Gaussian 09 GINC-KIMIK2064 CBGUSER 000268295 EM64L-G09RevD.01 1-Mar-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 140.09839999999997 0 1 AuxInfo=1/0/N:7,11,8,6,9,4,10,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:21O1NN2C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s6;s3s8;s1s2;s10;s6;s7;s7;s7;s2;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11981.inp" -scrdir="/scratch/" chk=000268295.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000268295 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 4 4 6 6 7 7 7 8 8 9 10 11 11 11 10 5 10 16 5 9 5 6 7 8 12 13 14 15 9 17 18 11 19 20 21 1.2137 1.4371 1.4169 1.0288 1.37 1.3542 1.4198 1.4038 1.4861 1.3959 1.091 1.096 1.0993 1.1101 1.4037 1.0868 1.0958 1.5036 1.0981 1.1032 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 5 5 5 6 2 2 3 4 4 8 4 4 4 13 13 14 6 6 9 3 3 8 1 1 2 10 10 10 19 19 20 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 10 16 16 9 6 7 7 3 4 4 8 12 12 13 14 15 14 15 15 9 17 17 8 18 18 2 11 11 19 20 21 20 21 21 124.17 113.4658 117.9645 118.4375 116.727 122.6826 120.5867 112.9414 123.9426 123.0075 120.7409 119.4754 119.7824 113.0494 111.8226 110.455 107.5915 107.2946 106.2897 118.7371 120.7426 120.5199 122.307 115.981 121.711 122.7296 123.8259 113.4119 112.9566 109.7868 112.0647 107.0638 107.9438 106.7145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 16 16 5 5 16 16 9 9 5 5 6 6 7 7 5 5 7 7 5 5 5 6 6 6 4 4 12 12 6 6 17 17 1 1 1 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 10 10 5 5 5 5 10 10 10 10 5 5 9 9 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 3 4 3 4 1 11 1 11 2 4 8 18 2 3 2 3 8 12 8 12 13 14 15 13 14 15 9 17 9 17 3 18 3 18 19 20 21 19 20 21 130.1689 -53.5258 -25.6905 150.6149 8.7231 -173.2806 163.5883 -18.4154 177.8236 1.4785 0.4509 -179.9073 -178.323 -2.3809 0.9906 176.9327 1.4012 -179.0212 -177.9277 1.6499 -168.2437 -46.6306 71.5229 11.0441 132.6573 -109.1892 0.3505 -179.8962 -179.2258 0.5275 -1.3515 179.027 178.8946 -0.7269 126.3645 6.9542 -111.4461 -51.6065 -171.0168 70.5828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3573 LenP2D= 12734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.46D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00706 0.00950 0.00973 0.01386 0.01534 0.01670 0.01753 0.02051 0.02083 0.02102 0.02140 0.02205 0.02992 0.03842 0.07209 0.07271 0.07462 0.07493 0.15239 0.15777 0.15838 0.15991 0.15995 0.16000 0.16005 0.16033 0.16265 0.16400 0.22082 0.22254 0.23427 0.23465 0.24813 0.24989 0.25343 0.31737 0.32540 0.33287 0.33747 0.33821 0.33858 0.33980 0.34087 0.34152 0.34690 0.35222 0.36539 0.38454 0.40947 0.42896 0.43411 0.45477 0.45632 0.51153 0.53252 0.57745 0.80506 RFO step: Lambda=-4.55337198D-07. 1 2 3 0.00135357 0.00000153 0.00000000 0.00000104 0.00000056 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.38658 2.69867 2.65148 1.93887 2.58385 2.56975 2.69945 2.68137 2.85556 2.66819 2.07112 2.08531 2.09064 2.08599 2.66807 2.06730 2.07010 2.88995 2.08763 2.07746 2.09062 2.23736 1.95356 2.03324 2.06947 2.01760 2.15610 2.10773 1.95959 2.16070 2.16105 2.11661 2.07089 2.09529 1.93086 1.93437 1.93782 1.89124 1.91163 1.85589 2.06108 2.11764 2.10400 2.13665 2.02527 2.12126 2.15938 2.14504 1.97865 1.94889 1.89721 1.93005 1.90752 1.88670 1.89262 2.36112 -0.84359 -0.40044 2.67804 0.09617 -3.02911 2.84310 -0.28218 3.14119 0.06273 0.01666 -3.12866 3.12071 -0.09120 -0.08430 2.98699 0.04336 -3.12849 -3.03673 0.07462 -2.88156 -0.78328 1.27529 0.19348 2.29175 -1.93286 0.02698 3.13594 -3.08395 0.02501 -0.06009 3.08543 3.11387 -0.02379 2.25327 0.14755 -1.92828 -0.90449 -3.01021 1.19715 0.00040 0.00008 -0.00007 -0.00009 -0.00003 0.00001 0.00011 -0.00003 -0.00001 0.00004 0.00001 0.00006 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00002 0.00003 0.00003 -0.00014 0.00009 0.00004 0.00000 0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00006 0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00004 -0.00001 0.00004 0.00004 0.00001 0.00005 0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00004 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00003 0.00012 0.00008 0.00012 -0.00004 0.00002 0.00003 0.00011 0.00009 0.00007 0.00007 0.00002 0.00005 0.00004 -0.00002 0.00003 0.00004 0.00000 0.00009 0.00003 0.00001 0.00004 0.00005 -0.00001 -0.00017 0.00006 -0.00001 0.00010 -0.00007 -0.00004 0.00008 -0.00004 0.00003 -0.00002 0.00000 -0.00005 0.00004 0.00004 0.00002 -0.00007 0.00004 -0.00003 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00007 0.00004 -0.00010 -0.00006 0.00002 0.00004 0.00002 -0.00002 -0.00001 -0.00016 -0.00024 0.00026 0.00017 0.00057 0.00065 0.00017 0.00026 -0.00028 -0.00020 0.00009 0.00006 0.00027 0.00018 0.00057 0.00048 -0.00004 -0.00001 -0.00034 -0.00030 -0.00013 -0.00011 -0.00002 0.00019 0.00020 0.00029 -0.00005 -0.00003 -0.00009 -0.00007 0.00004 0.00007 0.00001 0.00004 0.00003 0.00003 0.00001 -0.00005 -0.00006 -0.00008 0.00045 0.00016 -0.00038 -0.00020 -0.00007 0.00001 0.00032 -0.00011 -0.00006 0.00007 0.00001 0.00014 0.00001 -0.00007 -0.00003 0.00005 0.00000 -0.00014 0.00004 0.00009 0.00007 -0.00045 0.00044 0.00029 -0.00001 0.00005 -0.00010 0.00008 -0.00002 0.00019 -0.00003 -0.00005 0.00002 0.00001 0.00010 0.00005 -0.00021 -0.00001 -0.00011 0.00018 0.00007 0.00002 -0.00007 0.00006 -0.00001 -0.00004 -0.00011 -0.00026 0.00038 0.00030 -0.00008 0.00002 0.00003 -0.00012 -0.00016 -0.00122 0.00107 -0.00218 0.00011 0.00059 0.00004 0.00160 0.00105 0.00213 -0.00017 -0.00083 0.00054 -0.00204 0.00052 -0.00157 0.00099 0.00009 -0.00054 -0.00035 -0.00098 0.00064 0.00073 0.00085 0.00112 0.00121 0.00134 -0.00100 -0.00040 -0.00036 0.00023 0.00139 -0.00005 0.00081 -0.00064 0.00161 0.00143 0.00167 0.00215 0.00198 0.00221 0.00057 0.00024 -0.00025 -0.00024 -0.00005 0.00004 0.00043 -0.00003 0.00002 0.00014 0.00004 0.00019 0.00005 -0.00009 0.00001 0.00010 0.00000 -0.00005 0.00006 0.00010 0.00011 -0.00040 0.00044 0.00012 0.00005 0.00004 0.00000 0.00001 -0.00007 0.00027 -0.00007 -0.00002 0.00000 0.00001 0.00005 0.00008 -0.00017 0.00001 -0.00018 0.00022 0.00003 0.00005 -0.00007 0.00007 -0.00001 -0.00006 -0.00004 -0.00022 0.00027 0.00024 -0.00006 0.00006 0.00006 -0.00014 -0.00018 -0.00138 0.00083 -0.00193 0.00028 0.00116 0.00069 0.00177 0.00131 0.00185 -0.00037 -0.00074 0.00060 -0.00176 0.00070 -0.00100 0.00147 0.00005 -0.00054 -0.00070 -0.00128 0.00051 0.00061 0.00083 0.00131 0.00142 0.00163 -0.00105 -0.00043 -0.00046 0.00017 0.00143 0.00002 0.00081 -0.00060 0.00164 0.00146 0.00167 0.00210 0.00192 0.00213 2.38715 2.69891 2.65122 1.93863 2.58380 2.56979 2.69988 2.68135 2.85558 2.66833 2.07116 2.08550 2.09069 2.08590 2.66808 2.06739 2.07010 2.88990 2.08769 2.07756 2.09073 2.23696 1.95399 2.03336 2.06951 2.01763 2.15610 2.10774 1.95952 2.16097 2.16098 2.11658 2.07089 2.09530 1.93090 1.93446 1.93765 1.89125 1.91145 1.85611 2.06111 2.11769 2.10393 2.13672 2.02526 2.12120 2.15933 2.14482 1.97892 1.94913 1.89715 1.93011 1.90757 1.88656 1.89245 2.35974 -0.84276 -0.40237 2.67832 0.09732 -3.02841 2.84487 -0.28087 -3.14014 0.06236 0.01592 -3.12806 3.11895 -0.09049 -0.08529 2.98845 0.04340 -3.12903 -3.03742 0.07333 -2.88105 -0.78267 1.27612 0.19479 2.29317 -1.93122 0.02593 3.13551 -3.08440 0.02518 -0.05866 3.08545 3.11468 -0.02439 2.25492 0.14901 -1.92661 -0.90238 -3.00829 1.19928 