Gaussian 09 GINC-KIMIK2022 CBGUSER 000223601 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.17669999999987 0 1 AuxInfo=1/0/N:16,13,19,17,18,14,15,11,12,9,10,8,5,4,7,6,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s1s3;s2s5s6;;s5;s5;s8s9;s8s10;s3;s4;s4;s8;s14;s15;s17s18;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18236.inp" -scrdir="/scratch/" chk=000223601.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 000223601 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 16 16 14 12 12 12 12 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 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 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 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 R33 R34 R35 1 2 3 3 3 4 4 5 5 5 6 8 8 8 9 9 10 10 11 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 6 7 4 6 13 14 15 7 9 10 7 11 12 16 11 20 12 21 22 23 24 25 26 17 27 18 28 29 30 31 19 32 19 33 34 1.2183 1.2094 1.4463 1.3951 1.4849 1.4064 1.4075 1.4762 1.405 1.4083 1.5558 1.4055 1.4067 1.4918 1.3937 1.0966 1.392 1.0938 1.089 1.0885 1.1026 1.1037 1.1081 1.3957 1.0932 1.3964 1.0871 1.0987 1.099 1.1018 1.3988 1.0901 1.3982 1.0895 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 A56 A57 4 4 6 3 3 14 7 7 9 1 1 3 2 2 5 11 11 12 5 5 11 5 5 12 8 8 9 8 8 10 3 3 3 24 24 25 4 4 17 4 4 18 8 8 8 29 29 30 14 14 19 15 15 19 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 6 13 13 14 15 15 9 10 10 3 7 7 5 6 6 12 16 16 11 20 20 12 21 21 9 22 22 10 23 23 24 25 26 25 26 26 17 27 27 18 28 28 29 30 31 30 31 31 19 32 32 19 33 33 18 34 34 121.9795 117.4618 120.539 120.271 119.3487 120.3803 122.4471 118.0914 119.4499 123.0197 120.2079 116.7525 124.5239 119.7306 115.7452 119.5035 120.2556 120.2341 120.1469 120.1579 119.6871 120.3847 119.2038 120.4111 120.384 119.9918 119.6232 120.1187 119.9999 119.8796 111.0607 111.0102 110.7791 108.4734 108.9773 106.392 119.3723 120.3196 120.2959 119.3325 120.904 119.7574 112.5926 112.529 110.5686 106.9465 106.9535 106.9111 120.5729 119.4562 119.9709 120.5661 119.5284 119.9047 119.7694 120.1003 120.1296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 6 6 13 13 4 4 13 13 4 4 4 6 6 6 3 3 15 15 3 3 14 14 9 9 10 10 7 7 10 10 7 7 9 9 1 1 3 3 12 12 16 16 11 11 16 16 11 11 11 12 12 12 5 5 20 20 5 5 21 21 4 4 27 27 4 4 28 28 14 14 32 32 15 15 33 33 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 4 4 4 4 6 6 6 6 13 13 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 7 9 9 9 9 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 16 16 16 16 16 16 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 14 15 14 15 1 7 1 7 24 25 26 24 25 26 17 27 17 27 18 28 18 28 2 6 2 6 11 20 11 20 12 21 12 21 2 5 2 5 9 22 9 22 10 23 10 23 29 30 31 29 30 31 8 22 8 22 8 23 8 23 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 34 -37.0592 142.8577 141.3323 -38.7508 3.3356 -175.0426 -175.0073 6.6146 102.0365 -18.7356 -136.7095 -79.5476 159.6803 41.7063 -179.4817 1.7827 0.6022 -178.1334 179.1892 -1.7098 -0.894 178.207 -161.5153 18.2675 17.2369 -162.9803 179.76 0.7986 1.0241 -177.9373 179.8822 -0.3476 -1.327 178.4432 113.5632 -66.2308 -68.0104 112.1957 -0.479 179.1576 -179.5299 0.1067 0.1782 -179.3275 179.2292 -0.2765 -151.3228 -30.3658 89.1075 29.6333 150.5903 -89.9364 -0.1271 -179.765 178.8393 -0.7986 0.7271 -179.7666 -179.0403 0.466 0.1311 -179.8622 178.867 -1.1263 0.4571 -179.8708 -178.6544 1.0177 -0.5655 179.7379 179.4277 -0.2689 0.2671 179.9636 -179.4038 0.2927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9068 LenP2D= 29362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.05D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00392 0.00574 0.00848 0.00934 0.01190 0.01547 0.01700 0.01746 0.01912 0.02000 0.02006 0.02043 0.02065 0.02072 0.02083 0.02094 0.02103 0.02110 0.02111 0.02114 0.02121 0.02125 0.02129 0.02142 0.03848 0.04509 0.07142 0.07229 0.07332 0.07436 0.15399 0.15572 0.15717 0.15990 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16008 0.16046 0.16059 0.16110 0.16181 0.20368 0.21958 0.21994 0.22064 0.22753 0.23384 0.24188 0.24286 0.24840 0.24916 0.25005 0.25751 0.27056 0.28566 0.32499 0.32941 0.33312 0.33432 0.33518 0.33549 0.33807 0.33874 0.34068 0.34281 0.34393 0.34811 0.34886 0.34939 0.35016 0.35094 0.35158 0.35744 0.36974 0.38552 0.40976 0.41212 0.41646 0.41889 0.44622 0.44776 0.44816 0.45609 0.45693 0.45949 0.46515 0.48711 0.49357 0.52914 0.75303 0.98147 RFO step: Lambda=-3.52791347D-08. 1 2 0.00062492 0.00000020 0.00000015 0.00000010 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 R33 R34 R35 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 A53 A54 A55 A56 A57 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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.40505 2.40128 2.73191 2.63493 2.80535 2.68698 2.68518 2.81066 2.68801 2.68942 2.91971 2.68430 2.68839 2.86575 2.66075 2.06766 2.65541 2.06984 2.07192 2.07214 2.09063 2.08272 2.07262 2.66482 2.06012 2.66702 2.06731 2.08618 2.08598 2.09331 2.67181 2.07040 2.66892 2.07051 2.06960 2.12673 2.04646 2.10548 2.11888 2.08431 2.07955 2.14224 2.06446 2.07590 2.17929 2.02900 2.07331 2.14180 2.07974 2.05768 2.06428 2.10909 2.10958 2.09703 2.09293 2.09297 2.10271 2.06432 2.11615 2.11550 2.08107 2.08656 2.11091 2.08191 2.09036 1.94403 1.90725 1.91908 1.90205 1.90548 1.88492 2.09181 2.09559 2.09576 2.10133 2.10468 2.07712 1.94870 1.94839 1.93060 1.89047 1.87087 1.87134 2.11212 2.07655 2.09450 2.10262 2.08243 2.09813 2.07893 2.10246 2.10180 -0.56095 2.61293 2.68199 -0.42732 -0.02464 3.05402 3.01224 -0.19229 1.36844 -0.73404 -2.80007 -1.67311 2.50759 0.44157 -3.11402 0.03532 -0.00463 -3.13847 3.11344 -0.03974 0.00340 3.13341 3.13513 -0.10294 0.03046 3.07557 -3.09995 0.06562 0.00449 -3.11312 3.10467 -0.03243 -0.00144 -3.13854 2.01962 -1.02902 -1.06440 2.17014 0.00814 3.13960 -3.11042 0.02105 -0.00502 3.13660 3.11353 -0.02804 -2.63675 -0.51771 1.56456 0.52848 2.64752 -1.55340 -0.00798 -3.13942 3.10963 -0.02181 0.00178 -3.13984 3.13875 -0.00287 0.00177 3.13855 3.13561 -0.01078 0.00074 3.13930 -3.12945 0.00910 0.00238 3.14094 -3.13436 0.00420 -0.00363 3.14099 3.14103 0.00247 -0.00001 -0.00007 0.00000 -0.00003 0.00002 0.00000 0.00003 0.00001 0.00001 0.00000 0.00006 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00003 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00007 -0.00001 -0.00002 0.00005 -0.00003 -0.00002 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00004 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00007 -0.00004 -0.00007 0.00003 0.00004 0.00001 0.00001 -0.00002 -0.00007 0.00002 0.00003 0.00002 -0.00008 0.00005 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00007 -0.00008 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00001 0.00005 0.00005 0.00002 -0.00006 -0.00003 -0.00003 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00003 -0.00024 -0.00024 -0.00002 -0.00020 0.00027 0.00009 0.00051 0.00048 0.00058 0.00024 0.00021 0.00030 0.00003 0.00009 0.00003 0.00010 -0.00006 -0.00003 -0.00006 -0.00003 -0.00011 -0.00022 -0.00011 -0.00023 0.00004 0.00002 0.00005 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00009 0.00019 0.00026 0.00037 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00006 0.00003 0.00007 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00005 -0.00004 -0.00003 -0.00002 -0.00003 -0.00006 -0.00004 -0.00007 0.00002 0.00002 -0.00004 -0.00005 0.00004 0.00003 0.00001 0.00000 -0.00005 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00000 -0.00006 0.00004 0.00003 0.00007 0.00001 0.00001 0.00000 0.00015 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00011 0.00011 -0.00020 0.00006 0.00001 -0.00007 -0.00001 0.00000 0.00001 0.00007 -0.00001 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00006 -0.00010 0.00006 0.00005 0.00005 0.00001 -0.00003 0.00002 0.00005 -0.00001 -0.00004 -0.00001 0.00000 0.00003 0.00001 -0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00072 0.00072 0.00062 0.00062 -0.00022 0.00005 -0.00011 0.00017 0.00017 0.00013 0.00017 0.00005 0.00001 0.00005 0.00014 0.00011 0.00015 0.00011 -0.00009 -0.00019 -0.00010 -0.00019 -0.00050 -0.00047 -0.00036 -0.00033 0.00007 0.00009 -0.00008 -0.00006 -0.00007 -0.00007 0.00007 0.00007 -0.00062 -0.00064 -0.00087 -0.00090 0.00002 0.00003 0.00000 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00075 0.00075 0.00077 0.00073 0.00073 0.00075 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00011 -0.00007 -0.00008 -0.00004 0.00001 -0.00003 0.00010 0.00006 0.00003 0.00000 -0.00001 -0.00005 0.00002 0.00005 0.00007 0.00010 -0.00003 -0.00011 -0.00002 -0.00008 0.00009 0.00000 0.00005 -0.00003 0.00001 -0.00001 0.00016 0.00000 0.00001 -0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00009 0.00018 -0.00024 -0.00001 0.00004 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00008 0.00004 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00013 0.00006 0.00011 -0.00004 0.00000 -0.00004 0.00003 0.00002 0.00001 -0.00003 0.00003 0.00004 0.00004 -0.00006 -0.00005 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00075 0.00075 0.00038 0.00038 -0.00024 -0.00015 0.00017 0.00026 0.00067 0.00061 0.00074 0.00029 0.00022 0.00036 0.00017 0.00021 0.00018 0.00021 -0.00016 -0.00022 -0.00016 -0.00022 -0.00061 -0.00070 -0.00047 -0.00056 0.00011 0.00011 -0.00003 -0.00003 -0.00008 -0.00006 0.00006 0.00008 -0.00053 -0.00045 -0.00061 -0.00053 0.00003 0.00003 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00005 0.00076 0.00075 0.00077 0.00073 0.00072 0.00074 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00007 -0.00006 -0.00009 -0.00009 -0.00006 -0.00012 -0.00009 0.00005 0.00000 0.00012 0.00006 -0.00002 -0.00002 -0.00005 -0.00006 0.00003 0.00004 0.00009 0.00010 2.40502 2.40117 2.73189 2.63485 2.80544 2.68698 2.68523 2.81062 2.68801 2.68941 2.91987 2.68430 2.68839 2.86570 2.66076 2.06765 2.65541 2.06985 2.07191 2.07213 2.09061 2.08270 2.07265 2.66482 2.06012 2.66701 2.06729 2.08620 2.08599 2.09332 2.67181 2.07040 2.66891 2.07051 2.06960 2.12682 2.04664 2.10525 2.11887 2.08435 2.07952 2.14224 2.06447 2.07589 2.17930 2.02901 2.07330 2.14183 2.07966 2.05773 2.06429 2.10911 2.10955 2.09705 2.09294 2.09294 2.10272 2.06433 2.11613 2.11548 2.08108 2.08659 2.11090 2.08191 2.09037 1.94405 1.90722 1.91895 1.90211 1.90559 1.88488 2.09182 2.09555 2.09579 2.10135 2.10468 2.07710 1.94873 1.94843 1.93064 1.89042 1.87082 1.87132 2.11214 2.07655 2.09449 2.10262 2.08244 2.09812 2.07892 2.10246 2.10180 -0.56020 2.61368 2.68237 -0.42694 -0.02488 3.05387 3.01240 -0.19203 1.36911 -0.73344 -2.79932 -1.67283 2.50781 0.44193 -3.11384 0.03553 -0.00445 -3.13826 3.11328 -0.03996 0.00324 3.13319 3.13452 -0.10364 0.02999 3.07501 -3.09984 0.06573 0.00446 -3.11315 3.10459 -0.03249 -0.00138 -3.13847 2.01910 -1.02947 -1.06501 2.16961 0.00817 3.13963 -3.11041 0.02105 -0.00503 3.13662 3.11355 -0.02799 -2.63599 -0.51696 1.56533 0.52921 2.64824 -1.55266 -0.00800 -3.13943 3.10961 -0.02182 0.00174 -3.13991 3.13869 -0.00295 0.00167 3.13850 3.13549 -0.01087 0.00080 3.13930 -3.12933 0.00916 0.00236 3.14092 -3.13442 0.00414 -0.00359 3.14104 3.14112 0.00257 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000011 0.002954 0.000625 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.059736e-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 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 4 4 5 5 5 6 8 8 8 9 9 10 10 11 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 6 7 4 6 13 14 15 7 9 10 7 11 12 16 11 20 12 21 22 23 24 25 26 17 27 18 28 29 30 31 19 32 19 33 34 1.2727 1.2707 1.4457 1.3943 1.4845 1.4219 1.4209 1.4873 1.4224 1.4232 1.545 1.4205 1.4226 1.5165 1.408 1.0942 1.4052 1.0953 1.0964 1.0965 1.1063 1.1021 1.0968 1.4102 1.0902 1.4113 1.094 1.104 1.1039 1.1077 1.4139 1.0956 1.4123 1.0957 1.0952 -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 = 0.0001|-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 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 A53 A54 A55 A56 A57 4 4 6 3 3 14 7 7 9 1 1 3 2 2 5 11 11 12 5 5 11 5 5 12 8 8 9 8 8 10 3 3 3 24 