Gaussian 09 GINC-KIMIK2035 CBGUSER 000245178 EM64L-G09RevD.01 22-Jan-2018 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 275.1351609999998 0 1 AuxInfo=1/0/N:20,18,16,17,13,14,15,11,10,12,9,8,7,19,6,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,20.4/rA:33P4O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;;s1;s1;s5;s6s7;s1;s7;s8;s10;s9;s9;s11s12;s13;s14;s16s17;s3s4s12;s3;s5;s6;s10;s11;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-341.inp" -scrdir="/scratch/" chk=000245178.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 000245178 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 31 16 16 16 14 14 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 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 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 2 2 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 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 1 1 1 3 3 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 20 20 20 2 5 6 9 19 20 19 7 21 8 22 8 10 11 13 14 12 23 15 24 15 19 16 25 17 26 27 18 28 18 29 30 31 32 33 1.487 1.7795 1.7833 1.8249 1.3831 1.4525 1.2112 1.4367 1.0333 1.4126 1.0252 1.4421 1.3878 1.3966 1.3942 1.3955 1.4096 1.0931 1.3987 1.0877 1.4015 1.4781 1.4005 1.0939 1.3996 1.096 1.095 1.399 1.0886 1.3995 1.0886 1.0904 1.0946 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 5 5 6 19 1 1 7 1 1 8 5 5 8 6 6 7 1 1 13 7 7 12 8 8 15 10 10 15 9 9 16 9 9 17 11 11 12 13 13 18 14 14 18 16 16 17 3 3 4 3 3 3 31 31 32 1 1 1 1 1 1 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 5 6 9 6 9 9 20 7 21 21 8 22 22 8 10 10 7 11 11 13 14 14 12 23 23 15 24 24 15 19 19 16 25 25 17 26 26 12 27 27 18 28 28 18 29 29 17 30 30 4 12 12 31 32 33 32 33 33 116.7435 115.575 116.0646 95.4014 105.6502 104.8389 116.177 106.5674 118.8334 114.5198 108.0011 123.157 118.6457 115.3103 124.4916 120.1372 114.1947 125.5038 120.263 120.7939 117.4988 121.7071 118.841 121.2367 119.9223 118.9986 120.6585 120.3404 121.0297 120.9712 117.999 118.956 121.705 119.3386 119.0107 121.5844 119.4046 120.7241 119.9016 119.3743 119.9851 119.9642 120.0507 119.931 120.0056 120.0633 120.4099 119.8041 119.786 120.9193 110.6583 128.4223 102.5336 109.5907 109.5804 112.1096 112.1 110.6125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 D82 D83 2 2 6 6 9 9 2 2 5 5 9 9 2 2 5 5 6 6 20 20 19 19 19 1 1 21 21 1 1 22 22 5 5 10 10 5 5 8 8 6 6 7 7 1 1 14 14 1 1 13 13 7 7 23 23 8 8 24 24 10 10 19 19 10 10 15 15 9 9 25 25 9 9 26 26 13 13 28 28 14 14 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 19 19 20 20 20 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 21 7 21 7 21 8 22 8 22 8 22 13 14 13 14 13 14 4 12 31 32 33 8 10 8 10 7 11 7 11 6 11 6 11 12 23 12 23 15 24 15 24 16 25 16 25 17 26 17 26 15 19 15 19 12 27 12 27 11 27 11 27 3 4 3 4 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 30 -115.8407 15.3093 6.3814 137.5313 113.4572 -115.3928 116.4622 -28.0649 -6.6549 -151.182 -114.4351 101.0379 -174.9945 4.8258 -43.9034 135.917 56.1958 -123.9839 -0.1332 179.956 179.9414 60.7073 -60.8402 -4.6143 178.2331 -138.1436 44.7038 5.0366 -177.23 151.4231 -30.8434 -0.2696 -178.1334 177.0168 -0.847 177.3048 -2.6939 0.2813 -179.7175 -176.6507 2.7837 0.9556 -179.61 -179.9983 0.2169 0.1889 -179.5958 179.9701 -0.2118 -0.2113 179.6069 0.1521 -179.9571 -179.8492 0.0417 -0.5256 179.531 -179.9619 0.0947 -0.0339 179.9098 -179.9279 0.0158 -1.4221 178.6755 178.472 -1.4304 -0.0464 -179.9739 179.7436 -0.184 0.0908 -179.9943 -179.7313 0.1835 -0.0694 179.9968 179.8581 -0.0757 0.0468 179.9807 -179.868 0.0658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 198 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 33 33 33 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= 11325 NPrTT= 57749 LenC2= 9589 LenP2D= 30382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.58D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.00462 0.00964 0.00998 0.01054 0.01157 0.01588 0.01634 0.01667 0.01723 0.01794 0.01916 0.02039 0.02088 0.02091 0.02094 0.02096 0.02099 0.02103 0.02112 0.02122 0.02123 0.02125 0.02143 0.02162 0.05983 0.06467 0.09364 0.10141 0.10621 0.10679 0.11349 0.14530 0.15577 0.15917 0.15987 0.16000 0.16000 0.16000 0.16001 0.16007 0.16011 0.16023 0.16031 0.16310 0.21322 0.21997 0.22005 0.22684 0.23423 0.23697 0.24086 0.24150 0.24681 0.24950 0.24997 0.25149 0.25911 0.26656 0.27022 0.28035 0.34128 0.34247 0.34277 0.34289 0.34314 0.34369 0.34484 0.34775 0.34979 0.34997 0.35111 0.35523 0.36962 0.38177 0.38845 0.41554 0.41681 0.42007 0.42299 0.42753 0.43446 0.44372 0.45084 0.45565 0.45719 0.45838 0.46372 0.46683 0.47728 0.49453 0.53276 0.99272 RFO step: Lambda=-4.16957262D-08. 