00001 0.00006 -0.00010 -0.00003 -0.00004 0.00009 -0.00030 -0.00017 -0.00001 0.00011 -0.00007 0.00004 0.00007 -0.00006 -0.00006 -0.00019 2.85666 2.84782 2.63858 2.80493 2.36480 2.64230 2.76735 2.64048 2.76847 2.86228 2.81697 2.07707 2.83582 2.06985 2.68503 2.66504 2.66394 2.06942 2.66923 2.06930 2.70968 2.67007 2.06690 2.07590 2.08391 2.08442 2.07793 2.09350 2.09332 2.09290 2.09302 2.07793 2.01582 2.04649 2.04597 2.05889 1.95733 2.13195 2.00560 2.04139 2.01957 2.00224 2.07545 2.08043 2.02478 2.07516 2.12402 2.08398 2.16284 1.91518 2.20496 2.10926 2.07948 2.09445 2.09853 2.08561 2.09825 2.17947 2.01811 2.08559 2.10697 2.08165 2.09455 2.01936 2.18182 2.08198 1.82941 1.91991 1.92366 1.94175 1.94224 1.90598 1.83144 1.94434 1.94443 1.91455 1.91457 1.91294 1.94368 1.94366 1.83060 1.91347 1.91546 1.91539 -0.00045 3.12050 -3.11965 1.07450 -1.02812 -0.00347 3.13256 3.14096 1.07045 -1.07165 -3.13213 0.00058 1.06857 -1.07318 3.13933 2.60708 -0.04516 -0.04470 -2.69694 2.72406 -0.42528 -2.33563 0.79822 0.30676 -2.84257 2.37601 -0.78684 -2.71248 0.40786 -0.04502 3.07531 3.12320 -0.01823 -0.01083 3.13092 -3.12855 0.05577 0.00526 -3.09361 -3.14090 0.00646 0.00053 -3.13529 0.00463 -3.13058 3.10318 -0.03202 0.00032 -3.13293 3.13667 0.00342 -3.14138 -0.00896 -0.00622 3.12619 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000030 0.008289 0.001604 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.783212e-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 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 4 5 5 6 6 6 7 7 8 8 10 10 11 11 12 13 13 15 15 15 16 16 16 17 17 17 6 7 9 15 9 12 16 14 17 7 8 18 9 19 10 11 12 20 13 21 14 14 22 23 24 25 26 27 28 29 30 31 1.5115 1.5066 1.3966 1.4842 1.2515 1.3983 1.4645 1.3974 1.4651 1.5146 1.4907 1.0991 1.5006 1.0953 1.4208 1.4103 1.4097 1.0951 1.4125 1.095 1.4338 1.413 1.0938 1.0985 1.1028 1.103 1.0996 1.1078 1.1077 1.1075 1.1076 1.0996 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 12 14 1 1 7 7 8 1 1 6 6 9 6 6 10 2 2 3 8 8 12 8 8 13 4 4 10 11 11 14 5 5 12 2 2 2 23 23 24 4 4 4 26 26 27 5 5 5 29 29 30 2 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 16 17 8 18 8 18 18 9 19 9 19 19 10 11 11 3 7 7 12 20 20 13 21 21 10 14 14 14 22 22 12 13 13 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 115.4825 117.2532 117.2263 117.9745 112.1709 122.1558 114.9128 116.9473 115.7415 114.7455 118.9229 119.2053 115.9742 118.8945 121.7043 119.3999 123.9094 109.724 126.3546 120.8558 119.1431 120.0011 120.2358 119.5084 120.2108 124.8741 115.6305 119.4946 120.7231 119.267 120.0089 115.7018 125.0092 119.2872 104.8239 110.0114 110.2205 111.25 111.2778 109.1961 104.9299 111.4015 111.407 109.7002 109.701 109.6003 111.3644 111.3633 104.8849 109.6292 109.7516 109.7466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 15 15 9 9 9 16 16 12 12 12 17 17 14 14 14 8 8 18 18 1 1 7 7 18 18 1 1 6 6 19 19 6 6 11 11 6 6 10 10 8 8 20 20 8 8 21 21 4 4 10 10 11 11 22 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 9 9 15 15 15 12 12 16 16 16 14 14 17 17 17 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 7 23 24 25 10 14 26 27 28 12 13 29 30 31 9 19 9 19 10 11 10 11 10 11 2 3 2 3 2 3 12 20 12 20 13 21 13 21 4 14 4 14 14 22 14 22 5 13 5 13 5 12 5 -0.0342 178.7769 -178.7479 61.5565 -58.9117 -0.1826 179.5022 179.9502 61.3161 -61.4118 -179.4496 0.0485 61.2032 -61.504 179.8529 149.3385 -2.5618 -2.5683 -154.4686 156.1118 -24.3191 -133.7955 45.7736 17.5772 -162.8536 136.2595 -44.9657 -155.2737 23.5012 -2.4883 176.2865 178.9678 -1.0284 -0.6115 179.3923 -179.274 3.1596 0.293 -177.2733 -179.9597 0.3667 0.0364 -179.6372 0.2674 -179.3739 177.8166 -1.8248 0.0191 -179.5097 179.7221 0.1933 -179.9919 -0.5103 -0.3532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 224.1253999999999 AuxInfo=1/0/N:17,16,15,11,13,10,8,14,12,6,7,9,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.1/rA:31OOO1OOCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s6;s2s3s7;s8;s8;s4s10;s11;s5s12s13;s2;s4;s5;s6;s7;s10;s11;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.381429 0.000000 3.148647 2.266539 