Gaussian 09 GINC-KIMIK2035 CBGUSER 000213518 EM64L-G09RevD.01 17-Nov-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 271.10516099999984 0 1 AuxInfo=1/0/N:16,18,19,12,14,15,17,10,13,11,9,8,7,6,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.2,15.1,16.1,19.4/rA:36P4OOO1O1NN2N2NC3C3CC3CC3CC3CCHHHHHHHHHHHHHHHHH/rB:s1;;s1;;s1;;;s1;s7;s6s7s8;s10;s3s10;s2;s8s13;s12;s5s6;s14;s3;s12;s12;s14;s14;s15;s16;s16;s16;s9;s9;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2923.inp" -scrdir="/scratch/" chk=000213518.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 000213518 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 31 16 16 16 16 14 14 14 14 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 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1 0 0 0 0 2 2 2 2 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 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 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 R36 1 1 1 1 2 3 3 5 6 6 7 7 8 8 9 9 10 10 12 12 12 13 14 14 14 15 16 16 16 17 18 18 18 19 19 19 2 4 6 9 14 13 19 17 11 17 10 11 11 15 28 29 12 13 16 20 21 15 18 22 23 24 25 26 27 30 31 32 33 34 35 36 1.6496 1.4771 1.79 1.7747 1.4576 1.3761 1.4503 1.2031 1.4141 1.4385 1.3431 1.402 1.3535 1.3693 1.0275 1.028 1.501 1.4397 1.5255 1.1153 1.1137 1.3979 1.5179 1.108 1.1089 1.0959 1.0999 1.0956 1.1029 1.1061 1.0944 1.1026 1.1021 1.0937 1.0938 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|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 A58 A59 A60 A61 2 2 2 4 4 6 1 13 1 1 11 10 11 1 1 28 7 7 12 6 6 7 10 10 10 16 16 20 3 3 10 2 2 2 18 18 22 8 8 13 12 12 12 25 25 26 5 5 6 14 14 14 31 31 32 3 3 3 34 34 35 1 1 1 1 1 1 2 3 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 4 6 9 6 9 9 14 19 11 17 17 11 15 28 29 29 12 13 13 7 8 8 16 20 21 20 21 21 10 15 15 18 22 23 22 23 23 13 24 24 25 26 27 26 27 27 6 30 30 31 32 33 32 33 33 34 35 36 35 36 36 120.825 105.9651 95.4371 120.1243 111.4351 97.9628 118.2709 116.6491 106.7272 126.7444 126.2698 118.5525 115.9449 115.3743 114.5554 107.7864 119.1154 118.6818 122.2027 107.4965 126.9627 125.4274 110.8628 110.1393 108.8074 110.6889 110.2379 105.9745 114.0478 126.747 119.2029 105.7482 103.693 112.3054 112.1872 112.5808 109.9412 122.1195 114.9589 122.9174 111.1212 111.1958 111.1937 107.5863 107.7712 107.8025 122.0357 125.5172 112.447 112.0344 111.9899 110.086 108.2353 107.5379 106.7156 110.3533 110.6317 101.4249 112.1211 110.9407 110.8865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 9 2 2 4 4 9 9 2 2 4 4 6 6 1 1 1 19 19 13 13 13 1 1 17 17 1 1 11 11 11 11 10 10 15 15 11 11 7 7 7 13 13 13 7 7 12 12 10 10 10 20 20 20 21 21 21 3 3 10 10 2 2 2 22 22 22 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 2 2 2 6 6 6 6 6 6 9 9 9 9 9 9 14 14 14 13 13 19 19 19 11 11 11 11 17 17 17 17 10 10 11 11 11 11 15 15 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 15 15 15 15 18 18 18 18 18 18 18 18 18 14 14 14 11 17 11 17 11 17 28 29 28 29 28 29 18 22 23 10 15 34 35 36 7 8 7 8 5 30 5 30 12 13 6 8 6 7 13 24 16 20 21 16 20 21 3 15 3 15 25 26 27 25 26 27 25 26 27 8 24 8 24 31 32 33 31 32 33 31 32 33 18.0034 -123.1289 136.9688 83.9308 -90.4913 -57.5318 128.0461 -178.0485 7.5294 2.4834 -123.5602 128.6652 2.6216 -104.5123 129.4441 132.1155 -109.6848 8.9599 173.0633 -7.4958 65.463 -59.2062 -176.8995 -9.2229 167.0499 165.2334 -18.4938 164.9062 -15.1915 -8.4638 171.4385 -177.0848 2.8457 173.6309 -2.7143 -175.1069 0.5295 1.3643 -179.3658 -108.9186 13.9334 129.6908 71.1534 -165.9946 -50.2371 178.3724 -1.1144 -1.6994 178.8139 -59.6231 -179.4382 60.4244 177.8436 58.0285 -62.1088 60.9222 -58.8929 -179.0303 179.4859 0.2744 -1.099 179.6895 140.5144 -97.6489 20.9021 28.142 149.9786 -91.4704 -96.5046 25.332 143.8831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 216 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 36 36 36 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= 11628 NPrTT= 58419 LenC2= 10460 LenP2D= 33147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.49D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00162 0.00210 0.00277 0.00304 0.00432 0.00777 0.00961 0.00996 0.01208 0.01390 0.01705 0.01819 0.01907 0.02030 0.02127 0.02347 0.02629 0.03549 0.04246 0.04499 0.05439 0.05497 0.05587 0.05667 0.05708 0.05841 0.06213 0.07743 0.08421 0.09048 0.09552 0.09990 0.10544 0.10632 0.11761 0.12628 0.13094 0.13609 0.14844 0.15670 0.15854 0.15878 0.15971 0.16002 0.16009 0.16026 0.16050 0.16106 0.16142 0.16279 0.16651 0.20131 0.21620 0.22496 0.23052 0.23376 0.23614 0.24398 0.24802 0.25087 0.25477 0.25886 0.26423 0.27061 0.28675 0.29486 0.30301 0.31779 0.31970 0.32193 0.32278 0.32755 0.32953 0.33117 0.33329 0.33379 0.33522 0.33786 0.33847 0.33969 0.34164 0.34259 0.34328 0.34394 0.34725 0.37423 0.38463 0.38753 0.40827 0.42273 0.43043 0.43295 0.43499 0.45691 0.47160 0.49282 0.51762 0.52960 0.57657 0.66810 1.00112 RFO step: Lambda=-2.01667779D-08. 1 2 0.00091410 0.00000030 0.00000024 0.00000009 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 R36 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 A58 A59 A60 A61 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 3.26816 3.00463 3.40249 3.23830 2.83121 2.63141 2.78213 2.36626 2.72015 2.67286 2.57335 2.57815 2.55813 2.57966 1.92621 1.92454 2.85330 2.70667 2.93669 2.08563 2.08739 2.67477 2.88179 2.08984 2.08985 2.06788 2.08622 2.08731 2.08667 2.09584 2.08987 2.08478 2.08540 2.09072 2.09069 2.07687 2.04561 1.88303 1.66359 1.92384 2.11881 1.79641 2.05822 2.05173 2.05825 2.12504 2.09256 2.05840 2.02421 2.06730 2.10142 2.05507 2.06990 2.08650 2.12636 2.02946 2.04445 2.20925 1.94955 1.88422 1.91102 1.91808 1.90379 1.89644 2.03594 2.18878 2.05843 1.84910 1.89166 1.89681 1.95721 1.96488 1.90147 2.12885 2.02163 2.13263 1.93499 1.92337 1.93318 1.88695 1.89355 1.89048 2.17012 2.16523 1.94782 1.91481 1.93317 1.93505 1.89315 1.89123 1.89539 1.93738 1.93713 1.83080 