24 25 4 4 17 4 4 18 8 8 8 29 29 30 14 14 19 15 15 19 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 6 13 13 14 15 15 9 10 10 3 7 7 5 6 6 12 16 16 11 20 20 12 21 21 9 22 22 10 23 23 24 25 26 25 26 26 17 27 27 18 28 28 29 30 31 30 31 31 19 32 32 19 33 33 18 34 34 121.8526 117.2538 120.6353 121.4026 119.4224 119.1495 122.7413 118.2851 118.9405 124.8643 116.2529 118.7918 122.716 119.1603 117.8966 118.2744 120.8422 120.87 120.1512 119.9159 119.9186 120.4766 118.2767 121.2462 121.2095 119.2367 119.5514 120.9462 119.2848 119.769 111.3847 109.2776 109.9549 108.9795 109.1758 107.9979 119.852 120.0683 120.0782 120.3973 120.589 119.0104 111.652 111.6344 110.615 108.3162 107.1927 107.22 121.0155 118.9776 120.0062 120.4713 119.3142 120.2143 119.1136 120.4621 120.4241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 6 6 13 13 4 4 13 13 4 4 4 6 6 6 3 3 15 15 3 3 14 14 9 9 10 10 7 7 10 10 7 7 9 9 1 1 3 3 12 12 16 16 11 11 16 16 11 11 11 12 12 12 5 5 20 20 5 5 21 21 4 4 27 27 4 4 28 28 14 14 32 32 15 15 33 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 4 4 4 4 6 6 6 6 13 13 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 7 9 9 9 9 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 16 16 16 16 16 16 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 14 15 14 15 1 7 1 7 24 25 26 24 25 26 17 27 17 27 18 28 18 28 2 6 2 6 11 20 11 20 12 21 12 21 2 5 2 5 9 22 9 22 10 23 10 23 29 30 31 29 30 31 8 22 8 22 8 23 8 23 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 -32.1401 149.7098 153.6666 -24.4835 -1.4116 174.9824 172.5884 -11.0177 78.4056 -42.0575 -160.4321 -95.8623 143.6745 25.2999 -178.4201 2.0238 -0.265 -179.8212 178.3867 -2.2767 0.1946 179.5312 179.6299 -5.8982 1.7451 176.217 -177.6142 3.7599 0.2573 -178.3686 177.8845 -1.8583 -0.0825 -179.8253 115.7159 -58.9586 -60.9854 124.3401 0.4661 179.886 -178.2139 1.2059 -0.2875 179.7137 178.3922 -1.6066 -151.0748 -29.6626 89.6427 30.2795 151.6917 -89.003 -0.4573 -179.8753 178.1686 -1.2495 0.1019 -179.8994 179.837 -0.1643 0.1011 179.8259 179.6573 -0.6179 0.0426 179.8686 -179.3044 0.5216 0.1362 179.9627 -179.5858 0.2407 -0.2078 179.9657 179.9678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 238.17669999999987 AuxInfo=1/0/N:16,13,19,17,18,14,15,11,12,9,10,8,5,4,7,6,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s1s3;s2s5s6;;s5;s5;s8s9;s8s10;s3;s4;s4;s8;s14;s15;s17s18;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.280389 0.000000 2.298490 3.069801 0.000000 2.833173 4.466050 1.446286 0.000000 3.105576 2.380294 3.542962 4.792257 0.000000 1.218334 2.397864 1.395098 2.485008 2.568124 0.000000 2.410899 1.209439 2.514171 3.875430 1.476240 1.555846 0.000000 5.429980 5.048399 6.064665 7.122822 2.810192 5.184912 4.285676 0.000000 3.026197 3.624857 3.963524 4.915374 1.404965 2.942441 2.525622 2.428879 0.000000 4.484224 2.855031 4.654331 5.987470 1.408254 3.842155 2.473925 2.425182 2.429539 0.000000 4.358439 4.791687 5.264597 6.158324 2.425492 4.325967 3.794642 1.405543 1.393675 2.797444 0.000000 5.472961 4.240342 5.800860 7.041662 2.429775 4.981613 3.761307 1.406693 2.803323 1.391982 2.429353 0.000000 3.632914 3.006777 1.484890 2.505470 3.870976 2.501285 2.856234 6.330975 4.633212 4.608288 5.822297 5.800004 0.000000 2.802728 5.086878 2.473942 1.406396 5.486070 2.992903 4.520727 7.830547 5.464757 6.791053 6.733790 7.847174 3.711608 0.000000 4.107921 5.495174 2.463384 1.407505 5.647163 3.672304 4.900141 7.720544 5.711147 6.728603 6.808226 7.678699 2.945739 2.441566 0.000000 6.813219 6.513335 7.488881 8.480747 4.301947 6.638753 5.777335 1.491774 3.794174 3.791168 2.512742 2.513459 7.737219 9.182534 8.988444 0.000000 4.062630 6.477175 3.745701 2.418960 6.789553 4.357346 5.896617 8.986542 6.633774 8.107883 7.822675 9.104666 4.851181 1.395674 2.802808 10.275741 0.000000 5.046153 6.799955 3.739343 2.420048 6.921578 4.846398 6.190969 8.895369 6.839796 8.058288 7.890252 8.964015 4.298412 2.802901 1.396395 10.108301 2.419390 0.000000 5.034949 7.224127 4.243244 2.797026 7.422220 5.128289 6.616449 9.476002 7.249798 8.674561 8.352610 9.612850 5.092556 2.427004 2.427037 10.708696 1.398756 1.398170 0.000000 2.303600 3.942172 3.615827 4.315601 2.173566 2.580222 2.764012 3.420171 1.096572 3.426351 2.158377 3.899710 4.596578 4.672066 5.175373 4.669842 5.761242 6.176503 6.436856 0.000000 4.967903 2.557428 4.847172 6.263124 2.163965 4.170076 2.659888 3.419990 3.416850 1.093812 3.891101 2.162287 4.530314 7.110115 7.006203 4.673848 8.463877 8.378992 9.031036 4.325108 0.000000 4.772209 5.739398 5.859172 6.557448 3.410173 4.947930 4.673942 2.166051 2.151440 3.886407 1.089014 3.417812 6.565538 7.020348 7.146552 2.723546 7.979874 8.094689 8.480508 2.475103 4.979997 0.000000 6.500486 4.907703 6.698485 7.982381 3.415208 5.943744 4.625521 2.166713 3.891762 2.152196 3.417175 1.088457 6.529165 8.839778 8.571674 2.724175 10.111958 9.883214 10.590378 4.988100 2.487929 4.319636 0.000000 4.101828 3.338437 2.144123 3.122337 3.653329 2.960059 3.031969 5.771763 4.373387 4.211318 5.386332 5.252479 1.102578 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:16,13,19,17,18,14,15,11,12,9,10,8,5,4,7,6,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s1s3;s2s5s6;;s5;s5;s8s9;s8s10;s3;s4;s4;s8;s14;s15;s17s18;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.327267 0.000000 2.364909 3.074194 0.000000 2.890771 4.427735 1.445662 0.000000 3.056987 2.422766 3.676402 4.953378 0.000000 1.272699 2.432093 1.394347 2.482280 2.598015 0.000000 2.397188 1.270701 2.531112 3.882286 1.487335 1.545042 0.000000 5.417577 5.119715 6.309989 7.459869 2.858573 5.279595 4.344624 0.000000 3.086211 3.714362 4.027092 5.057139 1.422431 2.987232 2.554201 2.464333 0.000000 4.380857 2.854667 4.901812 6.256338 1.423179 3.895046 2.498736 2.460568 2.451111 0.000000 4.403115 4.875206 5.399576 6.395442 2.453109 4.395141 3.834035 1.420470 1.408009 2.818474 0.000000 5.385340 4.259333 6.077021 7.375850 2.455311 5.053101 3.797570 1.422633 2.824387 1.405185 2.440515 0.000000 3.694907 3.113713 1.484529 2.501865 