1 2 0.00065024 0.00000023 0.00000052 0.00000051 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 A58 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 D77 D78 D79 D80 D81 D82 D83 3.02203 3.34127 3.35813 3.51135 2.65806 2.79470 2.37734 2.67221 1.92407 2.65661 1.92456 2.71203 2.64658 2.66424 2.67321 2.67239 2.69274 2.06569 2.66571 2.06911 2.68121 2.80291 2.66863 2.07080 2.67047 2.07047 2.06791 2.67541 2.06958 2.67287 2.06955 2.07054 2.07756 2.08486 2.08497 2.08815 2.06960 1.93578 1.53341 1.89949 1.89858 2.00880 1.99786 2.14030 2.12697 1.99713 2.13987 2.13111 1.94093 2.23511 2.10715 1.94421 2.23635 2.10262 2.10871 2.06046 2.11402 2.07113 2.12617 2.08588 2.07278 2.10566 2.10474 2.10268 2.12137 2.05913 2.08140 2.10043 2.10135 2.08116 2.07962 2.12240 2.10994 2.10837 2.06488 2.09535 2.09185 2.09598 2.09552 2.09130 2.09636 2.09892 2.09130 2.09296 2.12895 1.95667 2.19757 1.83049 1.92671 1.92707 1.93907 1.93955 1.90057 -2.00175 0.94005 0.12706 3.06887 2.03166 -1.30972 2.01939 -0.93988 -0.12568 -3.08494 -2.03117 1.29275 -3.10212 0.03972 -0.77021 2.37163 0.87492 -2.26643 0.00410 -3.13767 -3.14028 1.05292 -1.04955 -0.09993 3.04158 -3.04344 0.09808 0.09522 -3.04367 3.05551 -0.08338 0.00261 -3.14145 -3.13892 0.00021 3.13219 -0.00758 -0.00949 3.13393 -3.13588 0.00479 0.00864 -3.13388 -3.13969 0.00480 0.00165 -3.13705 3.13966 -0.00490 -0.00168 3.13694 0.01000 -3.13425 -3.13338 0.00556 -0.00813 3.13590 3.13438 -0.00477 -0.00119 3.13802 -3.14021 -0.00101 0.00133 -3.14045 3.14033 -0.00146 -0.00027 -3.14153 3.13843 -0.00283 0.00033 3.14120 -3.13822 0.00266 -0.00106 3.14147 3.14020 -0.00045 0.00103 -3.14150 -3.13985 0.00081 0.00013 0.00000 -0.00001 -0.00002 -0.00003 0.00001 -0.00006 0.00002 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 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 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 0.00007 0.00003 -0.00009 -0.00007 0.00001 -0.00006 0.00005 -0.00004 0.00009 -0.00001 -0.00008 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 -0.00018 0.00016 0.00006 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0.00004 0.00012 0.00009 0.00000 0.00000 0.00006 0.00005 -0.00002 -0.00001 -0.00009 -0.00008 0.00003 0.00001 0.00004 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00010 -0.00005 -0.00006 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00005 0.00001 0.00001 0.00004 0.00004 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00003 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00003 0.00001 0.00004 0.00003 -0.00001 0.00008 -0.00005 0.00000 0.00006 -0.00004 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00003 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00008 -0.00003 -0.00005 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00010 0.00022 0.00009 0.00021 0.00014 0.00027 0.00003 -0.00013 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0.00017 -0.00003 -0.00005 0.00003 -0.00004 0.00004 -0.00001 -0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00003 0.00000 0.00002 -0.00004 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00009 -0.00002 -0.00007 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00042 -0.00023 0.00022 -0.00009 0.00036 0.00021 0.00059 0.00030 0.00068 0.00034 0.00072 -0.00090 -0.00093 -0.00095 -0.00098 -0.00084 -0.00087 0.00001 0.00004 0.00007 0.00007 0.00007 0.00012 0.00020 -0.00035 -0.00027 -0.00030 -0.00016 -0.00067 -0.00053 0.00012 -0.00001 0.00004 -0.00009 -0.00007 0.00001 0.00002 0.00009 -0.00007 -0.00006 0.00008 0.00009 -0.00008 -0.00013 -0.00005 -0.00010 0.00010 0.00018 0.00008 0.00015 0.00005 0.00006 -0.00002 -0.00002 -0.00002 -0.00004 -0.00002 -0.00004 -0.00005 -0.00003 -0.00006 -0.00004 0.00010 0.00013 0.00011 0.00014 -0.00001 -0.00001 0.00004 0.00004 -0.00004 -0.00001 -0.00012 -0.00009 0.00005 0.00003 0.00004 0.00002 -0.00002 0.00000 -0.00005 -0.00003 3.02231 3.34129 3.35810 3.51124 2.65796 2.79474 2.37727 2.67225 1.92408 2.65671 1.92457 2.71200 2.64660 2.66423 2.67320 2.67242 2.69272 2.06570 2.66572 2.06912 2.68123 2.80299 2.66863 2.07080 2.67047 2.07048 2.06790 2.67542 2.06957 2.67288 2.06955 2.07054 2.07755 2.08486 2.08497 2.08807 2.06941 1.93592 1.53349 1.89942 1.89869 2.00887 1.99781 2.14047 2.12694 1.99708 2.13990 2.13106 1.94097 2.23510 2.10712 1.94424 2.23630 