Gaussian 09 GINC-KIMIK2065 CBGUSER 000228813 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 118.0697 0 1 AuxInfo=1/0/N:9,8,4,6,5,7,3,1,2/CRV:1.3,4.3,6.3,9.1/rA:20OO1NCCC3C3CC3HHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s5;s6;s6;s4;s4;s5;s3;s3;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13169.inp" -scrdir="/scratch/" chk=000228813.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 000228813 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 8 8 8 9 9 7 20 7 5 13 14 5 6 10 11 7 12 8 9 15 16 17 18 19 1.3738 0.9949 1.2065 1.4778 1.018 1.0161 1.5406 1.509 1.1148 1.1112 1.537 1.1263 1.4953 1.3353 1.0979 1.097 1.1038 1.0785 1.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 13 5 5 5 6 6 10 3 3 3 4 4 7 4 4 8 1 1 2 6 6 6 15 15 16 6 6 18 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 20 13 14 14 6 10 11 10 11 11 4 7 12 7 12 12 8 9 9 2 5 5 15 16 17 16 17 17 18 19 19 113.0493 111.8435 111.6655 107.8236 113.7119 108.2833 109.9042 109.1156 110.663 104.7439 109.5467 111.6165 108.2769 108.7993 109.9064 108.6797 116.3572 121.1358 122.5041 120.38 109.9654 129.6193 112.3886 112.3113 110.2958 107.0589 106.8121 107.6936 124.0564 123.4311 112.5124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 13 13 13 14 14 14 6 6 6 10 10 10 11 11 11 5 5 10 10 11 11 3 3 4 4 12 12 4 4 4 9 9 9 4 4 8 8 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 2 5 4 7 12 4 7 12 3 7 12 3 7 12 3 7 12 8 9 8 9 8 9 1 2 1 2 1 2 15 16 17 15 16 17 18 19 18 19 -3.6742 178.286 -61.0591 59.5061 179.089 178.0056 -61.4292 58.1537 -177.7347 60.0021 -58.8858 -56.2815 -178.5448 62.5674 57.59 -64.6732 176.4389 51.0069 -129.5858 -69.9815 109.4259 175.2737 -5.319 138.6998 -39.1049 -100.2989 81.8965 19.3551 -158.4495 163.2185 42.4222 -77.7123 -16.18 -136.9763 102.8892 1.6227 -178.4968 -179.007 0.8735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 120 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2851 LenP2D= 10365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.14D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00303 0.00443 0.00682 0.00764 0.01551 0.02073 0.02822 0.03049 0.03126 0.03694 0.03962 0.04700 0.05376 0.05662 0.06037 0.07165 0.07336 0.09348 0.13671 0.14329 0.15940 0.15994 0.16001 0.16009 0.16014 0.16075 0.16250 0.17357 0.18711 0.22415 0.24641 0.25015 0.25515 0.26093 0.27955 0.29475 0.31437 0.32074 0.32385 0.32712 0.33256 0.33864 0.33975 0.34158 0.35562 0.36140 0.36564 0.44776 0.45321 0.48580 0.50224 0.59520 0.93641 RFO step: Lambda=-3.42312389D-07. 1 2 3 0.00177380 0.00000348 0.00000000 0.00000338 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.64949 1.88345 2.36460 2.77880 1.94050 1.93772 2.95199 2.87883 2.09308 2.09171 2.90674 2.08342 2.87003 2.56955 2.08500 2.09284 2.09233 2.07200 2.07176 1.91222 1.96842 1.99059 1.94650 2.00756 1.83623 1.88558 1.92806 1.92177 1.87882 1.90817 1.96480 1.89718 1.89674 1.90850 1.88784 2.03638 2.11425 2.13252 2.13391 1.95521 2.19406 1.94511 1.93874 1.93521 1.89016 1.88002 1.87183 2.12275 2.12286 2.03757 -0.05676 3.08744 -1.12121 0.98863 3.07976 2.91825 -1.25509 0.83604 -3.10337 1.02905 -1.02817 -0.97767 -3.12843 1.09753 1.02540 -1.12536 3.10060 1.07041 -2.08129 -1.00479 2.12669 -3.07772 0.05377 2.36663 -0.77224 -1.80017 1.34414 0.27011 -2.86876 2.99999 0.89057 -1.18906 -0.13138 -2.24080 1.96276 0.02149 -3.11805 -3.13078 0.01287 0.00004 0.00001 0.00009 0.00012 0.00007 0.00007 -0.00010 0.00005 0.00001 -0.00002 0.00010 0.00002 0.00000 -0.00005 -0.00002 