1.91920 1.91863 1.91904 0.71289 -1.46983 2.97319 1.86472 -1.14679 -0.38881 2.88286 -2.67279 0.59888 -0.35503 -3.12517 1.85269 -0.91745 -2.27050 1.24255 3.06545 -1.11409 0.95000 3.11787 -0.01518 1.07733 -1.06269 -3.13445 -1.04159 2.09310 1.97244 -1.17606 2.99076 -0.14685 -0.01825 3.12732 3.14002 0.02918 3.13504 0.00110 3.12022 -0.02909 0.02631 -3.12801 -1.68005 0.43064 2.49241 1.43006 -2.74244 -0.68066 3.11907 -0.03040 0.00926 -3.14022 -1.06944 3.12534 1.03369 3.12288 1.03447 -1.05719 1.04549 -1.04292 -3.13457 3.13460 0.00655 0.00166 -3.12640 3.12782 -1.06592 1.03957 1.06731 -3.12642 -1.02094 -1.08443 1.00502 3.11050 0.00002 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00005 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00002 0.00004 0.00003 0.00009 -0.00003 -0.00010 0.00001 -0.00003 0.00000 0.00004 0.00002 0.00001 0.00007 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2.08742 2.67478 2.88182 2.08984 2.08987 2.06788 2.08620 2.08731 2.08667 2.09585 2.08986 2.08478 2.08542 2.09072 2.09069 2.07687 2.04549 1.88308 1.66366 1.92377 2.11896 1.79633 2.05801 2.05176 2.05823 2.12504 2.09257 2.05842 2.02421 2.06749 2.10133 2.05496 2.06992 2.08649 2.12636 2.02950 2.04442 2.20924 1.94972 1.88415 1.91097 1.91804 1.90378 1.89643 2.03593 2.18880 2.05842 1.84908 1.89168 1.89679 1.95719 1.96484 1.90155 2.12886 2.02163 2.13262 1.93502 1.92334 1.93318 1.88696 1.89357 1.89045 2.17012 2.16524 1.94781 1.91481 1.93322 1.93506 1.89316 1.89122 1.89534 1.93739 1.93714 1.83081 1.91919 1.91863 1.91903 0.71252 -1.47006 2.97301 1.86512 -1.14630 -0.38825 2.88351 -2.67233 0.59943 -0.35592 -3.12603 1.85178 -0.91833 -2.27146 1.24162 3.06521 -1.11435 0.94982 3.11774 -0.01515 1.07724 -1.06277 -3.13453 -1.04223 2.09242 1.97171 -1.17683 2.99080 -0.14681 -0.01811 3.12746 3.14010 0.02926 3.13507 0.00117 3.12009 -0.02926 0.02643 -3.12827 -1.68084 0.42987 2.49155 1.42926 -2.74322 -0.68153 3.11910 -0.03053 0.00929 -3.14034 -1.06937 3.12539 1.03380 3.12294 1.03451 -1.05708 1.04560 -1.04282 -3.13441 3.13446 0.00681 0.00168 -3.12597 3.12797 -1.06572 1.03973 1.06747 -3.12622 -1.02077 -1.08434 1.00516 3.11061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.004333 0.000914 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.179036e-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 R36 1 1 1 1 2 3 3 5 6 6 7 7 8 8 9 9 10 10 12 12 12 13 14 14 14 15 16 16 16 17 18 18 18 19 19 19 2 4 6 9 14 13 19 17 11 17 10 11 11 15 28 29 12 13 16 20 21 15 18 22 23 24 25 26 27 30 31 32 33 34 35 36 1.7294 1.59 1.8005 1.7136 1.4982 1.3925 1.4722 1.2522 1.4394 1.4144 1.3618 1.3643 1.3537 1.3651 1.0193 1.0184 1.5099 1.4323 1.554 1.1037 1.1046 1.4154 1.525 1.1059 1.1059 1.0943 1.104 1.1046 1.1042 1.1091 1.1059 1.1032 1.1035 1.1064 1.1063 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 A61 2 2 2 4 4 6 1 13 1 1 11 10 11 1 1 28 7 7 12 6 6 7 10 10 10 16 16 20 3 3 10 2 2 2 18 18 22 8 8 13 12 12 12 25 25 26 5 5 6 14 14 14 31 31 32 3 3 3 34 34 35 1 1 1 1 1 1 2 3 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 4 6 9 6 9 9 14 19 11 17 17 11 15 28 29 29 12 13 13 7 8 8 16 20 21 20 21 21 10 15 15 18 22 23 22 23 23 13 24 24 25 26 27 26 27 27 6 30 30 31 32 33 32 33 33 34 35 36 35 36 36 117.2051 107.8894 95.3165 110.2278 121.3987 102.9268 117.9274 117.5557 117.9288 121.7559 119.895 117.9374 115.9785 118.4475 120.4023 117.7467 118.5964 119.5479 121.8314 116.2794 117.1383 126.5809 111.7008 107.9579 109.4934 109.8977 109.0791 108.6582 116.651 125.4081 117.9391 105.9458 108.3839 108.6792 112.1401 112.5791 108.9463 121.9743 115.8306 122.1909 110.8667 110.201 110.763 108.1141 108.4924 108.3167 124.3389 124.0587 111.602 109.7106 110.7624 110.8705 108.4696 108.3594 108.598 111.0034 110.9895 104.8974 109.9619 109.9295 109.9527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 6 9 2 2 4 4 9 9 2 2 4 4 6 6 1 1 1 19 19 13 13 13 1 1 17 17 1 1 11 11 11 11 10 10 15 15 11 11 7 7 7 13 13 13 7 7 12 12 10 10 10 20 20 20 21 21 21 3 3 10 10 2 2 2 22 22 22 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 2 2 6 6 6 6 6 6 9 9 9 9 9 9 14 14 14 13 13 19 19 19 11 11 11 11 17 17 17 17 10 10 11 11 11 11 15 15 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 15 15 15 15 18 18 18 18 18 18 18 18 14 14 14 11 17 11 17 11 17 28 29 28 29 28 29 18 22 23 10 15 34 35 36 7 8 7 8 5 30 5 30 12 13 6 8 6 7 13 24 16 20 21 16 20 21 3 15 3 15 25 26 27 25 26 27 25 26 27 8 24 8 24 31 32 33 31 32 33 31 32 40.8454 -84.2148 170.3515 106.8408 -65.7064 -22.2773 165.1756 -153.1398 34.3131 -20.3417 -179.059 106.1512 -52.5661 -130.09 71.1927 175.6372 -63.8327 54.4307 178.6406 -0.8696 61.7265 -60.8876 -179.5908 -59.6786 119.9256 113.0124 -67.3834 171.358 -8.4141 -1.0457 179.1822 179.9098 1.6716 179.6244 0.0631 178.7754 -1.6667 1.5077 -179.2216 -96.2595 24.6741 142.8049 81.9365 -157.13 -38.9992 178.7097 -1.7421 0.5305 -179.9213 -61.2743 179.0689 59.2258 178.9276 59.2707 -60.5723 59.9021 -59.7548 -179.5978 179.5994 0.3751 0.0949 -179.1295 179.2107 -61.0726 59.5627 61.1526 -179.1307 -58.4954 -62.1333 57.5834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 271.10516099999984 AuxInfo=1/0/N:16,18,19,12,14,15,17,10,13,11,9,8,7,6,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.2,15.1,16.1,19.4/rA:36P4OOO1O1NN2N2NC3C3CC3CC3CC3CCHHHHHHHHHHHHHHHHH/rB:s1;;s1;;s1;;;s1;s7;s6s7s8;s10;s3s10;s2;s8s13;s12;s5s6;s14;s3;s12;s12;s14;s14;s15;s16;s16;s16;s9;s9;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.649614 0.000000 5.959727 6.258308 0.000000 1.477148 2.720374 5.796334 0.000000 3.978660 4.604957 6.622531 5.089703 0.000000 1.790039 2.747700 5.464378 2.835541 2.313608 0.000000 2.393306 2.830713 3.594996 2.646234 4.219642 2.271033 0.000000 3.904770 4.608835 3.716989 4.415583 2.963218 2.476602 2.449043 0.000000 1.774719 2.534886 7.674890 2.692146 4.151466 2.689617 4.114881 5.146844 0.000000 3.666112 3.956646 2.362403 3.586071 5.245668 3.531283 1.343087 2.830143 5.420447 0.000000 