0.000000 6.220725 7.895365 7.298548 0.000000 6.489842 8.669850 8.473220 2.512551 0.000000 1.466781 3.740176 3.025202 4.955281 5.644808 0.000000 1.455747 2.327802 2.455542 5.953022 6.556302 1.515635 0.000000 2.515638 4.882877 4.423040 3.722922 4.161844 1.484678 2.599859 0.000000 2.495594 1.373790 1.205977 7.002259 7.914391 2.599421 1.506437 3.909798 0.000000 3.801888 5.656661 4.990419 2.469030 3.633154 2.487641 3.576597 1.415183 4.658130 0.000000 2.869957 5.562014 5.460704 4.167147 3.720908 2.502487 3.307697 1.389180 4.776734 2.438472 0.000000 4.928875 6.864353 6.361440 1.375061 2.345445 3.758569 4.782360 2.414068 5.962283 1.385517 2.799833 0.000000 4.277348 6.811914 6.763352 3.635240 2.470763 3.796360 4.611754 2.428691 6.082005 2.828604 1.408215 2.447816 0.000000 5.124873 7.380405 7.147460 2.346244 1.373491 4.280350 5.215281 2.795781 6.583860 2.447762 2.414747 1.438521 1.387688 0.000000 4.655415 1.454209 2.696279 9.091074 10.040407 4.991714 3.695468 6.220382 2.407725 6.893068 6.980883 8.141308 8.241060 8.757028 0.000000 6.614239 7.894354 7.056462 1.449149 3.959243 5.206454 6.171570 4.285207 6.956076 2.872548 5.087587 2.409874 4.852543 3.685043 8.931395 0.000000 7.149389 9.479946 9.467532 3.959812 1.449668 6.544925 7.369074 5.080720 8.810792 4.851344 4.280282 3.684670 2.874242 2.408764 10.898612 5.403710 0.000000 2.146877 4.116071 2.746082 5.177365 6.185541 1.100590 2.260165 2.207115 2.789468 2.797407 3.350695 4.133174 4.552452 4.863580 5.156125 5.191823 7.184531 0.000000 2.153136 2.446024 3.329678 5.970564 6.349790 2.291610 1.097883 2.859951 2.211255 3.799147 3.281077 4.807095 4.434593 5.078100 3.892609 6.319658 7.067665 3.217221 0.000000 4.131166 5.523470 4.578427 2.779315 4.504060 2.678163 3.693664 2.169216 4.460195 1.086416 3.415666 2.159141 3.914857 3.443669 6.609326 2.597046 5.811000 2.647613 4.067344 0.000000 2.483385 5.364877 5.458598 5.259076 4.626694 2.718056 3.236699 2.152427 4.691144 3.426460 1.092375 3.892161 2.167762 3.402772 6.783566 6.159858 4.950503 3.621402 3.187402 4.312920 0.000000 4.883133 7.481390 7.602144 4.507717 2.784100 4.658698 5.350050 3.404235 6.849999 3.914838 2.157698 3.444659 1.086429 2.162109 8.930057 5.813461 2.602316 5.459203 5.078674 5.000953 2.478756 0.000000 5.328350 2.000809 3.734339 9.633663 10.467951 5.732264 4.318283 6.840745 3.252143 7.523412 7.487264 8.691801 8.684740 9.227801 1.095328 9.530188 11.261448 6.037235 4.252324 7.305325 7.252245 9.308349 0.000000 4.742913 2.084898 2.818620 9.713364 10.602286 5.276707 4.079758 6.622121 2.752241 7.406230 7.337561 8.701488 8.668352 9.277147 1.094608 9.575295 11.423178 5.337530 4.441223 7.143093 7.030050 9.320999 1.815058 0.000000 5.113628 2.099539 2.578653 8.930471 10.138498 5.160256 4.037739 6.372488 2.648445 6.840912 7.303628 8.105875 8.525712 8.882531 1.094743 8.600287 11.111132 5.165051 4.331901 6.393852 7.255097 9.308604 1.817027 1.802806 0.000000 7.696795 8.929664 8.115258 1.983549 4.267164 6.299003 7.248234 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0.78034 0.81535 0.04690 0.14943 0.07049 1.17424 0.81401 0.73988 0.54839 0.90485 0.92481 0.83894 0.13591 0.17505 0.28244 1.17431 0.81402 0.74472 0.57070 0.90989 0.93114 0.79767 0.06951 0.16701 0.22142 1.17436 0.81390 0.77212 0.29532 0.90707 0.81020 0.85001 0.03853 -0.04707 0.16856 1.17427 0.81409 0.74533 0.50997 0.92007 0.91300 0.82643 0.04438 0.11431 0.27299 1.17436 0.81393 0.77282 0.30451 0.77583 0.94832 0.84326 -0.01433 0.02146 0.17158 1.17433 0.81431 0.75385 0.66585 0.70844 0.95296 0.98854 0.06847 0.18124 0.20070 1.17432 0.81427 0.75164 0.68136 0.95074 0.76881 0.93360 0.19653 0.10492 0.16329 1.17432 0.81427 0.75172 0.68091 0.88728 0.83062 0.93468 0.17881 0.12299 0.16464 0.51044 0.23005 0.50956 0.22497 0.51809 0.22366 0.51263 0.22060 0.51848 0.23366 0.51459 0.24980 0.51365 0.24385 0.51241 0.24581 0.51361 0.23918 0.51725 0.26102 0.51698 0.25980 0.51684 0.26004 0.51703 0.26078 0.51379 0.23996 -0.4498 1.3589 -1.8507 2.3396 -84.3762 -90.9942 -99.8668 10.1730 -6.5102 5.5460 7.3695 0.7515 -8.1210 10.1730 -6.5102 5.5460 70.6255 -0.1081 -41.2686 -31.4955 -38.7598 -83.4608 -12.1426 -7.3180 -8.3004 -23.1644 -5258.5710 -1001.8559 -431.8089 316.1425 -115.8719 21.5402 -77.8381 19.5827 -121.8616 -1185.4628 -1147.0944 -253.4408 -43.6669 -21.6759 14.1989 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 0 0 0 0 0 0 224.1253999999999 AuxInfo=1/0/N:17,16,15,11,13,10,8,14,12,6,7,9,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.1/rA:31OOO1OOCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s6;s2s3s7;s8;s8;s4s10;s11;s5s12s13;s2;s4;s5;s6;s7;s10;s11;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.611827 0.000000 3.051794 2.338105 0.000000 6.281813 8.084796 7.551982 0.000000 6.616898 8.672413 8.643430 2.644729 0.000000 1.511493 3.737079 3.028703 4.996778 5.728414 0.000000 1.506619 2.369978 2.458541 6.212896 6.679372 1.514601 0.000000 2.573042 4.852685 4.470453 3.772774 4.239163 1.490679 2.630481 0.000000 2.546667 1.396580 1.251474 7.235861 8.011846 2.596964 1.500599 3.920825 0.000000 3.833562 5.794499 5.190632 2.489332 3.695286 2.507527 3.781495 1.420825 4.839068 0.000000 2.991836 5.373918 5.428223 4.231808 3.766336 2.533920 3.188534 1.410303 4.662665 2.444388 0.000000 5.007700 6.982844 6.574519 1.398318 2.397168 3.811745 4.985780 2.461823 6.139340 1.409711 2.836246 0.000000 4.389630 6.637562 6.764320 3.696990 2.492902 3.825108 4.548627 2.447491 6.000554 2.819113 1.412469 2.456523 0.000000 5.237303 7.356048 7.267667 2.397033 1.397366 4.334825 5.303580 2.844515 6.642101 2.456326 2.455757 1.433843 1.412958 0.000000 4.872475 1.484221 2.749864 9.248697 10.036849 4.987341 3.746254 6.190581 2.436587 7.009609 6.821103 8.240625 8.082140 8.727157 0.000000 6.601515 8.161331 7.339664 1.464475 4.108815 5.200623 6.465822 4.299292 7.240698 2.878650 5.127038 2.444475 4.900142 3.736814 9.159969 0.000000 7.258144 9.346566 9.545429 4.109410 1.465067 6.601378 7.380885 5.133815 8.795379 4.899283 4.294128 3.737083 2.881940 2.443828 10.767409 5.573068 0.000000 2.178674 4.023563 2.683895 5.090421 6.274133 1.099146 2.214648 2.217038 2.722297 2.709413 3.478357 4.112004 4.653759 4.920227 5.040929 4.987711 7.295208 0.000000 2.202555 2.474250 3.372908 6.345292 6.454046 2.261149 1.095346 2.859275 2.211634 4.070274 2.994006 5.068227 4.247049 5.143075 3.957329 6.784914 6.997742 3.152529 0.000000 4.136470 5.806174 4.880954 2.763967 4.570564 2.697129 4.004095 2.175655 4.767389 1.095106 3.431976 2.174943 3.914154 3.452083 6.858747 2.554227 5.869060 2.450450 4.497049 0.000000 2.639377 5.068141 5.336830 5.326008 4.665468 2.751850 2.975190 2.170099 4.468300 3.435752 1.095020 3.930723 2.179602 3.446590 6.541654 6.197834 4.949997 3.806845 2.631686 4.333457 0.000000 5.022079 7.235411 7.566106 4.572026 2.768717 4.699965 5.233334 3.432425 6.715745 3.912772 2.168390 3.451478 1.093758 2.176835 8.707655 5.869373 2.560165 5.605950 4.779708 5.007752 2.498376 0.000000 5.630603 2.060100 3.814011 9.861385 10.488605 5.769935 4.428161 6.850374 3.315550 7.696356 7.338105 8.842881 8.534040 9.226713 1.098539 9.849389 11.131568 5.948237 4.389133 7.625895 7.003303 9.074328 0.000000 4.960624 2.130550 2.749899 9.872662 10.667992 5.318682 4.112166 6.648686 2.735394 7.536835 7.281465 8.829690 8.613335 9.318595 1.102773 9.760167 11.387918 5.299806 4.465703 7.363127 6.917436 9.226046 1.816876 0.000000 5.264935 2.133389 2.717462 9.023988 10.078067 5.100653 4.091326 6.285552 2.719546 6.901755 7.094945 8.144553 8.311851 8.789983 1.103048 8.776475 10.929749 4.961829 4.432237 6.596392 6.977954 9.036035 1.817405 1.797982 0.000000 7.696042 9.201413 8.386729 2.045365 4.501492 6.299994 7.554393 5.366563 8.309275 3.950231 6.107656 3.319422 5.724294 4.442152 10.166544 1.099581 5.924365 6.070947 7.845125 3.648034 7.192901 6.617303 10.836239 10.789920 9.737326 0.000000 6.425832 7.508753 6.778816 2.134492 4.641160 4.943163 6.058170 4.219196 6.680805 2.865561 5.178692 2.770141 5.131844 4.108683 8.416610 1.107847 6.084646 4.683752 6.370315 2.349298 6.209870 6.141392 9.072859 9.077295 7.960140 1.804907 0.000000 6.282760 8.129545 7.021542 2.134483 4.633245 4.956339 6.341027 4.222397 7.068368 2.869249 5.175600 2.770855 