Gaussian 09 GINC-KIMIK2070 CBGUSER 000202149 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:14,12,11,10,9,7,8,6,5,13,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:24OO1NN2C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s7;s5;s8;s9s10;s6;s1s2s6;s8;s7;s9;s10;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6915.inp" -scrdir="/scratch/" chk=000202149.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 000202149 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 14 14 14 4 13 13 4 5 6 7 9 12 13 8 15 10 14 11 16 11 17 18 19 20 21 22 23 24 1.3448 1.5103 1.1933 1.3236 1.4568 1.3872 1.401 1.4013 1.4728 1.4313 1.4033 1.0908 1.4064 1.4915 1.3984 1.0915 1.396 1.0902 1.0916 1.0998 1.1012 1.1042 1.0994 1.099 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 4 4 4 5 1 3 3 7 3 3 12 5 5 8 7 7 10 5 5 11 8 8 11 9 9 10 6 6 6 19 19 20 1 1 2 8 8 8 22 22 23 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 5 6 6 3 7 9 9 12 13 13 8 15 15 10 14 14 11 16 16 11 17 17 10 18 18 19 20 21 20 21 21 2 6 6 22 23 24 23 24 24 109.2508 120.8039 112.9824 126.2133 108.4236 118.8911 119.0542 122.0537 127.0549 107.1171 125.8137 118.9266 120.6046 120.4663 119.5315 119.8843 120.5786 118.2878 120.9771 120.7334 120.5572 119.7656 119.6766 120.641 119.4308 119.9281 112.4108 111.6221 110.5038 108.1695 107.0098 106.8579 115.1213 102.2257 142.653 112.4264 112.7315 110.7664 106.7717 106.9042 106.8847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 13 4 4 5 6 4 4 6 6 4 4 5 5 3 3 9 9 3 3 7 7 3 3 3 13 13 13 3 3 12 12 5 5 15 15 7 7 14 14 7 7 7 10 10 10 5 5 16 16 8 8 17 17 1 1 1 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 4 13 13 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 12 12 13 13 13 13 8 8 8 8 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 3 2 6 1 1 7 9 7 9 12 13 12 13 8 15 8 15 11 16 11 16 19 20 21 19 20 21 1 2 1 2 10 14 10 14 11 17 11 17 22 23 24 22 23 24 10 18 10 18 9 18 9 18 -0.1282 -179.9487 0.0278 179.9756 0.1878 129.0998 -50.5325 -51.1422 129.2254 178.5106 -0.1682 -1.2635 -179.9423 179.8391 -0.7339 -0.5401 178.8869 -179.9028 0.5709 0.477 -179.0493 -30.6289 91.1266 -150.1046 147.8139 -90.4306 28.3383 0.0779 -179.9572 -178.6219 1.343 0.2112 179.3601 -179.2167 -0.0677 0.1635 179.8706 -178.9795 0.7276 37.2754 158.0302 -82.257 -143.5846 -22.8299 96.8829 -0.0877 -179.9774 179.4398 -0.4499 -0.227 179.6622 -179.9343 -0.0452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 144 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= 5460 NPrTT= 28290 LenC2= 5065 LenP2D= 17534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 7.95D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00591 0.00831 0.00890 0.01225 0.01501 0.01560 0.01635 0.01750 0.02034 0.02062 0.02074 0.02078 0.02092 0.02112 0.02127 0.03585 0.04216 0.07166 0.07178 0.07297 0.07688 0.10615 0.15814 0.15963 0.15999 0.16000 0.16001 0.16008 0.16010 0.16096 0.16133 0.16248 0.21652 0.22062 0.23412 0.23619 0.24167 0.24995 0.25116 0.25434 0.25803 0.32860 0.33225 0.33472 0.33584 0.33709 0.33776 0.33863 0.33966 0.34638 0.34644 0.34742 0.34783 0.35566 0.37460 0.38444 0.41513 0.41670 0.44959 0.45328 0.45630 0.46594 0.48558 0.52066 0.58357 0.95751 RFO step: Lambda=-1.19277270D-06. 1 2 3 0.00224038 0.00000312 0.00000000 0.00000509 0.00000448 0.00000448 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 D52 D53 2.69120 2.86545 2.35140 2.61693 2.73470 2.59844 2.66794 2.67004 2.82923 2.71674 2.67720 2.06906 2.68129 2.86883 2.66411 2.06579 2.67091 2.07131 2.06891 2.08606 2.09214 2.08494 2.08669 2.08512 2.09194 1.92676 2.02371 2.01782 2.24153 1.80285 2.09443 2.06700 2.12151 2.22368 1.88066 2.17632 2.09569 2.09640 2.09082 2.06691 2.10275 2.11317 2.06591 2.09349 2.12379 2.11217 2.08186 2.08915 2.10408 2.08592 2.09315 1.96027 1.96591 1.88633 1.88423 1.89753 1.86633 2.12194 1.79666 2.36444 1.95021 1.94475 1.93534 1.88517 1.87139 1.87348 0.00743 -3.13219 -0.00636 3.11978 -0.00606 2.39433 -0.72415 -0.76541 2.39931 3.06955 0.00214 -0.05395 -3.12136 -3.13055 -0.01375 -0.01281 3.10398 3.12677 -0.01632 0.00867 -3.13442 -0.58022 1.55188 -2.67338 2.47542 -1.67567 0.38226 0.00258 3.12501 -3.06735 0.05508 0.00429 3.11740 -3.11259 0.00052 0.00804 -3.13717 -3.10490 0.03308 0.64946 2.76019 -1.43726 -2.52138 -0.41065 1.67508 0.00378 3.13580 -3.13628 -0.00426 -0.01222 3.13899 3.13300 0.00102 0.00019 0.00026 0.00074 -0.00012 -0.00001 0.00002 -0.00004 -0.00001 