0.00005 -0.00001 0.00003 0.00003 0.00001 -0.00006 0.00001 0.00000 0.00017 -0.00007 -0.00001 -0.00004 -0.00009 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00005 0.00002 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00004 0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00004 0.00001 0.00001 0.00004 0.00002 -0.00003 0.00002 -0.00003 0.00005 -0.00007 -0.00014 0.00010 0.00005 0.00006 -0.00027 0.00005 -0.00001 0.00008 0.00032 -0.00018 -0.00006 0.00007 0.00012 0.00009 0.00002 0.00018 0.00020 0.00036 0.00000 -0.00004 0.00011 0.00019 0.00005 -0.00002 -0.00014 0.00008 -0.00019 -0.00015 -0.00002 -0.00005 0.00014 0.00017 -0.00008 -0.00010 -0.00001 0.00011 0.00053 -0.00026 -0.00026 0.00004 -0.00003 0.00024 -0.00014 -0.00001 -0.00010 0.00027 0.00019 -0.00046 -0.00014 0.00002 -0.00049 -0.00043 -0.00058 -0.00061 -0.00055 -0.00070 -0.00001 0.00002 -0.00006 -0.00003 -0.00001 -0.00009 -0.00023 -0.00020 -0.00028 0.00042 0.00008 0.00033 -0.00002 0.00060 0.00025 0.00089 0.00105 0.00079 0.00095 0.00102 0.00119 0.00123 0.00141 0.00140 0.00158 0.00176 0.00175 0.00007 0.00038 -0.00029 0.00002 -0.00001 0.00003 0.00006 0.00026 0.00010 0.00009 -0.00021 0.00016 0.00004 -0.00010 0.00031 0.00017 -0.00002 -0.00014 -0.00010 0.00011 -0.00006 0.00000 0.00001 0.00004 -0.00057 -0.00018 -0.00041 0.00075 -0.00023 0.00012 -0.00023 -0.00050 0.00008 0.00021 -0.00007 0.00018 -0.00017 0.00034 -0.00048 0.00005 -0.00002 -0.00003 -0.00005 -0.00009 0.00014 0.00010 -0.00040 0.00013 0.00009 0.00021 -0.00012 -0.00014 0.00005 0.00009 -0.00055 -0.00044 -0.00005 -0.00017 -0.00069 0.00121 0.00109 0.00057 0.00040 0.00047 0.00096 0.00041 0.00047 0.00096 0.00044 0.00051 0.00099 -0.00039 -0.00013 -0.00044 -0.00017 -0.00007 0.00019 -0.00012 -0.00001 -0.00002 0.00009 0.00002 0.00013 0.00344 0.00353 0.00385 0.00318 0.00326 0.00359 0.00053 -0.00145 0.00081 -0.00117 0.00005 -0.00003 -0.00008 0.00037 0.00015 0.00015 -0.00048 0.00021 0.00003 -0.00002 0.00063 -0.00001 -0.00008 -0.00007 0.00002 0.00020 -0.00003 0.00018 0.00021 0.00039 -0.00057 -0.00022 -0.00030 0.00094 -0.00018 0.00010 -0.00037 -0.00043 -0.00011 0.00007 -0.00009 0.00013 -0.00003 0.00051 -0.00056 -0.00005 -0.00003 0.00007 0.00048 -0.00035 -0.00013 0.00013 -0.00043 0.00036 -0.00005 0.00020 -0.00022 0.00013 0.00024 -0.00037 -0.00068 -0.00041 -0.00054 -0.00059 -0.00127 0.00060 0.00054 -0.00013 0.00039 0.00049 0.00090 0.00037 0.00047 0.00087 0.00021 0.00030 0.00071 0.00003 -0.00005 -0.00011 -0.00019 0.00052 0.00044 0.00076 0.00104 0.00077 0.00104 0.00104 0.00132 0.00467 0.00494 0.00526 0.00476 0.00502 0.00534 0.00061 -0.00107 0.00052 -0.00115 2.64954 1.88342 2.36452 2.77916 1.94065 1.93787 2.95150 2.87904 2.09311 2.09169 2.90737 2.08341 2.86995 2.56948 2.08502 2.09303 2.09230 2.07217 2.07197 1.91261 1.96785 1.99037 1.94620 2.00851 1.83606 1.88569 1.92769 1.92134 1.87872 1.90823 1.96471 1.89731 1.89670 1.90901 1.88727 2.03633 2.11422 2.13259 2.13439 1.95486 2.19393 1.94524 1.93831 1.93557 1.89011 1.88022 1.87161 2.12288 2.12310 2.03720 -0.05745 3.08703 -1.12175 0.98804 3.07849 2.91885 -1.25455 0.83590 -3.10298 1.02954 -1.02727 -0.97730 -3.12797 1.09840 1.02561 -1.12506 3.10131 1.07044 -2.08135 -1.00490 2.12650 -3.07719 0.05421 2.36740 -0.77119 -1.79941 1.34519 0.27115 -2.86744 3.00466 0.89551 -1.18380 -0.12662 -2.23578 1.96810 0.02209 -3.11911 -3.13026 0.01172 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000039 0.009112 0.001774 