Gaussian 09 GINC-KIMIK2033 CBGUSER 000280065 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 196.11859999999996 0 1 AuxInfo=1/0/N:14,15,10,7,12,13,8,6,11,9,5,4,3,2,1/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:25O1O1O1NNC3CC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s4s6;s6;s1s4s8;s8;s2s5s6;s5s10;s3s4;s12;s13;s7;s7;s10;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16907.inp" -scrdir="/scratch/" chk=000280065.chk nprocshared=4 mem=7GB #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 000280065 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 12 13 14 14 14 15 15 15 9 11 13 7 9 13 11 12 19 7 8 11 16 17 9 10 12 18 14 15 20 21 22 23 24 25 1.2061 1.2143 1.2109 1.5105 1.4321 1.437 1.4503 1.3981 1.0255 1.5027 1.3749 1.4456 1.1127 1.1127 1.5093 1.4113 1.3813 1.0876 1.4901 1.4886 1.1019 1.1019 1.1026 1.1005 1.1041 1.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 7 7 9 11 11 12 7 7 8 4 4 4 6 6 16 6 6 9 1 1 4 8 8 12 2 2 5 5 5 10 3 3 4 12 12 12 20 20 21 13 13 13 23 23 24 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 13 13 12 19 19 8 11 11 6 16 17 16 17 17 9 10 10 4 8 8 12 18 18 5 6 6 10 14 14 4 15 15 20 21 22 21 22 22 23 24 25 24 25 25 111.4132 119.9422 128.6447 124.1707 116.3359 119.4934 111.6982 126.4161 121.8856 102.2017 110.5363 110.5364 113.0205 113.0211 107.5057 109.3821 123.0147 127.6033 124.7948 129.9003 105.3048 117.767 120.0392 122.1938 116.6169 130.4296 112.9534 120.2086 116.6098 123.1816 117.7363 126.1957 116.0679 112.1873 112.1866 112.0052 107.4362 106.3149 106.3151 111.0194 112.2514 112.249 108.088 108.0877 104.8374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D58 D59 D60 9 9 9 13 13 13 7 7 13 13 7 7 9 9 12 12 19 19 11 11 19 19 8 8 8 11 11 11 7 7 11 11 7 7 8 8 6 6 10 10 6 6 9 9 8 8 18 18 5 5 5 10 10 10 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 7 7 7 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 6 16 17 6 16 17 1 8 1 8 3 15 3 15 2 6 2 6 10 14 10 14 4 16 17 4 16 17 9 10 9 10 2 5 2 5 1 4 1 4 12 18 12 18 5 14 5 14 20 21 22 20 21 22 23 24 25 23 24 25 0.0002 -120.5475 120.5485 179.9981 59.4505 -59.4535 179.997 -0.0004 -0.0007 -179.9982 -0.0207 -179.9817 179.9769 0.0158 -179.9881 -0.0099 0.013 179.9912 0.0038 -179.9968 -179.9973 0.0021 0.0002 118.806 -118.806 -179.9988 -61.193 61.195 -0.0005 179.9983 179.9986 -0.0026 -0.0176 -179.9919 179.9835 0.0091 -179.9967 0.0006 0.0046 -179.9981 -0.0042 -179.999 179.9943 -0.0005 0.0036 -179.9957 179.9983 -0.001 60.5189 -60.5322 179.9935 -119.4817 119.4671 -0.0072 0.015 -121.0885 121.1163 179.9723 58.8688 -58.9264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 150 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5570 LenP2D= 19069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 8.32D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00539 0.00828 0.00897 