2.580904 3.304820 4.077209 3.200443 2.920057 1.414116 1.402038 1.353525 3.955858 2.360013 0.000000 4.331269 4.366447 2.800637 3.942618 6.623688 4.710188 2.453287 4.330645 6.090547 1.500979 3.740170 0.000000 4.736888 5.140305 1.376063 4.739861 5.287982 4.101049 2.394318 2.421695 6.402354 1.439713 2.705088 2.574675 0.000000 2.669020 1.457628 5.986256 3.122599 5.855736 3.879053 3.049996 5.260081 3.791584 3.769793 4.011519 3.672514 5.111235 0.000000 4.792739 5.362591 2.479794 5.043332 4.295807 3.663542 2.766778 1.369314 6.249536 2.447607 2.308420 3.838877 1.397898 5.689963 0.000000 5.327392 4.927957 3.086941 5.199225 7.338197 5.629516 3.430954 5.101759 7.038924 2.492199 4.628221 1.525516 3.209170 4.016378 4.478704 0.000000 2.890375 3.675888 6.573962 4.035032 1.203140 1.438462 3.653773 3.100912 2.964846 4.853248 2.544731 6.106754 5.199126 4.998475 4.453323 6.941197 0.000000 3.757591 2.372729 5.756296 4.409317 6.072094 4.446403 3.420381 5.342729 4.907082 3.869069 4.308707 3.784725 5.011071 1.517935 5.608958 3.567040 5.459951 0.000000 7.122934 7.520623 1.450274 6.995357 7.154005 6.373730 4.795359 4.239636 8.769248 3.690686 4.966809 4.242514 2.405631 7.365563 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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|35 H 1S|2S|36 H 1S|2S 0.74219 1.22739 0.95325 1.02733 1.03284 0.17337 1.82990 1.82969 1.83335 0.16582 0.16575 0.16513 0.56357 0.55877 0.58611 0.30916 0.32120 0.14539 1.13231 0.85943 0.92871 0.94909 1.27613 0.99225 1.18612 0.50012 0.23364 0.46739 1.13229 0.85937 0.94412 0.89586 0.96649 1.17775 1.30373 0.12898 0.38049 0.46687 1.13251 0.85915 0.95335 0.99831 1.21266 1.16268 1.03010 0.45599 0.45001 0.33183 1.13248 0.85918 0.97900 0.83752 1.23445 1.14272 1.02068 0.33562 0.33225 0.28542 1.15931 0.83087 0.81459 0.83444 0.94929 1.02077 1.09489 0.18034 0.26582 0.40651 1.15970 0.83028 0.87690 0.76375 1.08949 0.96012 0.90015 0.28958 0.04838 0.29732 1.15976 0.83027 0.89169 0.73997 0.90747 1.12885 0.88783 -0.14036 0.25546 0.26706 1.15930 0.83115 0.81919 0.84634 0.93564 1.17555 0.97893 0.29248 0.59117 0.28930 1.17443 0.81388 0.77339 0.35542 0.87427 0.91240 0.76922 0.05466 -0.07531 0.14406 1.17435 0.81432 0.77609 0.22119 0.86316 0.85040 0.82848 -0.07233 0.16760 0.18511 1.17421 0.81418 0.72232 0.67059 0.94689 0.84809 0.89688 0.18851 0.07003 0.13691 1.17434 0.81395 0.76962 0.31895 0.81429 0.90865 0.85209 -0.04260 0.00557 0.17530 1.17442 0.81419 0.75054 0.60207 0.95286 0.68446 0.94524 0.16380 0.03036 0.10935 1.17432 0.81413 0.75978 0.49569 0.90838 0.90458 0.80305 0.10539 0.18676 0.23662 1.17420 0.81433 0.72409 0.69437 0.93648 0.89691 0.89080 0.21983 0.18154 0.16654 1.17458 0.81414 0.80654 0.38044 0.95031 0.78405 0.77292 0.14500 0.11159 0.10885 1.17421 0.81432 0.72882 0.67365 0.92364 0.92955 0.87752 0.19863 0.20534 0.14403 1.17432 0.81426 0.75192 0.68785 0.74662 0.92958 0.97642 0.09023 0.17950 0.18148 0.50893 0.25740 0.50515 0.25890 0.51648 0.26195 0.51258 0.24316 0.51316 0.22712 0.51046 0.23486 0.51421 0.25837 0.51648 0.26633 0.48846 0.17626 0.48749 0.17881 0.50358 0.25049 0.51317 0.27495 0.51704 0.26071 0.50585 0.24562 0.51623 0.25366 0.51526 0.25034 0.51341 0.23741 2.7492 -4.5927 -0.1819 5.3557 -84.6830 -127.9108 -130.6895 3.2173 -0.2159 -8.8658 29.7447 -13.4830 -16.2617 3.2173 -0.2159 -8.8658 111.4798 -50.3406 -26.4858 23.4499 29.5065 -14.6501 41.2099 -6.3622 -45.5987 11.3429 -3190.2519 -2524.4973 -700.6798 230.3161 81.3960 290.0341 -196.8326 -9.0191 -121.9692 -1051.0019 -788.3014 -562.3614 -37.2092 17.6606 79.8941 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 0 0 271.10516099999984 AuxInfo=1/0/N:16,18,19,12,14,15,17,10,13,11,9,8,7,6,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.2,15.1,16.1,19.4/rA:36P4OOO1O1NN2N2NC3C3CC3CC3CC3CCHHHHHHHHHHHHHHHHH/rB:s1;;s1;;s1;;;s1;s7;s6s7s8;s10;s3s10;s2;s8s13;s12;s5s6;s14;s3;s12;s12;s14;s14;s15;s16;s16;s16;s9;s9;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.729434 0.000000 6.565210 7.411874 0.000000 1.589982 2.834299 6.085247 0.000000 3.994717 4.559778 6.173018 5.139712 0.000000 1.800522 2.854097 5.536994 2.783805 2.359369 0.000000 3.224259 3.795769 3.653050 3.281238 3.755642 2.381653 0.000000 3.782249 5.054810 3.732441 3.877427 3.125912 2.383728 2.427987 0.000000 1.713632 2.544932 8.014576 2.881598 4.312590 2.749341 4.781668 4.771720 0.000000 4.485591 5.084193 2.404116 4.224339 4.707642 3.631271 1.361760 2.811437 6.060216 0.000000 2.782387 3.817698 4.098307 3.078808 2.846317 1.439441 1.364299 1.353705 4.045433 2.335922 0.000000 5.427209 5.665908 2.853549 5.063884 5.927967 4.850067 2.470319 4.320905 7.095707 1.509904 3.718099 0.000000 5.237398 6.144520 1.392485 4.899236 4.906984 4.147150 2.414463 2.431725 6.649917 1.432306 2.707829 2.571490 0.000000 2.768148 1.498213 7.050048 3.300455 5.297596 3.624431 3.579429 5.456961 3.978012 4.661992 4.123220 4.850534 5.938371 0.000000 4.903718 6.083509 2.495275 4.712902 4.189927 3.618427 2.768065 1.365099 6.053301 2.440222 2.305414 3.844503 1.415430 6.223932 0.000000 6.434173 6.452332 3.373992 6.352262 6.150591 5.615540 3.373166 5.105768 8.027735 2.535757 4.545046 1.554032 3.337372 5.582564 4.578495 0.000000 2.814802 3.462564 6.365404 4.088816 1.252173 1.414418 3.424444 3.073549 3.081001 4.606019 2.470238 5.814030 5.003640 4.392923 4.329903 6.290370 0.000000 4.048502 2.413621 8.277667 4.760606 6.088355 4.820641 4.854245 6.777822 4.902068 5.886029 5.428483 5.880458 7.215942 1.524978 7.552829 6.329077 5.275586 0.000000 7.542247 8.571515 1.472238 7.036365 6.824867 6.412719 4.864024 4.262676 8.847807 3.749659 5.000616 4.325232 2.450155 8.357320 2.897680 4.732431 7.134123 9.628651 0.000000 5.026283 5.028725 3.879268 4.646030 6.121821 4.783187 2.551536 4.761406 6.725618 2.127317 3.897710 1.103670 3.424429 4.027145 4.546530 2.191019 5.818322 5.004993 5.342829 0.000000 6.138594 6.512448 2.567194 5.525997 6.818369 5.648118 3.301472 4.818434 7.817532 