3.985779 2.501520 2.906960 6.511916 4.536761 4.951598 5.796897 6.126215 0.000000 2.839436 5.021617 2.500761 1.421887 5.556724 2.996953 4.492519 8.043628 5.601353 6.884087 6.932235 7.998954 3.781717 0.000000 4.209147 5.497176 2.475321 1.420934 5.955571 3.709144 4.979285 8.297315 5.957400 7.227439 7.206272 8.282693 2.876221 2.451338 0.000000 6.819836 6.606137 7.775694 8.879153 4.374792 6.760482 5.860935 1.516489 3.853604 3.850803 2.554645 2.556857 7.953480 9.446525 9.660133 0.000000 4.124859 6.416830 3.783259 2.450800 6.916164 4.385601 5.895810 9.300405 6.840170 8.266529 8.116053 9.343497 4.914011 1.410159 2.815996 10.658165 0.000000 5.162879 6.796505 3.771907 2.457708 7.242244 4.901477 6.276172 9.522711 7.136809 8.556129 8.353586 9.589273 4.265560 2.827752 1.411324 10.850031 2.436553 0.000000 5.138812 7.199487 4.291717 2.846523 7.667503 5.184227 6.672351 9.984561 7.531509 9.024711 8.769598 10.074903 5.122945 2.458093 2.451144 11.316319 1.413863 1.412332 0.000000 2.496866 4.055234 3.545433 4.333844 2.184695 2.608543 2.789926 3.451575 1.094156 3.445356 2.171741 3.918304 4.296943 4.801594 5.206017 4.724933 5.950395 6.283576 6.614642 0.000000 4.819132 2.499658 5.107513 6.515209 2.168426 4.203147 2.669505 3.459369 3.435166 1.095312 3.913595 2.184258 5.004365 7.148687 7.503398 4.739319 8.555939 8.855718 9.331487 4.339852 0.000000 4.872550 5.842357 5.953569 6.773404 3.444068 5.021695 4.720070 2.177430 2.169651 3.914880 1.096412 3.434926 6.437733 7.252310 7.490903 2.755266 8.318106 8.529379 8.912286 2.494587 5.009985 0.000000 6.392447 4.911729 7.018999 8.360034 3.447007 6.023270 4.667414 2.179993 3.920916 2.169556 3.435005 1.096529 6.957180 8.996662 9.260172 2.758967 10.359849 10.591125 11.098805 5.014818 2.517822 4.342015 0.000000 4.202644 3.865728 2.150687 2.946676 4.190001 3.083008 3.447995 6.374690 4.495832 5.146717 5.616085 6.148669 1.106313 4.335762 2.939471 7.727925 5.350655 4.309815 5.355027 4.228159 5.346645 6.149687 6.994828 0.000000 4.441232 3.783070 2.121047 2.655320 5.018614 3.328786 3.821915 7.594212 5.621624 5.925879 6.896296 7.145713 1.102127 3.878785 2.743614 9.039583 4.831189 3.987973 4.890263 5.342373 5.856024 7.530414 7.931339 1.797697 0.000000 3.891287 2.308132 2.125584 3.400886 3.493700 2.620566 2.409130 6.044420 4.339328 4.219579 5.546156 5.454128 1.096782 4.530569 3.953592 7.497795 5.769829 5.335431 6.118175 4.363388 4.107079 6.332840 6.186945 1.795544 1.778934 0.000000 2.276675 4.634570 2.737078 2.182551 5.185905 2.737068 4.136454 7.682496 5.305597 6.464656 6.632996 7.586561 4.139558 1.090169 3.442170 9.088125 2.172087 3.917893 3.442947 4.584779 6.703699 7.009161 8.559874 4.818843 4.364907 4.670713 0.000000 4.732470 5.520703 2.706835 2.190409 5.928328 4.005783 5.039321 8.153671 5.961054 7.107449 7.138263 8.116692 2.548642 3.449326 1.093974 9.483843 3.909799 2.164752 3.433854 5.316661 7.369182 7.445570 9.052784 2.287819 2.401354 3.634233 4.357044 0.000000 7.595879 6.940285 8.357838 9.544727 4.898357 7.400862 6.348207 2.180340 4.613982 4.109640 3.429893 2.724394 8.368132 10.199095 10.289704 1.103961 11.451291 11.534688 12.078623 5.562503 4.829090 3.751094 2.517834 8.126978 9.426642 7.812717 9.858475 10.029984 0.000000 7.114141 7.230428 8.009473 9.010881 4.896807 7.085023 6.363334 2.180038 4.109511 4.611073 2.719731 3.433759 8.195724 9.607867 9.678236 1.103853 10.741613 10.807527 11.306732 4.809788 5.571956 2.510455 3.756746 7.841815 9.290838 7.861458 9.338036 9.470570 1.789733 0.000000 7.089628 7.057195 8.325892 9.390261 4.862073 7.196004 6.327418 2.170189 4.339638 4.334695 3.080336 3.077795 8.646708 9.814408 10.269478 1.107730 11.011456 11.419638 11.768786 5.162747 5.180316 3.186967 3.184819 8.512160 9.731491 8.188739 9.354809 10.190764 1.780094 1.780319 0.000000 4.578899 7.043453 4.662037 3.437883 7.538903 5.058076 6.544558 9.876833 7.442993 8.874932 8.689436 9.936728 5.878375 2.164692 3.911562 11.210256 1.095606 3.432311 2.179149 6.547746 9.161198 8.860564 10.948223 6.376007 5.807489 6.661125 2.487385 5.005397 12.046856 11.315293 11.470384 0.000000 6.173879 7.649854 4.643174 3.445018 8.062178 5.838737 7.144252 10.242166 7.918990 9.347377 9.076356 10.341023 4.890875 3.923375 2.169444 11.527976 3.434005 1.095664 2.180050 7.075835 9.652269 9.205729 11.331261 4.763861 4.523500 5.978575 5.013527 2.478319 12.182193 11.420488 12.155493 4.344733 0.000000 6.136746 8.279171 5.386868 3.941709 8.733946 6.257651 7.756463 10.997621 8.545163 10.101152 9.750373 11.132692 6.185196 3.449683 3.444623 12.300690 2.183682 2.181896 1.095187 7.594263 10.419175 9.830991 12.165491 6.379273 5.893018 7.190676 4.346116 4.336937 13.087662 12.251619 12.734734 2.517002 2.518310 0.000000 0.9687533 0.1617094 0.1540923 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= 211 211 211 211 211 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 8960 LenP2D= 28965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.76D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -822.439905044492 -822.330797532804 0.109107511688 -822.688225621629 -0.357428088825 -822.694843292127 -0.006617670498 -822.761913177649 -0.067069885522 -822.811367674804 -0.049454497155 -822.812544662218 -0.001176987414 -822.813006639301 -0.000461977083 -822.813064496473 -0.000057857173 -822.813305334229 -0.000240837756 -822.813304860283 0.000000473946 -822.813306097235 -0.000001236952 -822.813306268005 -0.000000170769 -822.813306364861 -0.000000096857 -822.813306376710 -0.000000011848 -822.813306377062 -0.000000000352 -822.813306377089 -0.000000000026 -822.813306377074 0.000000000015 -822.813306377 18 8.196076198487e+02 -4.534302156137e+03 1.583158467011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.77197387e-01 -1.29671411e+00 8.57635913e-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 32 33 34 8 8 7 6 6 6 6 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 1 -0.004323196 -0.003980761 -0.074812774 0.007860783 0.074059517 0.040187028 -0.005388346 0.005203344 0.011391624 0.014901855 0.006192139 0.000908505 -0.001102293 