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000396 0.000052 0.005323 0.001354 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.775826e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 3 3 4 4 4 6 6 7 7 7 8 8 9 10 11 11 11 10 5 10 16 5 9 5 6 7 8 12 13 14 15 9 17 18 11 19 20 21 1.2629 1.4281 1.4031 1.026 1.3673 1.3599 1.4285 1.4189 1.5111 1.4119 1.096 1.1035 1.1063 1.1039 1.4119 1.094 1.0955 1.5293 1.1047 1.0993 1.1063 -DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 5 5 10 5 5 5 6 2 2 3 4 4 8 4 4 4 13 13 14 6 6 9 3 3 8 1 1 2 10 10 10 19 19 20 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 10 16 16 9 6 7 7 3 4 4 8 12 12 13 14 15 14 15 15 9 17 17 8 18 18 2 11 11 19 20 21 20 21 21 128.1912 111.9307 116.4962 118.5717 115.5997 123.5355 120.764 112.2762 123.7992 123.819 121.2727 118.6535 120.0511 110.63 110.8314 111.0291 108.3601 109.5285 106.3345 118.091 121.3319 120.5504 122.4208 116.0396 121.5392 123.7233 122.9017 113.368 111.6633 108.7018 110.5837 109.2926 108.1001 108.4392 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 16 16 5 5 16 16 9 9 5 5 6 6 7 7 5 5 7 7 5 5 5 6 6 6 4 4 12 12 6 6 17 17 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 10 5 5 5 5 10 10 10 10 5 5 9 9 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 3 4 3 4 1 11 1 11 2 4 8 18 2 3 2 3 8 12 8 12 13 14 15 13 14 15 9 17 9 17 3 18 3 18 19 20 21 19 20 135.282 -48.3343 -22.9435 153.4402 5.5099 -173.555 162.8974 -16.1675 -180.023 3.5941 0.9547 -179.259 178.8035 -5.2251 -4.8298 171.1417 2.4842 -179.249 -173.9916 4.2752 -165.1011 -44.8787 73.0689 11.0855 131.3079 -110.7445 1.5457 179.6759 -176.6972 1.433 -3.4432 176.7822 178.4114 -1.3633 129.103 8.4538 -110.4822 -51.8234 -172.4726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.09839999999997 AuxInfo=1/0/N:7,11,8,6,9,4,10,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:21O1NN2C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s6;s3s8;s1s2;s10;s6;s7;s7;s7;s2;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310928 0.000000 4.016086 2.340311 0.000000 3.111306 2.521860 2.451892 0.000000 2.890087 1.437139 1.369970 1.419791 0.000000 4.360289 3.758332 2.799852 1.403827 2.404024 0.000000 2.822912 3.025326 3.816585 1.486063 2.550062 2.510414 0.000000 5.177676 4.188628 2.415817 2.433639 2.756901 1.395901 3.794841 0.000000 5.005213 3.598657 1.354249 2.788461 2.340465 2.408924 4.273949 1.403665 0.000000 1.213683 1.416946 3.539812 3.205467 2.522011 4.535509 3.191821 5.174755 4.735566 0.000000 2.401159 2.441643 4.638666 4.633920 3.812832 5.978954 4.523260 6.543904 5.940009 1.503598 0.000000 4.946354 4.668095 3.890785 2.160589 3.401580 1.090976 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0.06066 -0.20292 -0.18446 0.13630 0.34746 -0.37973 0.10601 -0.22627 0.01472 0.32178 -0.41329 0.11242 0.17376 -0.24176 -0.00801 -0.04122 -0.17919 -0.21145 -0.18510 0.33519 -0.72931 0.06518 -0.10702 -1.02385 -0.00249 -0.40374 0.20659 -0.39215 -0.01625 -1.51299 1.70239 0.11129 -0.45104 0.50703 0.60762 -0.12701 0.50876 -0.20187 -0.25394 0.07678 0.20722 -0.07796 -0.06774 -0.10854 -0.00012 0.00861 -0.12462 -0.04399 0.00996 -0.01515 0.01092 -0.00915 -0.00502 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13242 0.85926 0.97029 0.84067 1.30046 1.03956 1.07910 0.40125 0.36624 0.22768 1.15922 0.83103 0.82769 0.75013 0.95412 1.13519 1.01027 0.13485 0.40842 0.20967 1.15973 0.83037 0.88552 0.73396 1.04982 0.97381 0.91164 0.11900 0.09267 0.28628 1.17437 0.81400 0.76256 0.33651 0.90867 0.89329 0.79547 -0.10209 -0.08503 0.13570 1.17437 0.81404 0.76535 0.34131 0.83587 0.87279 0.84128 0.01364 0.08678 0.21339 1.17440 0.81406 0.75915 0.51332 0.92499 