0.00000 -0.00021 -0.00005 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00005 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00007 -0.00002 0.00009 -0.00007 -0.00006 -0.00003 0.00001 0.00002 -0.00015 0.00006 0.00009 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00004 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00013 -0.00003 -0.00010 -0.00002 -0.00003 -0.00003 0.00003 0.00003 0.00003 -0.00005 0.00001 0.00005 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00003 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00005 -0.00004 -0.00001 -0.00003 -0.00002 -0.00004 0.00003 -0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00103 0.00087 -0.00013 -0.00002 0.00020 0.00007 0.00003 0.00002 -0.00018 0.00015 0.00006 0.00013 0.00030 0.00019 0.00003 0.00014 0.00009 0.00002 0.00005 0.00003 0.00002 0.00004 0.00005 0.00004 -0.00018 -0.00012 0.00023 -0.00013 0.00002 0.00011 -0.00013 0.00001 -0.00027 -0.00001 0.00030 0.00012 -0.00014 0.00001 -0.00020 0.00014 0.00005 -0.00001 -0.00009 0.00011 0.00015 -0.00014 -0.00002 -0.00008 0.00006 0.00001 -0.00004 0.00015 -0.00023 -0.00012 0.00019 0.00006 0.00076 -0.00007 -0.00074 -0.00016 -0.00019 0.00000 0.00024 0.00005 0.00008 -0.00077 -0.00017 0.00076 -0.00046 0.00052 -0.00176 -0.00128 -0.00288 -0.00241 0.00033 -0.00005 0.00145 0.00107 0.00026 0.00014 -0.00023 -0.00035 -0.00024 -0.00018 0.00024 0.00030 -0.00103 -0.00111 -0.00109 -0.00061 -0.00068 -0.00066 -0.00043 0.00070 -0.00077 0.00036 0.00002 -0.00016 0.00014 -0.00004 0.00018 0.00004 0.00035 0.00022 -0.00014 -0.00007 -0.00010 -0.00032 -0.00026 -0.00029 -0.00004 -0.00009 -0.00010 -0.00015 -0.00016 -0.00012 -0.00003 0.00002 0.00030 -0.00011 0.00022 -0.00029 0.00009 -0.00002 -0.00014 -0.00002 -0.00005 -0.00016 -0.00018 0.00003 -0.00005 -0.00013 -0.00012 -0.00002 -0.00017 -0.00004 -0.00003 0.00000 -0.00006 -0.00006 -0.00008 -0.00008 -0.00007 -0.00011 0.00038 0.00000 -0.00037 0.00002 -0.00032 0.00022 0.00012 -0.00039 0.00007 0.00038 -0.00013 -0.00005 0.00019 0.00007 0.00000 -0.00007 -0.00005 0.00004 0.00000 0.00003 0.00003 -0.00006 -0.00004 0.00005 -0.00002 -0.00008 -0.00003 0.00006 -0.00004 0.00006 0.00004 0.00000 0.00003 -0.00004 0.00003 -0.00002 -0.00018 0.00002 0.00010 0.00006 -0.00073 0.00113 0.00082 0.00055 0.00037 -0.00033 -0.00167 -0.00012 -0.00147 0.00109 0.00015 0.00088 -0.00006 -0.00088 -0.00028 0.00051 0.00111 0.00088 0.00076 -0.00048 -0.00060 -0.00371 -0.00385 -0.00378 -0.00264 -0.00278 -0.00271 -0.00056 -0.00095 -0.00143 -0.00182 -0.00006 0.00013 -0.00065 -0.00046 -0.00041 0.00009 -0.00060 -0.00010 -0.00084 -0.00080 -0.00086 -0.00064 -0.00060 -0.00066 0.00001 0.00009 0.00013 0.00021 0.00044 0.00036 -0.00007 -0.00015 0.00037 0.00092 0.00109 -0.00041 0.00007 0.00019 -0.00007 0.00001 -0.00003 -0.00035 -0.00003 0.00010 0.00008 0.00017 0.00007 0.00002 -0.00003 0.00005 -0.00002 0.00004 -0.00003 -0.00004 -0.00005 -0.00003 -0.00004 -0.00029 0.00026 0.00023 -0.00050 0.00004 -0.00021 0.00009 0.00013 -0.00065 0.00005 0.00069 -0.00001 -0.00019 0.00021 -0.00012 0.00014 -0.00001 -0.00006 -0.00005 0.00011 0.00018 -0.00010 -0.00008 -0.00011 0.00012 -0.00001 -0.00012 0.00012 -0.00017 -0.00016 0.00025 0.00011 0.00079 -0.00002 -0.00076 -0.00013 -0.00021 -0.00018 0.00026 0.00015 0.00014 -0.00150 0.00098 0.00157 0.00009 0.00089 -0.00209 -0.00296 -0.00300 -0.00387 0.00143 0.00010 0.00234 0.00101 -0.00061 -0.00014 0.00029 0.00076 0.00064 0.00058 -0.00025 -0.00030 -0.00475 -0.00496 -0.00487 -0.00325 -0.00346 -0.00337 -0.00098 -0.00024 -0.00220 -0.00145 -0.00004 -0.00003 -0.00051 -0.00050 -0.00023 0.00013 -0.00025 0.00012 -0.00097 -0.00087 -0.00096 -0.00096 -0.00086 -0.00095 -0.00003 0.00000 0.00002 0.00006 0.00028 0.00024 -0.00009 -0.00013 2.69157 2.86637 2.35249 2.61652 2.73477 2.59863 2.66787 2.67005 2.82920 2.71639 2.67718 2.06916 2.68137 2.86900 2.66417 2.06581 2.67088 2.07135 2.06889 2.08610 2.09211 2.08490 2.08665 2.08509 2.09190 1.92647 2.02396 2.01805 2.24103 1.80289 2.09422 2.06710 2.12164 2.22303 1.88071 2.17700 2.09568 2.09622 2.09103 2.06679 2.10288 2.11316 2.06585 2.09344 2.12390 2.11235 2.08176 2.08907 2.10396 2.08604 2.09314 1.96015 1.96603 1.88616 1.88407 1.89777 1.86644 2.12273 1.79664 2.36368 1.95008 1.94454 1.93516 1.88543 1.87155 1.87361 0.00593 -3.13121 -0.00479 3.11987 -0.00517 2.39224 -0.72711 -0.76841 2.39543 3.07098 0.00224 -0.05161 -3.12035 -3.13116 -0.01389 -0.01253 3.10474 