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.485036e-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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 8 8 8 9 9 7 20 7 5 13 14 5 6 10 11 7 12 8 9 15 16 17 18 19 1.4021 0.9967 1.2513 1.4705 1.0269 1.0254 1.5621 1.5234 1.1076 1.1069 1.5382 1.1025 1.5188 1.3597 1.1033 1.1075 1.1072 1.0965 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 13 5 5 5 6 6 10 3 3 3 4 4 7 4 4 8 1 1 2 6 6 6 15 15 16 6 6 18 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 20 13 14 14 6 10 11 10 11 11 4 7 12 7 12 12 8 9 9 2 5 5 15 16 17 16 17 17 18 19 19 109.5621 112.782 114.0527 111.5264 115.0249 105.2083 108.0359 110.4699 110.1093 107.6487 109.3299 112.5748 108.7002 108.6751 109.3489 108.165 116.6758 121.1373 122.1842 122.2641 112.0255 125.7102 111.4465 111.0813 110.8792 108.2984 107.7172 107.248 121.6248 121.631 116.7442 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 20 20 13 13 13 14 14 14 6 6 6 10 10 10 11 11 11 5 5 10 10 11 11 3 3 4 4 12 12 4 4 4 9 9 9 4 4 8 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 2 5 4 7 12 4 7 12 3 7 12 3 7 12 3 7 12 8 9 8 9 8 9 1 2 1 2 1 2 15 16 17 15 16 17 18 19 18 -3.2524 176.8975 -64.2407 56.6446 176.4571 167.2035 -71.9112 47.9013 -177.8101 58.9604 -58.9098 -56.0164 -179.2459 62.8839 58.751 -64.4785 177.6514 61.3299 -119.2494 -57.5702 121.8505 -176.3402 3.0806 135.5981 -44.2458 -103.1424 77.0137 15.4762 -164.3677 171.8865 51.0258 -68.128 -7.5276 -128.3883 112.4579 1.2311 -178.6509 -179.3805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 118.0697 AuxInfo=1/0/N:9,8,4,6,5,7,3,1,2/CRV:1.3,4.3,6.3,9.1/rA:20OO1NCCC3C3CC3HHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s5;s6;s6;s4;s4;s5;s3;s3;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.240445 0.000000 3.567261 2.982719 0.000000 3.275737 3.234898 2.465942 0.000000 2.385725 2.486588 1.477806 1.540613 0.000000 3.219627 3.806573 3.830494 1.508962 2.553464 0.000000 1.373810 1.206525 2.493948 2.502394 1.536994 2.999952 0.000000 3.214532 4.574109 4.401983 2.552712 3.033767 1.495291 3.525611 0.000000 3.968202 4.244589 4.839945 2.478681 3.646551 1.335340 3.741520 2.482930 0.000000 4.193522 4.228291 2.666533 1.114772 2.166511 2.149745 3.465245 2.894694 3.129413 0.000000 3.814944 3.099382 2.701039 1.111189 2.184918 2.166808 2.781454 3.497379 2.595560 1.762942 0.000000 2.409952 3.310647 2.120501 2.196302 1.126328 2.814911 2.177123 2.700989 4.080599 2.525743 3.118168 0.000000 4.008291 2.814707 1.018048 2.701774 2.083239 4.125592 2.726600 4.973758 4.913860 2.995532 2.500839 2.990170 0.000000 3.649968 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-0.11570 0.21982 0.07891 -0.14312 0.04296 -0.05044 0.07583 0.12927 0.08557 -0.36320 0.76957 -1.07458 -1.45255 -0.23377 0.09733 0.30435 0.25515 -0.53641 -0.33019 0.25563 -0.56065 -0.15568 -0.35027 -0.08170 0.33318 0.04020 0.05009 -0.28192 0.40904 0.19106 -0.01109 0.34814 0.28347 -0.00029 -0.00116 -0.06343 0.03198 0.02726 0.00456 -0.01536 -0.00385 0.00476 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 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13231 0.85943 0.94983 0.87510 1.24977 1.02494 1.19268 0.49105 0.23250 0.41660 1.13245 0.85922 0.97543 0.81982 1.04535 1.25627 1.11100 0.30801 0.39307 0.29750 1.15937 0.83102 0.84206 0.79092 0.96026 1.14143 0.96480 0.19857 0.49756 0.14928 1.17427 0.81412 0.72504 0.68131 0.85987 0.91626 0.90137 0.10801 0.21701 0.18326 1.17436 0.81413 0.73205 0.59059 0.84428 0.80836 0.94107 0.02405 0.06426 0.21319 1.17445 0.81406 