Gaussian 09 GINC-KIMIK2063 CBGUSER 000190991 EM64L-G09RevD.01 17-Oct-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 152.10909999999996 0 1 AuxInfo=1/0/N:11,12,9,10,4,5,6,7,8,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:22O1NNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s2s4;s4;s6;s1s2s7;s6;s7;s9;s10s11;s4;s4;s5;s5;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7940.inp" -scrdir="/scratch/" chk=000190991.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 000190991 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 8 3 5 8 21 22 5 6 13 14 15 16 7 9 8 10 11 17 12 18 12 19 20 1.2229 1.4255 1.4942 1.4207 1.0303 1.0324 1.5353 1.5015 1.1088 1.1148 1.113 1.1141 1.4082 1.4017 1.4857 1.4031 1.3975 1.0881 1.3957 1.0947 1.3995 1.0905 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 21 5 5 5 6 6 13 2 2 2 4 4 15 4 4 7 6 6 8 1 1 2 6 6 11 7 7 12 9 9 12 10 10 11 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 8 8 21 22 22 6 13 14 13 14 14 4 15 16 15 16 16 7 9 9 8 10 10 2 7 7 11 17 17 12 18 18 12 19 19 11 20 20 112.0962 119.2932 119.6334 107.3534 110.416 105.5397 112.2685 109.177 109.8188 111.4208 108.314 105.6193 108.8236 110.8521 108.6451 110.923 110.6926 106.876 119.7857 120.7692 119.4245 121.3574 120.2194 118.423 118.584 125.003 116.3082 120.0334 120.1495 119.817 119.9927 119.1246 120.8826 120.5118 119.6969 119.7913 119.8176 120.0348 120.1475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 5 5 8 8 3 3 3 8 8 8 3 3 5 5 6 6 6 13 13 13 14 14 14 5 5 13 13 14 14 4 4 9 9 4 4 7 7 6 6 10 10 6 6 8 8 6 6 17 17 7 7 18 18 9 9 19 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 3 5 5 5 5 5 5 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 21 22 21 22 4 15 16 4 15 16 1 7 1 7 2 15 16 2 15 16 2 15 16 7 9 7 9 7 9 8 10 8 10 11 17 11 17 1 2 1 2 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 20 122.0268 -123.4031 -90.8701 23.7 -163.1154 74.6368 -42.5169 49.9061 -72.3417 170.5047 15.3106 -168.2254 159.933 -23.603 -50.4842 71.7207 -169.8132 -174.5572 -52.3523 66.1138 70.0799 -167.7152 -49.2491 29.4137 -152.2456 152.23 -29.4293 -92.0161 86.3246 -1.9842 178.1685 179.6527 -0.1946 -178.361 1.5757 -0.0144 179.9223 174.0264 -2.1826 -6.1237 177.6673 0.2695 -179.5876 -179.5822 0.5607 0.1501 -179.8957 -179.7869 0.1674 -0.1338 179.9634 179.7207 -0.1821 -0.0758 179.8268 179.97 -0.1274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4087 LenP2D= 14603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.52D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00521 0.00690 0.01018 0.01425 0.01468 0.01733 0.02081 0.02089 0.02096 0.02109 0.02114 0.02125 0.03620 0.03939 0.04712 0.05494 0.05992 0.06047 0.08762 0.09103 0.09181 0.11598 0.15408 0.15963 0.16000 0.16003 0.16046 0.16961 0.19542 0.21067 0.21993 0.22637 0.23168 0.24412 0.24675 0.25634 0.27929 0.30434 0.31605 0.32076 0.32275 0.32621 0.32830 0.33387 0.34279 0.34790 0.35002 0.35134 0.36550 0.40145 0.41598 0.42259 0.42738 0.44165 0.45169 0.45753 0.45909 0.48690 0.77469 RFO step: Lambda=-3.74248472D-08. 1 2 3 0.00141556 0.00000455 0.00000000 0.00000523 0.00000280 0.00000280 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.41545 2.71229 2.80114 2.63817 1.95015 1.95569 2.90870 2.87255 2.08797 2.09618 2.09761 2.08334 2.69027 2.67087 2.83079 2.67612 2.67175 2.07254 2.66388 2.06895 2.67547 2.07085 2.06974 2.01379 2.05331 2.13148 1.91324 1.87519 1.91693 1.93770 1.91173 1.89900 1.93648 1.90721 1.87012 1.91248 1.91633 1.87709 1.94100 1.93739 1.87820 2.07058 2.13518 2.07681 2.11782 2.10080 2.06454 2.10690 2.15077 2.02514 2.10495 2.08567 2.09257 2.09733 2.05972 2.12614 2.09683 2.09138 2.09498 2.08959 2.09728 2.09632 1.72738 -2.47347 -1.83454 0.24780 -2.79222 1.35430 -0.68453 0.79035 -1.34632 2.89804 0.16189 -2.95125 2.85309 -0.26006 -0.90007 1.22183 -2.97079 -3.04467 -0.92277 1.16780 1.19946 -2.96183 -0.87126 0.57375 -2.60623 2.70400 -0.47598 -1.52090 1.58230 -0.04073 3.09233 3.13794 -0.01218 -3.09523 0.04439 0.00784 -3.13572 3.02514 -0.14569 -0.10810 3.00426 0.00693 -3.13382 3.14025 -0.00050 0.00177 -3.13933 -3.13785 0.00424 0.00280 3.14073 -3.13967 -0.00174 -0.00715 3.13810 3.13395 -0.00398 0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00006 0.00000 -0.00005 -0.00005 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00003 -0.00018 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00024 -0.00037 -0.00013 0.00004 -0.00068 0.00025 0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00002 -0.00011 -0.00004 0.00019 0.00016 -0.00014 -0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00005 0.00007 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00524 -0.00532 -0.00686 -0.00694 -0.00127 -0.00137 -0.00139 0.00050 0.00041 0.00039 0.00079 0.00100 -0.00098 -0.00076 -0.00007 -0.00009 -0.00015 -0.00008 -0.00010 -0.00015 -0.00007 -0.00009 -0.00015 -0.00007 -0.00009 -0.00008 -0.00011 -0.00006 -0.00008 -0.00017 -0.00006 -0.00014 -0.00003 0.00006 0.00010 0.00003 0.00007 0.00080 0.00058 0.00070 0.00048 -0.00002 -0.00012 0.00008 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00008 -0.00001 0.00017 0.00009 -0.00008 0.00001 -0.00006 0.00002 0.00002 0.00003 0.00003 0.00000 0.00006 0.00007 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00005 0.00003 -0.00006 0.00000 0.00007 -0.00009 0.00001 -0.00004 0.00009 -0.00001 0.00001 -0.00006 0.00002 -0.00003 -0.00008 0.00000 0.00006 0.00002 0.00003 -0.00006 0.00003 -0.00002 -0.00002 0.00004 -0.00007 0.00004 0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00003 -0.00027 -0.00033 -0.00022 -0.00029 0.00015 0.00016 0.00019 0.00008 0.00008 0.00012 -0.00012 -0.00013 -0.00005 -0.00005 0.00003 0.00001 0.00008 0.00007 0.00004 0.00011 0.00011 0.00009 0.00015 -0.00018 -0.00008 -0.00023 -0.00013 -0.00030 -0.00020 0.00021 0.00017 0.00011 0.00007 -0.00012 -0.00017 -0.00002 -0.00007 -0.00009 -0.00009 -0.00005 -0.00005 -0.00002 0.00005 -0.00006 0.00002 -0.00009 -0.00004 -0.00004 0.00000 -0.00009 -0.00001 -0.00016 -0.00008 0.00014 0.00006 0.00010 0.00002 0.00016 0.00009 0.00003 -0.00005 0.00001 0.00006 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00002 0.00001 -0.00017 0.00002 -0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00017 -0.00032 -0.00017 0.00004 -0.00060 0.00016 0.00003 -0.00007 0.00007 0.00000 0.00001 -0.00004 -0.00009 -0.00007 0.00011 0.00016 -0.00008 -0.00003 0.00003 -0.00006 0.00004 -0.00003 -0.00003 0.00005 -0.00010 -0.00001 0.00010 -0.00003 0.00002 0.00001 0.00000 -0.00003 0.00004 0.00000 0.00003 -0.00003 0.00002 0.00001 -0.00003 -0.00551 -0.00565 -0.00709 -0.00723 -0.00112 -0.00121 -0.00119 0.00058 0.00049 0.00050 0.00067 0.00088 -0.00103 -0.00082 -0.00004 -0.00008 -0.00007 -0.00001 -0.00005 -0.00004 0.00004 -0.00001 0.00001 -0.00024 -0.00017 -0.00031 -0.00024 -0.00035 -0.00028 0.00004 0.00011 -0.00002 0.00004 -0.00006 -0.00007 0.00001 0.00000 0.00071 0.00049 0.00065 0.00043 -0.00004 -0.00006 0.00002 0.00000 -0.00007 -0.00003 -0.00005 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00006 0.00007 0.00003 0.00004 2.41561 2.71238 2.80117 2.63812 1.95015 1.95574 2.90869 2.87254 2.08797 2.09619 2.09759 2.08337 2.69025 2.67088 2.83062 2.67614 2.67173 2.07252 2.66385 2.06895 2.67547 2.07085 2.06974 2.01362 2.05299 2.13131 1.91329 1.87458 1.91708 1.93773 1.91166 1.89906 1.93647 1.90722 1.87008 1.91239 1.91626 1.87720 1.94116 1.93731 1.87817 2.07061 2.13511 2.07685 2.11779 2.10077 2.06459 2.10680 2.15076 2.02524 2.10492 2.08569 2.09258 2.09733 2.05968 2.12617 2.09683 2.09140 2.09495 2.08961 2.09728 2.09629 1.72188 -2.47912 -1.84163 0.24057 -2.79334 1.35309 -0.68572 0.79093 -1.34583 2.89854 0.16256 -2.95037 2.85206 -0.26087 -0.90011 1.22174 -2.97086 -3.04467 -0.92282 1.16776 1.19950 -2.96183 -0.87125 0.57351 -2.60640 2.70369 -0.47622 -1.52126 1.58202 -0.04069 3.09244 3.13791 -0.01214 -3.09529 0.04432 0.00786 -3.13572 3.02585 -0.14519 -0.10745 3.00469 0.00688 -3.13388 3.14027 -0.00050 0.00170 -3.13937 -3.13790 0.00422 0.00279 3.14071 -3.13966 -0.00174 -0.00709 