5.124651 4.104220 9.100701 1.107748 6.071417 4.589414 6.814104 2.355759 6.194410 6.128587 9.883587 9.589910 8.721248 1.804834 1.810466 0.000000 7.061880 9.478160 9.590301 4.632349 2.134304 6.594862 7.395808 5.179715 8.860515 5.122333 4.213849 4.102173 2.867726 2.768088 10.931730 6.070127 1.107525 7.317030 7.053432 6.128291 4.730709 2.353550 11.334719 11.462402 11.165728 6.490681 6.657741 6.392784 0.000000 7.197515 8.962112 9.428678 4.641399 2.134341 6.595823 7.164134 5.185241 8.566703 5.131372 4.217698 4.109051 2.871234 2.770235 10.381737 6.084170 1.107590 7.390479 6.631826 6.140402 4.748571 2.361743 10.646346 11.049880 10.596615 6.504161 6.422492 6.659203 1.810395 0.000000 8.315847 10.359551 10.534484 4.501604 2.045274 7.597657 8.420022 6.114437 9.810775 5.722618 5.360980 4.442199 3.953454 3.318289 11.761148 5.923794 1.099583 8.232562 8.047011 6.615766 6.046402 3.654078 12.116030 12.409432 11.879810 6.080250 6.504849 6.490509 1.805214 1.805212 0.000000 0.9093685 0.1855066 0.1673927 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= 190 190 190 191 191 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7281 LenP2D= 23587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.71D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 189 189 189 189 189 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -840.401753864603 -840.382195935778 0.019557928825 -840.574478731343 -0.192282795564 -840.501026920026 0.073451811317 -840.646427960184 -0.145401040159 -840.658381506048 -0.011953545863 -840.659102437180 -0.000720931132 -840.659250311640 -0.000147874460 -840.659257615248 -0.000007303608 -840.659228479270 0.000029135978 -840.659227496110 0.000000983160 -840.659228835226 -0.000001339116 -840.659228835261 -0.000000000034 -840.659228857025 -0.000000021765 -840.659228861841 -0.000000004816 -840.659228861953 -0.000000000112 -840.659228861953 0.000000000000 -840.659228861941 0.000000000011 -840.659228862 18 8.377493179964e+02 -4.299547311108e+03 1.455038984776e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.76974128e-01 5.34631666e-01 -7.28106258e-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 26 27 28 29 30 31 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002431749 -0.036222622 0.012160436 -0.006316325 -0.007973339 -0.017360545 0.018049357 0.025237284 0.063783644 -0.005516327 0.003499116 -0.000279094 -0.007072531 0.003338187 -0.000584166 -0.005092028 0.008977430 0.000017976 0.007827717 0.017165128 -0.003478447 0.007379226 0.004406515 0.004825384 -0.026565328 -0.020990834 -0.050549219 0.006544132 -0.001236346 0.002333482 0.000355602 -0.011691062 -0.004354244 -0.011288475 -0.011037161 -0.006802245 0.002192379 -0.008080364 -0.002523007 0.005265061 0.015011397 0.005742537 0.003454439 -0.000057419 -0.007004779 -0.014434073 0.001721861 -0.003355963 -0.008081333 0.012210642 0.001724742 0.003379217 0.003324665 -0.003615372 -0.001933483 0.003121202 0.002172902 0.002591903 0.004633592 0.002342078 0.001942714 -0.000370902 0.000986693 -0.003143822 -0.003771286 -0.001865921 0.006733795 0.001962694 -0.000610423 0.006102641 -0.000617722 0.002985390 0.003200517 0.004722322 0.002200242 0.003890177 0.006834435 0.003259786 0.007580078 0.005256438 -0.002145702 0.004814161 0.001870120 0.007754460 -0.001340758 -0.008756348 0.002669167 0.001089826 -0.005806375 -0.007314977 -0.004040208 -0.006681248 -0.003114817 0.063783644 0.011999484 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -840.673995947208 -840.674213944958 -0.000217997750 -840.674206750154 0.000007194804 -840.674216272470 -0.000009522316 -840.674201637494 0.000014634975 -840.674200131933 0.000001505561 -840.674201997031 -0.000001865098 -840.674201975406 0.000000021625 -840.674202013335 -0.000000037929 -840.674202014326 -0.000000000991 -840.674202014419 -0.000000000093 -840.674202014425 -0.000000000006 -840.674202014 12 8.368463879096e+02 -4.268145968232e+03 1.439853948135e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13278 0.85887 0.98127 0.97335 1.17722 1.03141 1.08632 0.38661 0.32422 0.32318 1.13243 0.85925 0.95484 0.89132 1.04468 