0.006078501 -0.000927663 0.004908909 0.001021607 0.062679664 -0.016950060 -0.065649456 -0.034081946 0.004879708 -0.005392937 -0.000241514 -0.012635866 -0.006338260 -0.008851958 0.002017550 0.009403755 0.007709410 -0.000557998 -0.002344484 -0.002531673 0.001841949 0.002037485 0.002658204 0.003211121 0.004304322 0.005812880 0.004505244 0.008187265 -0.007720849 0.003002995 0.000609416 0.003161392 0.010698536 -0.007938927 -0.001954460 -0.005121403 0.002333603 -0.007980808 -0.004488902 -0.007276492 0.006766293 -0.009429059 -0.004275344 -0.003159814 0.001246022 0.000997162 0.001465122 -0.001457577 0.001190102 0.000669708 0.000734582 -0.003613678 -0.002873149 0.004407209 -0.000326227 0.002799664 0.001440133 -0.001217519 0.002711175 -0.000167526 -0.002224510 -0.004327419 -0.000805645 -0.004923527 -0.002674990 -0.001242833 -0.000835844 0.002261330 0.003228958 -0.000985756 0.004033632 0.001782929 0.001187416 0.003396022 -0.001915556 -0.002588514 -0.002059110 0.002970841 0.001120167 -0.002782864 -0.001778851 0.001395524 -0.002949981 -0.001609680 -0.003114498 0.002515212 -0.004664536 -0.002294594 -0.001195891 0.074812774 0.015502199 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -822.828025411511 -822.828077445235 -0.000052033723 -822.828076861762 0.000000583473 -822.828057473048 0.000019388714 -822.828057029460 0.000000443588 -822.828057780058 -0.000000750598 -822.828058085288 -0.000000305230 -822.828058141563 -0.000000056275 -822.828058142870 -0.000000001307 -822.828058143229 -0.000000000360 -822.828058143243 -0.000000000013 -822.828058143 11 8.186922488758e+02 -4.496745339947e+03 1.564913854386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.765795 -18.751306 -14.059865 -10.011981 -10.000479 -9.956803 -9.938562 -9.935087 -9.926510 -9.920945 -9.918256 -9.916279 -9.915784 -9.913751 -9.912354 -9.908933 -9.908233 -9.905996 -9.904091 -0.971494 -0.949218 -0.877547 -0.793349 -0.776418 -0.722230 -0.690217 -0.686930 -0.683050 -0.657311 -0.647699 -0.606921 -0.567834 -0.559671 -0.549869 -0.528559 -0.503666 -0.475254 -0.468063 -0.435965 -0.432279 -0.424979 -0.419105 -0.405458 -0.401034 -0.392785 -0.385978 -0.384969 -0.384185 -0.377282 -0.374843 -0.357386 -0.355391 -0.348138 -0.343215 -0.328240 -0.322863 -0.321631 -0.311219 -0.308654 -0.305707 -0.260623 -0.247429 -0.239024 -0.231863 -0.229833 -0.202120 -0.195845 -0.109527 -0.061203 -0.047872 -0.040535 -0.022158 -0.004002 0.068626 0.083436 0.086420 0.091990 0.096071 0.100062 0.100629 0.126728 0.130096 0.131377 0.139058 0.141022 0.145208 0.147720 0.151794 0.158356 0.159491 0.166214 0.168576 0.172688 0.189521 0.201185 0.209890 0.217008 0.222117 0.229379 0.238070 0.243872 0.246793 0.253867 0.260948 0.273422 0.274439 0.283422 0.285351 0.289638 0.299240 0.309256 0.320631 0.322487 0.329698 0.333757 0.339715 0.342456 0.352033 0.356039 0.362481 0.364928 0.377337 0.379660 0.380399 0.387675 0.390403 0.399568 0.401693 0.404846 0.409551 0.418746 0.420821 0.423792 0.427794 0.429561 0.439176 0.447245 0.460422 0.473937 0.481078 0.491664 0.496366 0.518072 0.531197 0.533855 0.546084 0.561802 0.604353 0.609996 0.617144 0.618548 0.626992 0.645509 0.651628 0.658542 0.677416 0.683503 0.706871 0.713508 0.732278 0.755613 0.773104 0.805498 0.814574 0.833960 0.872175 0.881533 0.887424 0.903651 0.909256 0.924752 0.938408 0.954835 0.961532 0.979489 0.986008 0.997301 1.024637 1.034962 1.041599 1.043197 1.061247 1.068217 1.080083 1.089920 1.119454 1.139546 1.183805 1.190967 1.195408 1.240005 1.249902 1.278840 1.309939 1.326897 1.363877 1.462408 1.483736 1.514373 1.670320 1.751347 22.272155 22.321156 22.490712 22.532017 22.544117 22.550428 22.557172 22.562647 22.577450 22.630346 22.633857 22.672213 22.677294 22.707049 22.767705 22.774251 31.519783 41.537448 41.571847 29.116811 29.117042 22.045992 15.955251 15.954440 15.957131 15.956840 15.956593 15.953514 15.954113 15.954235 15.954676 15.954598 15.954655 15.955789 15.955652 15.956114 15.954552 15.955898 2.431282 2.652067 2.084002 1.505198 1.534372 1.590616 1.619932 1.628742 1.599706 1.658856 1.532858 1.657632 1.580126 1.482436 1.493382 1.513259 1.363751 1.257144 1.320005 1.417685 1.423450 1.203924 1.411501 1.321974 1.427512 1.430172 0.992576 1.549016 1.316498 1.496584 1.340814 1.757098 1.473595 1.411701 1.277214 1.189728 1.551736 1.434707 1.437702 1.363983 1.416906 1.531789 2.145440 1.240755 1.372175 1.262497 1.642724 2.435404 1.899374 1.733153 1.421970 1.395728 1.719738 1.896663 1.579231 1.384052 1.080078 1.299734 1.444368 1.582577 1.465097 1.238596 1.071038 1.443177 1.374149 1.227777 1.351426 1.727028 1.437056 1.112348 1.394504 1.262271 1.327312 1.208783 0.963643 1.293260 1.445508 1.189441 1.456795 1.376029 1.393386 1.252016 1.401573 1.899959 1.593617 1.424292 1.595733 1.589560 1.638824 1.340762 1.525648 1.484765 1.663826 1.759748 1.608296 1.693466 1.425688 1.951356 1.706126 1.875146 1.770685 1.781860 2.172799 1.543650 2.032093 1.714056 1.878451 1.973882 1.855330 1.763447 1.795239 1.872620 2.117147 1.678949 2.064334 1.819990 2.233408 2.044094 1.773194 2.047305 1.945432 1.754988 2.078994 2.185526 1.905144 2.333545 2.559780 2.231363 1.967016 2.407084 3.324436 3.187849 2.740698 2.154480 1.880545 1.993621 2.376969 2.147400 2.759163 2.556953 2.391798 2.393520 2.664434 2.475800 2.424136 2.488970 2.796138 2.915600 2.630080 2.943790 2.941702 2.899227 2.936544 2.860114 2.887029 2.901180 2.881424 2.994984 2.917465 2.893105 2.852024 2.882415 2.826287 2.654618 2.691309 2.776074 2.709892 2.557602 2.886058 2.749465 2.586919 2.703102 2.666411 2.659832 2.757794 2.794644 2.794081 2.929415 2.984717 4.045752 5.124794 5.255760 57.410860 57.410104 57.416763 57.399668 57.400122 57.406568 57.402230 57.407237 57.403815 57.391707 57.387629 57.393330 57.391924 57.398194 57.381406 57.381284 80.070512 105.844253 105.842070 8.186922488758D+02 PT3827.500S Sun Dec 3 09:29:43 2017 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 32 33 34 O O N C C C C 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 H -0.221891 -0.164205 -0.222908 0.456219 0.332995 0.051117 -0.045055 0.467641 -0.326623 -0.364110 -0.401826 -0.398747 -0.676864 -0.328763 -0.373492 -0.820383 -0.231279 -0.221714 -0.249219 0.280031 0.267529 0.243502 0.243079 0.234873 0.250877 0.286993 0.282696 0.248529 0.229935 0.231386 0.243724 0.232698 0.229687 0.233567 0.00000 -9.95680 -9.93856 -9.93509 -9.92651 -9.92095 -9.91826 -9.91628 -9.91578 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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 32 H 1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13255 0.85913 0.97435 0.88003 1.28967 1.04684 1.03006 0.43052 0.38585 0.21590 1.13255 0.85911 0.97614 0.87919 1.34205 1.03095 0.98595 0.44166 0.24363 0.31981 1.15920 0.83102 0.82025 0.73703 0.97380 1.14151 0.95869 0.11172 0.41367 0.05604 1.17440 0.81410 0.76351 0.32320 0.79938 0.84885 0.91820 -0.07327 0.04591 -0.06393 1.17435 0.81390 0.75337 0.45308 0.89963 0.88514 0.82656 -0.11550 -0.12997 0.11111 1.17451 0.81389 0.78706 0.30721 0.87538 0.76203 0.85343 0.12656 0.17774 0.03403 1.17462 0.81364 0.78762 0.42913 0.92891 0.82305 0.71426 0.12930 0.08191 0.16813 1.17447 0.81401 0.76349 0.39642 0.90965 0.87250 0.77057 -0.13780 -0.11090 0.10843 1.17441 0.81393 0.75653 0.57519 0.95198 0.87322 0.77577 0.13133 0.07859 0.18339 1.17440 0.81399 0.75540 0.55910 0.91263 0.90644 0.78381 0.04225 0.19415 0.21119 1.17438 0.81404 0.75098 0.55416 0.90981 0.90048 0.80511 0.02827 0.21555 0.23570 1.17439 0.81404 0.75068 0.56185 0.93515 0.87726 0.80195 0.17930 0.08167 0.20290 1.17423 0.81435 0.73271 0.73244 0.97923 0.96373 0.75303 0.23320 0.20148 0.07749 1.17438 0.81407 0.75583 0.53557 0.90618 0.82578 0.88471 0.06955 0.22016 0.13368 1.17435 0.81409 0.74999 0.54228 0.90197 0.81964 0.90457 0.07033 0.18809 0.19367 1.17419 0.81432 0.72367 0.73235 0.88797 0.91877 0.92772 0.17110 0.22079 0.23254 1.17442 0.81412 0.75571 0.53444 0.89169 0.81350 0.89880 0.03204 0.15176 0.16068 1.17441 0.81413 0.75448 0.53181 0.89429 0.82238 0.88888 0.07019 0.20729 0.07283 1.17441 0.81417 0.75514 0.53184 0.91220 0.81668 0.87656 0.15915 0.15944 0.04626 0.51266 0.22521 0.51045 0.21574 0.51529 0.24858 0.51540 0.24827 0.51132 0.25954 0.51016 0.23771 0.50898 0.20780 0.51010 0.20407 0.51754 0.24197 0.50934 0.26177 0.50946 0.26135 0.50501 0.25127 0.51554 0.25517 0.51606 0.25761 0.51562 0.25363 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 32 33 34 O O N C C C C 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 H -0.244906 -0.211066 -0.202921 0.449659 0.328342 0.088159 -0.050569 0.439171 -0.314337 -0.353352 -0.388472 -0.379197 -0.661883 -0.319897 -0.358984 -0.803428 -0.227167 -0.230697 -0.245838 0.262132 0.273808 0.236131 0.236334 0.229139 0.252134 0.283220 0.285830 0.240487 0.228886 0.229188 0.243721 0.229289 0.226329 0.230753 0.00000 4.68153348e-01 -1.34890608e+00 8.10801120e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1899 -3.4286 2.0609 4.1735 -82.5689 -114.2970 -108.3579 -2.5976 -2.9290 -1.6289 19.1724 -12.5558 -6.6166 -2.5976 -2.9290 -1.6289 49.5150 11.5585 -8.4426 4.2573 -28.3466 -25.9305 -25.5572 6.6811 -17.2733 23.2811 -6992.0562 -885.2961 -746.1171 133.7788 185.3902 12.7377 -107.8256 91.8090 -101.9865 -1428.8181 -1412.9281 -266.5194 -25.6996 -5.2317 12.6244 0 -822.8280581 9.159E-9 1.728E-5 14.2542046,-9.3349029,-4.9193017,-1.9312437,-2.1776377,-1.2110556 C01 [X(C16H15N1O2)] 0.4681533 -1.3489061 0.8108011 @ -0.000011279 -0.000002881 0.000010627 0.000000600 -0.000067834 -0.000030488 -0.000006110 -0.000000842 -0.000027841 0.000025104 0.000012922 -0.000020600 0.000004738 0.000007874 -0.000004504 -0.000060635 -0.000005351 -0.000022348 0.000043507 0.000085118 0.000063672 0.000009501 -0.000014362 -0.000003201 -0.000008377 -0.000010700 0.000008947 -0.000007027 -0.000000346 -0.000002845 -0.000002796 -0.000009374 0.000008791 -0.000000770 0.000007969 0.000001979 0.000022403 -0.000004769 0.000034497 0.000001338 -0.000001318 -0.000005776 -0.000025620 -0.000007835 0.000004610 -0.000018455 0.000008194 0.000006765 0.000002160 0.000003777 -0.000001543 -0.000001157 0.000003605 0.000007957 0.000001342 -0.000004613 -0.000006631 0.000009130 -0.000001990 0.000001484 0.000003375 0.000000988 0.000003757 0.000001505 -0.000002566 0.000003588 0.000002722 0.000000134 0.000002894 -0.000000641 0.000003941 -0.000004064 -0.000002157 0.000000556 -0.000010533 -0.000000165 0.000010014 -0.000011576 0.000010442 -0.000002129 -0.000002884 -0.000001225 -0.000000958 -0.000007463 0.000003822 -0.000006110 0.000011804 0.000000687 -0.000005205 -0.000000360 0.000009812 0.000001113 0.000005234 0.000000443 0.000000015 -0.000005127 -0.000003270 -0.000000070 -0.000004360 -0.000002950 0.000003036 -0.000004464 238.17669999999987 AuxInfo=1/0/N:16,13,19,17,18,14,15,11,12,9,10,8,5,4,7,6,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s1s3;s2s5s6;;s5;s5;s8s9;s8s10;s3;s4;s4;s8;s14;s15;s17s18;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000223601 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:16,13,19,17,18,14,15,11,12,9,10,8,5,4,7,6,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s1s3;s2s5s6;;s5;s5;s8s9;s8s10;s3;s4;s4;s8;s14;s15;s17s18;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18930.inp" -scrdir="/scratch/" chk=000223601-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 000223601 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 16 16 14 12 12 12 12 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 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 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 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| 0.000154 0.000045 0.131802 0.029669 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.724845e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1290.3111349657 220 516 220 67 67 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 34 34 34 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 0 0 0 238.17669999999987 AuxInfo=1/0/N:16,13,19,17,18,14,15,11,12,9,10,8,5,4,7,6,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s1s3;s2s5s6;;s5;s5;s8s9;s8s10;s3;s4;s4;s8;s14;s15;s17s18;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.327268 