Gaussian 09 GINC-KIMIK2125 CBGUSER 000069719 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.12040000000002 0 1 AuxInfo=1/0/N:11,9,10,6,7,8,12,5,3,4,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.2,10.3,11.1/rA:24NN1CC3CCC3C3C3C3C3C2HHHHHHHHHHHH/rB:;s1;s3;s1;s5;s4;s4;s7;s8;s9s10;s2s6;s3;s3;s5;s5;s1;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13099.inp" -scrdir="/scratch/" chk=000069719.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000069719 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 3 5 17 12 4 13 14 7 8 6 15 16 12 18 19 9 20 10 21 11 22 11 23 24 1.4517 1.4583 1.02 1.1603 1.4914 1.0989 1.0986 1.3949 1.395 1.525 1.0976 1.0977 1.4705 1.0969 1.0969 1.3948 1.0868 1.3948 1.0868 1.3947 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 1 1 1 4 4 13 3 3 7 1 1 1 6 6 15 5 5 5 12 12 18 4 4 9 4 4 10 7 7 11 8 8 11 9 9 10 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 17 17 4 13 14 13 14 14 7 8 8 6 15 16 15 16 16 12 18 19 18 19 19 9 20 20 10 21 21 11 22 22 11 23 23 10 24 24 111.1526 109.7503 109.3401 114.6877 109.9473 109.6978 108.5194 108.284 105.2685 120.0042 120.0079 119.9878 110.8892 109.9329 110.1943 109.0661 109.4122 107.2666 111.9514 109.8651 109.9269 109.094 109.0226 106.8407 120.0084 120.7269 119.2646 119.9997 120.7453 119.255 119.9999 120.0062 119.9938 120.0038 120.005 119.9912 120.0004 120.0058 119.9938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 2 2 12 12 6 6 15 15 -1 -2 180.0954 estimate D2E/DX2|estimate D2E/DX2 180.0587 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 5 5 5 17 17 17 3 3 3 17 17 17 1 1 13 13 14 14 3 3 8 8 3 3 7 7 1 1 1 15 15 15 16 16 16 4 4 20 20 4 4 21 21 7 7 22 22 8 8 23 23 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 4 13 14 4 13 14 6 15 16 6 15 16 7 8 7 8 7 8 9 20 9 20 10 21 10 21 12 18 19 12 18 19 12 18 19 11 22 11 22 11 23 11 23 10 24 10 24 9 24 9 24 -179.5436 57.8597 -57.4489 59.3775 -63.2191 -178.5277 179.2558 58.5705 -59.4508 -59.4249 179.8898 61.8685 -89.9703 89.9949 33.3941 -146.6407 147.1705 -32.8643 179.9892 0.1031 0.0241 -179.862 -179.9788 -0.0982 -0.0136 179.8669 -179.7207 -58.3466 58.953 -58.5233 62.8508 -179.8496 58.5268 179.9009 -62.7995 -0.0225 -179.9684 179.8653 -0.0807 0.0015 179.9689 -179.8807 0.0866 0.0105 -179.971 179.9564 -0.0251 0.0 179.9815 -179.9673 0.0142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4233 LenP2D= 14571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.00D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00354 0.00440 0.00473 0.01714 0.02087 0.02155 0.02157 0.02157 0.02161 0.02164 0.02191 0.02214 0.02326 0.04468 0.04585 0.05222 0.05639 0.05869 0.06147 0.06611 0.07917 0.08862 0.09962 0.11904 0.12546 0.13337 0.15662 0.15809 0.15994 0.16001 0.16014 0.16042 0.16305 0.21275 0.22001 0.22044 0.22368 0.23110 0.23624 0.25218 0.26977 0.30218 0.33605 0.33801 0.33888 0.33954 0.34026 0.34048 0.34865 0.35211 0.35222 0.35271 0.35274 0.35341 0.35783 0.36857 0.39703 0.42218 0.42623 0.44441 0.45382 0.46515 0.46672 0.49762 1.23920 RFO step: Lambda=-3.48361676D-08. 1 2 0.00101791 0.00000086 0.00000056 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.80119 2.78349 1.94614 2.25516 2.88163 2.11162 2.09735 2.67753 2.68074 2.93485 2.09000 2.11000 2.78151 2.08895 2.09360 2.67243 2.07386 2.66890 2.06983 2.67142 2.07099 2.67435 2.07137 2.07079 2.00690 1.94095 1.96124 1.94982 1.97305 1.86637 1.90423 1.91346 1.85356 2.10240 2.10506 2.07550 1.90710 1.88998 1.99098 1.90285 1.90585 1.86514 1.96604 1.89855 1.91872 1.91467 1.89550 1.86786 2.10632 2.08730 2.08957 2.10300 2.07061 2.10955 2.09563 2.09209 2.09544 2.09913 2.09126 2.09279 2.08675 2.09787 2.09856 3.12775 3.13880 -3.07373 1.05354 -0.98011 0.95550 -1.20041 3.04913 2.96362 0.89304 -1.18105 -1.07569 3.13692 1.06283 -2.44864 0.71623 -0.25431 2.91057 1.76881 -1.34950 -3.10938 0.03249 0.00933 -3.13200 3.11372 -0.03506 -0.00495 3.12946 -3.13356 -1.00689 1.03313 -1.07102 1.05566 3.09568 0.96096 3.08763 -1.15553 -0.00703 3.14091 3.13429 -0.00095 -0.00172 -3.14074 -3.13597 0.00820 0.00024 -3.13802 3.13547 -0.00279 0.00411 -3.14083 -3.14007 -0.00182 -0.00006 -0.00004 0.00001 0.00005 -0.00003 0.00003 