1.22690 1.13638 0.24635 0.44645 0.32921 1.13255 0.85914 0.97944 0.85126 1.23026 1.03072 1.11115 0.39647 0.34059 0.29564 1.13234 0.85934 0.94775 0.90192 1.17436 0.99774 1.25452 0.37203 0.18159 0.41991 1.13234 0.85934 0.94811 0.89983 1.02966 1.14904 1.24780 0.23577 0.31871 0.41390 1.17442 0.81387 0.75787 0.64353 0.89553 0.78611 0.88604 0.05352 0.13877 0.12668 1.17437 0.81395 0.75872 0.60408 0.88958 0.83443 0.86238 0.07334 0.10802 0.11109 1.17432 0.81396 0.75308 0.39915 0.88268 0.90624 0.82465 -0.16262 -0.25400 0.11893 1.17463 0.81397 0.80792 0.22678 0.87453 0.77672 0.79310 0.05252 0.14732 0.05994 1.17429 0.81401 0.74143 0.56781 0.89499 0.91580 0.83380 0.15968 0.17067 0.27888 1.17433 0.81402 0.74501 0.58881 0.90901 0.91924 0.79780 0.08889 0.14711 0.21346 1.17440 0.81393 0.76920 0.33021 0.89052 0.80590 0.85096 0.03655 -0.04056 0.14993 1.17431 0.81410 0.74545 0.53101 0.91232 0.90117 0.82587 0.03708 0.12753 0.26642 1.17441 0.81396 0.77106 0.33298 0.76812 0.93475 0.84152 -0.00308 0.01011 0.15722 1.17437 0.81433 0.75211 0.67439 0.71429 0.93280 0.98217 0.07984 0.17574 0.20353 1.17435 0.81431 0.74836 0.68864 0.94430 0.78020 0.91116 0.20336 0.11330 0.15994 1.17435 0.81431 0.74850 0.68819 0.91395 0.80871 0.91283 0.19841 0.11787 0.16142 0.51192 0.22867 0.51078 0.22231 0.51475 0.23616 0.51278 0.23149 0.51551 0.24069 0.51269 0.25038 0.50930 0.24368 0.50947 0.24797 0.51271 0.23847 0.51170 0.26849 0.51151 0.26651 0.51146 0.26669 0.51159 0.26782 0.51279 0.23901 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 26 27 28 29 30 31 O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.275235 -0.267807 -0.227210 -0.241486 -0.234496 -0.276336 -0.229964 0.543590 0.272591 -0.551352 -0.397677 0.218958 -0.335256 0.198956 -0.503556 -0.537922 -0.538523 0.259409 0.266908 0.249093 0.255736 0.243796 0.236935 0.247026 0.242567 0.248823 0.219803 0.221977 0.221851 0.220595 0.248206 0.00000 -2.02938998e-01 4.55733236e-01 -1.09919731e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5158 1.1584 -2.7939 3.0682 -86.9943 -89.2901 -101.1756 10.1293 -9.1989 9.1915 5.4924 3.1965 -8.6889 10.1293 -9.1989 9.1915 79.5770 -0.8565 -53.6244 -31.7528 -45.3590 -104.7806 -17.6761 -1.7700 -9.6113 -25.2586 -5387.3362 -982.0214 -556.5865 402.1253 -169.7063 79.1916 -87.0172 2.9079 -139.1911 -1186.0367 -1153.8169 -265.9940 -31.8149 -34.6930 47.7369 0 -840.674202 7.981E-9 5.336E-5 4.0834594,2.3765469,-6.4600063,7.530879,-6.839152,6.8336647 C01 [X(C12H14O5)] -0.202939 0.4557332 -1.0991973 @ -0.000021817 -0.000058015 0.000103442 -0.000109355 -0.000002391 0.000185260 -0.000098835 -0.000080942 -0.000103438 0.000057926 -0.000040508 -0.000005558 0.000066612 -0.000024012 0.000019050 -0.000053844 0.000043887 0.000025244 0.000093159 0.000055922 -0.000233244 -0.000000358 -0.000063513 -0.000009275 0.000198104 0.000077802 -0.000032221 -0.000037566 0.000035929 0.000014370 0.000026185 0.000020515 -0.000006082 -0.000001379 0.000099636 0.000037189 -0.000039958 0.000021860 -0.000006952 -0.000089342 -0.000054919 -0.000048661 0.000052864 0.000029639 -0.000018906 0.000004687 -0.000030108 -0.000003814 0.000028671 0.000007671 0.000010001 0.000020271 -0.000017331 0.000010527 -0.000054117 -0.000021476 0.000040325 0.000002417 -0.000005782 -0.000001134 0.000014981 -0.000000502 0.000021243 -0.000002352 -0.000000074 0.000001593 -0.000009867 -0.000001720 0.000001338 -0.000010606 -0.000011050 -0.000006915 -0.000006835 -0.000006664 -0.000008473 0.000001336 0.000008674 0.000005772 -0.000008663 0.000001837 -0.000001103 -0.000005650 0.000001663 -0.000001446 -0.000006386 0.000007718 0.000005246 -0.000005486 0.000006889 0.000004606 -0.000004798 -0.000000635 0.000002017 224.1253999999999 AuxInfo=1/0/N:17,16,15,11,13,10,8,14,12,6,7,9,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.1/rA:31OOO1OOCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s6;s2s3s7;s8;s8;s4s10;s11;s5s12s13;s2;s4;s5;s6;s7;s10;s11;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000267790 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1253999999999 0 1 