0.000000 2.364909 3.074195 0.000000 2.890771 4.427735 1.445663 0.000000 3.056988 2.422766 3.676402 4.953379 0.000000 1.272699 2.432092 1.394348 2.482281 2.598015 0.000000 2.397188 1.270700 2.531112 3.882286 1.487335 1.545042 0.000000 5.417577 5.119714 6.309988 7.459870 2.858572 5.279594 4.344624 0.000000 3.086211 3.714362 4.027092 5.057139 1.422432 2.987232 2.554201 2.464333 0.000000 4.380857 2.854666 4.901812 6.256338 1.423179 3.895045 2.498736 2.460568 2.451111 0.000000 4.403116 4.875206 5.399577 6.395443 2.453110 4.395141 3.834035 1.420470 1.408010 2.818474 0.000000 5.385341 4.259333 6.077022 7.375851 2.455311 5.053101 3.797570 1.422632 2.824388 1.405185 2.440515 0.000000 3.694907 3.113713 1.484530 2.501866 3.985780 2.501521 2.906961 6.511916 4.536762 4.951599 5.796898 6.126216 0.000000 2.839436 5.021618 2.500761 1.421887 5.556725 2.996953 4.492519 8.043629 5.601354 6.884087 6.932236 7.998954 3.781718 0.000000 4.209147 5.497175 2.475320 1.420934 5.955571 3.709144 4.979285 8.297314 5.957400 7.227439 7.206272 8.282693 2.876220 2.451339 0.000000 6.819836 6.606137 7.775695 8.879154 4.374792 6.760482 5.860935 1.516489 3.853604 3.850803 2.554645 2.556857 7.953481 9.446525 9.660133 0.000000 4.124859 6.416831 3.783259 2.450799 6.916165 4.385602 5.895811 9.300405 6.840170 8.266529 8.116053 9.343498 4.914011 1.410159 2.815996 10.658166 0.000000 5.162878 6.796504 3.771906 2.457707 7.242244 4.901477 6.276171 9.522710 7.136808 8.556129 8.353586 9.589272 4.265559 2.827752 1.411325 10.850031 2.436553 0.000000 5.138812 7.199488 4.291717 2.846523 7.667504 5.184228 6.672351 9.984561 7.531509 9.024711 8.769598 10.074903 5.122945 2.458093 2.451145 11.316319 1.413863 1.412332 0.000000 2.496867 4.055234 3.545434 4.333845 2.184696 2.608544 2.789926 3.451575 1.094156 3.445357 2.171741 3.918304 4.296944 4.801595 5.206017 4.724933 5.950396 6.283576 6.614643 0.000000 4.819132 2.499658 5.107513 6.515209 2.168425 4.203146 2.669506 3.459368 3.435166 1.095311 3.913595 2.184258 5.004366 7.148687 7.503398 4.739318 8.555939 8.855718 9.331488 4.339852 0.000000 4.872550 5.842357 5.953569 6.773405 3.444068 5.021695 4.720070 2.177430 2.169651 3.914880 1.096412 3.434926 6.437734 7.252310 7.490903 2.755267 8.318106 8.529379 8.912287 2.494587 5.009986 0.000000 6.392448 4.911729 7.018999 8.360035 3.447006 6.023270 4.667415 2.179993 3.920916 2.169557 3.435005 1.096529 6.957181 8.996663 9.260172 2.758966 10.359850 10.591125 11.098806 5.014818 2.517822 4.342015 0.000000 4.202645 3.865728 2.150688 2.946676 4.190001 3.083009 3.447995 6.374691 4.495833 5.146718 5.616086 6.148670 1.106313 4.335763 2.939470 7.727926 5.350656 4.309815 5.355028 4.228160 5.346646 6.149688 6.994829 0.000000 4.441233 3.783069 2.121047 2.655321 5.018614 3.328786 3.821914 7.594212 5.621625 5.925879 6.896296 7.145713 1.102126 3.878785 2.743614 9.039583 4.831189 3.987973 4.890264 5.342374 5.856024 7.530414 7.931340 1.797697 0.000000 3.891287 2.308132 2.125584 3.400887 3.493699 2.620567 2.409130 6.044419 4.339328 4.219579 5.546155 5.454128 1.096782 4.530570 3.953592 7.497795 5.769830 5.335431 6.118175 4.363388 4.107079 6.332839 6.186945 1.795544 1.778934 0.000000 2.276675 4.634570 2.737078 2.182551 5.185906 2.737068 4.136454 7.682495 5.305597 6.464656 6.632996 7.586561 4.139559 1.090169 3.442170 9.088126 2.172088 3.917893 3.442947 4.584779 6.703699 7.009161 8.559875 4.818843 4.364908 4.670713 0.000000 4.732471 5.520703 2.706835 2.190410 5.928329 4.005784 5.039321 8.153672 5.961054 7.107450 7.138264 8.116692 2.548642 3.449327 1.093974 9.483843 3.909799 2.164752 3.433855 5.316662 7.369182 7.445571 9.052784 2.287819 2.401354 3.634233 4.357045 0.000000 7.595879 6.940284 8.357838 9.544727 4.898357 7.400862 6.348208 2.180340 4.613982 4.109640 3.429893 2.724393 8.368132 10.199095 10.289703 1.103961 11.451291 11.534687 12.078623 5.562503 4.829089 3.751094 2.517834 8.126978 9.426642 7.812716 9.858474 10.029984 0.000000 7.114141 7.230428 8.009473 9.010881 4.896807 7.085023 6.363335 2.180038 4.109511 4.611073 2.719730 3.433758 8.195725 9.607867 9.678236 1.103853 10.741614 10.807527 11.306733 4.809788 5.571956 2.510455 3.756746 7.841816 9.290838 7.861458 9.338036 9.470571 1.789733 0.000000 7.089628 7.057195 8.325892 9.390261 4.862072 7.196003 6.327418 2.170188 4.339637 4.334694 3.080335 3.077794 8.646709 9.814409 10.269478 1.107730 11.011456 11.419637 11.768786 5.162747 5.180315 3.186967 3.184819 8.512161 9.731490 8.188738 9.354809 10.190764 1.780094 1.780319 0.000000 4.578898 7.043453 4.662037 3.437883 7.538903 5.058076 6.544558 9.876833 7.442992 8.874932 8.689436 9.936728 5.878375 2.164691 3.911562 11.210256 1.095606 3.432311 2.179149 6.547747 9.161198 8.860564 10.948223 6.376007 5.807489 6.661125 2.487385 5.005397 12.046856 11.315293 11.470383 0.000000 6.173879 7.649854 4.643174 3.445018 8.062179 5.838737 7.144252 10.242166 7.918990 9.347377 9.076357 10.341023 4.890874 3.923375 2.169445 11.527976 3.434005 1.095665 2.180050 7.075836 9.652269 9.205729 11.331261 4.763861 4.523501 5.978575 5.013528 2.478319 12.182194 11.420488 12.155493 4.344733 0.000000 6.136746 8.279171 5.386868 3.941708 8.733947 6.257651 7.756463 10.997621 8.545163 10.101152 9.750374 11.132692 6.185196 3.449683 3.444623 12.300690 2.183682 2.181896 1.095187 7.594264 10.419175 9.830991 12.165491 6.379273 5.893018 7.190676 4.346116 4.336937 13.087662 12.251619 12.734734 2.517002 2.518309 0.000000 C16H15NO2 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 0 0 0 238.17669999999987 AuxInfo=1/0/N:16,13,19,17,18,14,15,11,12,9,10,8,5,4,7,6,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s1s3;s2s5s6;;s5;s5;s8s9;s8s10;s3;s4;s4;s8;s14;s15;s17s18;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9687533 0.1617094 0.1540923 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= 10440 NPrTT= 53745 LenC2= 8960 LenP2D= 28965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.76D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -822.455352211714 -822.548650192080 -0.093297980366 -822.634989671294 -0.086339479214 -821.203275821531 1.431713849763 -822.648311694378 -1.445035872847 -822.636218389998 0.012093304380 -822.820179162660 -0.183960772662 -822.825099557152 -0.004920394492 -822.827872272475 -0.002772715324 -822.828017114088 -0.000144841612 -822.828025693214 -0.000008579126 -822.828061950289 -0.000036257075 -822.828062089304 -0.000000139015 -822.828062257055 -0.000000167750 -822.828062407168 -0.000000150113 -822.828062485895 -0.000000078728 -822.828062488033 -0.000000002137 -822.828062488407 -0.000000000375 -822.828062488494 -0.000000000086 -822.828062488519 -0.000000000025 -822.828062489 20 8.186922352662e+02 -4.496745095418e+03 1.564913662698e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907186. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 6.54D+02 1.28D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.78D+02 2.22D+00. 102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 6.28D-01 6.96D-02. 102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 2.75D-04 1.81D-03. 76 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 4.03D-08 1.65D-05. 9 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 4.90D-12 1.58D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.19D-15 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 496 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.558 7.750 157.048 0.318 1.148 135.437 487.370 12.283 349.878 -2.975 6.756 279.985 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2339.600S Sun Dec 3 09:40:31 2017 -18.76579 -18.75131 -14.05988 -10.01199 -10.00048 -9.95681 -9.93857 -9.93508 -9.92651 -9.92094 -9.91825 -9.91627 -9.91577 -9.91376 -9.91236 -9.90894 -9.90824 -9.90600 -9.90409 -0.97150 -0.94922 -0.87755 -0.79334 -0.77642 -0.72223 -0.69022 -0.68693 -0.68306 -0.65731 -0.64770 -0.60692 -0.56784 -0.55967 -0.54987 -0.52856 -0.50366 -0.47525 -0.46806 -0.43597 -0.43228 -0.42498 -0.41910 -0.40546 -0.40104 -0.39279 -0.38597 -0.38497 -0.38419 -0.37728 -0.37485 -0.35739 -0.35539 -0.34814 -0.34322 -0.32825 -0.32286 -0.32163 -0.31121 -0.30866 -0.30571 -0.26063 -0.24743 -0.23902 -0.23187 -0.22984 -0.20212 -0.19585 -0.10953 -0.06121 -0.04788 -0.04054 -0.02216 -0.00400 0.06862 0.08343 0.08643 0.09198 0.09607 0.10006 0.10062 0.12672 0.13009 0.13136 0.13905 0.14101 0.14520 0.14771 0.15180 0.15835 0.15949 0.16618 0.16857 0.17268 0.18954 0.20116 0.20989 0.21699 0.22210 0.22936 0.23806 0.24383 0.24679 0.25387 0.26093 0.27337 0.27442 0.28342 0.28534 0.28960 0.29921 0.30926 0.32061 0.32246 0.32971 0.33377 0.33970 0.34243 0.35205 0.35603 0.36249 0.36491 0.37735 0.37965 0.38040 0.38767 0.39040 0.39961 0.40171 0.40476 0.40957 0.41872 0.42081 0.42378 0.42779 0.42958 0.43921 0.44724 0.46042 0.47394 0.48105 0.49163 0.49636 0.51807 0.53116 0.53387 0.54606 0.56181 0.60434 0.60998 0.61714 0.61856 0.62699 0.64552 0.65160 0.65853 0.67739 0.68353 0.70686 0.71348 0.73226 0.75561 0.77311 0.80549 0.81454 0.83394 0.87217 0.88152 0.88741 0.90364 0.90924 0.92475 0.93840 0.95483 0.96152 0.97946 0.98602 0.99729 1.02462 1.03494 1.04158 1.04318 1.06118 1.06820 1.08008 1.08988 1.11943 1.13953 1.18378 1.19097 1.19541 1.24000 1.24988 1.27883 1.30992 1.32689 1.36385 1.46241 1.48373 1.51433 1.67030 1.75135 22.27216 22.32116 22.49071 22.53201 22.54411 22.55042 22.55717 22.56265 22.57745 22.63034 22.63386 22.67221 22.67729 22.70706 22.76770 22.77425 31.51977 41.53745 41.57184 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 32 33 34 O O N C C C C 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 H -0.244868 -0.211051 -0.202937 0.449488 0.328283 0.087996 -0.050509 0.439194 -0.314228 -0.353381 -0.388429 -0.379258 -0.661939 -0.319758 -0.358976 -0.803469 -0.227176 -0.230599 -0.245861 0.262167 0.273791 0.236130 0.236357 0.229179 0.252173 0.283200 0.285776 0.240536 0.228892 0.229199 0.243720 0.229295 0.226298 0.230762 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 18 19 O O N C C C C C C C C C C C C C C C C -0.244868 -0.211051 -0.202937 0.449488 0.328283 0.087996 -0.050509 0.439194 -0.052061 -0.079590 -0.152299 -0.142901 0.102614 -0.033982 -0.118439 -0.101658 0.002118 -0.004301 -0.015099 0.00000 4.66364220e-01 -5.17618210e-01 1.48667084e+00 3.03557531e+02 7.74958852e+00 1.57047522e+02 3.18483712e-01 1.14769687e+00 1.35436687e+02 -7.5110 -0.0007 -0.0005 0.0004 3.8568 9.1249 20.7716 33.0871 37.3302 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 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|A|A|A|A|A|A|A|A|A 20.6353 33.0623 37.3092 38.8086 46.3229 101.7270 117.2291 136.3478 176.4397 194.1039 205.3669 251.1366 266.1766 300.1237 325.8848 343.3432 367.2109 394.1648 402.0118 407.7425 433.7183 479.2838 523.1268 530.7891 605.7732 614.0694 632.7768 645.7978 691.7984 702.6102 715.6201 739.6641 766.6785 779.1701 802.9644 832.0604 846.3504 858.7735 908.4984 933.7301 967.5029 973.9969 986.4970 989.4664 990.8717 995.3409 1011.7021 1029.8300 1046.1132 1082.0190 1101.9342 1112.9465 1120.6875 1126.7343 1175.4640 1194.3717 1199.3618 1222.6052 1226.3131 1263.3173 1312.2195 1325.5784 1354.6263 1372.5827 1384.6499 1397.3732 1413.7380 1439.0918 1444.2379 1468.0170 1472.1593 1482.5449 1487.9688 1492.0323 1501.5854 1536.9661 1549.5436 1578.2537 1592.0511 1611.9103 1618.8399 2976.9955 2989.0341 3059.0073 3082.9210 3090.0364 3128.1443 3129.4996 3131.2114 3140.5665 3153.2471 3157.1283 3157.9851 3167.6453 3169.5619 3206.3861 5.0826 4.4895 1.7936 1.4707 3.9599 4.6448 5.0814 4.5460 4.8107 1.2307 4.0497 5.2218 4.9532 5.5024 4.8806 3.3749 5.4959 3.7711 2.9080 3.0143 5.1992 2.9795 3.5778 4.4333 5.8463 6.2989 6.8437 5.8426 1.9645 4.0840 6.2463 3.6708 1.9659 3.4537 4.6762 1.2566 1.6338 1.3662 1.4393 4.6844 1.3736 1.3568 5.0138 1.4211 1.3653 1.3704 2.8372 2.3529 1.5976 2.0854 1.9406 2.0563 1.4549 1.3052 1.0534 1.1628 1.1382 4.0589 2.9088 4.0413 1.2943 1.4958 3.2922 4.5677 8.6868 1.2203 3.7385 1.4328 1.8171 1.1105 1.0581 1.3448 1.4530 1.1487 2.5984 7.0409 8.3218 6.5822 6.4731 6.0566 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