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00015 -0.00021 -0.00003 0.00002 0.00001 0.00001 0.00004 0.00010 -0.00012 0.00003 0.00002 0.00006 -0.00004 0.00003 0.00001 -0.00006 -0.00002 0.00006 0.00001 0.00003 0.00001 -0.00005 -0.00001 0.00000 0.00001 0.00008 0.00015 0.00001 0.00004 -0.00011 -0.00003 0.00007 0.00003 -0.00012 0.00012 0.00000 -0.00003 0.00004 0.00008 -0.00005 -0.00004 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00004 0.00001 -0.00004 0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00007 -0.00005 0.00003 -0.00006 0.00003 0.00000 -0.00005 0.00005 -0.00002 -0.00020 0.00017 0.00018 0.00019 -0.00012 -0.00012 -0.00010 0.00127 0.00132 0.00125 0.00153 0.00158 0.00151 -0.00145 -0.00158 -0.00142 -0.00154 -0.00136 -0.00149 -0.00010 -0.00001 0.00003 0.00012 0.00010 0.00008 -0.00002 -0.00004 0.00022 0.00020 0.00024 0.00022 0.00020 0.00024 0.00016 0.00014 0.00019 -0.00008 -0.00001 -0.00017 -0.00009 0.00006 -0.00011 0.00008 -0.00008 0.00012 0.00006 0.00005 -0.00001 -0.00011 -0.00005 0.00005 0.00011 -0.00008 -0.00003 0.00002 0.00001 -0.00004 0.00008 0.00004 -0.00007 0.00007 -0.00007 0.00003 0.00005 0.00004 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00011 0.00011 0.00005 0.00005 0.00005 0.00015 0.00000 -0.00014 -0.00013 0.00009 -0.00010 0.00000 0.00012 0.00004 -0.00005 0.00001 -0.00003 -0.00009 -0.00004 0.00006 0.00005 -0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00005 -0.00007 0.00004 -0.00004 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00009 0.00009 -0.00045 -0.00054 -0.00050 -0.00053 -0.00061 -0.00057 0.00073 0.00063 0.00075 0.00083 0.00074 0.00085 -0.00056 -0.00026 -0.00046 -0.00015 -0.00069 -0.00039 0.00037 0.00031 0.00006 0.00000 -0.00028 -0.00025 0.00002 0.00005 0.00002 0.00000 0.00003 0.00014 0.00012 0.00015 0.00003 0.00000 0.00003 -0.00001 -0.00008 0.00005 -0.00002 -0.00016 0.00003 -0.00019 0.00000 -0.00013 -0.00007 -0.00006 0.00001 0.00022 0.00015 0.00003 -0.00004 -0.00024 -0.00024 0.00000 0.00003 -0.00003 0.00010 0.00007 0.00003 -0.00005 -0.00005 0.00005 0.00011 0.00000 0.00004 0.00002 -0.00008 0.00000 0.00005 0.00000 0.00006 0.00000 -0.00007 0.00000 0.00000 -0.00011 0.00019 0.00020 0.00006 0.00009 0.00004 -0.00002 -0.00007 -0.00011 -0.00002 0.00001 0.00001 0.00009 0.00008 0.00003 -0.00004 -0.00007 -0.00009 -0.00008 0.00004 0.00005 -0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00004 0.00000 0.00010 -0.00010 0.00002 0.00003 -0.00005 0.00000 -0.00006 0.00006 -0.00001 -0.00005 0.00006 0.00007 -0.00011 -0.00028 -0.00036 -0.00030 -0.00065 -0.00073 -0.00067 0.00200 0.00196 0.00200 0.00236 0.00232 0.00236 -0.00201 -0.00183 -0.00188 -0.00170 -0.00206 -0.00188 0.00027 0.00030 0.00009 0.00012 -0.00018 -0.00017 0.00000 0.00001 0.00024 0.00020 0.00027 0.00036 0.00031 0.00039 0.00019 0.00014 0.00022 -0.00009 -0.00009 -0.00012 -0.00012 -0.00010 -0.00008 -0.00011 -0.00008 -0.00001 -0.00001 -0.00001 0.00000 0.00010 0.00010 0.00008 0.00007 2.80096 2.78324 1.94614 2.25519 2.88161 2.11172 2.09742 2.67756 2.68069 2.93481 2.09005 2.11010 2.78151 2.08898 2.09362 2.67235 2.07385 2.66894 2.06983 2.67148 2.07099 2.67428 2.07137 2.07079 2.00679 1.94114 1.96145 1.94987 1.97314 1.86642 1.90420 1.91339 1.85345 2.10238 2.10507 2.07551 1.90719 1.89006 1.99101 1.90281 1.90578 1.86505 1.96596 1.89859 1.91877 1.91465 1.89549 1.86788 2.10630 2.08728 2.08960 2.10300 2.07071 2.10945 2.09565 2.09212 2.09539 2.09913 2.09120 2.09285 2.08674 2.09783 2.09861 3.12782 3.13869 -3.07401 1.05318 -0.98041 0.95486 -1.20114 3.04845 2.96562 0.89500 -1.17905 -1.07332 3.13924 1.06519 -2.45066 0.71440 -0.25619 2.90887 1.76675 -1.35138 -3.10911 0.03279 0.00942 -3.13187 3.11354 -0.03523 -0.00495 3.12946 -3.13332 -1.00669 1.03340 -1.07066 1.05597 3.09607 0.96115 3.08778 -1.15531 -0.00712 3.14082 3.13417 -0.00107 -0.00182 -3.14081 -3.13608 0.00812 0.00023 -3.13802 3.13546 -0.00279 0.00421 -3.14073 -3.13999 -0.00174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000013 0.005713 0.001018 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.423217e-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 1 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 