3.13817 3.13398 -0.00395 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000010 0.008770 0.001416 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.173756e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 3 3 4 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 8 3 5 8 21 22 5 6 13 14 15 16 7 9 8 10 11 17 12 18 12 19 20 1.2782 1.4353 1.4823 1.3961 1.032 1.0349 1.5392 1.5201 1.1049 1.1093 1.11 1.1025 1.4236 1.4134 1.498 1.4161 1.4138 1.0967 1.4097 1.0948 1.4158 1.0958 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 21 5 5 5 6 6 13 2 2 2 4 4 15 4 4 7 6 6 8 1 1 2 6 6 11 7 7 12 9 9 12 10 10 11 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 8 8 21 22 22 6 13 14 13 14 14 4 15 16 15 16 16 7 9 9 8 10 10 2 7 7 11 17 17 12 18 18 12 19 19 11 20 20 115.3816 117.6458 122.1251 109.6208 107.4402 109.8318 111.022 109.5342 108.8044 110.952 109.2751 107.15 109.5773 109.7976 107.5494 111.2112 111.0044 107.6128 118.6355 122.3366 118.9922 121.3419 120.367 118.2894 120.7165 123.23 116.0321 120.6047 119.4999 119.8953 120.1683 118.013 121.8187 120.1396 119.8272 120.0332 119.7244 120.165 120.1102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 5 5 8 8 3 3 3 8 8 8 3 3 5 5 6 6 6 13 13 13 14 14 14 5 5 13 13 14 14 4 4 9 9 4 4 7 7 6 6 10 10 6 6 8 8 6 6 17 17 7 7 18 18 9 9 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 3 3 3 3 5 5 5 5 5 5 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 21 22 21 22 4 15 16 4 15 16 1 7 1 7 2 15 16 2 15 16 2 15 16 7 9 7 9 7 9 8 10 8 10 11 17 11 17 1 2 1 2 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 98.9718 -141.7192 -105.1112 14.1978 -159.9825 77.5957 -39.2206 45.2836 -77.1382 166.0456 9.2758 -169.0944 163.4699 -14.9003 -51.5703 70.0055 -170.2136 -174.4466 -52.8708 66.9101 68.724 -169.7002 -49.9193 32.8733 -149.326 154.9278 -27.2715 -87.1414 90.6593 -2.3339 177.1776 179.7905 -0.6979 -177.3438 2.5434 0.4493 -179.6635 173.3279 -8.3472 -6.1935 172.1314 0.3968 -179.5547 179.923 -0.0285 0.1013 -179.8704 -179.7855 0.2428 0.1606 179.9507 -179.8897 -0.0997 -0.4098 179.8001 179.5618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.10909999999996 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13242 0.85927 0.96687 0.84495 1.29085 1.09141 1.03305 0.42621 0.23249 0.37650 1.15934 0.83090 0.83223 0.72888 0.87274 0.96001 1.18703 0.08479 0.08404 0.43797 1.15952 0.83086 0.86026 0.79906 0.85854 1.14138 1.01182 0.19733 0.39845 0.26197 1.17421 0.81417 0.72120 0.66294 0.87330 0.90387 0.91878 0.09710 0.17164 0.21396 1.17437 0.81422 0.73454 0.62799 0.91087 0.78287 0.92368 0.11633 0.08167 0.19208 1.17437 0.81384 0.75845 0.37347 0.92891 0.91430 0.75455 -0.10331 -0.20378 0.18714 1.17428 0.81380 0.75132 0.45889 0.90290 0.93007 0.80570 -0.00619 -0.13145 0.22687 1.17445 0.81382 0.79075 0.20769 0.91278 0.85905 0.75278 0.14045 0.06638 0.17350 1.17434 0.81402 0.75195 0.53809 0.92149 0.94183 0.77268 0.04488 0.21361 0.24551 1.17437 0.81398 0.75497 0.55433 0.92590 0.95802 0.73688 0.02822 0.18366 0.22038 1.17440 0.81411 0.75877 0.50865 0.94553 0.92402 0.74508 0.14841 -0.02922 0.23475 1.17437 0.81413 0.75456 0.52228 0.93548 0.92875 0.76296 0.06099 0.04434 0.24215 0.51029 0.26755 0.50623 0.25451 0.51210 0.26560 0.50882 0.25736 0.51954 0.23772 0.51092 0.21432 0.51852 0.24819 0.51854 0.24360 0.50124 0.19938 0.49598 0.19923 1.2179 -2.7021 0.1372 2.9670 -63.1143 -69.2574 -71.3496 1.0223 -2.1240 -1.4839 4.7928 -1.3503 -3.4425 1.0223 -2.1240 -1.4839 22.8260 -16.7610 3.7270 16.0127 17.2649 10.7173 -10.0944 2.4282 -0.7581 1.0517 -1630.1583 -749.3384 -102.3627 -79.8999 -65.3590 35.2335 5.2010 -5.3856 10.1570 -393.5663 -321.2729 -145.1545 -9.4466 0.1269 -5.6321 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:11,12,9,10,4,5,6,7,8,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:22O1NNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s2s4;s4;s6;s1s2s7;s6;s7;s9;s10s11;s4;s4;s5;s5;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325025 0.000000 2.727115 1.435282 0.000000 