0.00917 0.00978 0.01028 0.01202 0.01223 0.01322 0.01378 0.01424 0.01472 0.01601 0.01696 0.02022 0.02150 0.05029 0.07015 0.07236 0.07355 0.07415 0.07561 0.08359 0.09231 0.15123 0.15320 0.16000 0.16000 0.16000 0.16007 0.16040 0.16085 0.19202 0.23441 0.23588 0.23946 0.24878 0.25000 0.25000 0.25000 0.25340 0.27042 0.29598 0.30138 0.31424 0.32294 0.32320 0.32410 0.32922 0.33227 0.33297 0.33405 0.33478 0.33529 0.33604 0.33789 0.35095 0.36113 0.37732 0.39140 0.42267 0.43583 0.44029 0.47019 0.47913 0.48180 0.80108 0.98886 1.00094 RFO step: Lambda=-1.25299020D-06. 1 2 3 0.00134335 0.00000205 0.00000000 0.00000114 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 D58 D59 D60 2.37825 2.40001 2.38397 2.81490 2.70706 2.69022 2.71577 2.63258 1.93986 2.84344 2.62519 2.73964 2.08835 2.08835 2.82539 2.69704 2.63043 2.06144 2.85388 2.86172 2.09085 2.09085 2.07969 2.07850 2.08549 2.08550 1.95650 2.08144 2.24525 2.22103 1.98300 2.07916 1.94065 2.21626 2.12627 1.78416 1.93262 1.93259 1.97808 1.97804 1.85959 1.90542 2.15099 2.22677 2.21813 2.22701 1.83804 2.04479 2.11843 2.11996 2.10454 2.23021 1.94844 2.07485 2.03756 2.17078 2.06813 2.15825 2.05680 1.94350 1.94350 1.92682 1.87934 1.88416 1.88416 1.88454 1.94098 1.94100 1.92573 1.92572 1.84638 0.00036 -2.11188 2.11254 -3.14121 1.02974 -1.02903 -3.14107 -0.00044 0.00050 3.14112 0.00036 3.14133 -3.14121 -0.00024 3.14152 0.00008 -0.00010 -3.14154 -0.00004 3.14155 3.14158 -0.00001 -0.00013 2.08038 -2.08059 3.14141 -1.06126 1.06095 -0.00013 3.14154 3.14151 -0.00001 0.00017 -3.14159 -3.14148 -0.00005 3.14097 0.00035 -0.00070 -3.14132 0.00005 3.14157 -3.14145 0.00007 -0.00003 3.14156 -3.14155 0.00004 1.04882 -1.04899 3.14151 -2.09276 2.09261 -0.00007 -0.00037 -2.11548 2.11474 -3.14130 1.02678 -1.02620 -0.00061 -0.00015 -0.00021 0.00011 0.00015 -0.00011 -0.00011 0.00017 -0.00003 -0.00012 -0.00001 0.00012 -0.00002 -0.00003 0.00009 0.00001 -0.00009 0.00002 -0.00018 -0.00007 0.00003 0.00003 0.00003 0.00004 0.00003 0.00002 -0.00002 -0.00006 0.00007 -0.00011 0.00011 0.00000 0.00005 -0.00005 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00003 -0.00008 0.00005 0.00002 0.00006 -0.00008 0.00009 -0.00009 0.00000 0.00005 -0.00013 0.00008 0.00002 -0.00006 0.00004 -0.00008 -0.00007 0.00015 0.00004 0.00005 0.00001 -0.00003 -0.00004 -0.00004 0.00001 0.00011 0.00009 -0.00006 -0.00005 -0.00009 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00005 -0.00001 -0.00001 0.00006 -0.00007 -0.00010 -0.00006 0.00007 -0.00003 -0.00002 0.00004 -0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00007 0.00000 -0.00002 -0.00008 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00005 0.00013 -0.00017 -0.00006 0.00006 0.00000 0.00005 0.00001 -0.00006 -0.00007 0.00000 0.00000 0.00004 0.00003 0.00000 -0.00003 0.00000 0.00004 -0.00012 0.00011 0.00001 0.00003 -0.00004 0.00000 -0.00001 -0.00008 0.00008 0.00000 0.00002 -0.00002 0.00018 -0.00005 -0.00013 0.00003 0.00003 0.00007 0.00000 -0.00006 -0.00006 -0.00001 0.00004 0.00005 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00002 0.00003 0.00003 0.00003 0.00004 -0.00003 0.00004 -0.00004 0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00002 -0.00001 -0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00005 0.00003 -0.00005 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00001 -0.00004 0.00003 0.00004 0.00002 -0.00072 -0.00024 -0.00029 0.00045 0.00037 -0.00032 -0.00026 0.00042 -0.00009 -0.00043 -0.00005 0.00033 -0.00006 -0.00007 0.00032 0.00000 -0.00024 0.00005 -0.00059 -0.00030 0.00009 0.00009 0.00010 0.00010 0.00010 0.00008 0.00002 -0.00017 0.00015 -0.00051 0.00062 -0.00011 0.00018 -0.00018 0.00000 -0.00002 -0.00029 -0.00017 0.00006 0.00022 0.00017 0.00013 -0.00037 0.00025 -0.00005 0.00035 -0.00029 0.00038 -0.00049 0.00011 0.00017 -0.00055 0.00038 0.00012 -0.00027 0.00015 -0.00020 -0.00025 0.00045 0.00035 0.00036 0.00003 -0.00003 -0.00038 -0.00038 0.00004 0.00075 0.00062 -0.00046 -0.00043 -0.00052 -0.00151 -0.00144 -0.00135 -0.00158 -0.00150 -0.00142 -0.00211 0.00188 -0.00204 0.00195 -0.00123 0.00097 -0.00130 0.00089 0.00009 -0.00018 0.00017 -0.00010 0.00012 0.00006 0.00004 -0.00002 0.00052 0.00019 0.00063 0.00072 0.00040 0.00084 0.00059 0.00029 0.00040 0.00010 -0.00045 -0.00016 -0.00023 0.00006 0.00252 -0.00149 0.00284 -0.00118 -0.00017 0.00006 -0.00052 -0.00029 0.00006 0.00012 -0.00017 -0.00011 0.00026 -0.00018 0.00004 0.00020 -0.00024 -0.00002 0.00113 0.00122 0.00099 -0.00120 -0.00111 -0.00133 -0.00077 -0.00025 -0.00030 0.00051 0.00030 -0.00043 -0.00032 0.00049 -0.00013 -0.00045 -0.00001 0.00031 -0.00005 -0.00005 0.00030 -0.00001 -0.00030 0.00004 -0.00061 -0.00038 0.00008 0.00008 0.00010 0.00009 0.00011 0.00009 0.00007 -0.00004 -0.00002 -0.00057 0.00068 -0.00011 0.00023 -0.00017 -0.00006 -0.00010 -0.00029 -0.00017 0.00010 0.00025 0.00017 0.00009 -0.00037 0.00028 -0.00017 0.00045 -0.00029 0.00042 -0.00053 0.00012 0.00016 -0.00062 0.00047 0.00012 -0.00024 0.00012 -0.00002 -0.00031 0.00033 0.00038 0.00038 0.00009 -0.00003 -0.00044 -0.00044 0.00002 0.00079 0.00067 -0.00049 -0.00046 -0.00055 -0.00149 -0.00141 -0.00133 -0.00155 -0.00147 -0.00139 -0.00207 0.00184 -0.00200 0.00192 -0.00120 0.00095 -0.00127 0.00087 0.00008 -0.00017 0.00016 -0.00009 0.00011 0.00006 0.00003 -0.00002 0.00051 0.00016 0.00065 0.00071 0.00036 0.00085 0.00058 0.00029 0.00039 0.00010 -0.00043 -0.00016 -0.00021 0.00006 0.00248 -0.00147 0.00278 -0.00116 -0.00016 0.00006 -0.00051 -0.00028 0.00006 0.00012 -0.00017 -0.00011 0.00028 -0.00020 0.00004 0.00022 -0.00026 -0.00002 0.00110 0.00120 0.00096 -0.00117 -0.00107 -0.00131 2.37748 2.39976 2.38367 2.81541 2.70735 2.68980 2.71545 2.63307 1.93974 2.84299 2.62518 2.73995 