2.147803 4.427591 1.104599 2.744668 5.691015 4.110919 2.181138 6.696623 6.771193 3.953329 1.793953 0.000000 3.013536 2.124322 7.116700 3.014882 6.107133 4.160972 3.895577 5.774458 4.288658 4.823367 4.509559 4.897102 6.085967 1.105897 6.445618 5.842361 5.144758 2.195389 8.423656 3.976791 5.569559 0.000000 2.942508 2.128134 6.094911 3.412213 4.781201 3.256984 2.680505 4.787174 4.382054 3.696298 3.443386 3.858363 5.019566 1.105901 5.420301 4.509898 4.062479 2.200830 7.432518 3.117052 4.776933 1.800057 0.000000 5.775701 7.062099 2.812972 5.545070 4.776637 4.470302 3.861349 2.088699 6.768801 3.453723 3.282762 4.764448 2.202539 7.284556 1.094276 5.413389 5.038719 8.622014 2.621839 5.543346 4.883148 7.489317 6.504444 0.000000 7.035661 7.232556 2.861592 6.950327 6.276236 6.005957 3.840523 5.093544 8.576274 2.814076 4.810081 2.203628 3.127861 6.500810 4.347779 1.103980 6.590459 7.303661 4.036542 3.110894 2.530262 6.788509 5.409925 5.013036 0.000000 7.216626 7.073982 4.157309 7.062191 7.170846 6.562542 4.302259 6.165257 8.844180 3.488496 5.549924 2.195572 4.312319 6.026987 5.615601 1.104556 7.265729 6.621374 5.478741 2.528482 2.519557 6.201281 5.015031 6.429321 1.788036 0.000000 6.093032 5.935237 4.076408 6.279513 5.504753 5.200282 3.217905 5.037220 7.597224 2.796577 4.325861 2.202489 3.735341 5.112374 4.758549 1.104217 5.692338 5.708186 5.400713 2.545125 3.103487 5.563717 4.023337 5.654503 1.792029 1.790516 0.000000 2.374791 2.537967 8.871571 3.533811 4.956840 3.560735 5.491558 5.722098 1.019308 6.805493 4.894826 7.722687 7.511853 4.000612 6.995177 8.605540 3.741440 4.650652 9.770644 7.244897 8.483141 4.328055 4.610445 7.747753 9.230677 9.357893 8.110756 0.000000 2.395851 3.531310 8.197518 3.242193 4.527850 3.127896 5.253914 4.777805 1.018421 6.453022 4.324551 7.609951 6.844991 4.922692 6.072571 8.591801 3.388472 5.910684 8.883004 7.340262 8.260926 5.160352 5.251445 6.649408 9.049261 9.461933 8.220275 1.744351 0.000000 2.821103 3.253781 7.419459 4.297840 2.086502 2.094198 4.298496 4.057300 2.510883 5.562987 3.412682 6.701079 6.043640 4.443559 5.363148 7.208651 1.109071 5.154305 8.201595 6.573916 7.598526 5.216916 4.375691 6.049043 7.589696 8.132663 6.561418 2.976729 2.864011 0.000000 4.906075 3.390068 8.345338 5.399997 6.837578 5.591631 5.184021 7.331062 5.920578 6.021194 5.981141 5.733238 7.420476 2.164764 7.947636 6.075372 6.122335 1.105912 9.757816 4.780007 6.572964 2.542085 2.554843 9.037477 7.115556 6.186723 5.506190 5.715418 6.915695 6.120045 0.000000 4.293610 2.668292 8.427765 5.282858 5.592208 4.744063 4.971474 6.763607 4.987629 6.052372 5.438504 6.141708 7.330794 2.176106 7.590226 6.382682 4.909336 1.103219 9.745584 5.392779 7.127080 3.109462 2.540922 8.638985 7.289491 6.739285 5.606419 4.727283 5.990921 4.747272 1.792531 0.000000 4.333944 2.657270 9.191907 5.030932 6.748581 5.394800 5.715137 7.486790 4.893571 6.797677 6.161675 6.844139 8.094905 2.177718 8.347066 7.386524 5.824083 1.103548 10.517876 5.935376 7.683805 2.541734 3.114366 9.395967 8.364290 7.667458 6.797834 4.439713 5.898771 5.518125 1.791555 1.792057 0.000000 7.738019 8.770243 2.135213 7.435927 6.434695 6.405424 5.091194 4.185521 8.930559 4.119137 5.052742 4.850937 2.774499 8.663392 2.883667 5.033206 6.919919 9.885889 1.106360 5.893906 4.683119 8.858157 7.713311 2.411557 4.228266 5.865732 5.532806 9.863442 8.932602 8.007489 10.075997 9.883343 10.795940 0.000000 7.408543 8.603802 2.135027 6.760382 7.020509 6.404106 5.082836 4.177262 8.634586 4.101600 5.047949 4.832582 2.768369 8.501086 2.883020 5.508014 7.209944 9.864255 1.106344 5.744573 4.408338 8.480260 7.667492 2.417332 4.947080 6.268234 6.166016 9.590639 8.568558 8.227193 10.062060 10.049001 10.678488 1.812118 0.000000 8.480108 9.430164 2.051173 7.904666 7.824644 7.408084 5.685844 5.328601 9.848583 4.455003 5.978390 4.709765 3.321054 9.091039 3.967028 4.970342 8.150206 10.320170 1.099032 5.745787 4.153010 9.110362 8.141947 3.715901 4.190659 5.537679 5.769148 10.752874 9.916284 9.223374 10.351247 10.466687 11.234589 1.805778 1.806020 0.000000 0.4995237 0.2144667 0.1815082 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= 227 227 227 227 227 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 58419 LenC2= 10223 LenP2D= 31801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.66D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 227 227 227 227 227 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1250.53430791089 -1250.06092797117 0.473379939722 -1250.83639498620 -0.775467015028 -1251.04641182747 -0.210016841267 -1251.11157851207 -0.065166684601 -1251.12306010682 -0.011481594750 -1251.12416049143 -0.001100384616 -1251.12439809867 -0.000237607237 -1251.12443513532 -0.000037036654 -1251.12443905223 -0.000003916910 -1251.12444649176 -0.000007439526 -1251.12444556050 0.000000931256 -1251.12444733526 -0.000001774757 -1251.12444753529 -0.000000200032 -1251.12444759665 -0.000000061363 -1251.12444760152 -0.000000004862 -1251.12444760209 -0.000000000570 -1251.12444760215 -0.000000000066 -1251.12444760212 0.000000000033 -1251.12444760 19 1.247013728995e+03 -6.432175343501e+03 2.187302400714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08163136e+00 -1.80689080e+00 -7.15841090e-02 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 15 8 8 8 8 7 7 7 7 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 1 1 -0.056507752 0.063711211 0.076281446 -0.004397799 -0.014016039 0.019574254 -0.000007283 -0.004229179 -0.003390305 0.025907610 -0.030456632 -0.121475875 0.035303430 0.042430609 0.046179360 0.006848148 0.004692614 0.002533943 0.008370436 0.018909122 0.013300735 -0.013825554 0.002071468 -0.001233841 -0.006945558 -0.003660849 -0.004790537 -0.001354140 0.006363379 -0.002127674 0.009841366 -0.010242778 0.000119956 -0.002932382 -0.000175364 -0.014668930 -0.011250558 -0.011898801 -0.003579433 -0.007876807 -0.012169381 0.006761865 -0.001014356 0.006781501 