AuxInfo=1/0/N:17,16,15,11,13,10,8,14,12,6,7,9,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.1/rA:31OOO1OOCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s6;s2s3s7;s8;s8;s4s10;s11;s5s12s13;s2;s4;s5;s6;s7;s10;s11;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9490.inp" -scrdir="/scratch/" chk=000267790-Freq.chk nprocshared=4 mem=3GB #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 000267790 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 16 16 16 16 16 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 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 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| 0.000233 0.000060 0.016800 0.005096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.146851e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1150.7714676610 198 464 198 63 63 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 31 31 31 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 0 0 0 0 0 0 224.1253999999999 AuxInfo=1/0/N:17,16,15,11,13,10,8,14,12,6,7,9,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.1/rA:31OOO1OOCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s6;s2s3s7;s8;s8;s4s10;s11;s5s12s13;s2;s4;s5;s6;s7;s10;s11;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.611826 0.000000 3.051793 2.338105 0.000000 6.281813 8.084796 7.551982 0.000000 6.616898 8.672413 8.643430 2.644728 0.000000 1.511494 3.737079 3.028703 4.996777 5.728414 0.000000 1.506618 2.369978 2.458540 6.212895 6.679372 1.514601 0.000000 2.573042 4.852686 4.470453 3.772774 4.239163 1.490679 2.630481 0.000000 2.546667 1.396580 1.251474 7.235861 8.011846 2.596965 1.500599 3.920826 0.000000 3.833563 5.794499 5.190632 2.489332 3.695286 2.507526 3.781495 1.420825 4.839069 0.000000 2.991836 5.373918 5.428222 4.231807 3.766336 2.533920 3.188533 1.410302 4.662665 2.444387 0.000000 5.007701 6.982844 6.574519 1.398318 2.397167 3.811744 4.985780 2.461823 6.139340 1.409711 2.836246 0.000000 4.389631 6.637562 6.764320 3.696990 2.492901 3.825108 4.548627 2.447491 6.000555 2.819112 1.412469 2.456523 0.000000 5.237303 7.356048 7.267666 2.397033 1.397366 4.334824 5.303580 2.844514 6.642101 2.456326 2.455757 1.433843 1.412957 0.000000 4.872474 1.484221 2.749863 9.248697 10.036849 4.987341 3.746254 6.190581 2.436587 7.009609 6.821102 8.240624 8.082141 8.727157 0.000000 6.601515 8.161330 7.339663 1.464476 4.108815 5.200622 6.465822 4.299292 7.240698 2.878650 5.127037 2.444475 4.900142 3.736814 9.159969 0.000000 7.258144 9.346565 9.545429 4.109410 1.465067 6.601378 7.380885 5.133815 8.795379 4.899282 4.294128 3.737083 2.881939 2.443828 10.767408 5.573068 0.000000 2.178675 4.023563 2.683895 5.090421 6.274133 1.099146 2.214648 2.217038 2.722298 2.709413 3.478356 4.112004 4.653759 4.920227 5.040928 4.987711 7.295208 0.000000 2.202555 2.474250 3.372908 6.345292 6.454045 2.261149 1.095346 2.859275 2.211635 4.070274 2.994005 5.068226 4.247049 5.143075 3.957329 6.784914 6.997742 3.152529 0.000000 4.136471 5.806174 4.880955 2.763967 4.570564 2.697129 4.004096 2.175656 4.767389 1.095106 3.431976 2.174943 3.914154 3.452084 6.858747 2.554226 5.869060 2.450450 4.497050 0.000000 2.639377 5.068140 5.336829 5.326008 4.665469 2.751850 2.975190 2.170099 4.468300 3.435752 1.095021 3.930724 2.179603 3.446590 6.541653 6.197834 4.949997 3.806845 2.631685 4.333457 0.000000 5.022079 7.235411 7.566106 4.572026 2.768717 4.699965 5.233334 3.432425 6.715746 3.912771 2.168390 3.451478 1.093758 2.176835 8.707654 5.869373 2.560165 5.605950 4.779708 5.007752 2.498376 0.000000 5.630603 2.060100 3.814011 9.861385 10.488605 5.769935 4.428162 6.850375 3.315550 7.696356 7.338105 8.842881 8.534040 9.226713 1.098539 9.849388 11.131568 5.948237 4.389133 7.625896 7.003302 9.074328 0.000000 4.960625 2.130550 2.749900 9.872663 10.667993 5.318683 4.112166 6.648687 2.735395 7.536836 7.281465 8.829690 8.613335 9.318595 1.102773 9.760168 11.387918 5.299807 4.465704 7.363128 6.917436 9.226046 1.816875 0.000000 5.264935 2.133389 2.717462 9.023988 10.078067 5.100654 4.091326 6.285552 2.719546 6.901755 7.094945 8.144553 8.311852 8.789984 1.103048 8.776474 10.929749 4.961829 