0.76260 0.30687 0.84162 0.80970 0.91515 -0.03936 0.02686 -0.21038 1.17465 0.81386 0.81425 0.23028 0.76682 0.90329 0.77882 0.15534 0.11152 0.09941 1.17416 0.81428 0.72210 0.74978 0.93234 0.92981 0.88911 0.24025 0.24353 0.16840 1.17436 0.81419 0.74813 0.61056 0.88098 0.83819 0.93432 0.27968 0.26041 0.23344 0.50460 0.24870 0.51022 0.26796 0.50588 0.22825 0.50516 0.22020 0.50921 0.22295 0.51277 0.25752 0.51310 0.26392 0.50511 0.22588 0.52188 0.24587 0.52167 0.25174 0.47121 0.15385 -0.0480 0.7198 -1.2337 1.4291 -54.0727 -54.8266 -54.2754 -1.8492 -2.3845 -3.4068 0.3189 -0.4350 0.1162 -1.8492 -2.3845 -3.4068 21.4828 37.8283 9.0462 2.5373 -3.4320 -10.0925 4.0512 -2.9259 -6.1590 -9.2714 -892.4104 -415.7346 -303.6993 -42.9021 8.5080 62.4952 -21.5289 12.6103 12.5010 -220.5477 -203.7638 -114.4591 -2.1695 -2.2820 -3.8839 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:9,8,4,6,5,7,3,1,2/CRV:1.3,4.3,6.3,9.1/rA:20OO1NCCC3C3CC3HHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s5;s6;s6;s4;s4;s5;s3;s3;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.324765 0.000000 3.600484 2.987565 0.000000 3.365852 3.195695 2.474515 0.000000 2.439114 2.485675 1.470476 1.562125 0.000000 3.351560 3.792426 3.861698 1.523412 2.602758 0.000000 1.402050 1.251293 2.502977 2.518929 1.538178 3.039657 0.000000 3.563499 4.768142 4.517955 2.589367 3.196292 1.518754 3.743714 0.000000 3.969780 4.074584 4.841648 2.512363 3.647555 1.359750 3.665894 2.521008 0.000000 4.245350 4.167190 2.623492 1.107609 2.138881 2.174341 3.446806 2.851253 3.246268 0.000000 3.871237 2.993644 2.690262 1.106884 2.176263 2.169211 2.767109 3.524752 2.610725 1.787563 0.000000 2.441161 3.317146 2.101754 2.190198 1.102499 2.849364 2.153803 2.873934 4.077505 2.475943 3.087240 0.000000 4.040373 2.777507 1.026868 2.746869 2.094319 4.183877 2.734894 5.110043 4.935271 3.009313 2.527993 2.982610 0.000000 3.755425 3.354666 1.025396 3.395279 2.107805 4.673166 2.865857 5.136439 5.699778 3.520060 3.687848 2.383750 1.696647 0.000000 4.217815 5.517562 5.589480 3.530898 4.231899 2.179298 4.572372 1.103336 2.653169 3.819560 4.335585 3.930357 6.131488 6.213612 0.000000 4.337436 5.444638 4.562565 2.813666 3.465931 2.177873 4.378984 1.107482 3.293324 2.627171 3.816679 3.010601 5.237594 5.164386 1.791968 0.000000 2.832430 4.479316 4.340147 2.935968 2.968477 2.175125 3.331327 1.107215 3.203312 3.318419 3.928045 2.396492 5.042071 4.768144 1.785163 1.783146 0.000000 4.364227 3.861951 4.879065 2.747593 3.895865 2.148173 3.786672 3.528654 1.096453 3.534093 2.377014 4.569173 4.741158 5.788928 3.747565 4.221139 4.146643 0.000000 4.503258 4.913745 5.853297 3.523783 4.574475 2.148133 4.479573 2.766183 1.096329 4.179019 3.705787 4.851942 6.000013 6.666477 2.436994 3.605553 3.460674 1.867091 0.000000 0.996680 2.407342 4.369125 4.139732 3.307236 4.010192 1.973548 4.306557 4.354092 5.102675 4.477367 3.427141 4.658296 4.487405 4.803972 5.182523 3.608464 4.638864 4.776256 0.000000 2.0423384 1.1681727 1.0265621 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2847 LenP2D= 10341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.23D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -439.586920587756 -439.595428887605 -0.008508299849 -439.774083758529 -0.178654870924 -439.712711046756 0.061372711773 -439.841625504002 -0.128914457245 -439.854369289083 -0.012743785081 -439.854571052855 -0.000201763773 -439.854640381972 -0.000069329117 -439.854643206406 -0.000002824434 -439.854650906001 -0.000007699596 -439.854650914535 -0.000000008533 -439.854650983439 -0.000000068905 -439.854650992544 -0.000000009105 -439.854651001353 -0.000000008809 -439.854651001601 -0.000000000249 -439.854651001644 -0.000000000043 -439.854651001636 0.000000000008 -439.854651002 17 4.382037596734e+02 -1.962888047124e+03 6.173993059813e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21052364. IVT= 57566 IEndB= 57566 NGot= 402653184 MDV= 382570663 LenX= 382570663 LenY= 382557678 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.88736517e-02 2.83208761e-01 -4.85356010e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.013383515 0.013002129 -0.026055811 0.040457059 0.014745561 0.056807094 -0.006207924 0.000910376 -0.003030621 -0.003189166 -0.010446797 0.007529647 0.005243434 -0.009247639 -0.006760131 0.006771664 -0.008431238 -0.005797577 -0.028919984 -0.019712183 -0.040884786 -0.005441861 0.005634856 -0.011136193 -0.010271335 0.011051822 0.014681895 0.003891608 0.002805775 -0.004130931 0.001041944 0.002836510 -0.002482355 0.003741710 0.003155145 0.014228643 -0.000298425 -0.000403468 0.011381612 0.007989337 -0.001747032 -0.009592345 -0.003818511 0.002013781 0.001718424 0.001267692 -0.006278400 -0.002327344 0.001552933 -0.000851643 -0.001774967 0.008384644 -0.003806522 0.011142093 -0.010545897 0.006133948 -0.006850752 0.001734591 -0.001364981 0.003334403 0.056807094 0.013682547 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -439.864120989282 -439.864150647854 -0.000029658572 -439.864147116012 0.000003531842 -439.864151087819 -0.000003971807 -439.864125617509 0.000025470310 -439.864125683569 -0.000000066060 -439.864125713091 -0.000000029522 -439.864125761769 -0.000000048678 -439.864125764114 -0.000000002345 -439.864125764199 -0.000000000085 -439.864125764224 -0.000000000025 -439.864125764229 -0.000000000005 -439.864125764 12 4.377498374739e+02 -1.949176442507e+03 6.108731527227e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21051294. IVT= 57566 IEndB= 57566 NGot= 402653184 MDV= 382570663 LenX= 382570663 LenY= 382557678 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= 6328 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 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 -18.814935 -18.769402 -13.986632 -10.034718 -9.953426 -9.914064 -9.904801 -9.887936 -9.884202 -1.018237 -0.938832 -0.821213 -0.735693 -0.669842 -0.619339 -0.605972 -0.537999 -0.480072 -0.469802 -0.435497 -0.423660 -0.410545 -0.399539 -0.393764 -0.369246 -0.361134 -0.348289 -0.327715 -0.322853 -0.309267 -0.297283 -0.278505 -0.239164 -0.216251 -0.193549 -0.055124 -0.019263 0.034451 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2.314595 1.358980 1.549338 1.304712 1.123774 1.138080 1.033028 1.720197 1.394704 1.511550 1.211199 1.163294 1.522947 1.566852 1.298406 1.268506 1.301331 1.528400 1.018321 1.731002 1.585772 1.718879 1.363809 1.321934 1.434964 1.913248 1.755800 1.718489 2.047727 1.682211 2.141772 2.016614 2.276197 1.992306 2.550812 1.891798 2.403395 1.957415 2.959359 2.880469 2.393198 2.050034 2.013338 2.542562 2.388274 2.495043 2.698490 2.907590 2.633412 2.935644 3.088470 3.051654 2.967630 3.046840 2.606825 3.012278 2.864753 2.632871 2.559616 2.674407 2.752981 2.732851 2.599265 2.730347 2.996760 3.395929 4.703168 5.172104 57.411556 57.398707 57.398318 57.386668 57.393656 57.394295 80.072818 105.854560 105.841570 4.377498374739D+02 PT610.600S Sat Jan 6 09:21:26 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C