2.10265 2.10874 2.06043 2.11402 2.07115 2.12613 2.08591 2.07278 2.10563 2.10478 2.10268 2.12138 2.05912 2.08140 2.10046 2.10132 2.08116 2.07963 2.12239 2.10992 2.10835 2.06492 2.09535 2.09186 2.09597 2.09551 2.09133 2.09635 2.09893 2.09130 2.09295 2.12904 1.95665 2.19750 1.83050 1.92670 1.92707 1.93907 1.93954 1.90057 -2.00179 0.94047 0.12683 3.06909 2.03157 -1.30936 2.01959 -0.93929 -0.12537 -3.08426 -2.03083 1.29347 -3.10302 0.03879 -0.77116 2.37065 0.87407 -2.26730 0.00410 -3.13763 -3.14021 1.05299 -1.04948 -0.09982 3.04178 -3.04379 0.09780 0.09492 -3.04383 3.05484 -0.08391 0.00272 -3.14147 -3.13887 0.00012 3.13212 -0.00757 -0.00947 3.13403 -3.13594 0.00473 0.00872 -3.13379 -3.13976 0.00467 0.00160 -3.13715 3.13977 -0.00472 -0.00160 3.13710 0.01005 -3.13419 -3.13340 0.00554 -0.00815 3.13587 3.13436 -0.00481 -0.00124 3.13799 -3.14027 -0.00105 0.00143 -3.14032 3.14043 -0.00131 -0.00028 -3.14154 3.13847 -0.00279 0.00029 3.14119 -3.13834 0.00256 -0.00101 3.14150 3.14025 -0.00043 0.00101 -3.14150 -3.13989 0.00078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000012 0.003604 0.000650 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.119935e-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 1 1 1 3 3 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 20 20 20 2 5 6 9 19 20 19 7 21 8 22 8 10 11 13 14 12 23 15 24 15 19 16 25 17 26 27 18 28 18 29 30 31 32 33 1.5992 1.7681 1.777 1.8581 1.4066 1.4789 1.258 1.4141 1.0182 1.4058 1.0184 1.4351 1.4005 1.4099 1.4146 1.4142 1.4249 1.0931 1.4106 1.0949 1.4188 1.4832 1.4122 1.0958 1.4131 1.0956 1.0943 1.4158 1.0952 1.4144 1.0952 1.0957 1.0994 1.1033 1.1033 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 5 5 6 19 1 1 7 1 1 8 5 5 8 6 6 7 1 1 13 7 7 12 8 8 15 10 10 15 9 9 16 9 9 17 11 11 12 13 13 18 14 14 18 16 16 17 3 3 4 3 3 3 31 31 32 1 1 1 1 1 1 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 5 6 9 6 9 9 20 7 21 21 8 22 22 8 10 10 7 11 11 13 14 14 12 23 23 15 24 24 15 19 19 16 25 25 17 26 26 12 27 27 18 28 28 18 29 29 17 30 30 4 12 12 31 32 33 32 33 33 119.642 118.5796 110.9122 87.8577 108.8329 108.7806 115.0958 114.4691 122.6301 121.8663 114.4273 122.6053 122.1034 111.2069 128.0625 120.7306 111.3951 128.1334 120.4714 120.8201 118.0557 121.1242 118.6671 121.8205 119.5123 118.7616 120.6455 120.593 120.4748 121.5458 117.9793 119.2555 120.3458 120.3985 119.2416 119.1535 121.6047 120.8905 120.8006 118.3088 120.0548 119.8545 120.0907 120.0645 119.8228 120.1126 120.2593 119.8227 119.918 121.9796 112.1091 125.9114 104.8793 110.3924 110.4131 111.1008 111.1279 108.8944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D76 D77 D78 D79 D80 D81 D82 2 2 6 6 9 9 2 2 5 5 9 9 2 2 5 5 6 6 20 20 19 19 19 1 1 21 21 1 1 22 22 5 5 10 10 5 5 8 8 6 6 7 7 1 1 14 14 1 1 13 13 7 7 23 23 8 8 24 24 10 10 19 19 10 10 15 15 9 9 25 25 9 9 26 26 13 13 28 28 14 14 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 19 19 20 20 20 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 21 7 21 7 21 8 22 8 22 8 22 13 14 13 14 13 14 4 12 31 32 33 8 10 8 10 7 11 7 11 6 11 6 11 12 23 12 23 15 24 15 24 16 25 16 25 17 26 17 26 15 19 15 19 12 27 12 27 11 27 11 27 3 4 3 4 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 -114.6921 53.8612 7.2801 175.8334 116.4054 -75.0414 115.7023 -53.8512 -7.2008 -176.7542 -116.3774 74.0691 -177.7385 2.2758 -44.1299 135.8844 50.129 -129.8567 0.2348 -179.7755 -179.9249 60.3278 -60.1347 -5.7258 174.2698 -174.3762 5.6194 5.4557 -174.3893 175.0677 -4.7774 0.1494 -179.9921 -179.8466 0.0119 179.4611 -0.4341 -0.5436 179.5612 -179.6724 0.2747 0.495 -179.5579 -179.8908 0.2748 0.0945 -179.7399 179.8895 -0.2808 -0.0962 179.7335 0.573 -179.5794 -179.5293 0.3183 -0.4661 179.674 179.5868 -0.2731 -0.0681 179.7952 -179.921 -0.0577 0.0761 -179.9346 179.9274 -0.0834 -0.0154 -179.9963 179.8189 -0.162 0.0189 179.9777 -179.8065 0.1523 -0.0605 179.9931 179.9203 -0.0261 0.0588 -179.9949 -179.8999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 275.1351609999998 AuxInfo=1/0/N:20,18,16,17,13,14,15,11,10,12,9,8,7,19,6,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,20.4/rA:33P4O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;;s1;s1;s5;s6s7;s1;s7;s8;s10;s9;s9;s11s12;s13;s14;s16s17;s3s4s12;s3;s5;s6;s10;s11;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.486977 0.000000 6.618879 7.542203 0.000000 7.364737 8.344249 2.258632 0.000000 1.779479 2.785510 5.039252 6.136083 0.000000 1.783349 2.771454 6.303165 6.494562 2.635209 0.000000 