2.08830 2.08829 2.82569 2.69703 2.63013 2.06149 2.85327 2.86133 2.09093 2.09093 2.07979 2.07859 2.08560 2.08559 1.95657 2.08140 2.24522 2.22046 1.98367 2.07905 1.94088 2.21610 2.12621 1.78406 1.93233 1.93242 1.97818 1.97830 1.85976 1.90551 2.15062 2.22705 2.21796 2.22747 1.83775 2.04521 2.11790 2.12008 2.10470 2.22958 1.94891 2.07497 2.03732 2.17090 2.06811 2.15794 2.05713 1.94388 1.94388 1.92691 1.87932 1.88372 1.88372 1.88456 1.94177 1.94167 1.92525 1.92526 1.84583 -0.00112 -2.11329 2.11121 3.14043 1.02826 -1.03042 3.14004 0.00140 -0.00151 -3.14015 -0.00084 -3.14091 3.14070 0.00063 -3.14158 -0.00009 0.00006 3.14155 0.00007 -3.14157 -3.14157 -0.00003 0.00038 2.08054 -2.07994 -3.14106 -1.06090 1.06181 0.00045 -3.14136 -3.14129 0.00009 -0.00027 3.14143 3.14149 0.00001 -3.13974 -0.00112 0.00208 3.14070 -0.00011 -3.14155 3.14123 -0.00021 0.00003 -3.14151 3.14147 -0.00007 1.04910 -1.04919 3.14155 -2.09254 2.09235 -0.00009 0.00073 -2.11427 2.11570 3.14072 1.02571 -1.02751 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000609 0.000078 0.006418 0.001343 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.280399e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 12 13 14 14 14 15 15 15 9 11 13 7 9 13 11 12 19 7 8 11 16 17 9 10 12 18 14 15 20 21 22 23 24 25 1.2585 1.27 1.2615 1.4896 1.4325 1.4236 1.4371 1.3931 1.0265 1.5047 1.3892 1.4498 1.1051 1.1051 1.4951 1.4272 1.392 1.0909 1.5102 1.5144 1.1064 1.1064 1.1005 1.0999 1.1036 1.1036 -DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 7 7 9 11 11 12 7 7 8 4 4 4 6 6 16 6 6 9 1 1 4 8 8 12 2 2 5 5 5 10 3 3 4 12 12 12 20 20 21 13 13 13 23 23 24 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 13 13 12 19 19 8 11 11 6 16 17 16 17 17 9 10 10 4 8 8 12 18 18 5 6 6 10 14 14 4 15 15 20 21 22 21 22 22 23 24 25 24 25 25 112.0992 119.2576 128.6432 127.2554 113.6173 119.1274 111.1912 126.9826 121.8262 102.225 110.731 110.7293 113.3358 113.3336 106.5469 109.1726 123.2427 127.5847 127.0894 127.5985 105.312 117.158 121.3771 121.4649 120.5811 127.7813 111.6375 118.8802 116.7435 124.3763 118.4952 123.6587 117.8461 111.3544 111.3541 110.3986 107.6784 107.9544 107.9544 107.9762 111.2098 111.2113 110.3365 110.3356 105.7901 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 D58 D59 9 9 9 13 13 13 7 7 13 13 7 7 9 9 12 12 19 19 11 11 19 19 8 8 8 11 11 11 7 7 11 11 7 7 8 8 6 6 10 10 6 6 9 9 8 8 18 18 5 5 5 10 10 10 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 7 7 7 7 7 7 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 6 16 17 6 16 17 1 8 1 8 3 15 3 15 2 6 2 6 10 14 10 14 4 16 17 4 16 17 9 10 9 10 2 5 2 5 1 4 1 4 12 18 12 18 5 14 5 14 20 21 22 20 21 22 23 24 25 23 24 0.0208 -121.0016 121.0398 180.022 58.9996 -58.959 180.0297 -0.0255 0.0284 -180.0268 0.0205 -180.0152 180.0219 -0.0138 -180.004 0.0048 -0.0057 180.003 -0.0026 -180.0022 -180.0008 -0.0004 -0.0075 119.1972 -119.2091 -180.0103 -60.8056 60.7881 -0.0076 -180.0032 -180.0049 -0.0006 0.0096 180.0 180.0065 -0.0031 -180.0356 0.02 -0.0401 180.0155 0.0031 -180.0011 180.0082 0.0041 -0.0016 -180.002 180.0026 0.0022 60.0932 -60.1026 179.9955 -119.9064 119.8979 -0.0041 -0.021 -121.2078 121.1656 180.0167 58.8299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:14,15,10,7,12,13,8,6,11,9,5,4,3,2,1/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:25O1O1O1NNC3CC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s4s6;s6;s1s4s8;s8;s2s5s6;s5s10;s3s4;s12;s13;s7;s7;s10;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.940436 0.000000 4.207913 5.755462 0.000000 2.340249 4.515182 2.269618 0.000000 5.172105 2.270693 6.599321 4.693856 0.000000 3.527236 2.416803 4.191636 2.345075 2.414180 0.000000 3.589250 3.138101 2.764746 1.510529 3.860651 1.502721 0.000000 2.463289 3.623933 4.567284 2.338772 2.742555 1.374878 2.382474 0.000000 1.206075 4.771239 3.630165 1.432100 4.239852 2.354885 2.431493 1.509273 0.000000 3.149954 4.114347 5.966253 3.714928 2.409604 2.448730 3.733784 1.411252 2.620859 0.000000 4.863480 1.214314 5.394032 3.761781 1.450319 1.445555 2.631903 2.465680 3.740956 2.907717 0.000000 4.505277 3.571348 6.841911 4.691533 1.398108 2.804747 4.292877 2.390830 3.834273 1.381330 2.517119 0.000000 3.020638 5.690290 1.210915 1.437049 6.108281 3.720885 2.552199 3.753424 2.585810 5.095547 5.085712 6.123505 0.000000 5.619890 4.723045 8.310316 6.125154 2.457896 4.292446 5.782893 3.791607 5.141051 2.526130 3.834971 1.490067 7.545031 0.000000 2.803139 6.983615 2.410630 2.482140 7.067675 4.803711 3.885412 4.446901 2.993508 5.606448 6.236335 6.819017 1.488576 8.131232 0.000000 4.281552 3.253495 2.777043 2.167695 4.313946 2.191783 1.112662 3.150392 3.185848 4.434810 3.011878 4.884169 2.858648 6.348974 4.244966 0.000000 4.281581 3.253368 2.777334 2.167697 4.313882 2.191789 1.112662 3.150397 3.185856 4.434802 3.011898 4.884118 2.858671 6.348897 4.245162 1.794666 0.000000 2.981871 5.201993 6.476024 4.211614 3.410214 3.420930 4.549385 2.170571 2.887872 1.087649 3.994830 2.166094 5.473134 2.795470 5.704295 5.267230 5.267219 0.000000 6.192868 2.454976 7.475508 5.664103 1.025536 3.340576 4.712610 3.768090 5.264002 3.332071 2.115379 2.101958 7.060301 2.607741 8.068014 5.070317 5.070216 4.253348 0.000000 6.317161 4.920322 8.854100 6.719310 2.785896 4.797028 6.279141 4.433526 5.803067 3.259690 4.175125 2.162039 8.138401 1.101855 8.773161 6.682505 6.916832 3.560156 2.681331 0.000000 6.316973 4.920359 8.854041 6.719164 2.785979 4.796991 6.279061 4.433428 5.802904 3.259602 4.175214 2.162031 8.138239 1.101855 8.773044 6.916871 6.682331 3.560006 2.681463 1.776444 0.000000 5.454258 5.663850 8.628006 6.376695 3.400160 4.856268 6.286431 4.064135 5.212102 2.662547 4.669570 2.160345 7.744785 