0.002809214 0.006674621 -0.008197179 0.009101473 -0.026633820 -0.038651030 -0.041481319 0.007529943 -0.004430567 0.008857694 0.006838030 -0.013566528 -0.003244422 0.006762728 0.005023972 0.003521440 -0.000834699 -0.000216291 0.004887638 0.004135264 -0.004205754 -0.001398391 -0.005430559 0.002607342 0.002279609 -0.000294260 -0.001142416 -0.000608179 0.002076920 0.000467673 -0.000022518 -0.000450686 -0.005522565 -0.002489498 0.004168834 -0.002171307 -0.002166148 0.005471209 0.000859198 0.005792299 0.007276884 0.005002979 -0.002641843 -0.001185776 -0.004656104 -0.003043462 -0.000352053 -0.007782738 0.000766451 -0.005781359 0.002127233 0.001571469 -0.003413870 -0.000011217 -0.000792063 0.003792375 0.004425576 0.006335758 0.002395455 0.007215957 -0.002941250 0.007096020 0.004712887 0.001421090 0.121475875 0.019846867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1251.17596829882 -1251.17597939951 -0.000011100691 -1251.17597933664 0.000000062870 -1251.17597943275 -0.000000096106 -1251.17597943743 -0.000000004678 -1251.17597944056 -0.000000003133 -1251.17597944083 -0.000000000267 -1251.17597944088 -0.000000000054 -1251.17597944086 0.000000000022 -1251.17597944 9 1.245977908160e+03 -6.274020044595e+03 2.109023259529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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 V V V -76.508763 -18.820841 -18.790100 -18.749743 -18.739719 -14.046135 -14.019949 -14.018951 -14.017099 -10.008472 -10.002853 -9.990925 -9.970571 -9.968742 -9.959287 -9.950829 -9.906959 -9.891735 -9.891128 -6.478071 -4.694795 -4.693910 -4.693757 -0.997472 -0.963801 -0.950371 -0.929029 -0.884966 -0.843732 -0.833892 -0.817240 -0.739641 -0.696349 -0.689644 -0.668723 -0.619710 -0.605372 -0.594687 -0.568990 -0.551771 -0.525961 -0.506404 -0.497801 -0.491850 -0.473245 -0.449588 -0.448719 -0.437043 -0.420047 -0.410409 -0.408041 -0.401821 -0.385654 -0.381691 -0.379632 -0.362985 -0.359826 -0.351303 -0.343022 -0.342451 -0.327333 -0.325379 -0.320939 -0.312428 -0.304253 -0.302153 -0.284988 -0.277218 -0.266526 -0.255267 -0.248873 -0.234297 -0.232606 -0.218325 -0.209805 -0.205300 -0.082593 -0.070975 -0.041558 -0.028004 0.017737 0.019859 0.033762 0.056619 0.070425 0.074318 0.085616 0.096924 0.100683 0.107207 0.110790 0.114564 0.123407 0.127827 0.134046 0.144181 0.147554 0.150329 0.153885 0.163750 0.165971 0.167662 0.173062 0.176318 0.184050 0.187460 0.194894 0.196576 0.201638 0.215284 0.221210 0.234694 0.242409 0.252079 0.258909 0.265251 0.267202 0.274854 0.277178 0.280608 0.285056 0.288084 0.293118 0.306611 0.311377 0.317593 0.331396 0.342273 0.345689 0.350796 0.363346 0.369728 0.382305 0.388989 0.407592 0.411246 0.417962 0.433260 0.438642 0.444030 0.453688 0.463384 0.472504 0.476635 0.496091 0.501092 0.521369 0.532106 0.551384 0.559553 0.562670 0.576388 0.595936 0.606274 0.647395 0.658500 0.675174 0.694994 0.698704 0.710175 0.745906 0.747177 0.761776 0.768390 0.780637 0.791027 0.807961 0.820095 0.836159 0.847075 0.858913 0.868873 0.871552 0.884022 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0.86377 1.19629 1.05263 1.11628 0.32501 0.37435 0.32316 1.15931 0.83089 0.81194 0.82826 0.94117 1.11269 1.00790 0.20271 0.40111 0.26053 1.15975 0.83025 0.88867 0.75043 1.04251 1.03188 0.85860 0.12151 0.05237 0.27270 1.15980 0.83023 0.89746 0.73496 0.93511 1.14881 0.83337 -0.09235 0.23495 0.24359 1.15909 0.83146 0.80494 0.81698 0.97594 0.97360 1.20101 0.30888 0.31123 0.58060 1.17444 0.81391 0.77284 0.36085 0.85937 0.93758 0.75275 0.03080 -0.07664 0.19972 1.17430 0.81431 0.77287 0.29141 0.83766 0.87739 0.83749 -0.01209 0.23550 0.19570 1.17424 0.81421 0.72414 0.66599 0.94268 0.84938 0.89226 0.15894 0.11481 0.12186 1.17440 0.81395 0.77165 0.32640 0.78831 0.94649 0.81714 -0.02276 -0.05049 0.19832 1.17445 0.81422 0.74940 0.61491 0.93658 0.67129 0.96099 0.13548 0.01405 0.14798 1.17434 0.81412 0.76302 0.48916 0.88738 0.93402 0.78833 0.11700 0.17324 0.23052 1.17426 0.81438 0.72677 0.68646 0.91826 0.91637 0.86508 0.21977 0.21530 0.14780 1.17460 0.81419 0.80251 0.36218 0.95580 0.73606 0.79494 0.12412 0.15092 0.09201 1.17423 0.81436 0.72680 0.67754 0.90687 0.90211 0.90832 0.18515 0.17819 0.18903 1.17435 0.81430 0.74920 0.69506 0.81762 0.85644 0.95949 0.13507 0.14770 0.18115 0.51053 0.26103 0.50969 0.26029 0.51371 0.25685 0.51053 0.23895 0.51482 0.22664 0.51012 0.25501 0.51088 0.26666 0.51005 0.25909 0.47951 0.14540 0.48307 0.15113 0.50815 0.27641 0.50677 0.28359 0.50860 0.25945 0.50886 0.26392 0.51075 0.25750 0.51071 0.25778 0.51236 0.23553 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 35 36 P O O O O N N N N 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 H H 1.379391 -0.530406 -0.263279 -0.587509 -0.221728 -0.556517 -0.008660 0.074067 -0.963723 0.174394 -0.024542 -0.458509 0.236604 -0.219352 -0.371119 -0.684456 -0.007334 -0.662606 -0.530381 0.228435 0.230015 0.229435 0.250526 0.258545 0.234871 0.222455 0.230856 0.375095 0.365797 0.215446 0.209640 0.231943 0.227229 0.231746 0.231518 0.252113 0.00000 6.91812316e-01 -5.41555434e-01 -4.66837798e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7584 -1.3765 -1.1866 2.5288 -81.4823 -112.1977 -136.6527 -1.1922 -8.3180 -9.6262 28.6286 -2.0868 -26.5418 -1.1922 -8.3180 -9.6262 110.2461 29.9791 -44.0278 -8.9635 79.7245 -30.1606 44.1880 -1.1546 -31.1246 -0.4077 -4375.4070 -1991.4662 -985.9328 51.2346 88.1066 20.9996 -19.1175 160.1753 -27.8358 -1061.5009 -1037.4081 -532.3447 -27.1152 79.5601 32.6173 0 -1251.1759794 4.167E-9 1.359E-5 21.2846609,-1.5515067,-19.7331542,-0.8863739,-6.1841968,-7.1568657 C01 [X(C10H17N4O4P1)] 0.6918123 -0.5415554 -0.4668378 @ 0.000003275 0.000015969 -0.000019433 -0.000036541 0.000027285 0.000024338 -0.000005734 0.000004160 0.000003635 0.000011421 0.000001398 0.000017054 -0.000007740 0.000000679 -0.000007099 -0.000016433 0.000022403 -0.000006771 0.000014092 0.000001767 0.000006606 -0.000010404 -0.000005895 -0.000010328 