3.12741 -0.01574 0.00843 -3.13472 -0.58496 1.54692 -2.67825 2.47217 -1.67913 0.37889 0.00159 3.12477 -3.06955 0.05362 0.00425 3.11737 -3.11310 0.00002 0.00780 -3.13704 -3.10515 0.03320 0.64848 2.75932 -1.43822 -2.52234 -0.41151 1.67414 0.00375 3.13580 -3.13626 -0.00420 -0.01195 3.13923 3.13291 0.00090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000737 0.000084 0.009567 0.002240 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.304012e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 14 14 14 4 13 13 4 5 6 7 9 12 13 8 15 10 14 11 16 11 17 18 19 20 21 22 23 24 1.4241 1.5163 1.2443 1.3848 1.4471 1.375 1.4118 1.4129 1.4972 1.4376 1.4167 1.0949 1.4189 1.5181 1.4098 1.0932 1.4134 1.0961 1.0948 1.1039 1.1071 1.1033 1.1042 1.1034 1.107 -DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0007|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 1 3 3 7 3 3 12 5 5 8 7 7 10 5 5 11 8 8 11 9 9 10 6 6 6 19 19 20 1 1 2 8 8 8 22 22 23 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 5 6 6 3 7 9 9 12 13 13 8 15 15 10 14 14 11 16 16 11 17 17 10 18 18 19 20 21 20 21 21 2 6 6 22 23 24 23 24 24 110.3954 115.9498 115.6127 128.4302 103.2955 120.002 118.4307 121.5536 127.4074 107.7538 124.6937 120.0745 120.1151 119.7952 118.4253 120.4785 121.0756 118.3677 119.948 121.6842 121.0183 119.2819 119.6995 120.5546 119.5144 119.9287 112.3154 112.6383 108.0786 107.9585 108.7204 106.9331 121.5783 102.9409 135.4724 111.7388 111.4261 110.8869 108.0123 107.2229 107.3423 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 4 4 5 6 4 4 6 6 4 4 5 5 3 3 9 9 3 3 7 7 3 3 3 13 13 13 3 3 12 12 5 5 15 15 7 7 14 14 7 7 7 10 10 10 5 5 16 16 8 8 17 1 1 1 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 4 13 13 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 12 12 13 13 13 13 8 8 8 8 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 3 2 6 1 1 7 9 7 9 12 13 12 13 8 15 8 15 11 16 11 16 19 20 21 19 20 21 1 2 1 2 10 14 10 14 11 17 11 17 22 23 24 22 23 24 10 18 10 18 9 18 9 0.4257 -179.461 -0.3647 178.75 -0.3471 137.1847 -41.4905 -43.8546 137.4701 175.8724 0.1227 -3.0912 -178.8409 -179.3672 -0.7878 -0.7342 177.8451 179.1507 -0.9353 0.497 -179.589 -33.2439 88.916 -153.1733 141.8313 -96.0089 21.9018 0.1475 179.0498 -175.7464 3.1558 0.2457 178.6138 -178.3382 0.0298 0.4604 -179.7469 -177.8975 1.8952 37.2111 158.1473 -82.349 -144.4646 -23.5284 95.9753 0.2167 179.6682 -179.6957 -0.2442 -0.7002 179.8506 179.5079 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:14,12,11,10,9,7,8,6,5,13,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:24OO1NN2C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s7;s5;s8;s9s10;s6;s1s2s6;s8;s7;s9;s10;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.288052 0.000000 2.164587 3.460466 0.000000 1.344828 3.402317 1.323555 0.000000 3.551001 4.871060 1.456787 2.418435 0.000000 2.290202 2.487541 1.387178 2.260486 2.536585 0.000000 4.533645 5.528318 2.461096 3.529874 1.400954 3.123442 0.000000 5.840215 6.913180 3.743896 4.725401 2.415325 4.473089 1.403311 0.000000 4.235999 5.810027 2.463415 2.991186 1.401251 3.637269 2.451500 2.823698 0.000000 6.280475 7.604958 4.230938 5.039659 2.774152 5.172035 2.427505 1.406386 2.427798 0.000000 5.605601 7.131594 3.735702 4.331339 2.403425 4.835145 2.807845 2.433685 1.398448 1.395951 0.000000 3.735939 3.275732 2.560401 3.677216 3.135433 1.472814 3.233854 4.417224 4.264421 5.270950 5.206898 0.000000 1.510310 1.193283 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-76.3106 -82.2871 0.0942 3.9325 5.0447 -11.8475 8.9120 2.9355 0.0942 3.9325 5.0447 -150.8822 19.4348 12.2108 -9.9801 15.9569 16.9750 9.5482 2.4441 14.7001 -5.9725 -3395.7648 -757.2183 -254.7500 73.3596 44.9045 -23.6477 23.4382 36.5700 -0.4390 -635.2487 -556.9732 -171.9124 28.3280 11.9258 -7.7751 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:14,12,11,10,9,7,8,6,5,13,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:24OO1NN2C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s7;s5;s8;s9s10;s6;s1s2s6;s8;s7;s9;s10;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.413221 0.000000 2.202936 3.505842 0.000000 1.424121 3.582393 1.384819 0.000000 3.566767 4.903451 1.447140 2.401207 0.000000 2.311369 2.483083 1.375038 2.335541 2.541376 0.000000 4.615162 5.566976 2.476012 3.590452 1.411811 3.130875 0.000000 5.920358 6.969705 3.773929 4.764511 2.450496 4.511450 1.416716 0.000000 