2.586223 3.663790 4.080645 4.826580 1.436679 2.396769 0.000000 2.594730 3.660540 4.960131 5.088715 2.432079 1.412557 1.442053 0.000000 1.824948 2.815353 7.566102 8.343312 2.872119 2.859677 3.755122 3.754831 0.000000 3.945889 4.947880 2.692941 3.659680 2.499616 3.684472 1.387776 2.452546 4.999347 0.000000 3.964881 4.946326 4.787215 4.300556 3.727118 2.497401 2.461659 1.396553 5.012016 2.842699 0.000000 4.942636 5.954018 2.353724 2.424195 3.761618 4.197961 2.408363 2.791794 5.987579 1.409610 2.433796 0.000000 2.807040 4.073730 7.229723 7.943614 3.244401 3.328884 3.842581 3.888684 1.394219 4.870068 4.958286 5.743824 0.000000 2.762218 3.126077 8.889795 9.718982 4.026717 3.930818 5.050079 5.010643 1.395546 6.318227 6.267852 7.343991 2.436518 0.000000 4.949787 5.952622 3.645943 2.903193 4.233351 3.742769 2.801525 2.408426 5.992237 2.447009 1.398667 1.401479 5.780752 7.321702 0.000000 4.103774 5.221723 8.335934 9.049309 4.576304 4.626842 5.202267 5.231663 2.407510 6.136822 6.203336 6.968197 1.400548 2.806007 6.996835 0.000000 4.073062 4.523540 9.805817 10.636557 5.158500 5.075299 6.145098 6.108756 2.408511 7.335215 7.288851 8.332074 2.807340 1.399598 8.310960 2.428553 0.000000 4.599198 5.399762 9.556789 10.334226 5.378789 5.356395 6.204492 6.196809 2.774717 7.254481 7.257642 8.165951 2.424260 2.423276 8.166582 1.398957 1.399534 0.000000 6.350707 7.329223 1.383083 1.211191 5.011150 5.675833 3.772115 4.269017 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3.789452 2.750348 5.479697 0.000000 4.565973 5.544851 5.836269 4.970623 4.532845 2.840778 3.466220 2.181803 5.625105 3.960684 1.094924 3.454852 5.625815 6.818763 2.181946 6.829838 7.838762 7.842801 4.668909 7.097756 5.480305 2.734963 5.053549 0.000000 2.991709 4.510555 6.717838 7.348253 3.030958 3.127210 3.408868 3.456413 2.183631 4.365668 4.447239 5.173237 1.095818 3.454742 5.202521 2.182005 3.931573 3.445424 6.413261 8.085570 3.561852 3.698619 4.827748 4.942034 0.000000 2.903317 2.591131 9.514176 10.370014 4.354263 4.299407 5.521663 5.492141 2.170238 6.838843 6.802109 7.929737 3.446313 1.095647 7.906651 3.931157 2.195504 3.452795 9.321540 10.959771 4.598156 4.495679 7.185089 7.099611 4.345618 0.000000 6.098399 7.156281 4.037926 2.550545 5.312283 4.698439 3.910185 3.428319 7.239085 3.446830 2.183622 2.164055 7.039871 8.575701 1.094289 8.250190 9.590106 9.446029 2.656325 5.014298 5.996114 4.989961 4.337102 2.528218 6.119577 8.916239 0.000000 5.029815 6.274588 8.872850 9.547527 5.345217 5.396436 5.899485 5.922962 3.432980 6.764041 6.812138 7.545391 2.175639 3.930968 7.561897 1.095172 3.446065 2.181412 8.664848 10.132058 5.648337 5.722226 7.080042 7.145155 2.511852 5.026319 8.385062 0.000000 4.991065 5.087104 11.155296 12.043967 6.205866 6.163989 7.340431 7.314865 3.432976 8.585493 8.552350 9.661096 3.930927 2.176163 9.639291 3.446414 1.095158 2.180423 11.007609 12.560324 6.365949 6.280015 8.870987 8.790934 5.026728 2.532031 10.614796 4.350556 0.000000 5.766013 6.489037 10.876862 11.687506 6.572191 6.571686 7.475543 7.470608 3.908251 8.545081 8.545541 9.494779 3.440822 3.441426 9.488786 2.178951 2.178765 1.095682 10.724717 12.196929 6.766387 6.751429 8.818242 8.798845 4.349213 4.360956 10.384796 2.509759 2.510346 0.000000 8.510535 9.426208 2.056889 3.782857 6.791240 8.289633 6.005353 7.022268 9.492987 4.631123 6.915460 4.454344 9.225417 10.740501 5.740751 10.277157 11.652026 11.441531 3.319271 1.099396 6.530371 9.146596 3.942922 7.889512 8.352806 11.083576 5.965199 10.306121 12.635129 12.291111 0.000000 8.731756 9.589034 2.131047 2.697105 7.151832 8.205245 6.114971 6.848962 9.926633 4.740673 6.432501 4.098621 9.740911 11.219671 5.121321 10.904345 12.239265 12.096048 2.727431 1.103261 7.103187 8.937642 4.400640 7.275384 8.826068 11.499711 5.077555 10.980762 13.241111 13.007581 1.816365 0.000000 8.764891 9.859143 2.131351 2.691840 7.153077 8.206943 6.117532 6.851151 9.672592 4.745424 6.435735 4.100466 9.237374 11.017577 5.122901 10.256784 11.880096 11.535088 2.726362 1.103320 7.125746 8.954019 4.408797 7.279968 8.247486 11.460861 5.078049 10.164288 12.922847 12.357767 1.816709 1.795231 0.000000 0.7381884 0.1322559 0.1270773 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= 220 220 220 221 221 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 57749 LenC2= 9475 LenP2D= 29940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.66D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 222 222 222 222 222 