0.90550 0.78813 0.11874 0.11036 0.21967 1.17414 0.81429 0.72152 0.73999 0.94517 0.87483 0.93783 0.22359 0.15369 0.24165 1.17436 0.81415 0.75603 0.49770 0.93730 0.89541 0.79927 0.13421 -0.00900 0.17369 1.17441 0.81419 0.76786 0.49111 0.86189 0.92456 0.80572 0.13302 0.16911 0.21156 1.17453 0.81415 0.79707 0.22647 0.90551 0.74979 0.84054 0.06063 0.13175 0.06888 1.17415 0.81429 0.72548 0.71454 0.87994 0.93379 0.94298 0.15593 0.22234 0.24421 0.51751 0.23597 0.51479 0.26714 0.50977 0.26483 0.49596 0.20529 0.48888 0.19101 0.51722 0.25001 0.51644 0.24309 0.50803 0.24909 0.50418 0.23505 0.50679 0.24777 -0.2119 -0.6239 -1.8525 1.9662 -50.0394 -64.1412 -70.1481 -0.9913 -6.3133 1.2699 11.4035 -2.6983 -8.7052 -0.9913 -6.3133 1.2699 16.8124 55.3565 -8.5194 -5.0012 21.6193 -5.9399 2.0377 21.4857 -1.4583 10.2876 -1436.2346 -606.7564 -287.1399 135.2842 -75.6052 154.7044 112.8444 -75.4927 130.0441 -344.8993 -331.0599 -153.0075 28.5615 -16.9130 63.9684 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:7,11,8,6,9,4,10,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:21O1NN2C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s6;s3s8;s1s2;s10;s6;s7;s7;s7;s2;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351861 0.000000 4.135472 2.321491 0.000000 3.194066 2.519841 2.466637 0.000000 2.989905 1.428075 1.367315 1.428486 0.000000 4.459170 3.758335 2.808414 1.418922 2.409459 0.000000 2.923506 3.060316 3.853682 1.511099 2.590179 2.547592 0.000000 5.303584 4.192847 2.429263 2.467176 2.770827 1.411947 3.848849 0.000000 5.137714 3.588529 1.359853 2.813731 2.344621 2.421649 4.319704 1.411884 0.000000 1.262925 1.403100 3.566231 3.230219 2.546734 4.571496 3.252737 5.221509 4.773451 0.000000 2.456011 2.451451 4.638170 4.680247 3.837890 6.029907 4.620685 6.585938 5.953419 1.529298 0.000000 5.034855 4.671296 3.904153 2.169318 3.409494 1.095992 2.739443 2.178225 3.421191 5.331591 6.817786 0.000000 3.924732 4.123373 4.606943 2.162443 3.477372 2.641208 1.103500 4.038613 4.807567 4.349488 5.698048 2.382697 0.000000 3.056407 2.905600 4.114705 2.167113 2.828093 3.337464 1.106318 4.515979 4.778213 3.089797 4.216921 3.621265 1.791855 0.000000 2.219068 3.205031 4.311343 2.167728 3.005876 3.220365 1.103857 4.479200 4.883304 2.939817 4.303034 3.390377 1.802937 1.769000 0.000000 3.217779 1.026008 2.390770 3.335702 2.046109 4.433622 3.997385 4.615466 3.738737 2.075065 2.534941 5.418635 5.025616 3.723972 4.219917 0.000000 6.321886 5.284658 3.411908 3.463319 3.864348 2.190147 4.734328 1.093966 2.181825 6.300388 7.673287 2.529795 4.737007 5.450636 5.366880 5.676774 0.000000 6.071590 4.408508 2.087368 3.907715 3.316275 3.430249 5.411731 2.193507 1.095450 5.623236 6.676026 4.350404 5.883997 5.831096 5.966107 4.359188 2.541065 0.000000 3.229946 2.701213 4.887038 4.944178 4.107692 6.309746 4.819152 6.869451 6.213994 2.192373 1.104725 7.092222 5.851792 4.184725 4.697889 2.576059 7.961576 6.918545 0.000000 2.572555 3.368673 5.579187 5.320960 4.672360 6.689991 5.020190 7.370110 6.851863 2.150688 1.099344 7.378105 6.045130 4.638971 4.500835 3.602921 8.447700 7.620422 1.797632 0.000000 3.122141 2.807534 4.648874 5.201432 4.141205 6.450964 5.404008 6.797828 5.980329 2.179981 1.106309 7.332856 6.504086 5.101749 5.105716 2.595143 7.861184 6.556726 1.789899 1.789372 0.000000 2.2187756 0.7551357 0.6024040 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3572 LenP2D= 12696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.55D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -494.700812585067 -494.654920787538 0.045891797529 -494.862737007281 -0.207816219743 -494.884711761426 -0.021974754145 -494.943065471648 -0.058353710222 -494.945683604558 -0.002618132910 -494.945846599994 -0.000162995436 -494.945890902765 -0.000044302770 -494.945894404058 -0.000003501293 -494.945951394066 -0.000056990008 -494.945951461123 -0.000000067057 -494.945951514903 -0.000000053780 -494.945951556972 -0.000000042070 -494.945951562512 -0.000000005540 -494.945951562867 -0.000000000355 -494.945951562870 -0.000000000003 -494.945951562872 -0.000000000002 -494.945951563 17 4.929259305138e+02 -2.329448561159e+03 7.537038389499e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.33764503e-02 -2.45474026e-01 -7.28826745e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.018709330 -0.013407436 0.066449691 -0.003889580 0.001819523 0.004963095 0.006580487 -0.002929828 -0.001638376 0.005871081 -0.002164803 0.001673948 0.004554318 0.008214706 -0.008854130 -0.004713862 -0.001736601 0.003155579 0.006252313 -0.012208548 0.010734679 -0.007153519 0.007552357 -0.000691204 0.000959561 0.005187465 -0.003086864 0.009200251 0.013349967 -0.063817417 0.017971196 -0.004438500 0.001323695 -0.001315229 -0.002912715 0.000996863 -0.006686720 -0.000668333 -0.001258113 0.003392762 -0.001583888 -0.002896627 -0.001115085 -0.000480032 -0.004038136 -0.001437071 -0.000736000 0.003266316 -0.004737162 0.002414371 -0.000341868 -0.000380559 -0.000221551 -0.000118333 -0.001984101 -0.000954861 -0.004895049 -0.002788218 0.000779891 0.000845949 0.000128467 0.005124817 -0.001773698 0.066449691 0.012985636 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -494.952091461891 -494.952177781177 -0.000086319286 -494.952173851150 0.000003930027 -494.952178810857 -0.000004959707 -494.952245466084 -0.000066655227 -494.952245542659 -0.000000076575 -494.952245564779 -0.000000022121 -494.952245599562 -0.000000034782 -494.952245604034 -0.000000004472 -494.952245604137 -0.000000000104 -494.952245604138 0.000000000000 -494.952245604141 -0.000000000004 -494.952245604 12 4.925567754418e+02 -2.318137807583e+03 7.482427788171e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 -18.742379 -14.039070 -14.003730 -10.012608 -9.981523 -9.939437 -9.931356 -9.922880 -9.916632 -9.907204 -9.887022 -0.955824 -0.892351 -0.836076 -0.744207 -0.710635 -0.673168 -0.633210 -0.582112 -0.568707 -0.523916 -0.491540 -0.450484 -0.434163 -0.424264 -0.407204 -0.388927 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15.956341 15.955907 15.955956 15.955221 15.955217 15.954989 15.955422 2.458962 1.968624 2.032675 1.652863 1.640913 1.544739 1.535722 1.627843 1.494687 1.682651 1.413314 1.403243 1.318126 1.476628 1.123813 1.385382 1.032331 1.319996 1.241953 1.504066 1.341664 1.637700 1.363856 1.423124 1.514806 1.445157 1.890843 1.804047 2.142750 1.710032 1.609556 2.000134 1.240754 1.820082 1.304073 1.218036 1.153447 1.433713 1.188577 1.255180 1.378475 1.278548 1.228176 1.209897 1.295701 0.951186 1.701057 1.449384 1.293485 1.391550 1.424612 1.252025 1.337659 1.255777 1.404972 1.673871 2.061578 1.464005 1.436111 1.559428 2.020468 1.757936 2.119891 2.493797 1.966286 2.251188 2.126706 1.877857 1.880986 2.115307 1.784479 1.898964 2.815793 2.663399 2.708992 3.037134 2.109982 2.172550 2.344834 2.046575 2.155104 2.563868 2.139975 2.531061 2.631183 2.597989 2.872788 2.726612 2.942193 2.993251 2.866207 3.013558 2.960626 2.687763 2.690005 2.628901 2.610609 2.849925 2.685571 2.771001 2.590083 2.633295 2.629882 2.655710 3.322181 3.094356 4.110006 5.113958 57.409478 57.405319 57.409235 57.401467 57.388018 57.401120 57.386448 57.384589 80.071661 80.071319 105.846105 4.925567754418D+02 PT635.400S Thu Mar 1 15:14:54 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N C C C C C C C C H H H H H H H H H H -0.216940 -0.420606 -0.042801 0.366545 0.041166 -0.328334 -0.826698 -0.173112 -0.353437 0.230689 -0.807655 0.246519 0.218074 0.225403 0.298754 0.320114 0.232772 0.240462 0.242874 0.260766 0.245445 0.00000 -9.93944 -9.93136 -9.92288 -9.91663 -9.90720 -9.88702 -0.95582 -0.89235 -0.83608 -0.74421 -0.71064 -0.67317 -0.63321 -0.58211 -0.56871 -0.52392 -0.49154 -0.45048 -0.43416 -0.42426 -0.40720 -0.38893 -0.38059 -0.36652 -0.35823 -0.35071 -0.34920 -0.34348 -0.32980 -0.31563 -0.27231 -0.24672 -0.21957 -0.21296 -0.20550 -0.06572 -0.05147 -0.02054 0.05983 0.07864 0.09882 0.10315 0.11130 0.12697 0.13653 0.13728 0.14923 0.15919 0.16318 0.17233 0.17696 0.18313 0.21213 0.22169 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13252 0.85919 0.97316 0.86402 1.30277 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0.25409 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N C C C C C C C C H H H H H H H H H H -0.252136 -0.398681 -0.059476 0.339525 0.063129 -0.314296 -0.798522 -0.175072 -0.344122 0.213597 -0.786336 0.240800 0.212868 0.222469 0.297540 0.324706 0.230749 0.240840 0.236510 0.264232 0.241678 0.00000 -2.00335038e-01 -1.55275830e-01 -8.58533605e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5092 -0.3947 -2.1822 2.2753 -50.5830 -64.2534 -71.0163 -0.4321 -6.8193 1.5865 11.3679 -2.3025 -9.0654 -0.4321 -6.8193 1.5865 12.2935 57.6125 -12.2214 -6.7616 23.8683 -8.4079 -0.5986 23.1529 -3.8704 11.8746 -1467.5653 -618.5808 -304.8226 137.5270 -80.9814 158.7730 120.4052 -80.3620 139.0455 -352.4251 -341.1408 -156.6071 31.8017 -18.4889 65.1153 0 -494.9522456 4.342E-9 8.942E-5 8.4517388,-1.7118499,-6.7398889,-0.3212918,-5.0699846,1.1795361 C01 [X(C8H10N2O1)] -0.200335 -0.1552758 -0.8585336 @ -0.000116445 -0.000146654 0.000350642 0.000157124 0.000040186 -0.000086400 0.000000634 -0.000032120 -0.000003245 -0.000136411 -0.000054346 0.000037343 -0.000006098 0.000021110 -0.000100289 0.000056078 -0.000008959 0.000094369 0.000097735 0.000054070 0.000006583 0.000008104 0.000007821 -0.000060385 0.000011533 0.000035398 0.000082694 0.000076190 0.000223972 -0.000392453 -0.000089471 -0.000042081 0.000021191 -0.000007595 -0.000010305 -0.000008589 -0.000041571 -0.000034235 0.000029207 0.000000070 -0.000004319 0.000005056 -0.000040631 0.000015646 0.000004134 -0.000008676 -0.000084031 0.000055701 -0.000022212 0.000012049 -0.000012414 -0.000003728 -0.000006527 -0.000015767 0.000016353 0.000010140 -0.000028234 0.000022346 -0.000013959 0.000019735 0.000026672 0.000017145 0.000001122 140.09839999999997 AuxInfo=1/0/N:7,11,8,6,9,4,10,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:21O1NN2C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s6;s3s8;s1s2;s10;s6;s7;s7;s7;s2;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000268295 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.09839999999997 0 1 AuxInfo=1/0/N:7,11,8,6,9,4,10,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:21O1NN2C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s6;s3s8;s1s2;s10;s6;s7;s7;s7;s2;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28310.inp" -scrdir="/scratch/" chk=000268295-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000268295 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000374 0.000091 0.167644 0.037722 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.249064e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 582.3860213121 130 304 130 40 40 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 21 21 21 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 0 140.09839999999997 