4.190732 5.861003 2.457136 2.864695 1.412926 3.677544 2.465217 2.861269 0.000000 6.305769 7.665040 4.246787 5.000405 2.799741 5.221856 2.435983 1.418879 2.451743 0.000000 5.579238 7.193477 3.741365 4.224647 2.424189 4.890668 2.821819 2.465303 1.409785 1.413387 0.000000 3.773754 3.197552 2.575542 3.774758 3.185120 1.497166 3.244123 4.479498 4.389581 5.387347 5.354302 0.000000 1.516330 1.244308 2.272243 2.415055 3.690966 1.437636 4.450556 5.844737 4.639230 6.474820 5.974742 2.599717 0.000000 7.135686 7.925884 5.023698 6.079816 3.844082 5.538483 2.548246 1.518122 4.379049 2.557656 3.859452 5.222195 6.894604 0.000000 4.649464 5.210026 2.702217 3.887645 2.177886 2.930210 1.094901 2.178862 3.452349 3.432135 3.916341 2.798573 4.224535 2.754178 0.000000 3.877340 5.743335 2.667610 2.622921 2.175667 3.883123 3.449622 3.954276 1.093171 3.451739 2.191219 4.808175 4.562288 5.471995 4.345509 0.000000 7.390388 8.752749 5.342844 6.066696 3.895805 6.299590 3.429590 2.176227 3.440586 1.096089 2.175817 6.378414 7.567846 2.760385 4.339529 4.355356 0.000000 6.268819 8.009905 4.623266 4.910387 3.418947 5.807170 3.916618 3.453501 2.169531 2.177235 1.094818 6.326211 6.797899 4.733443 5.011135 2.523416 2.502677 0.000000 4.409053 4.139192 2.818080 4.131672 2.971655 2.171445 2.939728 3.953812 4.005590 4.760178 4.786649 1.103894 3.437474 4.716277 2.739496 4.516478 5.686154 5.722768 0.000000 4.358178 3.696029 3.131264 4.332188 3.582821 2.177892 3.241228 4.422952 4.922305 5.550279 5.756974 1.107113 3.195390 4.882150 2.461819 5.490870 6.490608 6.799272 1.788272 0.000000 4.087664 2.869613 3.390053 4.407158 4.176728 2.117542 4.339029 5.547721 5.285341 6.410519 6.303841 1.103305 2.694582 6.254741 3.884231 5.565077 7.390227 7.223064 1.793782 1.776093 0.000000 7.185963 7.633801 5.106422 6.297636 4.127740 5.343488 2.747302 2.183067 4.905698 3.410339 4.603371 4.760973 6.715271 1.104230 2.577350 5.976967 3.717205 5.543802 4.277734 4.280935 5.718802 0.000000 8.048450 8.874997 5.891398 6.934315 4.611652 6.445529 3.441237 2.178534 4.897473 2.698964 4.100648 6.071001 7.831083 1.103398 3.782810 5.974865 2.471063 4.793928 5.428529 5.800854 7.066397 1.786148 0.000000 7.375974 8.261486 5.399483 6.319214 4.299762 5.970616 3.024617 2.174508 4.868580 3.131322 4.379773 5.795024 7.232992 1.107006 3.090118 5.938559 3.275037 5.227339 5.459754 5.335958 6.852297 1.780073 1.780769 0.000000 1.5300876 0.4018382 0.3384659 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= 158 158 158 158 158 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 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= 5460 NPrTT= 28290 LenC2= 5058 LenP2D= 17460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 8.15D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -645.767323024291 -645.261281190876 0.506041833415 -645.863412257739 -0.602131066863 -646.085894768209 -0.222482510470 -646.081565020592 0.004329747617 -646.105951890141 -0.024386869549 -646.109487110431 -0.003535220290 -646.109712851606 -0.000225741175 -646.109756410414 -0.000043558808 -646.109761844205 -0.000005433791 -646.109804257143 -0.000042412938 -646.109804221299 0.000000035844 -646.109804317316 -0.000000096017 -646.109804366149 -0.000000048833 -646.109804426010 -0.000000059860 -646.109804429696 -0.000000003686 -646.109804429923 -0.000000000227 -646.109804429929 -0.000000000006 -646.109804429943 -0.000000000015 -646.109804430 19 6.438822731206e+02 -3.196468202446e+03 1.061477908089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.21007283e+00 -7.42951934e-01 6.91145251e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.014986910 0.000988402 -0.001345787 0.074593876 -0.042146869 0.013241804 -0.001722789 -0.034001054 0.018510864 -0.039061257 0.062597305 -0.028127085 0.016056462 0.003809384 -0.003937144 0.007163291 0.001311517 -0.001045133 0.003841571 -0.000232992 0.000131975 -0.002881207 -0.003471499 0.001253033 0.006832102 0.007063238 0.001241409 -0.005701543 -0.000925601 0.000153306 -0.003087521 0.011245914 0.003904523 -0.002030811 -0.009580930 0.008294953 -0.055355541 0.020787651 -0.004773456 -0.008315750 -0.011306337 -0.004617584 0.001080286 -0.001836266 -0.001185297 0.002425837 -0.000157286 -0.000000611 -0.003658774 -0.000819368 0.000403482 -0.000786991 0.001893619 0.001050228 -0.003027790 -0.000057347 0.000953666 -0.001771529 -0.004938516 -0.000646123 0.001335552 0.001105275 -0.001688313 0.002601100 -0.002564429 0.000095488 -0.002600423 0.001800413 0.001635044 -0.000915059 -0.000564223 -0.003503241 0.074593876 0.016732669 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -646.125889074354 -646.125917493940 -0.000028419586 -646.125868561858 0.000048932082 -646.125920421638 -0.000051859780 -646.125924002616 -0.000003580977 -646.125924084323 -0.000000081707 -646.125924109718 -0.000000025395 -646.125924110863 -0.000000001145 -646.125924111087 -0.000000000224 -646.125924111111 -0.000000000025 -646.125924111 10 6.431354597582e+02 -3.177012749237e+03 1.052277887262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.838821 -18.750895 -14.131749 -14.094175 -10.016478 -9.987101 -9.971457 -9.949817 -9.941437 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0.728503 0.741337 0.789677 0.820166 0.825023 0.842672 0.873407 0.877306 0.884749 0.909136 0.918860 0.941559 0.966784 0.999702 1.029205 1.034131 1.055382 1.064444 1.082491 1.097127 1.111296 1.130518 1.206330 1.222666 1.264286 1.269702 1.307055 1.397184 1.450910 1.665440 1.700324 22.260097 22.341936 22.512660 22.527814 22.564768 22.600774 22.615185 22.628464 22.661637 22.752038 31.360035 31.441177 41.471500 41.546640 29.115582 29.117442 22.043524 22.048974 15.955952 15.955751 15.955835 15.956364 15.953503 15.954401 15.955677 15.955033 15.956335 15.955913 2.195224 2.593262 2.499765 1.573542 1.901469 1.739825 1.650807 1.639914 1.489193 1.736973 1.654064 1.745321 1.700189 1.399032 1.294857 1.333477 1.331237 1.427461 1.439677 0.960721 1.269657 1.144815 1.551154 1.785550 1.612089 1.358306 1.633545 1.958008 1.463104 1.518050 2.130035 1.957914 1.269864 1.248595 2.451801 2.028949 2.082587 1.427512 1.763935 2.195456 3.065515 1.957643 1.412617 1.821018 1.156681 1.978918 1.689907 1.371690 1.696470 1.247129 1.441228 1.346589 1.318168 1.417249 1.250909 1.389322 1.755941 1.057042 1.298087 1.256843 1.438478 1.293903 1.386435 1.517526 1.654665 1.440129 1.722859 1.268234 1.554144 1.874991 1.634671 1.897530 1.824910 1.701976 2.096782 1.668724 1.625221 1.785968 1.723847 2.264145 2.001038 2.013074 1.914402 2.327195 1.797216 1.776189 1.920194 2.055854 2.033144 2.215738 2.189654 2.887513 2.386743 1.950163 3.359497 2.333873 2.270491 2.048883 2.115999 2.628172 2.394341 2.393660 2.383193 2.661837 2.527333 2.562102 2.849830 3.039197 2.657934 2.711931 2.901130 2.952191 2.913178 2.853690 2.827997 2.932399 2.843222 2.581683 2.662220 2.739081 3.034122 2.763028 2.625189 2.841639 2.576547 2.974576 3.256445 2.713238 3.861251 3.182260 5.076568 5.316176 57.409716 57.413176 57.410865 57.408205 57.401253 57.397801 57.381683 57.387166 57.396929 57.383361 80.081910 80.063320 105.845287 105.843028 6.431354597583D+02 PT1254.100S Wed Nov 8 02:19:21 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N C C C C C C C C C C H H H H H H H H H H -0.170899 -0.176963 -0.235298 0.001229 0.487053 0.145481 -0.497633 0.490671 -0.403736 -0.421369 -0.183291 -0.734548 0.028260 -0.818506 0.265042 0.275710 0.247466 0.241351 0.246357 0.236524 0.266443 0.231502 0.232046 0.247106 0.00000 -9.98710 -9.97146 -9.94982 -9.94144 -9.93872 -9.93731 -9.93446 -9.92446 -9.91653 -1.06514 -0.95668 -0.92182 -0.81334 -0.76820 -0.73656 -0.72020 -0.67170 -0.65135 -0.63196 -0.58599 -0.55827 -0.54213 -0.50056 -0.47137 -0.46253 -0.43641 -0.41927 -0.41080 -0.39965 -0.39670 -0.38728 -0.38664 -0.37097 -0.36602 -0.35945 -0.34669 -0.33797 -0.33588 -0.32980 -0.31511 -0.30171 -0.25738 -0.24844 -0.22861 -0.19235 -0.10791 -0.06885 -0.05954 0.01025 0.02509 0.05727 0.06143 0.07130 0.07979 0.08915 0.10582 0.11215 0.11751 0.12589 0.12819 0.13947 0.14011 0.15051 0.16158 0.17082 0.17928 0.19653 0.20519 0.21240 0.21825 0.22540 0.23295 0.24458 0.25815 0.27287 0.27702 0.28434 0.30278 0.31251 0.31514 0.32723 0.33765 0.34318 0.34790 0.35540 0.36029 0.36630 0.37971 0.38624 0.39414 0.40301 0.41128 0.42760 0.43620 0.46087 0.47054 0.48081 0.49574 0.50622 0.52502 0.54615 0.55343 0.57970 0.60103 0.60881 0.62957 0.64093 0.65551 0.68559 0.71404 0.72850 0.74134 0.78968 0.82017 0.82502 0.84267 0.87341 0.87731 0.88475 0.90914 0.91886 0.94156 0.96678 0.99970 1.02920 1.03413 1.05538 1.06444 1.08249 1.09713 1.11130 1.13052 1.20633 1.22267 1.26429 1.26970 1.30706 1.39718 1.45091 1.66544 1.70032 22.26010 22.34194 22.51266 22.52781 22.56477 22.60077 22.61518 22.62846 22.66164 22.75204 31.36004 31.44118 41.47150 41.54664 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83882 -18.75090 -14.13175 -14.09417 -10.01648 -9.98710 -9.97146 -9.94982 -9.94144 -9.93872 -9.93731 -9.93446 -9.92446 -9.91653 -1.06514 -0.95668 -0.92182 -0.81334 -0.76820 -0.73656 -0.72020 -0.67170 -0.65135 -0.63196 -0.58599 -0.55827 -0.54213 -0.50056 -0.47137 -0.46253 -0.43641 -0.41927 -0.41080 -0.39965 -0.39670 -0.38728 -0.38664 -0.37097 -0.36602 -0.35945 -0.34669 -0.33797 -0.33588 -0.32980 -0.31511 -0.30171 -0.25738 -0.24844 -0.22861 -0.19235 -0.10791 -0.06885 -0.05954 0.01025 0.02509 0.05727 0.06143 0.07130 0.07979 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13274 0.85882 0.98634 0.92068 0.98216 1.11652 1.21124 0.23598 0.31290 0.43894 1.13254 0.85914 0.97953 0.84814 1.08128 1.18389 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0.51345 0.23146 0.50930 0.21227 0.51486 0.24316 0.51425 0.24652 0.50656 0.24577 0.50672 0.25561 0.50352 0.22345 0.50902 0.26154 0.50963 0.26039 0.50581 0.24804 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 O O N N C C C C C C C C C C H H H H H H H H H H -0.196325 -0.220610 -0.240661 0.003216 0.459923 0.188499 -0.478545 0.465317 -0.384543 -0.406045 -0.193297 -0.729019 0.056738 -0.803334 0.255093 0.278431 0.241982 0.239235 0.247675 0.237674 0.273022 0.229440 0.229980 0.246154 0.00000 -3.24706548e+00 -8.31718200e-01 5.83352489e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.2532 -2.1140 1.4827 8.6477 -97.9623 -76.1597 -82.6809 -0.3051 3.2121 4.4284 -12.3613 9.4413 2.9201 -0.3051 3.2121 4.4284 -156.3923 14.0867 6.7477 -12.1408 14.7808 11.0824 11.1614 1.6029 12.3371 -5.8661 -3463.7677 -812.4068 -217.6692 71.7652 15.4144 -31.1161 23.2509 16.8164 0.6097 -657.1362 -562.9943 -176.8546 28.4323 5.7661 -4.0801 0 -646.1259241 9.663E-9 1.46E-4 -9.1903322,7.0193428,2.1709895,-0.2268553,2.3881177,3.2923731 C01 [X(C10H10N2O2)] -3.2470655 -0.8317182 0.5833525 @ 0.000111963 0.000146760 -0.000196668 0.000630547 -0.000389458 0.000085862 0.000052498 0.000013126 -0.000147017 -0.000288381 -0.000011376 0.000087949 -0.000030288 -0.000002001 -0.000010593 0.000317144 0.000047420 0.000051222 -0.000048105 0.000039259 -0.000001884 0.000051943 0.000002626 0.000008918 -0.000021736 -0.000005165 0.000021787 0.000069506 0.000041817 -0.000015359 -0.000020237 -0.000017638 0.000007455 -0.000063201 -0.000061473 -0.000021839 -0.000760377 0.000171492 0.000160696 -0.000070419 -0.000092452 -0.000021337 0.000030849 -0.000010884 0.000007475 0.000014094 -0.000006020 -0.000003668 -0.000002091 0.000003256 0.000004791 -0.000000469 -0.000011269 -0.000005958 0.000009446 0.000028193 -0.000003917 -0.000039122 0.000026260 0.000016015 0.000009261 -0.000005926 -0.000046491 0.000010620 0.000036443 -0.000004798 0.000024626 0.000027019 0.000004755 0.000011931 0.000029992 0.000022605 180.11919999999992 AuxInfo=1/0/N:14,12,11,10,9,7,8,6,5,13,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:24OO1NN2C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s7;s5;s8;s9s10;s6;s1s2s6;s8;s7;s9;s10;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000202149 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:14,12,11,10,9,7,8,6,5,13,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:24OO1NN2C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s7;s5;s8;s9s10;s6;s1s2s6;s8;s7;s9;s10;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7484.inp" -scrdir="/scratch/" chk=000202149-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 000202149 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 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 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| 0.000761 0.000146 0.096280 0.021899 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.280208e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 835.4734510170 160 376 160 50 50 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 0 180.11919999999992 AuxInfo=1/0/N:14,12,11,10,9,7,8,6,5,13,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:24OO1NN2C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s7;s5;s8;s9s10;s6;s1s2s6;s8;s7;s9;s10;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.413222 0.000000 2.202935 3.505842 0.000000 1.424121 3.582394 1.384819 0.000000 3.566767 4.903451 1.447141 2.401207 0.000000 2.311369 2.483083 1.375039 2.335542 2.541378 0.000000 4.615162 5.566975 2.476012 3.590451 1.411811 3.130875 0.000000 5.920358 6.969706 3.773929 4.764512 2.450496 4.511451 1.416716 0.000000 