1.102560 8.135266 6.906383 6.906347 2.475194 3.686181 1.764163 1.764165 0.000000 3.878397 7.830531 2.598881 3.420204 8.086109 5.765279 4.693894 5.514656 4.083532 6.701203 7.173547 7.896913 2.145238 9.224291 1.100471 4.925383 4.925731 6.801790 9.072842 9.856910 9.856866 9.235668 0.000000 2.530148 7.205749 3.147119 2.790876 7.074967 4.946343 4.228010 4.409531 2.951239 5.436075 6.374106 6.698032 2.163280 7.934841 1.104149 4.484961 4.822547 5.415308 8.084649 8.501544 8.682318 7.855341 1.784572 0.000000 2.530675 7.206268 3.147223 2.791246 7.075613 4.946929 4.228432 4.410171 2.951796 5.436754 6.374731 6.698703 2.163250 7.935508 1.104148 4.822750 4.485475 5.415965 8.085280 8.683103 8.502054 7.856026 1.784567 1.750051 0.000000 1.2331283 0.3835373 0.2941669 -10.02779 -10.02181 -10.01918 -9.98716 -9.96104 -9.94683 -9.94058 -9.92687 -9.92494 -9.89922 -1.00892 -0.99434 -0.98999 -0.89439 -0.88096 -0.78083 -0.73992 -0.70050 -0.67740 -0.65384 -0.62591 -0.58295 -0.55967 -0.51097 -0.49276 -0.47365 -0.45886 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76716 -18.75856 -18.74543 -14.06540 -14.05368 -10.02779 -10.02181 -10.01918 -9.98716 -9.96104 -9.94683 -9.94058 -9.92687 -9.92494 -9.89922 -1.00892 -0.99434 -0.98999 -0.89439 -0.88096 -0.78083 -0.73992 -0.70050 -0.67740 -0.65384 -0.62591 -0.58295 -0.55967 -0.51097 -0.49276 -0.47365 -0.45886 -0.45472 -0.43166 -0.42525 -0.41095 -0.40244 -0.40025 -0.38437 -0.38346 -0.38157 -0.37915 -0.37077 -0.36331 -0.35099 -0.34805 -0.32975 -0.31446 -0.28456 -0.24552 -0.24403 -0.22684 -0.22057 -0.20880 -0.10852 -0.05757 -0.03031 0.00202 0.03828 0.07015 0.07387 0.08522 0.09549 0.10042 0.11147 0.11947 0.12307 0.13589 0.14739 0.15058 0.15404 0.16160 0.17021 0.17383 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1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13242 0.85923 0.97222 0.83748 1.29418 1.10586 1.01768 0.38039 0.22348 0.35902 1.13241 0.85927 0.96842 0.83887 1.30132 1.07257 1.04612 0.43016 0.19742 0.36953 1.13245 0.85923 0.97365 0.83922 1.29275 1.12187 0.99557 0.39514 0.22888 0.35719 1.15933 0.83091 0.83149 0.71896 0.96707 0.95083 1.13323 0.12039 0.09061 0.44434 1.15925 0.83100 0.83389 0.76261 0.99051 0.98104 1.11990 0.21214 0.07746 0.46112 1.17425 0.81381 0.74710 0.45701 0.90142 0.92648 0.80363 -0.03293 -0.15378 0.21970 1.17429 0.81419 0.73161 0.68021 0.83037 0.83962 0.97384 0.09129 0.07420 0.25257 1.17435 0.81375 0.75593 0.46252 0.91624 0.93442 0.76697 -0.03140 -0.16686 0.22220 1.17449 0.81375 0.79174 0.22881 0.90649 0.85942 0.74766 0.13573 0.08687 0.16041 1.17422 0.81406 0.74082 0.54853 0.89578 0.95272 0.82671 0.01664 0.23254 0.24955 1.17443 0.81390 0.78812 0.18595 0.87978 0.87291 0.78289 0.19302 0.10478 0.16291 1.17444 0.81408 0.77105 0.28896 0.95821 0.82205 0.76668 -0.05726 -0.12273 0.18502 1.17455 0.81410 0.80122 0.21420 0.84261 0.92656 0.72294 