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1215.98219964207 -1215.68971063615 0.292489005923 -1216.23451768494 -0.544807048790 -1216.41067970296 -0.176162018020 -1216.48448730171 -0.073807598755 -1216.49732471333 -0.012837411614 -1216.49898560191 -0.001660888586 -1216.49925511625 -0.000269514333 -1216.49929312353 -0.000038007283 -1216.49929818705 -0.000005063517 -1216.49933509939 -0.000036912345 -1216.49933358720 0.000001512187 -1216.49933575680 -0.000002169593 -1216.49933574955 0.000000007242 -1216.49933580669 -0.000000057137 -1216.49933581035 -0.000000003657 -1216.49933581050 -0.000000000156 -1216.49933581052 -0.000000000015 -1216.49933581054 -0.000000000022 -1216.49933581 19 1.212357640856e+03 -6.040585471791e+03 2.018281513963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.26853505e-01 6.46564950e-01 5.56509222e-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 15 8 8 8 7 7 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 0.017590381 0.026869345 0.087437890 -0.041552355 -0.029893138 -0.108651008 -0.013221918 0.011607645 -0.010436703 0.046731395 -0.038802626 0.036045830 0.013098931 -0.019625996 0.002423923 0.016256917 0.009494874 -0.006049035 -0.001999858 0.000060891 0.006079073 -0.003239876 0.006007010 0.001275369 0.004468905 -0.004406843 -0.010807811 0.001561195 0.005895467 -0.003650115 0.001762411 -0.004219655 0.001928373 0.009838495 0.002009724 0.001663195 0.007990974 0.003226160 0.010829257 -0.011164924 -0.002325995 -0.009433123 0.005127116 -0.010486924 0.005546302 0.004703095 0.002268056 0.007257182 -0.008432772 0.000521303 -0.002117455 -0.009576246 0.004321686 0.005753332 -0.041446951 0.024051108 -0.026857148 -0.001287879 0.004593637 -0.002763520 -0.008063969 0.000471587 0.004891681 -0.004863752 0.004312081 0.001006667 0.000089048 -0.000391546 0.000747605 -0.002079291 -0.004180061 0.001681639 0.001313785 -0.000685723 -0.001625978 0.003751568 -0.000690622 -0.000448738 0.000989950 0.001513065 -0.000223600 0.001162012 0.001581047 0.003988009 -0.004242823 0.000128856 -0.001496932 -0.002624809 0.001509252 0.002145072 0.005783836 0.004387250 -0.000024292 0.006761912 -0.000864283 -0.000720151 0.004815495 0.001743367 0.004605208 0.108651008 0.018584654 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1216.53164880327 -1216.53166723576 -0.000018432494 -1216.53166713850 0.000000097263 -1216.53166732592 -0.000000187424 -1216.53166734001 -0.000000014094 -1216.53166734774 -0.000000007724 -1216.53166734793 -0.000000000187 -1216.53166734788 0.000000000042 -1216.53166734793 -0.000000000047 -1216.53166735 9 1.211217545780e+03 -5.982439060915e+03 1.989903459452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 V V V -76.489279 -18.798473 -18.748047 -18.737763 -14.040241 -14.036403 -10.018531 -9.965980 -9.961585 -9.944912 -9.943695 -9.935973 -9.932680 -9.932145 -9.931397 -9.929922 -9.919821 -9.916027 -9.914792 -9.909631 -6.460485 -4.677350 -4.677103 -4.674740 -0.996319 -0.918399 -0.918004 -0.869748 -0.826847 -0.801594 -0.777467 -0.710946 -0.700006 -0.695906 -0.679185 -0.648404 -0.606806 -0.593581 -0.570373 -0.567408 -0.549180 -0.516221 -0.497979 -0.489252 -0.471772 -0.451670 -0.438868 -0.427842 -0.426040 -0.415835 -0.414934 -0.408094 -0.400131 -0.397991 -0.386415 -0.380493 -0.377278 -0.355760 -0.353134 -0.347635 -0.343416 -0.328018 -0.322922 -0.321334 -0.299259 -0.297700 -0.278071 -0.261751 -0.251542 -0.248582 -0.243369 -0.232752 -0.219877 -0.214147 -0.185295 -0.081810 -0.072767 -0.061606 -0.035237 -0.011869 0.008544 0.020484 0.034152 0.048763 0.068974 0.075475 0.082362 0.088297 0.097689 0.106062 0.106435 0.113928 0.115899 0.126093 0.128349 0.149855 0.150624 0.158540 0.168214 0.170621 0.177665 0.189448 0.195100 0.199582 0.203880 0.209509 0.217054 0.230186 0.239175 0.246855 0.251447 0.253470 0.264659 0.270816 0.277119 0.284403 0.302403 0.307540 0.311400 0.314537 0.319913 0.328060 0.329282 0.337207 0.342319 0.348601 0.352343 0.358437 0.366399 0.372277 0.375780 0.378102 0.381700 0.383709 0.387191 0.394001 0.400455 0.404542 0.409267 0.418092 0.424884 0.434176 0.450832 0.453117 0.461588 0.468124 0.475708 0.493517 0.502924 0.513012 0.529025 0.546634 0.570767 0.587365 0.595815 0.597974 0.614274 0.616056 0.618090 0.636495 0.645602 0.655538 0.671804 0.689051 0.702110 0.707351 0.720967 0.724311 0.752011 0.761870 0.792900 0.804585 0.819077 0.824970 0.831555 0.835887 0.842738 0.866225 0.881798 0.889167 0.918398 0.929574 0.941027 0.950015 0.969211 0.982476 0.995181 1.003268 1.033859 1.048400 1.066004 