3 5 17 12 4 13 14 7 8 6 15 16 12 18 19 9 20 10 21 11 22 11 23 24 1.4823 1.473 1.0299 1.1934 1.5249 1.1174 1.1099 1.4169 1.4186 1.5531 1.106 1.1166 1.4719 1.1054 1.1079 1.4142 1.0974 1.4123 1.0953 1.4137 1.0959 1.4152 1.0961 1.0958 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 1 1 1 4 4 13 3 3 7 1 1 1 6 6 15 5 5 5 12 12 18 4 4 9 4 4 10 7 7 11 8 8 11 9 9 10 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 17 17 4 13 14 13 14 14 7 8 8 6 15 16 15 16 16 12 18 19 18 19 19 9 20 20 10 21 21 11 22 22 11 23 23 10 24 24 114.9869 111.2081 112.3709 111.7162 113.0475 106.9353 109.1041 109.6331 106.201 120.4586 120.6109 118.9173 109.269 108.2881 114.0746 109.0253 109.1971 106.8646 112.6457 108.7788 109.9345 109.7025 108.6039 107.0205 120.683 119.5937 119.7233 120.4932 118.637 120.8685 120.0708 119.8682 120.06 120.2715 119.8205 119.9078 119.5621 120.1992 120.2384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 2 12 6 15 -1 179.2067 -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 5 5 5 17 17 17 3 3 3 17 17 17 1 1 13 13 14 14 3 3 8 8 3 3 7 7 1 1 1 15 15 15 16 16 16 4 4 20 20 4 4 21 21 7 7 22 22 8 8 23 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 13 14 4 13 14 6 15 16 6 15 16 7 8 7 8 7 8 9 20 9 20 10 21 10 21 12 18 19 12 18 19 12 18 19 11 22 11 22 11 23 11 23 10 24 10 24 9 24 9 -176.1117 60.3636 -56.156 54.7463 -68.7783 174.7021 169.8029 51.1674 -67.6692 -61.6323 179.7322 60.8957 -140.2968 41.037 -14.5707 166.7631 101.3454 -77.3208 -178.1541 1.8613 0.5344 -179.4502 178.4028 -2.0088 -0.2836 179.3047 -179.54 -57.6904 59.1939 -61.3647 60.4849 177.3692 55.0588 176.9084 -66.2072 -0.403 179.961 179.5816 -0.0544 -0.0988 -179.9509 -179.6778 0.47 0.0137 -179.7951 179.649 -0.1598 0.2352 -179.9561 -179.9128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.12040000000002 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-0.00638 -0.02208 -0.08377 0.02885 0.02653 -0.02238 0.00074 0.02676 0.01289 0.03599 -0.06780 0.01697 -0.00875 0.06088 0.11535 -0.07588 0.00758 -0.02300 0.00734 0.00442 -0.00075 -0.02572 0.02357 0.01946 -0.02410 0.06090 -0.00119 -0.06033 0.13468 0.03921 0.00159 -0.00174 0.08926 -0.00888 -0.09375 0.01013 -0.00053 -0.04037 -0.05323 0.03333 0.07164 0.10680 -0.10290 -0.12646 -0.07303 -0.04451 -0.04703 0.07915 0.02909 -0.03993 -0.05273 0.79445 -0.06091 0.39088 0.07586 -0.06174 -0.97872 0.35428 -0.03405 0.01095 -0.12095 0.71790 0.19189 0.02088 -0.00511 0.01146 0.00014 0.00358 0.00761 0.00471 0.00117 -0.00176 0.01153 0.00021 -0.00053 0.00003 -0.00027 -0.00001 -0.00004 -0.00015 0.00089 -0.00093 0.00172 -0.00181 0.00242 0.00032 -0.00050 -0.00158 -0.00013 -0.00634 0.00070 0.00336 -0.00049 -0.00986 -0.00096 -0.00037 -0.01073 -0.03756 -0.02382 0.04764 -0.05651 -0.03318 0.00477 0.01348 -0.02328 -0.02242 -0.13440 0.06140 0.01874 0.02377 0.12057 0.04179 -0.00328 0.00255 -0.07511 0.00324 0.00417 -0.00888 0.01055 -0.00002 0.00691 0.00272 -0.07704 0.09053 -0.27089 -0.62647 -0.15775 0.25117 -0.56626 -0.12071 0.05778 -0.10189 0.13665 0.51624 0.04030 0.06701 0.38656 -0.08640 0.33753 -0.07155 -0.09947 0.53258 -1.11621 -0.33079 -0.12577 -0.13360 0.16640 0.13078 -0.58612 -0.04277 0.02015 0.35559 -0.42911 0.17944 -0.11753 -0.00626 -0.52681 1.72116 2.56473 -0.72599 0.13724 -0.07807 0.04733 0.02964 -0.14241 0.10886 -0.01357 0.12628 -0.02629 0.13771 0.02412 -0.19017 3.90005 -0.29913 0.34557 -0.06392 -0.53121 -0.20264 -0.83931 0.43385 -0.27357 -0.09670 -0.41814 0.18562 0.03484 -0.39673 0.13537 0.45058 0.57242 -0.83883 -0.19121 -0.10013 -0.41171 0.44679 0.60475 -1.90812 0.04487 -0.85723 -0.15568 0.23333 3.59607 -1.18044 0.18845 0.00033 0.23315 -2.21631 -0.76631 -0.08908 0.04577 -0.11311 -0.00089 -0.02980 -0.05417 -0.02807 -0.03732 0.05250 -0.02664 -0.01105 0.01548 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 22 H 1S 2S 23 H 1S 2S 24 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15936 0.83092 0.83987 0.75492 0.90245 1.13908 1.01320 0.07743 0.31196 0.22101 1.16036 0.82966 0.94849 0.72428 1.05520 0.83136 0.85691 0.16020 0.21387 0.21124 1.17421 0.81414 0.72935 0.68527 0.86537 0.96128 0.85917 0.05694 0.28093 0.12420 1.17434 0.81390 0.75876 0.35433 0.90106 