0.000002077 -0.000042171 0.000008076 -0.000013461 -0.000007651 -0.000036857 0.000010185 -0.000006110 -0.000008951 0.000013582 0.000007777 0.000045670 0.000011344 0.000002924 0.000004290 0.000038157 -0.000043773 -0.000037648 0.000008072 0.000001382 0.000027867 0.000010310 0.000002197 -0.000016804 0.000016487 -0.000006420 -0.000003691 0.000015759 0.000003019 0.000015233 -0.000001517 -0.000003468 -0.000002342 -0.000003953 -0.000001409 0.000003626 0.000000680 0.000000438 -0.000008286 -0.000014549 0.000000904 0.000007612 -0.000000316 0.000007426 0.000014096 -0.000004571 -0.000001747 -0.000017345 -0.000007612 -0.000003230 0.000002061 -0.000003851 -0.000001124 0.000002952 -0.000001926 -0.000001042 0.000004737 -0.000001111 0.000017525 -0.000004579 -0.000000835 0.000006930 -0.000006022 -0.000002969 0.000001251 -0.000000379 -0.000002956 0.000002934 0.000000494 -0.000008899 -0.000000572 0.000000664 -0.000008427 0.000000272 0.000003055 -0.000000211 -0.000000667 -0.000002875 -0.000000156 -0.000002058 -0.000001016 -0.000001270 -0.000001304 -0.000001641 271.10516099999984 AuxInfo=1/0/N:16,18,19,12,14,15,17,10,13,11,9,8,7,6,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.2,15.1,16.1,19.4/rA:36P4OOO1O1NN2N2NC3C3CC3CC3CC3CCHHHHHHHHHHHHHHHHH/rB:s1;;s1;;s1;;;s1;s7;s6s7s8;s10;s3s10;s2;s8s13;s12;s5s6;s14;s3;s12;s12;s14;s14;s15;s16;s16;s16;s9;s9;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000213518 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H17N4O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.10516099999984 0 1 AuxInfo=1/0/N:16,18,19,12,14,15,17,10,13,11,9,8,7,6,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.2,15.1,16.1,19.4/rA:36P4OOO1O1NN2N2NC3C3CC3CC3CC3CCHHHHHHHHHHHHHHHHH/rB:s1;;s1;;s1;;;s1;s7;s6s7s8;s10;s3s10;s2;s8s13;s12;s5s6;s14;s3;s12;s12;s14;s14;s15;s16;s16;s16;s9;s9;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4958.inp" -scrdir="/scratch/" chk=000213518-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 000213518 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 31 16 16 16 16 14 14 14 14 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 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1 0 0 0 0 2 2 2 2 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000051 0.106329 0.028794 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.447156e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1667.8428622294 232 536 232 76 76 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 36 36 36 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 0 0 271.10516099999984 AuxInfo=1/0/N:16,18,19,12,14,15,17,10,13,11,9,8,7,6,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.2,15.1,16.1,19.4/rA:36P4OOO1O1NN2N2NC3C3CC3CC3CC3CCHHHHHHHHHHHHHHHHH/rB:s1;;s1;;s1;;;s1;s7;s6s7s8;s10;s3s10;s2;s8s13;s12;s5s6;s14;s3;s12;s12;s14;s14;s15;s16;s16;s16;s9;s9;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.729435 0.000000 6.565210 7.411875 0.000000 1.589983 2.834299 6.085248 0.000000 3.994716 4.559778 6.173019 5.139713 0.000000 1.800521 2.854097 5.536995 2.783804 2.359369 0.000000 3.224259 3.795770 3.653050 3.281239 3.755643 2.381653 0.000000 3.782249 5.054811 3.732441 3.877428 3.125912 2.383728 2.427988 0.000000 1.713632 2.544932 8.014576 2.881597 4.312590 2.749340 4.781669 4.771720 0.000000 4.485591 5.084194 2.404116 4.224340 4.707642 3.631271 1.361760 2.811437 6.060216 0.000000 2.782387 3.817699 4.098307 3.078809 2.846317 1.439441 1.364299 1.353704 4.045433 2.335922 0.000000 5.427209 5.665909 2.853549 5.063885 5.927967 4.850067 2.470319 4.320905 7.095707 1.509904 3.718099 0.000000 5.237399 6.144521 1.392485 4.899237 4.906985 4.147150 2.414463 2.431726 6.649917 1.432306 2.707829 2.571490 0.000000 2.768148 1.498213 7.050049 3.300455 5.297596 3.624430 3.579429 5.456961 3.978012 4.661992 4.123220 4.850534 5.938371 0.000000 4.903718 6.083509 2.495276 4.712902 4.189927 3.618427 2.768064 1.365098 6.053301 2.440222 2.305414 3.844503 1.415430 6.223932 0.000000 6.434173 6.452333 3.373992 6.352263 6.150592 5.615541 3.373166 5.105768 8.027735 2.535757 4.545047 1.554032 3.337372 5.582564 4.578496 0.000000 2.814802 3.462564 6.365405 4.088817 1.252173 1.414419 3.424445 3.073549 3.081002 4.606019 2.470238 5.814030 5.003640 4.392923 4.329903 6.290370 0.000000 4.048502 2.413621 8.277668 4.760606 6.088355 4.820640 4.854245 6.777822 4.902068 5.886029 5.428483 5.880459 7.215942 1.524979 7.552829 6.329078 5.275586 0.000000 7.542246 8.571515 1.472237 7.036365 6.824867 6.412719 4.864023 4.262676 8.847806 3.749659 5.000615 4.325231 2.450155 8.357320 2.897680 4.732431 7.134123 9.628651 0.000000 5.026284 5.028726 3.879268 4.646030 6.121821 4.783187 2.551536 4.761406 6.725618 2.127317 3.897711 1.103670 3.424429 4.027146 4.546530 2.191019 5.818323 5.004994 5.342828 0.000000 6.138594 6.512448 2.567194 5.525997 6.818369 5.648118 3.301472 4.818434 7.817531 2.147803 4.427591 1.104598 2.744668 5.691014 4.110920 2.181138 6.696623 6.771193 3.953329 1.793952 0.000000 3.013537 2.124322 7.116700 3.014882 6.107133 4.160972 3.895577 5.774459 4.288658 4.823368 4.509560 4.897102 6.085967 1.105896 6.445618 5.842361 5.144759 2.195389 8.423656 3.976791 5.569558 0.000000 2.942508 2.128134 6.094912 3.412214 4.781201 3.256984 2.680506 4.787174 4.382054 3.696299 3.443386 3.858364 5.019566 1.105901 5.420301 4.509898 4.062479 2.200830 7.432518 3.117053 4.776933 1.800057 0.000000 5.775701 7.062100 2.812972 5.545070 4.776637 4.470302 3.861349 2.088699 6.768801 3.453722 3.282762 4.764448 2.202539 7.284556 1.094276 5.413389 5.038719 8.622014 2.621839 5.543346 4.883148 7.489318 6.504444 0.000000 7.035661 7.232556 2.861592 6.950327 6.276236 6.005957 3.840522 5.093544 8.576274 2.814075 4.810081 2.203628 3.127861 6.500810 4.347779 1.103980 6.590459 7.303661 4.036542 3.110894 2.530262 6.788509 5.409925 5.013035 0.000000 7.216627 7.073983 4.157309 7.062191 7.170847 6.562543 4.302259 6.165258 8.844180 3.488496 