4.203192 2.468891 3.761371 0.000000 3.671240 1.482299 2.465997 1.539219 0.000000 3.720394 2.857098 4.286810 1.520090 2.521613 0.000000 2.444652 2.455317 3.766252 2.532108 2.863092 1.423630 0.000000 1.278202 1.396061 2.422500 2.932275 2.519338 2.547389 1.497989 0.000000 4.886372 4.267853 5.694002 2.570337 3.800099 1.413363 2.444343 3.829896 0.000000 2.877801 3.737151 4.905416 3.841202 4.253367 2.463853 1.416143 2.502033 2.824662 0.000000 5.115640 5.111713 6.501510 3.864348 4.930059 2.455846 2.823338 4.320858 1.413829 2.443522 0.000000 4.286201 4.901311 6.173059 4.363030 5.114882 2.844286 2.449298 3.804579 2.452252 1.409667 1.415799 0.000000 5.237777 3.422791 4.605788 1.104904 2.174242 2.175466 3.421737 3.959966 2.726812 4.615513 4.124112 4.897090 0.000000 4.454624 2.778037 3.967246 1.109252 2.168028 2.157390 3.020658 3.276645 3.087509 4.286365 4.332930 4.818209 1.781589 0.000000 4.016435 2.131640 2.882461 2.199462 1.110007 2.874168 3.179831 2.949952 3.988417 4.429309 5.037353 5.222200 2.488304 3.097442 0.000000 4.421803 2.097170 2.564978 2.191141 1.102458 3.478448 3.895606 3.384339 4.695858 5.303041 5.913147 6.167254 2.571111 2.454215 1.785523 0.000000 5.852625 4.918840 6.325189 2.786527 4.165862 2.174174 3.439011 4.717407 1.096740 3.921397 2.178863 3.444932 2.524378 3.228667 4.335483 4.902341 0.000000 2.515889 4.039901 4.972986 4.690147 4.848464 3.440967 2.158830 2.663721 3.918991 1.094842 3.448910 2.193914 5.546917 5.084958 5.007514 5.864911 5.015714 0.000000 6.189701 6.181828 7.579651 4.745170 5.901348 3.445383 3.919169 5.416670 2.177391 3.437177 1.095847 2.181381 4.830077 5.177477 5.962807 6.849094 2.505524 4.360554 0.000000 4.945374 5.870588 7.074464 5.458145 6.173751 3.939539 3.442730 4.677939 3.444702 2.176787 2.181722 1.095260 5.975288 5.888322 6.238906 7.235293 4.349288 2.537318 2.513729 0.000000 3.214409 2.029713 1.031972 4.131746 2.997870 4.792674 4.336499 3.000654 6.201506 5.487493 7.052786 6.751183 4.996373 4.062688 3.643730 2.827470 6.785627 5.544039 8.126371 7.656784 0.000000 2.245046 2.005351 1.034905 4.461437 3.242312 4.689957 3.877092 2.421637 6.060450 4.783895 6.674724 6.135271 5.355756 4.733461 3.484538 3.530190 6.814903 4.631429 7.764995 6.929400 1.691345 0.000000 1.8454344 0.7571874 0.5477940 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4085 LenP2D= 14579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.89D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -532.756721329861 -532.694359689513 0.062361640348 -532.903638968372 -0.209279278859 -532.945889426459 -0.042250458086 -532.972968500310 -0.027079073852 -532.975874788820 -0.002906288510 -532.976092215217 -0.000217426397 -532.976121880000 -0.000029664783 -532.976123910550 -0.000002030550 -532.976069892512 0.000054018038 -532.976069941478 -0.000000048966 -532.976070056947 -0.000000115470 -532.976070085390 -0.000000028443 -532.976070110095 -0.000000024705 -532.976070110935 -0.000000000841 -532.976070110969 -0.000000000033 -532.976070110967 0.000000000002 -532.976070111 17 5.307961644657e+02 -2.598579689595e+03 8.566387673473e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.79140601e-01 -1.06307631e+00 5.39589757e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.014227314 0.069571949 -0.002608234 0.013199944 -0.019005834 -0.014007887 -0.008128971 0.010237352 0.008075599 -0.005304311 -0.011328297 0.005335188 -0.001895820 -0.003148754 0.005489508 -0.001113439 -0.007557322 -0.001784815 -0.004549786 0.000236714 -0.002552348 -0.002705963 -0.059024972 0.009217672 0.001158984 -0.002969681 0.000374095 -0.001791272 0.011781941 -0.000813184 0.012323027 -0.004191108 0.000117801 0.005495025 0.008368329 -0.000508902 0.000599799 0.002237145 -0.000155223 -0.002508114 0.001190116 -0.002856456 0.000084773 0.001888074 0.001054688 0.004451944 0.007058742 -0.000772003 0.000475309 -0.005500167 0.000206233 -0.001615507 -0.000284348 -0.000107097 0.003715407 -0.000951275 -0.000242047 0.003360553 0.003024364 -0.000459999 -0.004448561 -0.002968942 0.002941006 0.003424292 0.001335973 -0.005943596 0.069571949 0.012663891 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -532.983777124941 -532.983840197626 -0.000063072685 -532.983831785408 0.000008412218 -532.983841663289 -0.000009877881 -532.983792855111 0.000048808179 -532.983792795216 0.000000059894 -532.983793026341 -0.000000231125 -532.983793049914 -0.000000023572 -532.983793096296 -0.000000046382 -532.983793097319 -0.000000001024 -532.983793097373 -0.000000000054 -532.983793097370 0.000000000003 -532.983793097 12 5.303689443549e+02 -2.589178746305e+03 8.521902815346e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 -18.730581 -14.057198 -14.019539 -9.995844 -9.945076 -9.928115 -9.921163 -9.918466 -9.916400 -9.913532 -9.911648 -9.909811 -0.955695 -0.891636 -0.798171 -0.760918 -0.707765 -0.689630 -0.669123 -0.598067 -0.571848 -0.540084 -0.501549 -0.483403 -0.464456 -0.449466 -0.425726 -0.418564 -0.402924 -0.388427 -0.371067 -0.364975 -0.353865 -0.349068 -0.342713 -0.310967 -0.307934 -0.301541 -0.248253 -0.230652 -0.227910 -0.206766 -0.185734 -0.073537 -0.043817 0.010585 0.054665 0.079232 0.084041 0.101788 0.108605 0.114053 0.130934 0.136770 0.140661 0.143732 0.157811 0.161469 0.168427 0.178200 0.188836 0.210708 0.220630 0.230243 0.250020 0.258048 0.263781 0.270589 0.279021 0.293310 0.301614 0.321932 0.328176 0.339795 0.345054 0.352774 0.363276 0.371679 0.383720 0.391439 0.409436 0.411161 0.416654 0.434965 0.441010 0.453339 0.463621 0.474867 0.490786 0.504561 0.517027 0.544978 0.558858 0.598910 0.602344 0.614578 0.636163 0.659306 0.686711 0.713608 0.738867 0.745956 0.760987 0.810229 0.831372 0.860678 0.869278 0.901881 0.924525 0.943192 0.952973 0.976970 0.989719 1.010457 1.022578 1.074120 1.099995 1.111638 1.131097 1.179823 1.202393 1.229271 1.299942 1.310860 1.346674 1.462057 1.485663 1.710482 22.287236 22.499251 22.546446 22.574371 22.593572 22.647335 22.684889 22.694979 22.782246 31.424727 31.489402 41.574348 29.117958 22.046974 22.049798 15.955592 15.958364 15.954523 15.952762 15.956167 15.956000 15.954672 15.955771 15.954358 2.199800 2.359028 1.529999 1.674807 1.711410 1.698723 1.653540 1.545721 1.603906 1.492441 1.562982 1.241532 1.246795 1.435479 1.291922 1.240405 1.423714 1.368670 1.343895 1.326034 1.641650 1.224126 1.670898 1.262319 1.503677 1.484780 1.748833 1.366424 1.242092 2.350152 1.925776 1.684240 1.404028 1.890091 1.724624 1.277305 1.678306 1.521681 1.381314 1.442551 1.198313 1.440220 1.205968 1.686768 1.298942 1.037946 1.615781 1.385968 1.507386 1.630913 1.138548 1.381651 1.325087 1.185583 1.707466 1.451516 1.791648 1.375330 1.473180 1.456406 2.070428 1.950298 1.768086 1.965642 1.605745 1.638298 2.212469 1.707650 1.845756 2.088799 2.176720 1.622823 2.195431 2.184639 2.007907 2.184788 1.931489 2.233572 1.911676 2.128392 2.426271 2.124200 1.901826 2.679554 2.694160 2.190992 2.630330 2.326401 2.471335 2.301014 2.431695 2.559643 2.321238 2.760370 2.991318 2.995920 3.007772 2.811959 3.041555 2.969134 2.920180 2.974055 2.832288 2.591194 2.878951 2.830362 2.698869 2.644089 2.628356 2.995499 2.795677 3.506876 2.980441 2.963116 3.571572 5.224087 57.411994 57.409925 57.405744 57.403610 57.402947 57.391111 57.394702 57.394967 57.384288 80.082158 80.062983 105.843102 5.303689443549D+02 PT1155.300S 2017-10-17T18:45:55.000+02:00 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 O N N C C C C C C C C C H H H H H H H H H H -0.254036 -0.177925 -0.519178 -0.551183 -0.358623 0.402074 0.073812 0.108342 -0.418415 -0.350712 -0.224500 -0.240018 0.222159 0.239255 0.222294 0.233818 0.242745 0.274764 0.233292 0.237863 0.299381 0.304792 0.00000 -9.92812 -9.92116 -9.91847 -9.91640 -9.91353 -9.91165 -9.90981 -0.95570 -0.89164 -0.79817 -0.76092 -0.70776 -0.68963 -0.66912 -0.59807 -0.57185 -0.54008 -0.50155 -0.48340 -0.46446 -0.44947 -0.42573 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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 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 -18.73058 -14.05720 -14.01954 -9.99584 -9.94508 -9.92812 -9.92116 -9.91847 -9.91640 -9.91353 -9.91165 -9.90981 -0.95570 -0.89164 -0.79817 -0.76092 -0.70776 -0.68963 -0.66912 -0.59807 -0.57185 -0.54008 -0.50155 -0.48340 -0.46446 -0.44947 -0.42573 -0.41856 -0.40292 -0.38843 -0.37107 -0.36498 -0.35386 -0.34907 -0.34271 -0.31097 -0.30793 -0.30154 -0.24825 -0.23065 -0.22791 -0.20677 -0.18573 -0.07354 -0.04382 0.01059 0.05467 0.07923 0.08404 0.10179 0.10860 0.11405 0.13093 0.13677 0.14066 0.14373 0.15781 0.16147 0.16843 0.17820 0.18884 0.21071 0.22063 0.23024 0.25002 0.25805 0.26378 0.27059 0.27902 0.29331 0.30161 0.32193 0.32818 0.33979 0.34505 0.35277 0.36328 0.37168 0.38372 0.39144 0.40944 0.41116 0.41665 0.43496 0.44101 0.45334 0.46362 0.47487 0.49079 0.50456 0.51703 0.54498 0.55886 0.59891 0.60234 0.61458 0.63616 0.65931 0.68671 0.71361 0.73887 0.74596 0.76099 0.81023 0.83137 0.86068 0.86928 0.90188 0.92453 0.94319 0.95297 0.97697 0.98972 1.01046 1.02258 1.07412 1.09999 1.11164 1.13110 1.17982 1.20239 1.22927 1.29994 1.31086 1.34667 1.46206 1.48566 1.71048 22.28724 22.49925 22.54645 22.57437 22.59357 22.64734 22.68489 22.69498 22.78225 31.42473 31.48940 41.57435 0.58057 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08282 -0.08527 0.01599 -0.00696 -0.02468 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136 137 138 139 140 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13251 0.85921 0.96901 0.86970 1.28528 1.04262 1.04810 0.45121 0.25239 0.39977 1.15927 0.83100 0.82856 0.71058 0.88375 0.97020 1.18320 0.08945 0.08463 0.42147 1.15948 0.83093 0.85528 0.79778 0.84416 1.08892 1.08175 0.17346 0.32551 0.36207 1.17422 0.81418 0.72142 0.66794 0.86679 0.90571 0.91801 0.09945 0.17514 0.20702 1.17435 0.81424 0.73644 0.62394 0.91750 0.77555 0.93444 0.11869 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0.235141 0.232484 0.235795 0.277727 0.230096 0.233475 0.294679 0.319814 0.00000 3.16516791e-01 -1.36327000e+00 2.15449713e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8045 -3.4651 0.5476 3.5992 -61.3727 -69.6114 -72.4686 3.1844 -4.1133 -1.9307 6.4449 -1.7938 -4.6511 3.1844 -4.1133 -1.9307 13.7467 -19.7161 6.0505 15.1332 9.7691 18.0290 -7.7188 1.0475 -1.3871 2.0263 -1596.2292 -767.3074 -105.5166 -47.3755 -98.0162 39.0324 4.5060 -9.3950 11.5059 -394.1144 -336.3901 -149.3705 -12.2563 1.2378 -1.0522 0 -532.9837931 7.309E-9 1.606E-5 4.7916131,-1.3336611,-3.457952,2.3675148,-3.058157,-1.4353954 C01 [X(C9H10N2O1)] 0.3165168 -1.36327 0.2154497 @ 0.000013492 0.000021575 -0.000016770 -0.000034510 0.000036031 0.000010846 0.000012929 -0.000049431 -0.000034619 -0.000000579 0.000014330 -0.000001970 0.000009823 -0.000026910 -0.000006891 -0.000014038 0.000028951 0.000002055 -0.000011929 0.000011142 -0.000012210 0.000021443 -0.000036218 0.000025180 0.000014773 -0.000007984 -0.000000886 0.000017133 -0.000001211 -0.000001658 -0.000009209 -0.000003405 -0.000001005 -0.000014128 0.000011784 0.000000527 0.000002334 -0.000003650 -0.000002739 0.000011321 -0.000009901 0.000002937 0.000000822 -0.000003961 -0.000000060 0.000002498 0.000001982 -0.000004596 0.000003645 0.000009826 -0.000002038 -0.000008667 0.000002126 0.000002111 0.000001178 0.000012612 -0.000001833 -0.000003506 0.000003422 -0.000003602 -0.000013195 0.000006609 -0.000002500 -0.000001628 -0.000017717 0.000049721 152.10909999999996 AuxInfo=1/0/N:11,12,9,10,4,5,6,7,8,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:22O1NNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s2s4;s4;s6;s1s2s7;s6;s7;s9;s10s11;s4;s4;s5;s5;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000190991 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:11,12,9,10,4,5,6,7,8,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:22O1NNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s2s4;s4;s6;s1s2s7;s6;s7;s9;s10s11;s4;s4;s5;s5;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20220.inp" -scrdir="/scratch/" chk=000190991-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 