1.071330 1.084106 1.095128 1.104814 1.132301 1.150279 1.177512 1.209510 1.235828 1.249333 1.289635 1.368026 1.413279 1.439401 1.457602 1.462150 1.588257 1.671873 1.749765 4.664016 4.714831 4.829409 6.361336 22.266327 22.292400 22.491862 22.512473 22.524235 22.531806 22.570675 22.600892 22.618441 22.653320 22.659538 22.721615 22.750139 22.776242 31.502588 31.520316 41.516157 41.518472 41.565186 166.745192 106.132932 29.116194 29.117221 29.118681 22.045616 22.045659 15.956323 15.955405 15.954987 15.958598 15.953920 15.954916 15.956196 15.954792 15.955913 15.955908 15.954016 15.954967 15.953928 15.954939 15.606612 14.674228 14.668115 14.675478 2.481001 1.992511 2.787116 2.527981 2.022035 1.521132 1.602039 1.703892 1.621604 1.686696 1.742314 1.704181 1.711695 1.607180 1.486907 1.623367 1.662738 1.685383 1.284018 1.212395 1.703391 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74221 1.22737 0.95387 1.02682 1.00781 0.32496 1.83041 1.82839 1.83217 0.16487 0.16671 0.16415 0.57985 0.53377 0.59833 0.24513 0.35986 0.20918 1.13272 0.85904 0.96686 0.99914 1.18623 1.13790 0.98782 0.46720 0.46499 0.36933 1.13240 0.85930 0.94947 0.89656 1.09054 1.07966 1.24509 0.30825 0.27738 0.45940 1.13253 0.85917 0.97419 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AuxInfo=1/0/N:20,18,16,17,13,14,15,11,10,12,9,8,7,19,6,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,20.4/rA:33P4O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;;s1;s1;s5;s6s7;s1;s7;s8;s10;s9;s9;s11s12;s13;s14;s16s17;s3s4s12;s3;s5;s6;s10;s11;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000245178 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H13N2O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.1351609999998 0 1 AuxInfo=1/0/N:20,18,16,17,13,14,15,11,10,12,9,8,7,19,6,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,20.4/rA:33P4O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;;s1;s1;s5;s6s7;s1;s7;s8;s10;s9;s9;s11s12;s13;s14;s16s17;s3s4s12;s3;s5;s6;s10;s11;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8141.inp" -scrdir="/scratch/" chk=000245178-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 000245178 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 31 16 16 16 14 14 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 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 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 2 2 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 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| 0.000178 0.000045 0.111636 0.027474 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.543309e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1564.7864180657 234 544 234 75 75 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 33 33 33 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 0 275.1351609999998 AuxInfo=1/0/N:20,18,16,17,13,14,15,11,10,12,9,8,7,19,6,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,20.4/rA:33P4O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;;s1;s1;s5;s6s7;s1;s7;s8;s10;s9;s9;s11s12;s13;s14;s16s17;s3s4s12;s3;s5;s6;s10;s11;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.599190 0.000000 6.787867 7.786970 0.000000 7.500430 8.551475 2.331408 0.000000 1.768125 2.912146 5.164068 6.200362 0.000000 1.777048 2.904179 6.352478 6.518236 2.459524 0.000000 2.682738 3.869433 4.159895 4.871812 1.414070 2.346902 0.000000 2.683360 3.863344 5.034150 5.114614 2.351053 1.405816 1.435144 0.000000 1.858124 2.851545 7.858614 8.631538 2.949578 2.955779 3.935315 3.933892 0.000000 4.049262 5.140446 2.759561 3.713262 2.530406 3.661841 1.400509 2.464796 5.213297 0.000000 4.060388 5.141523 4.858976 4.306441 3.674577 2.532146 2.469705 1.409857 5.221319 2.865777 0.000000 5.063142 6.159336 2.397686 2.443670 3.784685 4.211772 2.430343 2.817515 6.237392 1.424939 2.461315 0.000000 2.854318 4.156916 7.625881 8.340988 3.362062 3.411734 4.068752 4.089017 1.414604 5.167121 5.207782 6.082593 0.000000 2.815009 3.104288 9.167016 10.004391 4.114574 4.081735 5.230085 5.210503 1.414170 6.521224 6.500459 7.589899 2.463548 0.000000 5.060812 6.152763 3.702311 2.896238 4.218144 3.772098 2.816398 2.427233 6.234002 2.468653 1.410633 1.418836 6.093902 7.573925 0.000000 4.164125 5.288619 8.778658 9.512909 4.712305 4.746060 5.440595 5.453608 2.438828 6.459179 6.489503 7.347258 1.412175 2.835799 7.354802 0.000000 4.138139 4.512474 10.141990 10.995903 5.274302 5.247286 6.353514 6.335646 2.439121 7.582782 7.563159 8.632749 2.835772 1.413149 8.617230 