4.432237 6.596393 6.977954 9.036035 1.817405 1.797982 0.000000 7.696042 9.201413 8.386728 2.045365 4.501493 6.299994 7.554393 5.366563 8.309275 3.950231 6.107656 3.319422 5.724294 4.442152 10.166544 1.099581 5.924365 6.070946 7.845125 3.648033 7.192901 6.617303 10.836239 10.789921 9.737326 0.000000 6.425833 7.508753 6.778816 2.134492 4.641161 4.943162 6.058170 4.219197 6.680805 2.865562 5.178692 2.770142 5.131844 4.108684 8.416610 1.107847 6.084646 4.683751 6.370315 2.349297 6.209871 6.141392 9.072859 9.077296 7.960141 1.804906 0.000000 6.282760 8.129545 7.021542 2.134483 4.633245 4.956339 6.341027 4.222397 7.068368 2.869249 5.175600 2.770856 5.124651 4.104220 9.100701 1.107747 6.071417 4.589414 6.814104 2.355759 6.194411 6.128587 9.883587 9.589911 8.721248 1.804834 1.810465 0.000000 7.061880 9.478159 9.590300 4.632349 2.134303 6.594861 7.395808 5.179714 8.860515 5.122332 4.213849 4.102172 2.867725 2.768088 10.931730 6.070127 1.107526 7.317030 7.053431 6.128290 4.730709 2.353550 11.334719 11.462402 11.165727 6.490681 6.657741 6.392784 0.000000 7.197515 8.962112 9.428678 4.641399 2.134341 6.595822 7.164133 5.185241 8.566703 5.131371 4.217698 4.109050 2.871234 2.770235 10.381737 6.084170 1.107590 7.390478 6.631825 6.140402 4.748571 2.361743 10.646346 11.049880 10.596615 6.504161 6.422492 6.659203 1.810395 0.000000 8.315848 10.359550 10.534484 4.501604 2.045274 7.597656 8.420022 6.114436 9.810776 5.722617 5.360980 4.442199 3.953453 3.318288 11.761148 5.923794 1.099583 8.232562 8.047011 6.615766 6.046402 3.654079 12.116030 12.409433 11.879810 6.080250 6.504849 6.490509 1.805214 1.805212 0.000000 C12H14O5 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 0 0 0 0 0 0 224.1253999999999 AuxInfo=1/0/N:17,16,15,11,13,10,8,14,12,6,7,9,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.1/rA:31OOO1OOCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s6;s2s3s7;s8;s8;s4s10;s11;s5s12s13;s2;s4;s5;s6;s7;s10;s11;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9093686 0.1855066 0.1673927 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= 8515 NPrTT= 43764 LenC2= 7281 LenP2D= 23587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.71D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 189 189 189 189 189 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -840.423454592969 -840.495270615142 -0.071816022173 -840.541397621564 -0.046127006422 -840.195983751714 0.345413869851 -840.645294149128 -0.449310397414 -840.669842549570 -0.024548400443 -840.674028926983 -0.004186377413 -840.674160375777 -0.000131448794 -840.674170643019 -0.000010267242 -840.674174968479 -0.000004325460 -840.674191516668 -0.000016548189 -840.674191378786 0.000000137882 -840.674191674278 -0.000000295492 -840.674191707652 -0.000000033374 -840.674191719651 -0.000000011998 -840.674191719908 -0.000000000257 -840.674191719962 -0.000000000054 -840.674191719962 -0.000000000001 -840.674191720 18 8.368463949827e+02 -4.268146011412e+03 1.439853957049e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024016. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.86D-15 1.04D-09 XBig12= 4.24D+02 1.02D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.86D-15 1.04D-09 XBig12= 1.78D+02 2.74D+00. 93 vectors produced by pass 2 Test12= 8.86D-15 1.04D-09 XBig12= 9.07D-01 1.16D-01. 93 vectors produced by pass 3 Test12= 8.86D-15 1.04D-09 XBig12= 5.10D-04 1.67D-03. 67 vectors produced by pass 4 Test12= 8.86D-15 1.04D-09 XBig12= 3.28D-08 1.38D-05. 7 vectors produced by pass 5 Test12= 8.86D-15 1.04D-09 XBig12= 2.95D-12 1.58D-07. 