0.92896 0.78261 -0.13997 -0.23107 0.16537 1.17428 0.81427 0.73479 0.60911 0.80311 0.96372 0.88844 0.00511 0.25900 0.09392 1.17420 0.81420 0.72953 0.63293 0.83034 0.96538 0.91624 0.07349 0.18767 0.12473 1.17436 0.81401 0.75300 0.53007 0.91517 0.93539 0.78409 0.09675 0.17208 0.24076 1.17436 0.81400 0.75503 0.53191 0.91546 0.93871 0.77680 0.10425 0.17609 0.22590 1.17438 0.81411 0.75625 0.50274 0.91201 0.94048 0.77280 0.04145 0.09780 0.22127 1.17438 0.81411 0.75675 0.50245 0.91305 0.94067 0.77101 0.03943 0.09878 0.22148 1.17438 0.81414 0.75630 0.51447 0.92849 0.91982 0.77643 0.15882 -0.03431 0.23168 1.17462 0.81377 0.78305 0.32523 0.93654 0.78638 0.80924 0.13116 0.21166 0.19561 0.52156 0.28103 0.51907 0.25603 0.51806 0.24804 0.52029 0.27599 0.51198 0.24067 0.50543 0.22259 0.50938 0.25320 0.52117 0.24215 0.52005 0.23665 0.52078 0.24726 0.52058 0.24668 0.52038 0.24455 -3.8957 -0.9647 0.6011 4.0581 -100.7666 -64.7175 -72.4498 -1.0045 2.6530 -1.7753 -21.4553 14.5939 6.8615 -1.0045 2.6530 -1.7753 -285.3315 1.9375 2.3627 -9.7440 1.5729 42.2609 13.5776 0.4710 1.2911 -1.2707 -5960.0651 -313.5459 -199.8610 -1.1609 61.4856 0.0994 -0.7878 16.5439 -1.2719 -745.9509 -793.4531 -91.3966 -0.8873 -0.9070 0.4513 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:11,9,10,6,7,8,12,5,3,4,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.2,10.3,11.1/rA:24NN1CC3CCC3C3C3C3C3C2HHHHHHHHHHHH/rB:;s1;s3;s1;s5;s4;s4;s7;s8;s9s10;s2s6;s3;s3;s5;s5;s1;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.916954 0.000000 1.482327 6.035855 0.000000 2.489043 7.363531 1.524895 0.000000 1.472958 3.557638 2.492285 3.832195 0.000000 2.468080 2.665228 3.827851 4.938341 1.553058 0.000000 3.710706 8.522046 2.554089 1.416888 4.966830 6.174752 0.000000 2.943930 7.677164 2.557483 1.418588 4.356087 5.114283 2.442090 0.000000 4.874172 9.771362 3.857402 2.460177 6.229563 7.314931 1.414187 2.824623 0.000000 4.314668 9.040039 3.856772 2.457709 5.750606 6.440249 2.820484 1.412320 2.444439 0.000000 5.121222 10.005660 4.370154 2.845564 6.562557 7.432596 2.449856 2.452051 1.413654 1.415204 0.000000 3.787714 1.193379 4.997196 6.257201 2.517709 1.471914 7.448631 6.521777 8.659570 7.872336 8.849188 0.000000 2.177810 6.236286 1.117423 2.165479 2.818467 4.281322 2.629917 3.455838 4.039241 4.617406 4.854519 5.290233 0.000000 2.094651 6.006498 1.109869 2.166660 2.687959 4.045415 3.151267 2.981327 4.388974 4.267007 4.842280 5.055269 1.781148 0.000000 2.101234 3.639977 2.668753 4.075135 1.105981 2.180607 5.219554 4.597590 6.498977 6.008032 6.835623 2.780150 3.052868 2.387691 0.000000 2.181307 3.579954 2.886091 4.293647 1.116561 2.190684 5.201835 5.064658 6.537175 6.424940 7.064832 2.738852 2.766083 3.197175 1.785054 0.000000 1.029853 5.240845 2.088633 2.685273 2.094014 2.716936 3.749074 3.062551 4.801236 4.281173 5.023018 4.090078 2.553276 2.970454 2.983733 2.527053 0.000000 2.684967 3.212639 4.026374 4.944971 2.176986 1.105422 6.292930 4.834894 7.319087 6.106327 7.243350 2.117920 4.719255 4.115931 2.502145 3.097037 3.031316 0.000000 2.715883 3.200152 4.158932 5.090611 2.193780 1.107887 6.248175 5.225125 7.312054 6.454375 7.404930 2.105806 4.540096 4.630311 3.098988 2.567297 2.527473 1.779420 0.000000 4.024854 8.569137 2.755730 2.178933 5.072289 6.414757 1.097437 3.437627 2.177906 3.917901 3.442065 7.569136 2.372190 3.323765 5.305018 5.084042 4.085727 6.695689 6.506027 0.000000 2.649456 6.990876 2.742853 2.168275 3.931150 4.440251 3.428771 1.095305 3.919835 2.186709 3.449574 5.837805 3.799227 3.015035 4.139271 4.812564 2.876821 3.983466 4.616885 4.334365 0.000000 5.820121 10.671364 4.731028 3.449992 7.123890 8.268345 2.178215 3.920528 1.095920 3.439495 2.179798 9.581855 4.718934 5.249941 7.394342 7.321009 5.710815 8.339178 8.237560 2.504085 5.015707 0.000000 4.976245 9.459469 4.732209 3.448354 6.370783 6.857195 3.916598 2.176187 3.438412 1.096120 2.179722 8.290281 5.585023 5.069283 6.617457 7.145470 4.924593 6.374339 6.849724 5.014013 2.519406 4.346662 0.000000 6.185357 11.049951 5.465936 3.941379 7.636377 8.452337 3.443889 3.445375 2.181203 2.183019 1.095814 9.884455 5.929249 5.915102 7.914674 8.145660 6.040508 8.220033 