4.190731 5.861003 2.457136 2.864694 1.412925 3.677544 2.465217 2.861269 0.000000 6.305769 7.665040 4.246787 5.000404 2.799741 5.221856 2.435984 1.418879 2.451743 0.000000 5.579238 7.193477 3.741366 4.224647 2.424189 4.890669 2.821819 2.465303 1.409786 1.413386 0.000000 3.773754 3.197552 2.575542 3.774758 3.185121 1.497166 3.244123 4.479498 4.389581 5.387346 5.354302 0.000000 1.516330 1.244308 2.272243 2.415055 3.690967 1.437636 4.450556 5.844737 4.639230 6.474820 5.974743 2.599717 0.000000 7.135686 7.925883 5.023698 6.079816 3.844082 5.538483 2.548246 1.518122 4.379049 2.557656 3.859452 5.222195 6.894605 0.000000 4.649464 5.210027 2.702217 3.887645 2.177886 2.930211 1.094900 2.178863 3.452349 3.432135 3.916342 2.798573 4.224535 2.754177 0.000000 3.877340 5.743336 2.667610 2.622922 2.175667 3.883124 3.449623 3.954276 1.093171 3.451739 2.191219 4.808175 4.562289 5.471996 4.345510 0.000000 7.390388 8.752750 5.342845 6.066696 3.895805 6.299591 3.429590 2.176227 3.440586 1.096090 2.175817 6.378414 7.567847 2.760386 4.339529 4.355356 0.000000 6.268819 8.009905 4.623266 4.910386 3.418946 5.807170 3.916618 3.453501 2.169532 2.177235 1.094818 6.326210 6.797899 4.733444 5.011135 2.523416 2.502677 0.000000 4.409053 4.139192 2.818080 4.131672 2.971656 2.171445 2.939727 3.953812 4.005589 4.760177 4.786649 1.103894 3.437474 4.716277 2.739496 4.516478 5.686154 5.722767 0.000000 4.358179 3.696029 3.131264 4.332189 3.582822 2.177892 3.241228 4.422952 4.922306 5.550279 5.756974 1.107113 3.195391 4.882150 2.461819 5.490870 6.490608 6.799272 1.788272 0.000000 4.087664 2.869613 3.390053 4.407158 4.176729 2.117541 4.339028 5.547721 5.285341 6.410518 6.303841 1.103305 2.694583 6.254741 3.884231 5.565077 7.390227 7.223064 1.793782 1.776093 0.000000 7.185963 7.633800 5.106422 6.297636 4.127740 5.343488 2.747302 2.183067 4.905698 3.410339 4.603371 4.760973 6.715272 1.104229 2.577350 5.976967 3.717205 5.543802 4.277734 4.280935 5.718802 0.000000 8.048450 8.874997 5.891398 6.934315 4.611651 6.445529 3.441237 2.178534 4.897473 2.698964 4.100648 6.071001 7.831084 1.103399 3.782810 5.974865 2.471062 4.793928 5.428528 5.800854 7.066397 1.786148 0.000000 7.375974 8.261485 5.399483 6.319214 4.299761 5.970616 3.024617 2.174508 4.868580 3.131323 4.379773 5.795024 7.232992 1.107006 3.090118 5.938559 3.275037 5.227339 5.459754 5.335958 6.852296 1.780074 1.780769 0.000000 C10H10N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:14,12,11,10,9,7,8,6,5,13,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:24OO1NN2C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s7;s5;s8;s9s10;s6;s1s2s6;s8;s7;s9;s10;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5300874 0.4018382 0.3384659 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= 5460 NPrTT= 28290 LenC2= 5058 LenP2D= 17460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 8.15D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -645.779065276805 -644.894991338181 0.884073938624 -645.676316214586 -0.781324876405 -646.104985688395 -0.428669473808 -646.085764286978 0.019221401417 -646.095515758463 -0.009751471485 -646.124512824790 -0.028997066327 -646.125835042449 -0.001322217659 -646.125881616671 -0.000046574222 -646.125895708326 -0.000014091656 -646.125925267521 -0.000029559195 -646.125923916965 0.000001350556 -646.125925439827 -0.000001522862 -646.125925426890 0.000000012937 -646.125925472949 -0.000000046059 -646.125925480722 -0.000000007773 -646.125925481139 -0.000000000417 -646.125925481176 -0.000000000037 -646.125925481171 0.000000000005 -646.125925481 19 6.431354514429e+02 -3.177012698869e+03 1.052277870928e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 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= 12880 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047415. 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= 12880 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= 7.33D-15 1.33D-09 XBig12= 5.23D+02 1.69D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.33D-15 1.33D-09 XBig12= 4.11D+02 3.20D+00. 72 vectors produced by pass 2 Test12= 7.33D-15 1.33D-09 XBig12= 1.65D+00 1.20D-01. 72 vectors produced by pass 3 Test12= 7.33D-15 1.33D-09 XBig12= 7.08D-04 3.10D-03. 53 vectors produced by pass 4 Test12= 7.33D-15 1.33D-09 XBig12= 9.42D-08 3.22D-05. 