H H H H H H H H H H H -0.424215 -0.198119 -0.535277 -0.580534 -0.206333 0.598429 0.151761 -0.863738 -0.774299 0.246704 0.221813 0.265872 0.274640 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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 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 -18.81493 -18.76940 -13.98663 -10.03472 -9.95343 -9.91406 -9.90480 -9.88794 -9.88420 -1.01824 -0.93883 -0.82121 -0.73569 -0.66984 -0.61934 -0.60597 -0.53800 -0.48007 -0.46980 -0.43550 -0.42366 -0.41054 -0.39954 -0.39376 -0.36925 -0.36113 -0.34829 -0.32771 -0.32285 -0.30927 -0.29728 -0.27851 -0.23916 -0.21625 -0.19355 -0.05512 -0.01926 0.03445 0.06391 0.09423 0.10816 0.11993 0.12558 0.13016 0.14302 0.15072 0.15695 0.17066 0.17437 0.19077 0.19939 0.21016 0.22614 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100 101 102 103 104 105 106 107 108 109 110 111 112 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13238 0.85935 0.95508 0.88833 1.24839 1.01216 1.18012 0.49773 0.22580 0.41938 1.13254 0.85915 0.97796 0.84556 1.02993 1.27133 1.07362 0.33911 0.42346 0.28237 1.15932 0.83114 0.83456 0.77548 0.97753 1.13866 0.95947 0.23045 0.49156 0.15446 1.17430 0.81412 0.72613 0.68369 0.84933 0.91133 0.90608 0.09150 0.20830 0.18573 1.17436 0.81414 0.73356 0.58306 0.83997 0.80799 0.94674 0.03711 0.06487 0.21560 1.17450 0.81410 0.76189 0.34105 0.83145 0.81093 0.89563 -0.03874 0.02471 -0.18034 1.17476 0.81386 0.81634 0.25311 0.73566 0.88649 0.77968 0.16613 0.10732 0.08644 1.17420 0.81431 0.72285 0.74476 0.92019 0.92408 0.88461 0.22711 0.23819 0.17692 1.17443 0.81422 0.74878 0.62559 0.87060 0.83304 0.91625 0.27890 0.24995 0.22798 0.50750 0.25286 0.51164 0.26474 0.51534 0.22439 0.49801 0.21948 0.50160 0.22256 0.51043 0.26300 0.50831 0.27071 0.50691 0.24840 0.51341 0.26032 0.51370 0.26582 0.47246 0.15215 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C H H H H H H H H H H H -0.418717 -0.235053 -0.552633 -0.550522 -0.217394 0.564824 0.180203 -0.827227 -0.739747 0.239639 0.223619 0.260275 0.282514 0.275848 0.226565 0.220980 0.244694 0.226264 0.220476 0.375394 0.00000 1.14412277e-02 1.50488585e-01 -5.70753983e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0291 0.3825 -1.4507 1.5006 -53.0536 -53.8233 -55.6066 -2.1223 -2.3827 -2.2889 1.1075 0.3379 -1.4454 -2.1223 -2.3827 -2.2889 22.4711 33.7998 4.7302 5.7169 -4.5198 -12.9697 3.2113 -6.2598 -6.0001 -8.6214 -914.1370 -414.7759 -308.3402 -50.1795 -4.8899 55.3659 -25.8275 -1.9970 2.1653 -216.5389 -215.0289 -122.9356 -4.2459 -7.8559 -11.0088 0 -439.8641258 5.169E-9 6.728E-5 0.8234164,0.2512127,-1.0746292,-1.577895,-1.7714462,-1.7017733 C01 [X(C6H11N1O2)] 0.0114412 0.1504886 -0.570754 @ 0.000000919 -0.000007945 -0.000051448 0.000060237 0.000018762 0.000068212 -0.000010575 -0.000162677 -0.000038870 0.000218525 0.000125425 -0.000071336 -0.000177196 -0.000180051 0.000061455 -0.000087153 0.000004706 0.000090762 -0.000045477 0.000085058 -0.000003866 -0.000022090 0.000125830 -0.000020528 -0.000050771 -0.000126746 -0.000037028 -0.000002176 -0.000004562 -0.000021207 -0.000045961 0.000033312 -0.000008870 0.000020720 0.000055846 -0.000027976 0.000022550 0.000048070 0.000071120 0.000077226 0.000031813 -0.000007688 0.000022787 -0.000004293 0.000000921 -0.000000433 -0.000058802 0.000007655 0.000012273 -0.000054290 -0.000008036 0.000028729 0.000014416 0.000013246 -0.000011468 0.000043041 -0.000017704 -0.000010664 0.000013088 0.000001186 118.0697 