8.383628 4.347820 4.357528 2.513813 2.513590 0.000000 3.7075419 0.2954613 0.2785306 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= 140 140 140 140 140 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4226 LenP2D= 14537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.06D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -496.848319412045 -496.889774164801 -0.041454752756 -496.975723167819 -0.085949003018 -496.653581287999 0.322141879820 -497.012736648960 -0.359155360961 -497.042879163176 -0.030142514216 -497.043007093568 -0.000127930393 -497.043029036711 -0.000021943142 -497.043036370358 -0.000007333647 -497.042866765159 0.000169605199 -497.042866945396 -0.000000180238 -497.042866930043 0.000000015354 -497.042866994436 -0.000000064393 -497.042867009110 -0.000000014674 -497.042867009346 -0.000000000236 -497.042867009395 -0.000000000049 -497.042867009411 -0.000000000016 -497.042867009 17 4.951670279615e+02 -2.359458200933e+03 7.649349269232e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 4160749568 MDV= 4106164727 LenX= 4106164727 LenY= 4106143550 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53267008e+00 -3.79551470e-01 2.36472160e-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 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004695094 0.011050100 0.013491506 0.068457103 0.000594441 -0.026326143 -0.003629610 0.001466258 -0.017472755 0.010996903 0.000608386 0.000160981 0.001820139 0.001774533 -0.003300071 0.008088404 0.001673685 0.001995317 -0.001153459 -0.008916921 0.000812593 -0.001826147 0.010012198 0.000894091 -0.005737681 -0.010749995 0.002768430 -0.004695660 0.010584423 0.001748985 -0.012565518 -0.000315107 0.004222329 -0.066324763 -0.001581739 0.027375611 0.000566446 -0.010501846 -0.010430466 0.004448305 0.005831598 -0.000602946 -0.001278983 0.004210081 -0.002796491 0.006945588 -0.008660439 -0.009739363 -0.003952077 -0.005017320 0.009886065 -0.001605984 0.004657129 0.002814409 0.000466042 -0.005497597 0.004551762 0.004471041 -0.005428112 -0.002510372 0.005046397 0.004215391 -0.001378548 -0.003441650 -0.005714836 0.001009333 -0.003285028 0.005726836 0.000879521 -0.006504900 -0.000021147 0.001946222 0.068457103 0.013447921 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -497.054976205695 -497.054994731072 -0.000018525377 -497.054994761904 -0.000000030832 -497.054994757504 0.000000004400 -497.054994796593 -0.000000039088 -497.054994797474 -0.000000000882 -497.054994797527 -0.000000000052 -497.054994797548 -0.000000000021 -497.054994797543 0.000000000005 -497.054994798 9 4.943812551681e+02 -2.344015760769e+03 7.577564402941e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 4160749568 MDV= 4106164727 LenX= 4106164727 LenY= 4106143550 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= 10440 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 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 -14.015867 -13.999869 -9.951861 -9.950425 -9.947988 -9.937107 -9.919281 -9.910514 -9.909610 -9.909493 -9.909200 -9.905013 -0.845856 -0.836873 -0.778932 -0.729974 -0.690238 -0.676469 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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 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 22 H 1S 2S 23 H 1S 2S 24 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15935 0.83102 0.83284 0.75825 0.89930 1.21644 0.93108 0.09840 0.44875 0.12841 1.16044 0.82963 0.95376 0.74728 1.04682 0.82400 0.83773 0.16628 0.22700 0.22537 1.17431 0.81420 0.72942 0.67792 0.84249 0.93499 0.86520 0.06475 0.24452 0.13849 1.17442 0.81400 0.75631 0.40386 0.89185 0.88518 0.80090 -0.12255 -0.15004 0.12189 1.17434 0.81431 0.73333 0.62607 0.79330 0.93090 0.90037 0.01903 0.22222 0.13125 1.17425 0.81421 0.72909 0.63841 0.82439 0.94915 0.91757 0.07055 0.18209 0.13292 1.17440 0.81406 0.75175 0.55289 0.91024 0.89540 0.80427 0.08442 0.20945 0.24300 1.17439 0.81404 0.75216 0.55598 0.92707 0.88720 0.79682 0.11136 0.16499 0.19228 1.17442 0.81415 0.75603 0.51779 0.91741 0.89038 0.79412 0.08309 0.09559 0.17669 1.17442 0.81414 0.75561 0.52020 0.90778 0.89507 0.79943 -0.02205 0.15038 0.22702 1.17443 0.81417 