10 vectors produced by pass 5 Test12= 7.33D-15 1.33D-09 XBig12= 1.01D-11 3.21D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.33D-09 XBig12= 1.90D-15 4.54D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 353 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.116 -7.053 133.755 1.056 -2.648 71.115 350.907 -39.374 352.386 -1.264 22.810 129.790 (Enter /mnt/data/applications/G09/g09/l716.exe) PT961S Wed Nov 8 02:23:28 2017 -18.83882 -18.75090 -14.13175 -14.09417 -10.01648 -9.98710 -9.97146 -9.94982 -9.94144 -9.93872 -9.93731 -9.93446 -9.92446 -9.91653 -1.06514 -0.95668 -0.92182 -0.81334 -0.76820 -0.73656 -0.72020 -0.67170 -0.65135 -0.63196 -0.58599 -0.55827 -0.54213 -0.50056 -0.47137 -0.46253 -0.43641 -0.41927 -0.41080 -0.39965 -0.39670 -0.38728 -0.38664 -0.37097 -0.36602 -0.35945 -0.34669 -0.33797 -0.33588 -0.32980 -0.31511 -0.30171 -0.25738 -0.24844 -0.22861 -0.19235 -0.10791 -0.06885 -0.05954 0.01025 0.02509 0.05727 0.06143 0.07130 0.07979 0.08915 0.10582 0.11215 0.11751 0.12589 0.12819 0.13947 0.14011 0.15051 0.16158 0.17082 0.17928 0.19653 0.20519 0.21240 0.21824 0.22540 0.23295 0.24458 0.25815 0.27287 0.27702 0.28434 0.30278 0.31251 0.31514 0.32723 0.33765 0.34318 0.34790 0.35539 0.36029 0.36630 0.37971 0.38624 0.39413 0.40301 0.41128 0.42760 0.43620 0.46087 0.47054 0.48081 0.49574 0.50622 0.52502 0.54615 0.55344 0.57970 0.60103 0.60881 0.62957 0.64094 0.65551 0.68559 0.71404 0.72850 0.74134 0.78968 0.82017 0.82502 0.84267 0.87341 0.87730 0.88475 0.90914 0.91886 0.94156 0.96678 0.99970 1.02921 1.03414 1.05538 1.06444 1.08249 1.09712 1.11130 1.13052 1.20633 1.22267 1.26429 1.26970 1.30705 1.39718 1.45091 1.66544 1.70033 22.26010 22.34194 22.51266 22.52781 22.56477 22.60077 22.61519 22.62846 22.66164 22.75204 31.36004 31.44118 41.47150 41.54664 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 O O N N C C C C C C C C C C H H H H H H H H H H -0.196326 -0.220608 -0.240667 0.003215 0.459915 0.188503 -0.478541 0.465325 -0.384551 -0.406044 -0.193298 -0.729023 0.056734 -0.803337 0.255099 0.278432 0.241981 0.239236 0.247678 0.237675 0.273024 0.229441 0.229979 0.246155 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N C C C C C C C C C C -0.196326 -0.220608 -0.240667 0.003215 0.459915 0.188503 -0.223442 0.465325 -0.106118 -0.164064 0.045938 0.029354 0.056734 -0.097761 0.00000 3.25578005e+00 8.16178581e-01 5.56177485e-01 1.88116295e+02 -7.05302739e+00 1.33754630e+02 1.05552273e+00 -2.64838415e+00 7.11152462e+01 -9.7932 -0.0001 0.0005 0.0009 3.0126 9.4306 40.6123 44.4069 72.6284 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 40.4951 44.3940 72.6180 95.4925 155.4784 175.8856 210.2510 247.5100 268.8582 287.2033 308.2513 330.4535 409.7685 438.0762 491.2462 513.1004 548.3980 602.5719 612.2983 639.4883 668.8014 679.7947 696.6375 794.3936 802.2680 841.3088 888.7047 911.8287 922.4637 987.7216 988.6003 991.5018 993.2774 1037.6605 1040.0385 1050.0866 1094.4380 1123.3780 1171.0523 1182.9311 1246.0552 1307.1177 1347.6905 1382.9388 1401.5468 1407.3000 1437.5313 1447.8170 1457.2642 1474.0374 1476.6818 1480.8596 1499.1772 1597.6835 1618.7144 1741.0338 2976.6054 2981.1729 3057.9664 3063.2153 3091.8309 3097.7299 3134.3914 3152.8949 3157.8657 3181.7838 1.3730 2.0141 6.6983 4.6780 1.0231 4.6664 3.0742 3.3420 4.3592 4.4703 7.3895 5.6304 4.2186 2.9942 6.3733 5.0515 6.5468 8.2313 6.5091 6.7923 7.7902 7.4949 2.1936 2.5976 2.2838 7.3119 1.3262 3.0165 1.3969 1.8805 2.0520 2.2319 3.0618 1.7793 1.6019 1.5843 1.8024 4.4525 2.0188 1.0945 3.5785 1.3063 4.2274 7.2543 1.2193 1.2593 2.5553 3.5892 1.0917 1.0870 1.2327 1.2290 2.4489 6.1093 6.5381 12.1705 1.0398 1.0387 1.0940 1.0956 1.0998 1.0997 1.0886 1.0921 1.0935 1.0975 0.0013 0.0023 0.0208 0.0251 0.0146 0.0851 0.0801 0.1206 0.1857 0.2173 0.4137 0.3623 0.4173 0.3386 0.9062 0.7836 1.1600 1.7609 1.4378 1.6366 2.0530 2.0407 0.6272 0.9658 0.8661 3.0492 0.6171 1.4777 0.7003 1.0809 1.1816 1.2927 1.7798 1.1288 1.0209 1.0293 1.2720 3.3106 1.6312 0.9023 3.2736 1.3150 4.5238 8.1744 1.4112 1.4695 3.1111 4.4328 1.3659 1.3915 1.5838 1.5880 3.2428 9.1880 10.0935 21.7356 5.4282 5.4389 6.0274 6.0570 6.1942 6.2175 6.3011 6.3963 6.4246 6.5466 1.2032 1.0677 1.9397 0.8734 0.2808 1.2438 2.6539 0.2861 0.9774 2.6313 1.2474 2.5903 2.4481 5.3816 5.7660 2.1757 14.3684 11.0624 13.3609 9.9760 7.6393 7.8524 23.0247 41.1775 26.8680 1.1328 6.6294 4.5073 3.9530 2.7480 3.0373 6.0835 16.9285 6.9794 0.6511 15.8527 46.5809 50.1545 1.0819 0.9395 0.3271 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