AuxInfo=1/0/N:7,11,8,6,9,4,10,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:21O1NN2C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s6;s3s8;s1s2;s10;s6;s7;s7;s7;s2;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351861 0.000000 4.135473 2.321491 0.000000 3.194067 2.519841 2.466637 0.000000 2.989906 1.428075 1.367315 1.428487 0.000000 4.459171 3.758335 2.808414 1.418923 2.409459 0.000000 2.923507 3.060316 3.853682 1.511098 2.590179 2.547591 0.000000 5.303584 4.192847 2.429262 2.467175 2.770827 1.411946 3.848848 0.000000 5.137715 3.588530 1.359853 2.813731 2.344621 2.421649 4.319703 1.411883 0.000000 1.262925 1.403100 3.566230 3.230219 2.546734 4.571496 3.252737 5.221509 4.773451 0.000000 2.456011 2.451450 4.638169 4.680247 3.837890 6.029907 4.620686 6.585937 5.953419 1.529299 0.000000 5.034856 4.671296 3.904153 2.169318 3.409495 1.095992 2.739442 2.178225 3.421191 5.331591 6.817786 0.000000 3.924733 4.123373 4.606943 2.162442 3.477372 2.641208 1.103500 4.038613 4.807567 4.349487 5.698048 2.382697 0.000000 3.056408 2.905600 4.114705 2.167114 2.828093 3.337465 1.106318 4.515979 4.778213 3.089797 4.216921 3.621266 1.791855 0.000000 2.219069 3.205031 4.311343 2.167728 3.005876 3.220365 1.103858 4.479200 4.883304 2.939817 4.303034 3.390376 1.802937 1.769000 0.000000 3.217780 1.026008 2.390770 3.335703 2.046109 4.433623 3.997385 4.615466 3.738737 2.075065 2.534940 5.418636 5.025616 3.723972 4.219917 0.000000 6.321886 5.284658 3.411907 3.463318 3.864348 2.190146 4.734327 1.093966 2.181825 6.300387 7.673287 2.529794 4.737006 5.450636 5.366879 5.676774 0.000000 6.071591 4.408508 2.087367 3.907715 3.316275 3.430249 5.411730 2.193507 1.095450 5.623235 6.676026 4.350403 5.883996 5.831096 5.966107 4.359188 2.541065 0.000000 3.229946 2.701212 4.887037 4.944178 4.107692 6.309746 4.819152 6.869450 6.213994 2.192374 1.104725 7.092222 5.851792 4.184725 4.697890 2.576058 7.961576 6.918545 0.000000 2.572554 3.368672 5.579186 5.320960 4.672359 6.689991 5.020190 7.370110 6.851862 2.150688 1.099344 7.378105 6.045129 4.638970 4.500835 3.602921 8.447699 7.620422 1.797632 0.000000 3.122140 2.807534 4.648874 5.201432 4.141204 6.450964 5.404008 6.797828 5.980329 2.179981 1.106308 7.332856 6.504085 5.101749 5.105716 2.595144 7.861184 6.556726 1.789898 1.789371 0.000000 C8H10N2O 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 0 140.09839999999997 AuxInfo=1/0/N:7,11,8,6,9,4,10,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:21O1NN2C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s6;s3s8;s1s2;s10;s6;s7;s7;s7;s2;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 2.2187756 0.7551357 0.6024041 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= 3741 NPrTT= 19176 LenC2= 3572 LenP2D= 12696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.55D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -494.709269139899 -494.619950737148 0.089318402751 -494.861306943831 -0.241356206683 -494.902100623212 -0.040793679381 -494.949046066145 -0.046945442933 -494.951983751242 -0.002937685098 -494.952182786446 -0.000199035204 -494.952229253568 -0.000046467122 -494.952233977184 -0.000004723616 -494.952284826361 -0.000050849177 -494.952284924494 -0.000000098134 -494.952284985785 -0.000000061290 -494.952285099957 -0.000000114173 -494.952285115321 -0.000000015364 -494.952285116740 -0.000000001418 -494.952285116765 -0.000000000025 -494.952285116779 -0.000000000014 -494.952285116778 0.000000000002 -494.952285117 18 4.925565928395e+02 -2.318137461244e+03 7.482425619751e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 402653184 MDV= 366325247 LenX= 366325247 LenY= 366307906 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387139. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.45D-15 1.52D-09 XBig12= 2.68D+02 8.95D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.45D-15 1.52D-09 XBig12= 7.48D+01 1.60D+00. 63 vectors produced by pass 2 Test12= 5.45D-15 1.52D-09 XBig12= 2.40D-01 5.10D-02. 63 vectors produced by pass 3 Test12= 5.45D-15 1.52D-09 XBig12= 7.73D-05 8.68D-04. 40 vectors produced by pass 4 Test12= 5.45D-15 1.52D-09 XBig12= 8.63D-09 1.18D-05. 3 vectors produced by pass 5 Test12= 5.45D-15 1.52D-09 XBig12= 1.25D-12 1.32D-07. 2 vectors produced by pass 6 Test12= 5.45D-15 1.52D-09 XBig12= 3.40D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 297 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.867 -3.034 105.470 5.551 2.931 58.573 248.475 -11.859 216.524 10.100 19.150 102.485 (Enter /mnt/data/applications/G09/g09/l716.exe) PT599.600S Thu Mar 1 15:17:33 2018 -18.74238 -14.03907 -14.00374 -10.01261 -9.98154 -9.93945 -9.93136 -9.92289 -9.91664 -9.90721 -9.88702 -0.95583 -0.89236 -0.83608 -0.74421 -0.71064 -0.67317 -0.63321 -0.58211 -0.56871 -0.52392 -0.49155 -0.45049 -0.43417 -0.42427 -0.40721 -0.38893 -0.38060 -0.36652 -0.35823 -0.35072 -0.34921 -0.34349 -0.32980 -0.31563 -0.27231 -0.24672 -0.21958 -0.21296 -0.20550 -0.06572 -0.05147 -0.02054 0.05983 0.07864 0.09880 0.10313 0.11130 0.12696 0.13652 0.13728 0.14922 0.15918 0.16317 0.17232 0.17696 0.18313 0.21212 0.22169 0.22918 0.23629 0.24020 0.26081 0.27254 0.27965 0.28825 0.29105 0.30564 0.32553 0.34080 0.35327 0.35503 0.36023 0.36459 0.37800 0.38374 0.40130 0.41213 0.42329 0.43351 0.44857 0.46467 0.49114 0.50717 0.53525 0.55730 0.58359 0.61216 0.62020 0.63965 0.64785 0.66069 0.68975 0.70420 0.76940 0.78870 0.81445 0.83050 0.87472 0.88995 0.91051 0.91964 0.95284 0.96584 0.98430 1.04382 1.05624 1.06277 1.09896 1.11667 1.14274 1.16523 1.21427 1.24361 1.29337 1.31194 1.42399 1.52376 1.67367 22.31198 22.40651 22.48972 22.56837 22.60467 22.62590 22.65221 22.72957 31.46086 31.55942 41.54624 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 O N N C C C C C C C C H H H H H H H H H H -0.252137 -0.398630 -0.059337 0.339553 0.062885 -0.314282 -0.798511 -0.175021 -0.344159 0.213640 -0.786357 0.240805 0.212857 0.222467 0.297535 0.324707 0.230740 0.240821 0.236509 0.264234 0.241682 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C C C C C -0.252137 -0.073923 -0.059337 0.339553 0.062885 -0.073477 -0.065652 0.055719 -0.103338 0.213640 -0.043933 0.00000 2.51886839e-01 -2.53215855e-01 -8.20901423e-01 1.43866918e+02 -3.03350263e+00 1.05469586e+02 5.55090568e+00 2.93141195e+00 5.85726983e+01 -42.0721 -5.3834 -0.0007 -0.0006 -0.0005 6.9065 8.9769 70.6803 86.8148 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 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 -41.9434 70.6638 86.7867 133.6277 155.8752 211.2814 280.5408 289.6641 323.6181 412.7743 455.5072 513.7268 536.2474 571.2822 583.8005 636.9634 671.5394 734.6602 772.7899 796.6986 860.1504 927.5233 936.9535 973.3734 989.5848 993.3901 1032.5194 1053.8045 1058.9535 1114.5915 1181.0615 1231.1371 1254.7429 1278.2385 1341.0260 1375.1139 1398.8144 1411.2215 1429.5189 1449.4848 1451.3048 1466.6816 1476.4874 1489.2026 1567.0865 1587.4522 1640.5063 2980.8874 2990.5414 3065.7441 3077.7300 3089.8084 3132.8219 3136.1064 3139.5631 3171.4353 3494.2690 1.0638 5.3611 3.1778 3.3886 1.3337 2.8108 3.8889 3.0960 3.6964 3.3130 3.5277 4.3260 3.1453 5.0684 2.6978 3.3992 1.6929 4.4121 5.2694 1.2567 4.4996 1.3496 4.9290 1.3804 1.4960 1.8426 1.6690 1.6108 2.3036 1.6753 1.7175 2.9120 2.8093 1.8230 5.5210 1.2412 1.2749 1.7695 2.0815 1.3835 1.1049 1.0515 1.2829 1.4646 4.8091 5.9946 6.0076 1.0365 1.0381 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