0.75581 0.52970 0.92790 0.87636 0.79696 0.13621 0.03507 0.19490 1.17467 0.81382 0.78772 0.33818 0.93501 0.77495 0.78858 0.11396 0.21484 0.20687 0.51373 0.28561 0.51216 0.25845 0.51434 0.25605 0.51210 0.28078 0.50416 0.23981 0.50184 0.23027 0.50466 0.25555 0.51627 0.25115 0.51281 0.22158 0.51609 0.25750 0.51610 0.25800 0.51585 0.25514 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 N N C C C C C C C C C C H H H H H H H H H H H H -0.303862 -0.018297 -0.486296 0.424189 -0.345119 -0.432635 -0.439885 -0.376298 -0.219679 -0.222006 -0.241506 -0.148606 0.200660 0.229386 0.229614 0.207116 0.256028 0.267898 0.239789 0.232576 0.265606 0.226418 0.225903 0.229005 0.00000 -1.52310369e+00 -3.69792524e-01 2.89183258e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8713 -0.9399 0.7350 4.0511 -102.7453 -67.7471 -69.8760 -1.2474 2.1021 3.0072 -22.6225 12.3757 10.2468 -1.2474 2.1021 3.0072 -302.0140 -2.5747 2.1829 -5.9304 -19.5395 26.2872 11.1935 -0.3023 0.8887 -9.5080 -6103.8107 -319.2276 -234.2597 -202.4199 14.6417 -118.3697 -53.0724 -3.3985 -75.6604 -784.7324 -803.7717 -89.5350 17.4893 -1.2424 -47.0801 0 -497.0549948 3.198E-9 1.86E-5 -16.8192711,9.2010303,7.6182408,-0.9274047,1.5628378,2.2357434 C01 [X(C10H12N2)] -1.5231037 -0.3697925 0.2891833 @ -0.000019587 -0.000004927 -0.000039681 0.000052612 -0.000006279 -0.000009282 0.000047429 0.000032494 0.000057880 -0.000000545 -0.000042901 -0.000011189 -0.000028741 0.000016065 0.000028811 -0.000032040 -0.000027470 -0.000005743 -0.000008310 0.000021717 0.000003886 0.000000971 0.000001867 -0.000003081 0.000018602 0.000001023 -0.000008525 0.000002792 -0.000007700 -0.000002238 0.000007604 0.000007449 0.000004475 -0.000048207 0.000001873 0.000005509 -0.000003984 -0.000024028 -0.000023548 -0.000001692 0.000018663 -0.000014950 0.000003244 0.000011939 -0.000006892 0.000007608 -0.000019298 -0.000018573 -0.000002355 0.000015584 0.000018776 -0.000000186 0.000007712 0.000010247 0.000001895 -0.000006824 0.000008110 0.000001776 0.000000881 -0.000004713 -0.000002648 0.000004839 0.000016293 -0.000001015 0.000001994 -0.000008820 0.000006939 -0.000001162 0.000007675 -0.000002160 -0.000003510 -0.000004426 148.12040000000002 AuxInfo=1/0/N:11,9,10,6,7,8,12,5,3,4,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.2,10.3,11.1/rA:24NN1CC3CCC3C3C3C3C3C2HHHHHHHHHHHH/rB:;s1;s3;s1;s5;s4;s4;s7;s8;s9s10;s2s6;s3;s3;s5;s5;s1;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000069719 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:11,9,10,6,7,8,12,5,3,4,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.2,10.3,11.1/rA:24NN1CC3CCC3C3C3C3C3C2HHHHHHHHHHHH/rB:;s1;s3;s1;s5;s4;s4;s7;s8;s9s10;s2s6;s3;s3;s5;s5;s1;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3677.inp" -scrdir="/scratch/" chk=000069719-Freq.chk nprocshared=8 mem=31GB #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 000069719 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000091 0.000034 0.035111 0.012288 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.040863e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 594.8230688150 144 336 144 43 43 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 24 24 24 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 0 148.12040000000002 AuxInfo=1/0/N:11,9,10,6,7,8,12,5,3,4,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.2,10.3,11.1/rA:24NN1CC3CCC3C3C3C3C3C2HHHHHHHHHHHH/rB:;s1;s3;s1;s5;s4;s4;s7;s8;s9s10;s2s6;s3;s3;s5;s5;s1;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.916954 0.000000 1.482326 6.035854 0.000000 2.489043 7.363531 1.524895 0.000000 1.472958 3.557638 2.492285 3.832195 0.000000 2.468080 2.665228 3.827851 4.938340 1.553058 0.000000 3.710707 8.522046 2.554090 1.416889 4.966831 6.174753 0.000000 2.943930 7.677164 2.557482 1.418587 4.356087 5.114283 2.442090 0.000000 4.874172 9.771361 3.857402 2.460177 6.229562 7.314930 1.414186 2.824623 0.000000 4.314668 9.040038 3.856772 2.457709 5.750606 6.440248 2.820484 1.412320 2.444440 0.000000 5.121222 10.005660 4.370154 2.845565 6.562557 7.432596 2.449855 2.452051 1.413654 1.415204 0.000000 3.787714 1.193379 4.997196 6.257201 2.517710 1.471915 7.448632 6.521777 