3 vectors produced by pass 6 Test12= 8.86D-15 1.04D-09 XBig12= 8.80D-16 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 449 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.173 -3.093 150.845 4.658 -3.496 96.736 363.160 5.356 290.676 28.589 -11.821 174.096 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1547.300S Fri Mar 2 04:39:00 2018 -18.81846 -18.79464 -18.79402 -18.78737 -18.76959 -10.03708 -9.97149 -9.96929 -9.96882 -9.96839 -9.95719 -9.95226 -9.95217 -9.91964 -9.91278 -9.91104 -9.90590 -1.01819 -0.98025 -0.97577 -0.96317 -0.93907 -0.78264 -0.70778 -0.69264 -0.68749 -0.65054 -0.64102 -0.62535 -0.59016 -0.55360 -0.52810 -0.50970 -0.49319 -0.48053 -0.45934 -0.44540 -0.43400 -0.43057 -0.41941 -0.41248 -0.40985 -0.40880 -0.39785 -0.38821 -0.37913 -0.37364 -0.36511 -0.35405 -0.35048 -0.33849 -0.32536 -0.31498 -0.30631 -0.28975 -0.28068 -0.27481 -0.26711 -0.26572 -0.24503 -0.22377 -0.21554 -0.18074 -0.07425 -0.03793 -0.03363 0.02580 0.03318 0.05048 0.05888 0.07057 0.08430 0.08779 0.09344 0.09885 0.10452 0.11479 0.12070 0.13708 0.14714 0.15269 0.16262 0.16624 0.16690 0.16769 0.17590 0.17959 0.18690 0.19511 0.20692 0.21691 0.22214 0.22644 0.23422 0.23618 0.24779 0.25331 0.26124 0.27610 0.27851 0.29038 0.29580 0.29902 0.30298 0.30668 0.31777 0.32178 0.32982 0.33783 0.34743 0.35661 0.36337 0.36980 0.38149 0.38296 0.40142 0.40538 0.41159 0.41637 0.43047 0.43896 0.45339 0.46740 0.47007 0.48969 0.50325 0.51740 0.52831 0.53698 0.55722 0.59090 0.60149 0.63246 0.64833 0.66448 0.67498 0.68787 0.71198 0.72652 0.73325 0.74980 0.76027 0.78405 0.81513 0.82390 0.83796 0.84030 0.84873 0.85493 0.86707 0.89282 0.90232 0.93987 0.95138 0.97347 0.99824 1.01721 1.03500 1.03813 1.04477 1.04710 1.05025 1.05735 1.07646 1.08629 1.10114 1.11408 1.13661 1.14749 1.18166 1.23909 1.27907 1.35136 1.37321 1.40440 1.47492 1.61854 1.65614 1.71519 1.78127 1.79745 22.25976 22.38602 22.49657 22.50928 22.51130 22.52411 22.57569 22.60639 22.64256 22.67975 22.72264 22.78833 41.48397 41.49421 41.53747 41.55399 41.56342 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 26 27 28 29 30 31 O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.275254 -0.267797 -0.227215 -0.241497 -0.234505 -0.276235 -0.230024 0.543566 0.272597 -0.551379 -0.397808 0.218992 -0.335304 0.199179 -0.503569 -0.537952 -0.538509 0.259400 0.266919 0.249074 0.255773 0.243767 0.236940 0.247027 0.242577 0.248830 0.219805 0.221971 0.221837 0.220588 0.248211 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O C C C C C C C C C C C C -0.275254 -0.267797 -0.227215 -0.241497 -0.234505 -0.016835 0.036895 0.543566 0.272597 -0.302306 -0.142035 0.218992 -0.091537 0.199179 0.222974 0.152654 0.152126 0.00000 2.13968503e-01 -3.47909393e-02 1.18739902e+00 2.26173007e+02 -3.09301583e+00 1.50844861e+02 4.65793150e+00 -3.49597002e+00 9.67364835e+01 -6.3792 -0.0005 -0.0001 0.0003 2.8246 6.3214 20.5095 37.0270 55.5260 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2439 36.9682 55.5117 72.2421 87.8841 91.9351 109.1032 145.7435 152.0857 167.7727 183.6637 205.0403 236.0339 244.7913 264.0557 285.5466 319.5213 327.3213 363.7338 394.1354 429.1766 461.8200 475.1895 562.4410 591.9183 616.8957 650.7393 690.9890 726.6942 740.0937 753.0053 756.4743 808.8409 815.4578 850.1698 872.6756 912.3816 927.8331 963.6586 982.6140 1000.8387 1060.9353 1091.1361 1111.9016 1112.2147 1113.0236 1123.4800 1138.4399 1146.1966 1148.6141 1157.2057 1175.4084 1202.9342 1227.7460 1261.5184 1286.0122 1307.4001 1370.0743 1404.9154 1420.6846 1424.1160 1437.3375 1450.2437 1452.2263 1462.3292 1467.9180 1468.6021 1470.9735 1471.9874 1511.8834 1591.5471 1612.5162 1642.9818 2957.1602 2959.0967 3005.9611 3044.4229 3047.2318 3092.8915 3108.3204 3127.4010 3127.6012 3136.0528 3145.5462 3147.1188 3153.2142 3168.1206 4.8236 4.7155 5.1141 3.2078 1.2079 3.2525 3.4186 4.7538 4.0046 3.8673 3.5997 2.5272 1.3389 3.8988 1.6594 2.8522 4.6744 4.9862 4.2144 6.4041 4.9250 3.1507 7.0656 5.5143 4.8755 4.3965 7.0322 5.5784 5.5200 3.2291 5.8171 5.5632 1.8829 3.7591 1.9353 4.2113 3.9311 1.4566 6.0030 8.4137 4.4527 1.3022 1.2392 1.2616 1.2607 1.2723 2.4303 2.4740 1.6204 1.4520 1.4217 1.5584 2.3824 1.7847 2.3223 1.4983 1.9437 2.7923 5.0284 1.5131 1.3929 1.1876 1.6837 1.0501 1.0521 1.0501 1.0510 1.0813 1.0614 2.9048 7.3125 6.4403 9.7977 1.0332 1.0331 1.0296 1.1038 1.1039 1.0898 1.1046 1.0991 1.0991 1.0905 1.0880 1.0901 1.1048 1.0953 0.0012 0.0038 0.0093 0.0099 0.0055 0.0162 0.0240 0.0595 0.0546 0.0641 0.0715 0.0626 0.0439 0.1376 0.0682 0.1370 0.2812 0.3148 0.3285 0.5861 0.5345 0.3959 0.9400 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