000190991 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000085 0.000027 0.014637 0.003131 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.435787e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 673.6357416364 140 328 140 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 22 22 22 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 0 152.10909999999996 AuxInfo=1/0/N:11,12,9,10,4,5,6,7,8,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:22O1NNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s2s4;s4;s6;s1s2s7;s6;s7;s9;s10s11;s4;s4;s5;s5;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325026 0.000000 2.727115 1.435283 0.000000 4.203192 2.468891 3.761372 0.000000 3.671240 1.482298 2.465998 1.539219 0.000000 3.720394 2.857098 4.286810 1.520090 2.521612 0.000000 2.444653 2.455317 3.766253 2.532108 2.863092 1.423630 0.000000 1.278202 1.396061 2.422501 2.932275 2.519337 2.547389 1.497989 0.000000 4.886372 4.267852 5.694002 2.570336 3.800098 1.413363 2.444343 3.829896 0.000000 2.877801 3.737151 4.905416 3.841202 4.253366 2.463853 1.416143 2.502033 2.824662 0.000000 5.115640 5.111713 6.501510 3.864348 4.930058 2.455845 2.823338 4.320858 1.413829 2.443523 0.000000 4.286201 4.901310 6.173059 4.363030 5.114881 2.844285 2.449297 3.804579 2.452252 1.409667 1.415799 0.000000 5.237777 3.422790 4.605788 1.104904 2.174242 2.175467 3.421738 3.959965 2.726812 4.615514 4.124112 4.897090 0.000000 4.454624 2.778036 3.967247 1.109252 2.168028 2.157390 3.020659 3.276645 3.087508 4.286366 4.332930 4.818209 1.781588 0.000000 4.016435 2.131640 2.882462 2.199462 1.110007 2.874168 3.179832 2.949952 3.988416 4.429308 5.037352 5.222199 2.488304 3.097442 0.000000 4.421803 2.097170 2.564978 2.191142 1.102459 3.478449 3.895607 3.384339 4.695858 5.303042 5.913147 6.167254 2.571112 2.454215 1.785523 0.000000 5.852625 4.918839 6.325189 2.786527 4.165861 2.174174 3.439010 4.717406 1.096740 3.921397 2.178863 3.444931 2.524379 3.228666 4.335483 4.902342 0.000000 2.515890 4.039901 4.972987 4.690147 4.848464 3.440967 2.158830 2.663722 3.918991 1.094841 3.448909 2.193914 5.546917 5.084958 5.007514 5.864912 5.015714 0.000000 6.189701 6.181827 7.579651 4.745169 5.901347 3.445383 3.919168 5.416669 2.177391 3.437177 1.095847 2.181381 4.830077 5.177477 5.962807 6.849094 2.505524 4.360553 0.000000 4.945374 5.870588 7.074464 5.458145 6.173750 3.939538 3.442729 4.677939 3.444701 2.176786 2.181722 1.095259 5.975288 5.888322 6.238905 7.235293 4.349288 2.537317 2.513729 0.000000 3.214409 2.029714 1.031973 4.131747 2.997870 4.792674 4.336500 3.000655 6.201506 5.487493 7.052786 6.751183 4.996373 4.062688 3.643731 2.827470 6.785627 5.544040 8.126371 7.656784 0.000000 2.245045 2.005351 1.034905 4.461437 3.242312 4.689957 3.877092 2.421637 6.060449 4.783894 6.674724 6.135271 5.355756 4.733461 3.484538 3.530190 6.814902 4.631429 7.764994 6.929399 1.691346 0.000000 C9H10N2O 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 0 152.10909999999996 AuxInfo=1/0/N:11,12,9,10,4,5,6,7,8,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:22O1NNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s2s4;s4;s6;s1s2s7;s6;s7;s9;s10s11;s4;s4;s5;s5;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.8454344 0.7571875 0.5477940 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= 4278 NPrTT= 22018 LenC2= 4085 LenP2D= 14579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.89D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -532.760627289306 -532.630518043541 0.130109245765 -532.905479997117 -0.274961953575 -532.958533169163 -0.053053172046 -532.979634181551 -0.021101012389 -532.983530218494 -0.003896036942 -532.983823911361 -0.000293692867 -532.983855102929 -0.000031191568 -532.983857654350 -0.000002551420 -532.983800692418 0.000056961932 -532.983800516534 0.000000175884 -532.983800887695 -0.000000371161 -532.983800904039 -0.000000016345 -532.983800953599 -0.000000049560 -532.983800955282 -0.000000001683 -532.983800955357 -0.000000000075 -532.983800955367 -0.000000000010 -532.983800955 17 5.303688968610e+02 -2.589178696460e+03 8.521902570071e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121532. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.04D-15 1.45D-09 XBig12= 3.23D+02 1.01D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.04D-15 1.45D-09 XBig12= 1.20D+02 1.83D+00. 66 vectors produced by pass 2 Test12= 6.04D-15 1.45D-09 XBig12= 4.19D-01 7.20D-02. 66 vectors produced by pass 3 Test12= 6.04D-15 1.45D-09 XBig12= 1.93D-04 1.81D-03. 44 vectors produced by pass 4 Test12= 6.04D-15 1.45D-09 XBig12= 3.36D-08 2.49D-05. 4 vectors produced by pass 5 Test12= 6.04D-15 1.45D-09 XBig12= 5.00D-12 1.67D-07. 2 vectors produced by pass 6 Test12= 6.04D-15 1.45D-09 XBig12= 1.16D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 314 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.814 -3.438 121.610 2.651 -1.735 56.982 281.163 -7.398 266.587 7.675 -3.891 89.756 (Enter /mnt/data/applications/G09/g09/l716.exe) PT736.400S 2017-10-17T18:49:06.000+02:00 -18.73058 -14.05719 -14.01954 -9.99584 -9.94508 -9.92812 -9.92116 -9.91847 -9.91640 -9.91353 -9.91165 -9.90981 -0.95569 -0.89164 -0.79817 -0.76092 -0.70776 -0.68963 -0.66912 -0.59807 -0.57185 -0.54008 -0.50155 -0.48340 -0.46446 -0.44947 -0.42573 -0.41856 -0.40293 -0.38843 -0.37107 -0.36497 -0.35386 -0.34907 -0.34271 -0.31097 -0.30793 -0.30154 -0.24825 -0.23065 -0.22791 -0.20677 -0.18573 -0.07354 -0.04382 0.01059 0.05466 0.07923 0.08404 0.10178 0.10860 0.11405 0.13094 0.13677 0.14066 0.14373 0.15781 0.16147 0.16843 0.17820 0.18883 0.21071 0.22063 0.23024 0.25002 0.25807 0.26378 0.27059 0.27901 0.29329 0.30163 0.32194 0.32818 0.33979 0.34505 0.35278 0.36328 0.37168 0.38370 0.39144 0.40943 0.41115 0.41664 0.43497 0.44101 0.45333 0.46362 0.47487 0.49079 0.50455 0.51703 0.54498 0.55886 0.59891 0.60234 0.61458 0.63617 0.65932 0.68671 0.71361 0.73887 0.74595 0.76100 0.81024 0.83137 0.86068 0.86928 0.90188 0.92453 0.94320 0.95297 0.97698 0.98972 1.01045 1.02258 1.07412 1.10000 1.11163 1.13109 1.17982 1.20239 1.22930 1.29994 1.31087 1.34667 1.46206 1.48567 1.71049 22.28723 22.49925 22.54645 22.57437 22.59357 22.64733 22.68489 22.69498 22.78224 31.42473 31.48941 41.57434 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 O N N C C C C C C C C C H H H H H H H H H H -0.309792 -0.162182 -0.519344 -0.549938 -0.365452 0.396221 0.093506 0.122788 -0.419918 -0.347800 -0.222750 -0.237300 0.224385 0.238358 0.235123 0.232471 0.235812 0.277751 0.230091 0.233474 0.294679 0.319815 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.309792 -0.162182 0.095150 -0.087195 0.102142 0.396221 0.093506 0.122788 -0.184106 -0.070049 0.007342 -0.003826 0.00000 3.43399346e-01 1.36352143e+00 -1.67204572e-01 1.56814192e+02 -3.43790438e+00 1.21609973e+02 2.65148572e+00 -1.73458436e+00 5.69816100e+01 -10.1973 -0.0008 -0.0006 -0.0004 13.7292 17.6226 88.5892 113.5162 155.3363 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 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 88.5889 113.4833 155.3339 193.9565 212.5254 279.4483 297.0528 345.5821 392.6125 429.6082 450.6814 487.4426 514.1652 576.9610 638.7421 680.2308 685.9222 743.8064 784.4696 791.4431 840.7058 889.4110 895.9095 949.5791 971.9118 1003.4573 1010.3205 1032.7172 1058.6713 1092.0060 1156.1773 1171.8644 1174.9856 1210.9414 1224.0217 1249.4432 1269.2864 1284.4589 1323.2768 1344.0864 1389.0413 1403.8614 1447.2090 1448.7446 1477.9626 1486.1187 1553.4794 1596.7689 1617.1524 1668.6586 2965.0870 2976.2878 3054.0215 3075.1829 3121.4044 3137.6046 3152.8652 3168.1379 3351.9482 3469.1506 4.8581 3.9624 1.2870 3.2154 2.2483 4.2730 2.6709 4.1035 5.3336 3.7388 4.5579 3.5630 4.5398 4.0927 3.6776 4.5729 5.2770 2.4073 1.7440 2.8975 1.8146 1.8470 1.7128 2.7886 1.3986 1.3445 2.1276 2.1851 2.0386 2.3759 1.9633 1.0917 1.3103 1.6725 1.4762 2.4276 1.9585 1.6348 1.4554 1.7307 6.9350 1.9861 2.4738 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