8.659570 7.872336 8.849189 0.000000 2.177810 6.236286 1.117423 2.165479 2.818467 4.281322 2.629917 3.455838 4.039240 4.617406 4.854519 5.290233 0.000000 2.094650 6.006498 1.109869 2.166659 2.687959 4.045415 3.151267 2.981327 4.388973 4.267007 4.842280 5.055269 1.781148 0.000000 2.101234 3.639977 2.668752 4.075134 1.105981 2.180607 5.219555 4.597590 6.498977 6.008032 6.835624 2.780151 3.052868 2.387690 0.000000 2.181307 3.579954 2.886091 4.293647 1.116562 2.190684 5.201835 5.064658 6.537175 6.424940 7.064833 2.738852 2.766083 3.197175 1.785054 0.000000 1.029852 5.240845 2.088632 2.685272 2.094013 2.716936 3.749075 3.062550 4.801236 4.281172 5.023018 4.090079 2.553276 2.970453 2.983733 2.527053 0.000000 2.684967 3.212640 4.026374 4.944971 2.176986 1.105422 6.292931 4.834894 7.319087 6.106326 7.243351 2.117921 4.719255 4.115931 2.502145 3.097038 3.031316 0.000000 2.715883 3.200152 4.158932 5.090611 2.193780 1.107887 6.248175 5.225125 7.312054 6.454375 7.404930 2.105806 4.540097 4.630310 3.098989 2.567298 2.527473 1.779420 0.000000 4.024854 8.569138 2.755731 2.178934 5.072290 6.414758 1.097437 3.437627 2.177905 3.917901 3.442066 7.569137 2.372190 3.323765 5.305018 5.084043 4.085728 6.695689 6.506027 0.000000 2.649456 6.990876 2.742852 2.168275 3.931150 4.440250 3.428771 1.095306 3.919835 2.186709 3.449574 5.837805 3.799227 3.015035 4.139271 4.812564 2.876820 3.983465 4.616885 4.334366 0.000000 5.820121 10.671364 4.731029 3.449992 7.123890 8.268345 2.178215 3.920527 1.095920 3.439496 2.179798 9.581855 4.718935 5.249941 7.394342 7.321009 5.710816 8.339178 8.237560 2.504085 5.015707 0.000000 4.976245 9.459470 4.732209 3.448354 6.370783 6.857195 3.916597 2.176187 3.438412 1.096119 2.179721 8.290282 5.585023 5.069283 6.617458 7.145471 4.924593 6.374339 6.849724 5.014013 2.519407 4.346661 0.000000 6.185358 11.049951 5.465936 3.941379 7.636377 8.452337 3.443889 3.445374 2.181204 2.183020 1.095814 9.884455 5.929249 5.915102 7.914674 8.145660 6.040508 8.220033 8.383628 4.347820 4.357529 2.513813 2.513589 0.000000 C10H12N2 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 0 148.12040000000002 AuxInfo=1/0/N:11,9,10,6,7,8,12,5,3,4,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.2,10.3,11.1/rA:24NN1CC3CCC3C3C3C3C3C2HHHHHHHHHHHH/rB:;s1;s3;s1;s5;s4;s4;s7;s8;s9s10;s2s6;s3;s3;s5;s5;s1;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 3.7075418 0.2954613 0.2785306 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= 4656 NPrTT= 23724 LenC2= 4226 LenP2D= 14537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.06D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -496.879624682283 -496.908240545113 -0.028615862830 -496.975145258553 -0.066904713439 -496.756328136403 0.218817122150 -497.040299580273 -0.283971443871 -497.054703852743 -0.014404272469 -497.054935385739 -0.000231532996 -497.054971121740 -0.000035736001 -497.054975584805 -0.000004463065 -497.054976504704 -0.000000919899 -497.054976409873 0.000000094831 -497.054976566954 -0.000000157082 -497.054976598266 -0.000000031311 -497.054976607525 -0.000000009260 -497.054976607747 -0.000000000221 -497.054976607750 -0.000000000004 -497.054976607749 0.000000000001 -497.054976608 17 4.943813341003e+02 -2.344015761623e+03 7.577563820998e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109322. IVT= 83062 IEndB= 83062 NGot= 4160749568 MDV= 4106164487 LenX= 4106164487 LenY= 4106143310 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749180 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033422. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.79D-15 1.33D-09 XBig12= 2.51D+02 6.23D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.79D-15 1.33D-09 XBig12= 1.51D+02 4.66D+00. 72 vectors produced by pass 2 Test12= 5.79D-15 1.33D-09 XBig12= 7.57D-01 9.58D-02. 72 vectors produced by pass 3 Test12= 5.79D-15 1.33D-09 XBig12= 4.10D-04 1.90D-03. 38 vectors produced by pass 4 Test12= 5.79D-15 1.33D-09 XBig12= 5.12D-08 4.14D-05. 4 vectors produced by pass 5 Test12= 5.79D-15 1.33D-09 XBig12= 4.52D-12 1.63D-07. 