AuxInfo=1/0/N:9,8,4,6,5,7,3,1,2/CRV:1.3,4.3,6.3,9.1/rA:20OO1NCCC3C3CC3HHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s5;s6;s6;s4;s4;s5;s3;s3;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000228813 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 118.0697 0 1 AuxInfo=1/0/N:9,8,4,6,5,7,3,1,2/CRV:1.3,4.3,6.3,9.1/rA:20OO1NCCC3C3CC3HHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s5;s6;s6;s4;s4;s5;s3;s3;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13694.inp" -scrdir="/scratch/" chk=000228813-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 000228813 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000275 0.000075 0.023592 0.006488 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.325686e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 460.6893117268 112 260 112 35 35 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:9,8,4,6,5,7,3,1,2/CRV:1.3,4.3,6.3,9.1/rA:20OO1NCCC3C3CC3HHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s5;s6;s6;s4;s4;s5;s3;s3;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.324765 0.000000 3.600485 2.987565 0.000000 3.365853 3.195695 2.474515 0.000000 2.439114 2.485675 1.470477 1.562126 0.000000 3.351560 3.792426 3.861699 1.523413 2.602759 0.000000 1.402051 1.251293 2.502977 2.518929 1.538178 3.039657 0.000000 3.563499 4.768142 4.517956 2.589367 3.196292 1.518754 3.743714 0.000000 3.969779 4.074584 4.841648 2.512363 3.647554 1.359749 3.665894 2.521008 0.000000 4.245351 4.167191 2.623492 1.107609 2.138881 2.174342 3.446806 2.851253 3.246267 0.000000 3.871238 2.993644 2.690262 1.106884 2.176263 2.169212 2.767109 3.524752 2.610725 1.787563 0.000000 2.441161 3.317146 2.101754 2.190198 1.102498 2.849365 2.153803 2.873934 4.077504 2.475943 3.087239 0.000000 4.040374 2.777508 1.026867 2.746868 2.094319 4.183877 2.734893 5.110043 4.935271 3.009313 2.527992 2.982609 0.000000 3.755426 3.354666 1.025396 3.395279 2.107806 4.673167 2.865857 5.136439 5.699778 3.520060 3.687847 2.383750 1.696647 0.000000 4.217815 5.517561 5.589480 3.530898 4.231899 2.179298 4.572371 1.103336 2.653168 3.819559 4.335585 3.930357 6.131487 6.213612 0.000000 4.337436 5.444638 4.562566 2.813667 3.465931 2.177874 4.378984 1.107482 3.293324 2.627171 3.816679 3.010601 5.237594 5.164386 1.791968 0.000000 2.832429 4.479316 4.340148 2.935969 2.968477 2.175126 3.331327 1.107215 3.203312 3.318419 3.928045 2.396493 5.042071 4.768144 1.785162 1.783146 0.000000 4.364227 3.861951 4.879065 2.747593 3.895864 2.148172 3.786671 3.528653 1.096453 3.534093 2.377015 4.569172 4.741157 5.788927 3.747565 4.221139 4.146643 0.000000 4.503258 4.913746 5.853297 3.523783 4.574475 2.148132 4.479574 2.766183 1.096329 4.179018 3.705788 4.851942 6.000013 6.666477 2.436994 3.605554 3.460674 1.867090 0.000000 0.996679 2.407342 4.369125 4.139732 3.307235 4.010192 1.973548 4.306557 4.354092 5.102675 4.477367 3.427140 4.658296 4.487405 4.803972 5.182523 3.608464 4.638864 4.776257 0.000000 C6H11NO2 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 0 118.0697 AuxInfo=1/0/N:9,8,4,6,5,7,3,1,2/CRV:1.3,4.3,6.3,9.1/rA:20OO1NCCC3C3CC3HHHHHHHHHHH/rB:;;;s3s4;s4;s1s2s5;s6;s6;s4;s4;s5;s3;s3;s8;s8;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; 2.0423382 1.1681727 1.0265620 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= 2926 NPrTT= 14757 LenC2= 2847 LenP2D= 10341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.23D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -439.601657594311 -439.572843813326 0.028813780985 -439.758835688032 -0.185991874706 -439.587547733649 0.171287954383 -439.844592014861 -0.257044281212 -439.863669386657 -0.019077371797 -439.864087195827 -0.000417809170 -439.864142287464 -0.000055091637 -439.864151796706 -0.000009509242 -439.864153629532 -0.000001832826 -439.864130839073 0.000022790459 -439.864130971126 -0.000000132054 -439.864130958558 0.000000012568 -439.864130986636 -0.000000028078 -439.864130993283 -0.000000006647 -439.864130993475 -0.000000000192 -439.864130993492 -0.000000000017 -439.864130993494 -0.000000000002 -439.864130993 18 4.377498054874e+02 -1.949176348652e+03 6.108731004444e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21051482. IVT= 57754 IEndB= 57754 NGot= 402653184 MDV= 382570475 LenX= 382570475 LenY= 382557490 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= 6328 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21049087. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.28D-15 1.59D-09 XBig12= 1.10D+02 5.07D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.28D-15 1.59D-09 XBig12= 2.39D+01 1.88D+00. 60 vectors produced by pass 2 Test12= 4.28D-15 1.59D-09 XBig12= 5.22D-02 3.75D-02. 60 vectors produced by pass 3 Test12= 4.28D-15 1.59D-09 XBig12= 1.52D-05 5.64D-04. 31 vectors produced by pass 4 Test12= 4.28D-15 1.59D-09 XBig12= 1.11D-09 4.71D-06. 3 vectors produced by pass 5 Test12= 4.28D-15 1.59D-09 XBig12= 5.86D-14 3.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 274 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.965 -9.218 75.303 0.651 -5.022 78.426 114.190 -19.113 124.030 -3.232 -17.410 154.329 (Enter /mnt/data/applications/G09/g09/l716.exe) PT447.700S Sat Jan 6 09:23:28 2018 -18.81494 -18.76940 -13.98663 -10.03472 -9.95343 -9.91407 -9.90480 -9.88794 -9.88420 -1.01824 -0.93883 -0.82121 -0.73569 -0.66984 -0.61934 -0.60597 -0.53800 -0.48007 -0.46980 -0.43550 -0.42366 -0.41055 -0.39954 -0.39376 -0.36925 -0.36113 -0.34829 -0.32772 -0.32285 -0.30927 -0.29728 -0.27851 -0.23917 -0.21625 -0.19355 -0.05512 -0.01927 0.03445 0.06391 0.09423 0.10816 0.11992 0.12557 0.13016 0.14301 0.15072 0.15695 0.17067 0.17437 0.19076 0.19939 0.21014 0.22614 0.23183 0.25135 0.26525 0.27562 0.29962 0.31489 0.32192 0.34723 0.35488 0.37104 0.38970 0.40989 0.41751 0.44829 0.46022 0.46497 0.48207 0.50644 0.51343 0.52291 0.57805 0.58612 0.60524 0.63362 0.67788 0.69755 0.74980 0.75693 0.79114 0.81441 0.84084 0.86369 0.90915 0.92734 0.96862 0.97200 0.98652 1.03925 1.04889 1.06986 1.09823 1.14358 1.16824 1.21440 1.22982 1.25855 1.33264 1.43344 1.61062 1.71663 22.34615 22.45060 22.58678 22.62358 22.66430 22.70429 31.47210 41.45108 41.53521 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 O O N C C C C C C H H H H H H H H H H H -0.418702 -0.235034 -0.552622 -0.550443 -0.217448 0.564788 0.180170 -0.827222 -0.739704 0.239640 0.223593 0.260273 0.282506 0.275849 0.226562 0.220978 0.244691 0.226259 0.220465 0.375403 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N C C C C C C -0.043299 -0.235034 0.005733 -0.087211 0.042826 0.564788 0.180170 -0.134991 -0.292980 0.00000 -4.25526918e-03 -1.73022672e-01 -5.64413284e-01 7.79646497e+01 -9.21845521e+00 7.53033917e+01 6.51107264e-01 -5.02151262e+00 7.84258469e+01 -15.4084 -0.0008 -0.0004 0.0009 5.3603 10.4345 50.9651 51.7519 74.2815 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 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 50.8163 51.5421 74.2452 137.0690 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