5.549925 2.195572 4.312319 6.026987 5.615601 1.104556 7.265729 6.621375 5.478741 2.528482 2.519557 6.201281 5.015031 6.429321 1.788036 0.000000 6.093032 5.935237 4.076408 6.279513 5.504753 5.200282 3.217904 5.037219 7.597224 2.796576 4.325862 2.202489 3.735341 5.112374 4.758549 1.104217 5.692338 5.708186 5.400713 2.545125 3.103487 5.563717 4.023337 5.654503 1.792029 1.790516 0.000000 2.374791 2.537967 8.871572 3.533811 4.956840 3.560735 5.491559 5.722099 1.019308 6.805494 4.894827 7.722688 7.511854 4.000612 6.995177 8.605541 3.741440 4.650653 9.770644 7.244897 8.483141 4.328056 4.610445 7.747754 9.230677 9.357894 8.110756 0.000000 2.395851 3.531310 8.197518 3.242192 4.527851 3.127896 5.253914 4.777806 1.018421 6.453023 4.324551 7.609952 6.844991 4.922692 6.072571 8.591801 3.388472 5.910684 8.883003 7.340262 8.260926 5.160352 5.251445 6.649408 9.049261 9.461934 8.220275 1.744351 0.000000 2.821103 3.253782 7.419459 4.297840 2.086502 2.094199 4.298497 4.057300 2.510883 5.562988 3.412682 6.701080 6.043641 4.443560 5.363148 7.208652 1.109071 5.154305 8.201595 6.573916 7.598526 5.216917 4.375691 6.049044 7.589697 8.132663 6.561418 2.976730 2.864012 0.000000 4.906075 3.390067 8.345338 5.399996 6.837578 5.591630 5.184021 7.331062 5.920578 6.021194 5.981141 5.733238 7.420476 2.164764 7.947635 6.075371 6.122335 1.105912 9.757815 4.780007 6.572963 2.542084 2.554842 9.037476 7.115555 6.186723 5.506189 5.715418 6.915695 6.120045 0.000000 4.293610 2.668291 8.427766 5.282858 5.592208 4.744063 4.971475 6.763607 4.987630 6.052372 5.438505 6.141709 7.330795 2.176106 7.590226 6.382683 4.909336 1.103219 9.745584 5.392780 7.127080 3.109462 2.540922 8.638986 7.289491 6.739286 5.606420 4.727283 5.990921 4.747273 1.792531 0.000000 4.333945 2.657269 9.191907 5.030932 6.748581 5.394799 5.715137 7.486790 4.893571 6.797677 6.161676 6.844140 8.094906 2.177718 8.347066 7.386525 5.824083 1.103548 10.517876 5.935377 7.683804 2.541734 3.114366 9.395967 8.364290 7.667459 6.797835 4.439713 5.898771 5.518125 1.791556 1.792056 0.000000 7.738020 8.770243 2.135213 7.435927 6.434696 6.405425 5.091194 4.185521 8.930559 4.119137 5.052742 4.850936 2.774498 8.663392 2.883668 5.033206 6.919919 9.885890 1.106360 5.893906 4.683119 8.858157 7.713311 2.411557 4.228266 5.865732 5.532805 9.863443 8.932602 8.007490 10.075996 9.883343 10.795941 0.000000 7.408543 8.603802 2.135027 6.760382 7.020510 6.404106 5.082836 4.177262 8.634586 4.101599 5.047949 4.832581 2.768369 8.501085 2.883020 5.508014 7.209944 9.864255 1.106343 5.744572 4.408338 8.480260 7.667492 2.417332 4.947080 6.268234 6.166015 9.590640 8.568558 8.227194 10.062059 10.049001 10.678488 1.812118 0.000000 8.480108 9.430164 2.051172 7.904665 7.824644 7.408084 5.685843 5.328600 9.848582 4.455002 5.978389 4.709764 3.321053 9.091039 3.967028 4.970342 8.150205 10.320170 1.099032 5.745786 4.153010 9.110362 8.141946 3.715901 4.190659 5.537679 5.769147 10.752874 9.916284 9.223374 10.351246 10.466687 11.234589 1.805776 1.806020 0.000000 C10H17N4O4P 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 0 0 271.10516099999984 AuxInfo=1/0/N:16,18,19,12,14,15,17,10,13,11,9,8,7,6,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.2,15.1,16.1,19.4/rA:36P4OOO1O1NN2N2NC3C3CC3CC3CC3CCHHHHHHHHHHHHHHHHH/rB:s1;;s1;;s1;;;s1;s7;s6s7s8;s10;s3s10;s2;s8s13;s12;s5s6;s14;s3;s12;s12;s14;s14;s15;s16;s16;s16;s9;s9;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4995236 0.2144666 0.1815081 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= 11628 NPrTT= 58419 LenC2= 10223 LenP2D= 31801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.66D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 227 227 227 227 227 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1250.57569726566 -1249.91184214666 0.663855118996 -1250.79549600303 -0.883653856372 -1250.94459871731 -0.149102714279 -1251.14866924305 -0.204070525739 -1251.16604565279 -0.017376409737 -1251.17476517026 -0.008719517473 -1251.17585384476 -0.001088674498 -1251.17600201974 -0.000148174981 -1251.17600431975 -0.000002300008 -1251.17593346621 0.000070853537 -1251.17593175917 0.000001707037 -1251.17593400429 -0.000002245120 -1251.17593395811 0.000000046185 -1251.17593403410 -0.000000075989 -1251.17593403706 -0.000000002959 -1251.17593403732 -0.000000000260 -1251.17593403735 -0.000000000038 -1251.17593403739 -0.000000000042 -1251.17593404 19 1.245978084462e+03 -6.274020090337e+03 2.109023209609e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605155. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 3.37D+02 9.70D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.56D+02 3.02D+00. 108 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 6.02D-01 7.01D-02. 108 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 3.03D-04 1.16D-03. 78 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 4.89D-08 1.62D-05. 10 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 3.88D-12 2.41D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 8.63D-16 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 523 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.038 -2.028 176.269 8.262 -4.564 131.572 367.397 -10.034 317.584 24.711 -26.853 255.