1 vectors produced by pass 6 Test12= 5.79D-15 1.33D-09 XBig12= 8.21D-16 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 331 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.163 5.755 108.607 -10.174 2.186 66.516 277.149 16.353 211.709 -28.872 7.609 107.904 (Enter /mnt/data/applications/G09/g09/l716.exe) PT552.500S 2017-06-10T17:47:36.000+02:00 -14.01587 -13.99988 -9.95186 -9.95043 -9.94799 -9.93711 -9.91928 -9.91051 -9.90961 -9.90949 -9.90920 -9.90501 -0.84586 -0.83687 -0.77892 -0.72997 -0.69024 -0.67647 -0.62070 -0.58240 -0.54816 -0.53120 -0.47586 -0.47017 -0.45277 -0.42788 -0.41971 -0.40354 -0.39518 -0.37922 -0.37335 -0.36231 -0.35621 -0.34273 -0.32039 -0.30604 -0.30208 -0.30109 -0.29012 -0.28998 -0.22940 -0.22525 -0.18841 -0.04287 -0.04141 -0.01614 -0.01064 0.05422 0.06692 0.08406 0.09449 0.10267 0.10641 0.12830 0.12919 0.13249 0.13908 0.15334 0.15685 0.16196 0.16557 0.17395 0.17907 0.19845 0.21250 0.21851 0.22654 0.23213 0.25722 0.26353 0.27223 0.27526 0.28755 0.29943 0.30801 0.32009 0.33412 0.33905 0.34131 0.35148 0.35474 0.36515 0.37120 0.37845 0.39630 0.40387 0.40633 0.41572 0.41890 0.42804 0.43525 0.46240 0.47938 0.48641 0.49332 0.50732 0.56545 0.59930 0.61168 0.61477 0.62410 0.62575 0.65630 0.70776 0.72877 0.75551 0.76033 0.79326 0.83614 0.86179 0.89261 0.90543 0.91584 0.93629 0.95869 0.97566 1.00157 1.01723 1.02020 1.04265 1.09577 1.10224 1.13100 1.13692 1.17489 1.21934 1.25375 1.29686 1.31500 1.32826 1.47207 1.54000 22.31024 22.44800 22.52636 22.54898 22.55584 22.60865 22.62401 22.65448 22.67592 22.77248 31.47361 31.49765 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 N N C C C C C C C C C C H H H H H H H H H H H H -0.303832 -0.018279 -0.486293 0.424160 -0.345169 -0.432617 -0.439888 -0.376215 -0.219680 -0.222034 -0.241473 -0.148633 0.200655 0.229382 0.229626 0.207114 0.256037 0.267901 0.239776 0.232569 0.265597 0.226412 0.225908 0.228977 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.047794 -0.018279 -0.056256 0.424160 0.091571 0.075060 -0.207319 -0.110618 0.006733 0.003873 -0.012497 -0.148633 0.00000 1.54074317e+00 -4.69224438e-02 -4.05266841e-01 1.69163040e+02 5.75465364e+00 1.08606907e+02 -1.01741544e+01 2.18602001e+00 6.65162245e+01 -14.0853 -9.9680 -4.3661 -0.0010 -0.0010 -0.0009 23.3265 41.2914 54.6938 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.9729 41.2139 54.6698 94.1270 130.5848 136.4789 223.9276 279.7212 287.8386 374.8139 404.5325 420.0609 488.0792 513.0907 602.1569 616.0874 688.9945 707.8463 749.1948 784.0317 810.7868 857.9758 915.1712 930.4429 969.7933 980.8824 990.0643 996.9784 1008.9228 1025.4492 1043.6822 1081.0325 1095.1833 1142.1556 1169.9244 1171.0787 1182.8900 1213.0470 1232.7802 1272.8150 1281.9673 1310.6370 1338.3567 1376.1869 1391.7725 1440.3194 1447.0462 1456.4484 1476.1528 1484.8736 1496.3944 1594.2533 1614.9635 2199.8753 2876.7120 2892.7239 2976.6158 2995.0272 3028.9818 3062.7592 3115.4213 3125.3705 3138.6782 3151.2947 3164.0272 3433.6311 4.4875 3.2770 4.7115 2.5563 3.2894 3.9420 4.0645 3.3499 5.2249 3.5410 2.8408 3.4100 3.2691 6.9894 4.6888 6.2832 1.4252 1.7690 1.5664 1.2072 3.6437 1.2467 1.3478 4.7487 1.8332 1.3948 6.1648 1.3938 2.0619 2.1716 3.3538 1.5738 1.9147 4.4041 1.1047 1.0587 1.1081 2.4640 1.3026 1.2895 1.1322 1.3779 1.3267 2.2492 2.4498 2.1158 1.0871 1.2096 1.3525 1.6299 1.0898 6.1376 6.1169 12.4338 1.0701 1.0710 1.0879 1.0614 1.0880 1.1000 1.0868 1.0866 1.0920 1.0953 1.1013 1.0745 0.0014 0.0033 0.0083 0.0133 0.0330 0.0433 0.1201 0.1544 0.2550 0.2931 0.2739 0.3545 0.4588 1.0841 1.0017 1.4051 0.3986 0.5222 0.5180 0.4372 1.4113 0.5407 0.6651 2.4222 1.0158 0.7907 3.5604 0.8163 1.2366 1.3454 2.1524 1.0836 1.3531 3.3850 0.8909 0.8555 0.9135 2.1362 1.1664 1.2308 1.0963 1.3946 1.4001 2.5097 2.7959 2.5861 1.3411 1.5117 1.7364 2.1173 1.4378 9.1910 9.3996 35.4529 5.2177 5.2803 5.6791 5.6096 5.8811 6.0794 6.2150 6.2533 6.3384 6.4086 6.4956 7.4639 0.9284 3.4050 3.2798 2.1500 7.8753 5.4664 2.3768 0.4621 2.1998 0.7499 0.3080 4.4554 10.6052 4.2807 5.9810 0.7764 76.7074 58.3454 66.2208 1.9301 4.6869 0.0932 4.5053 1.7356 8.7119 0.2467 0.1132 2.6323 13.3415 8.6795 4.6722 10.5120 1.2774 69.7046 5.3986 0.5049 0.5315 3.2173 8.2764 2.6968 3.1103 13.7947 17.1289 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