2.454211 0.000000 4.670365 5.431236 9.968849 10.775754 5.517514 5.518073 6.440477 6.436141 2.812569 7.555777 7.557757 8.526919 2.449747 2.449544 8.521445 1.415767 1.414421 0.000000 6.477628 7.532466 1.406583 1.258032 5.062918 5.694968 3.803590 4.299793 7.610024 2.538098 3.796298 1.483235 7.369190 8.966423 2.487510 8.568419 9.971151 9.794656 0.000000 8.258668 9.227915 1.478892 2.713792 6.612855 7.818044 5.638680 6.481418 9.300732 4.238253 6.186596 3.752555 9.014224 10.604388 4.919262 10.111466 11.547073 11.324159 2.435189 0.000000 2.470709 3.304764 5.142273 6.527032 1.018176 3.462922 2.134597 3.308361 3.399747 2.826709 4.561460 4.221940 3.806003 4.400556 4.911289 5.028907 5.491646 5.753938 5.315279 6.517415 0.000000 2.479017 3.292434 7.162792 7.072567 3.462833 1.018432 3.306159 2.129625 3.398869 4.551684 2.829555 4.905984 3.872930 4.334323 4.210213 5.072483 5.432278 5.741241 6.375380 8.606390 4.453967 0.000000 4.569117 5.564425 2.392129 4.014643 2.854650 4.531079 2.184196 3.467194 5.633363 1.093116 3.958668 2.181732 5.577990 6.876508 3.453279 6.797361 7.894662 7.860034 2.757221 3.789452 2.750348 5.479697 0.000000 4.565974 5.544851 5.836269 4.970623 4.532846 2.840778 3.466219 2.181803 5.625105 3.960684 1.094925 3.454852 5.625816 6.818764 2.181945 6.829838 7.838762 7.842801 4.668909 7.097756 5.480306 2.734963 5.053549 0.000000 2.991710 4.510555 6.717838 7.348253 3.030958 3.127210 3.408867 3.456413 2.183631 4.365667 4.447238 5.173237 1.095818 3.454743 5.202521 2.182006 3.931573 3.445425 6.413261 8.085570 3.561852 3.698619 4.827748 4.942034 0.000000 2.903317 2.591132 9.514176 10.370013 4.354263 4.299407 5.521663 5.492141 2.170238 6.838843 6.802110 7.929737 3.446313 1.095646 7.906651 3.931156 2.195503 3.452794 9.321540 10.959771 4.598156 4.495678 7.185089 7.099612 4.345618 0.000000 6.098399 7.156281 4.037926 2.550545 5.312283 4.698439 3.910185 3.428319 7.239085 3.446830 2.183622 2.164056 7.039871 8.575701 1.094289 8.250190 9.590106 9.446030 2.656325 5.014298 5.996114 4.989962 4.337102 2.528217 6.119577 8.916239 0.000000 5.029815 6.274589 8.872850 9.547527 5.345218 5.396437 5.899485 5.922963 3.432980 6.764041 6.812138 7.545391 2.175640 3.930968 7.561897 1.095173 3.446065 2.181412 8.664848 10.132058 5.648337 5.722226 7.080042 7.145156 2.511853 5.026319 8.385063 0.000000 4.991066 5.087104 11.155296 12.043967 6.205867 6.163989 7.340431 7.314866 3.432977 8.585493 8.552351 9.661096 3.930927 2.176164 9.639292 3.446414 1.095158 2.180423 11.007609 12.560324 6.365950 6.280015 8.870987 8.790935 5.026729 2.532031 10.614796 4.350556 0.000000 5.766013 6.489037 10.876862 11.687506 6.572192 6.571687 7.475543 7.470608 3.908252 8.545081 8.545542 9.494778 3.440823 3.441426 9.488787 2.178951 2.178766 1.095683 10.724717 12.196929 6.766387 6.751429 8.818242 8.798846 4.349213 4.360956 10.384796 2.509759 2.510346 0.000000 8.510535 9.426208 2.056889 3.782857 6.791239 8.289632 6.005353 7.022269 9.492986 4.631124 6.915460 4.454345 9.225416 10.740501 5.740751 10.277157 11.652025 11.441530 3.319271 1.099396 6.530370 9.146596 3.942921 7.889512 8.352805 11.083576 5.965199 10.306121 12.635129 12.291110 0.000000 8.731755 9.589034 2.131048 2.697105 7.151832 8.205245 6.114971 6.848962 9.926633 4.740673 6.432501 4.098621 9.740911 11.219672 5.121322 10.904346 12.239265 12.096048 2.727432 1.103262 7.103187 8.937642 4.400640 7.275384 8.826068 11.499712 5.077555 10.980762 13.241111 13.007581 1.816366 0.000000 8.764890 9.859143 2.131351 2.691840 7.153077 8.206943 6.117532 6.851151 9.672591 4.745424 6.435734 4.100466 9.237374 11.017577 5.122902 10.256785 11.880096 11.535088 2.726362 1.103319 7.125745 8.954019 4.408796 7.279968 8.247486 11.460861 5.078050 10.164289 12.922847 12.357767 1.816708 1.795231 0.000000 C14H13N2O3P 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 0 275.1351609999998 AuxInfo=1/0/N:20,18,16,17,13,14,15,11,10,12,9,8,7,19,6,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,20.4/rA:33P4O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;;s1;s1;s5;s6s7;s1;s7;s8;s10;s9;s9;s11s12;s13;s14;s16s17;s3s4s12;s3;s5;s6;s10;s11;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7381884 0.1322559 0.1270773 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= 11325 NPrTT= 57749 LenC2= 9475 LenP2D= 29940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.66D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 222 222 222 222 222 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1216.00773015133 -1215.44206091862 0.565669232714 -1216.19364940846 -0.751588489840 -1216.45425544011 -0.260606031656 -1216.50979947109 -0.055544030974 -1216.52665132402 -0.016851852937 -1216.53079202395 -0.004140699927 -1216.53147378198 -0.000681758030 -1216.53157181041 -0.000098028428 -1216.53158815647 -0.000016346066 -1216.53159257140 -0.000004414928 -1216.53166983808 -0.000077266681 -1216.53166899303 0.000000845052 -1216.53167025227 -0.000001259237 -1216.53167031281 -0.000000060541 -1216.53167039990 -0.000000087086 -1216.53167040165 -0.000000001750 -1216.53167040180 -0.000000000151 -1216.53167040184 -0.000000000040 -1216.53167040180 0.000000000037 -1216.53167040 20 1.211217510605e+03 -5.982439342446e+03 1.989903743373e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500076. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 7.11D+02 1.47D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.96D+02 3.18D+00. 99 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 8.16D-01 8.26D-02. 99 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 4.23D-04 1.43D-03. 86 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.32D-07 3.16D-05. 14 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 1.24D-11 2.99D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 2.71D-15 6.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 499 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.634 10.130 154.773 13.049 -0.441 147.687 552.118 47.498 306.702 55.949 2.411 311.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2410.700S 2018-01-22T18:56:00.000+01:00 -76.48928 -18.79848 -18.74805 -18.73776 -14.04024 -14.03641 -10.01853 -9.96597 -9.96158 -9.94492 -9.94370 -9.93597 -9.93268 -9.93214 -9.93139 -9.92992 -9.91981 -9.91602 -9.91478 -9.90963 -6.46048 -4.67735 -4.67710 -4.67474 -0.99632 -0.91840 -0.91801 -0.86975 -0.82685 -0.80159 -0.77747 -0.71095 -0.70001 -0.69590 -0.67918 -0.64840 -0.60680 -0.59358 -0.57037 -0.56740 -0.54918 -0.51622 -0.49798 -0.48925 -0.47177 -0.45167 -0.43887 -0.42784 -0.42604 -0.41584 -0.41493 -0.40809 -0.40012 -0.39799 -0.38641 -0.38049 -0.37728 -0.35576 -0.35313 -0.34763 -0.34341 -0.32802 -0.32292 -0.32133 -0.29925 -0.29770 -0.27807 -0.26175 -0.25154 -0.24859 -0.24337 -0.23275 -0.21988 -0.21414 -0.18529 -0.08181 -0.07276 -0.06160 -0.03523 -0.01187 0.00855 0.02049 0.03415 0.04875 0.06896 0.07548 0.08236 0.08830 0.09767 0.10605 0.10641 0.11393 0.11589 0.12610 0.12835 0.14986 0.15063 0.15855 0.16822 0.17062 0.17765 0.18945 0.19509 0.19963 0.20390 0.20952 0.21705 0.23020 0.23917 0.24687 0.25145 0.25346 0.26465 0.27082 0.27712 0.28442 0.30239 0.30756 0.31141 0.31459 0.31993 0.32806 0.32931 0.33722 0.34236 0.34859 0.35237 0.35845 0.36635 0.37231 0.37581 0.37808 0.38169 0.38371 0.38719 0.39402 0.40045 0.40455 0.40927 0.41809 0.42489 0.43418 0.45084 0.45312 0.46158 0.46813 0.47575 0.49351 0.50292 0.51309 0.52904 0.54664 0.57075 0.58738 0.59582 0.59798 0.61430 0.61601 0.61811 0.63655 0.64564 0.65550 0.67189 0.68905 0.70213 0.70734 0.72096 0.72429 0.75200 0.76187 0.79289 0.80457 0.81905 0.82498 0.83157 0.83589 0.84272 0.86621 0.88181 0.88917 0.91837 0.92956 0.94104 0.95001 0.96921 0.98249 0.99518 1.00326 1.03391 1.04839 1.06601 1.07139 1.08417 1.09513 1.10482 1.13233 1.15028 1.17755 1.20950 1.23587 1.24934 1.28967 1.36801 1.41332 1.43942 1.45762 1.46216 1.58828 1.67188 1.74975 4.66402 4.71483 4.82943 6.36133 22.26633 22.29240 22.49187 22.51246 22.52424 22.53181 22.57068 22.60090 22.61844 22.65332 22.65955 22.72162 22.75014 22.77625 31.50258 31.52031 41.51616 41.51847 41.56518 166.74519 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 P O O O N N 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 1.203992 -0.571201 -0.298072 -0.261986 -0.861605 -0.837531 0.408970 0.368284 -0.111562 -0.490736 -0.350498 0.300870 -0.262588 -0.298635 -0.370571 -0.219072 -0.206672 -0.219719 0.156550 -0.500007 0.335012 0.332524 0.272738 0.232240 0.266545 0.290581 0.268439 0.238679 0.238511 0.237129 0.227745 0.241414 0.240231 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 20 P O O O N N C C C C C C C C C C C C C C 1.203992 -0.571201 -0.298072 -0.261986 -0.526592 -0.505007 0.408970 0.368284 -0.111562 -0.217998 -0.118258 0.300870 0.003958 -0.008054 -0.102133 0.019607 0.031840 0.017410 0.156550 0.209382 0.00000 -1.32504061e+00 1.44173470e+00 3.93541512e-01 3.23633743e+02 1.01295616e+01 1.54772944e+02 1.30493176e+01 -4.40683603e-01 1.47687047e+02 -7.9545 0.0005 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