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2715.200S 2017-11-17T01:22:32.000+01:00 -76.50874 -18.82086 -18.79009 -18.74973 -18.73970 -14.04612 -14.01997 -14.01896 -14.01708 -10.00849 -10.00285 -9.99094 -9.97058 -9.96875 -9.95930 -9.95083 -9.90696 -9.89173 -9.89113 -6.47806 -4.69478 -4.69390 -4.69374 -0.99749 -0.96380 -0.95037 -0.92903 -0.88496 -0.84373 -0.83390 -0.81723 -0.73965 -0.69635 -0.68964 -0.66873 -0.61971 -0.60538 -0.59468 -0.56899 -0.55177 -0.52596 -0.50641 -0.49780 -0.49186 -0.47324 -0.44958 -0.44872 -0.43705 -0.42005 -0.41041 -0.40804 -0.40183 -0.38566 -0.38169 -0.37963 -0.36298 -0.35982 -0.35130 -0.34302 -0.34245 -0.32734 -0.32538 -0.32095 -0.31243 -0.30425 -0.30215 -0.28500 -0.27722 -0.26653 -0.25526 -0.24886 -0.23429 -0.23260 -0.21833 -0.20981 -0.20530 -0.08260 -0.07099 -0.04156 -0.02799 0.01773 0.01987 0.03378 0.05663 0.07043 0.07431 0.08563 0.09692 0.10068 0.10721 0.11079 0.11456 0.12341 0.12783 0.13405 0.14418 0.14755 0.15032 0.15389 0.16373 0.16597 0.16766 0.17306 0.17630 0.18405 0.18746 0.19490 0.19658 0.20164 0.21527 0.22120 0.23471 0.24240 0.25206 0.25890 0.26525 0.26721 0.27486 0.27718 0.28060 0.28505 0.28808 0.29311 0.30663 0.31136 0.31759 0.33136 0.34229 0.34568 0.35078 0.36333 0.36971 0.38229 0.38896 0.40758 0.41124 0.41794 0.43325 0.43863 0.44398 0.45371 0.46338 0.47251 0.47665 0.49608 0.50109 0.52136 0.53211 0.55139 0.55954 0.56271 0.57635 0.59598 0.60629 0.64737 0.65851 0.67517 0.69500 0.69871 0.71017 0.74591 0.74716 0.76177 0.76838 0.78063 0.79101 0.80796 0.82010 0.83618 0.84706 0.85890 0.86887 0.87152 0.88404 0.89374 0.91115 0.92770 0.94293 0.95098 0.97193 0.98038 0.99716 1.00673 1.03032 1.03126 1.05295 1.07058 1.07737 1.08251 1.09065 1.10021 1.10237 1.11670 1.13268 1.13821 1.16959 1.18365 1.21877 1.23902 1.26425 1.29214 1.39622 1.40319 1.46263 1.47520 1.57517 1.67986 1.70177 1.76085 4.66209 4.68697 4.75394 6.26614 22.34442 22.42208 22.45981 22.49272 22.49738 22.55949 22.59290 22.62375 22.64996 22.67127 31.41094 31.48315 31.53260 31.54213 41.48058 41.51883 41.53271 41.54554 166.62631 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 35 36 P O O O O N N N N 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 H H 1.379790 -0.530513 -0.263269 -0.587613 -0.221710 -0.556557 -0.008623 0.074095 -0.963799 0.174427 -0.024518 -0.458410 0.236455 -0.219276 -0.371026 -0.684534 -0.007537 -0.662548 -0.530440 0.228411 0.229974 0.229410 0.250499 0.258516 0.234877 0.222465 0.230862 0.375081 0.365785 0.215524 0.209624 0.231928 0.227208 0.231766 0.231533 0.252145 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 P O O O O N N N N C C C C C C C C C C 1.379790 -0.530513 -0.263269 -0.587613 -0.221710 -0.556557 -0.008623 0.074095 -0.222933 0.174427 -0.024518 -0.000026 0.236455 0.260634 -0.112511 0.003669 0.207987 0.006211 0.185004 0.00000 -7.53261197e-01 4.89760925e-01 -4.27931048e-01 2.22037989e+02 -2.02795505e+00 1.76269169e+02 8.26223063e+00 -4.56418072e+00 1.31571703e+02 -12.8153 -6.0206 -0.0021 -0.0020 -0.0017 3.2498 16.7813 23.3324 30.1332 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 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|A|A|A|A|A|A 15.9144 23.2121 30.0591 41.8977 48.0665 60.5614 90.2726 105.0925 112.2357 125.4098 154.4027 161.6878 176.3120 191.3808 209.3619 225.8666 234.2205 245.0666 256.3681 266.1319 285.3986 305.3301 318.6700 329.5082 362.4090 403.2818 406.5901 447.9671 457.3273 466.6549 507.5977 526.7254 541.8134 593.4984 640.0807 661.6293 709.4926 730.0738 792.4534 803.4429 806.6594 829.4675 872.9525 885.7466 897.6880 954.8919 961.3194 972.0071 980.3644 987.9865 1027.1802 1047.3861 1061.3378 1065.7388 1108.0037 1112.6462 1141.9545 1145.9484 1159.0050 1179.7210 1239.4342 1253.7703 1263.5271 1283.6666 1289.2841 1312.9691 1342.9637 1367.9653 1383.7688 1387.3016 1395.2816 1418.2633 1442.1223 1456.6036 1459.2073 1468.3582 1470.2451 1477.2095 1479.7740 1485.9356 1496.8692 1518.4347 1533.8344 1560.5095 1626.2467 2971.8900 2989.1641 2992.5140 2996.3643 2996.8282 3015.7871 3060.0554 3066.0274 3074.9230 3088.5372 3089.2945 3101.2855 3106.8625 3136.3276 3152.4218 3545.0371 3692.5283 2.9858 5.3156 3.3293 4.7163 2.9548 2.4792 5.9997 4.4881 3.7496 3.9703 5.4458 3.4621 2.8102 2.5194 1.7321 1.4869 1.7006 1.8138 1.9202 3.4019 4.4966 3.1284 2.4508 2.5227 2.6358 5.3311 5.0089 3.1270 4.1967 4.2109 3.0277 4.8397 3.3314 4.6025 7.0862 4.9359 6.0317 4.6907 1.3224 6.0659 1.0863 5.5996 4.6997 4.0125 1.5414 3.9735 5.0746 1.6868 2.2187 2.1337 2.7042 2.2349 3.9231 2.1793 2.2675 1.2578 1.4538 1.9650 2.3473 5.4461 1.8401 1.1395 1.8735 5.3352 2.7875 1.5765 3.2337 1.2620 1.2384 1.3783 1.2618 1.9285 1.3984 1.1098 1.0407 1.0502 1.0618 1.0460 1.0479 1.0938 1.0834 7.5243 5.0908 1.0996 7.3869 1.0322 1.0345 1.0369 1.0884 1.0571 1.0594 1.1086 1.1047 1.1018 1.1001 1.0981 1.1028 1.1024 1.1005 1.0920 1.0446 1.1024 0.0004 0.0017 0.0018 0.0049 0.0040 0.0054 0.0288 0.0292 0.0278 0.0368 0.0765 0.0533 0.0515 0.0544 0.0447 0.0447 0.0550 0.0642 0.0744 0.1420 0.2158 0.1718 0.1466 0.1614 0.2040 0.5108 0.4879 0.3697 0.5171 0.5403 0.4596 0.7911 0.5762 0.9552 1.7105 1.2730 1.7889 1.4731 0.4893 2.3070 0.4165 2.2699 2.1101 1.8547 0.7318 2.1347 2.7630 0.9390 1.2564 1.2271 1.6810 1.4445 2.6037 1.4584 1.6402 0.9174 1.1170 1.5203 1.8577 4.4657 1.6655 1.0554 1.7623 5.1797 2.7300 1.6012 3.4362 1.3914 1.3972 1.5629 1.4474 2.2855 1.7135 1.3873 1.3056 1.3341 1.3522 1.3448 1.3520 1.4230 1.4302 10.2214 7.0566 1.5777 11.5103 5.3714 5.4459 5.4708 5.7576 5.5936 5.6770 6.1161 6.1188 6.1378 6.1826 6.1744 6.2491 6.2696 6.3780 6.3939 7.7347 8.8562 0.4615 1.7298 0.0743 2.7997 0.4493 3.6655 1.4433 1.9696 4.8879 8.4656 3.2019 8.3951 7.4687 0.3780 1.4981 5.0832 1.6492 4.8733 1.2825 13.1305 1.5160 2.8422 0.5380 8.6420 15.3379 5.5965 27.2768 46.3901 20.1681 3.5287 100.6949 36.7118 199.1036 19.5407 20.9782 60.5040 22.5924 16.4078 3.9078 6.7217 2.6285 150.4979 14.2916 146.0661 5.9713 46.0143 65.4034 108.1326 22.0793 68.8236 59.7975 26.2236 48.4506 58.7563 12.0258 0.0117 5.4818 65.1280 93.7336 109.7622 18.0958 6.5687 109.1137 65.8321 57.4193 28.2258 165.5397 18.3738 0.6710 83.3061 24.8684 188.9072 58.4790 5.4919 12.7749 16.1637 15.3697 7.7493 6.2788 12.2315 11.4321 46.3849 33.9000 82.0141 255.1219 56.1661 33.1876 17.9776 32.4345 25.8561 15.2916 5.4951 34.1491 0.2915 32.4835 31.1627 32.2149 35.2570 20.3222 18.3398 75.5374 54.7101 15 8 8 8 8 7 7 7 7 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 1 1 0.00 0.01 0.04 -0.01 0.01 0.04 0.00 0.00 -0.03 0.01 0.02 0.04 -0.05 -0.05 0.00 -0.01 -0.01 0.02 -0.01 -0.01 0.05 0.00 -0.01 -0.05 0.00 0.01 0.05 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