0.07609 0.03171 0.14617 1.17414 0.81433 0.72277 0.72313 0.88916 0.93205 0.93598 0.16203 0.24314 0.21625 1.17414 0.81429 0.72682 0.71441 0.92781 0.89498 0.93742 0.20810 0.14332 0.22409 0.50138 0.22558 0.50138 0.22558 0.51133 0.21426 0.48793 0.17704 0.50699 0.24585 0.50698 0.24585 0.50779 0.23392 0.50644 0.24311 0.50061 0.23778 0.50062 0.23781 -4.6363 3.2924 -0.0007 5.6864 -72.9427 -102.5589 -85.2614 -2.3824 0.0010 0.0019 13.9783 -15.6379 1.6596 -2.3824 0.0010 0.0019 -106.2285 22.6410 0.0962 -3.3835 53.9997 0.0142 6.9682 -5.3580 0.0346 0.0075 -3109.2397 -1213.2978 -101.5792 144.8153 0.0042 -124.8144 0.0910 -0.0175 0.0768 -806.0889 -580.5373 -188.7705 0.0227 0.0122 0.5859 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:14,15,10,7,12,13,8,6,11,9,5,4,3,2,1/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:25O1O1O1NNC3CC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s4s6;s6;s1s4s8;s8;s2s5s6;s5s10;s3s4;s12;s13;s7;s7;s10;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.008400 0.000000 4.323788 5.719865 0.000000 2.410477 4.505830 2.309064 0.000000 5.148762 2.352755 6.581109 4.649732 0.000000 3.567472 2.443528 4.199609 2.330694 2.388223 0.000000 3.640952 3.139279 2.760087 1.489579 3.842253 1.504684 0.000000 2.472928 3.678913 4.593877 2.327812 2.716710 1.389191 2.388541 0.000000 1.258517 4.793392 3.672693 1.432512 4.198952 2.351495 2.424148 1.495134 0.000000 3.136348 4.202703 6.009866 3.720565 2.398216 2.478010 3.757147 1.427212 2.622098 0.000000 4.897785 1.270030 5.398930 3.752409 1.437123 1.449756 2.643943 2.481084 3.739695 2.936339 0.000000 4.504017 3.662614 6.875736 4.693292 1.393102 2.825145 4.313367 2.405843 3.836686 1.391966 2.535749 0.000000 3.082363 5.652579 1.261543 1.423605 6.050739 3.691589 2.513624 3.728435 2.574051 5.086876 5.061259 6.111930 0.000000 5.647743 4.813853 8.371395 6.156837 2.472842 4.330548 5.822882 3.836574 5.180119 2.567523 3.856437 1.510210 7.564779 0.000000 2.893490 7.001474 2.449990 2.516725 7.062630 4.827030 3.890462 4.472770 3.033514 5.646887 6.263348 6.861147 1.514355 8.211095 0.000000 4.333196 3.241194 2.750442 2.146045 4.302152 2.191504 1.105105 3.156846 3.177723 4.460248 3.024272 4.907693 2.815497 6.389818 4.239008 0.000000 4.333188 3.241058 2.749637 2.146024 4.302068 2.191479 1.105106 3.156900 3.177953 4.460261 3.024136 4.907655 2.815194 6.389778 4.238652 1.771481 0.000000 2.974063 5.293545 6.547496 4.242644 3.400428 3.461362 4.587270 2.201860 2.918155 1.090868 4.027055 2.170888 5.491629 2.831761 5.771634 5.306207 5.306259 0.000000 6.171263 2.499192 7.441064 5.612861 1.026531 3.303647 4.681442 3.743048 5.222794 3.324927 2.073917 2.094438 6.994181 2.611760 8.057866 5.043454 5.043351 4.247808 0.000000 6.340022 4.983523 8.892621 6.733321 2.789767 4.813890 6.297959 4.464386 5.829561 3.293487 4.172433 2.172975 8.140469 1.106429 8.839632 6.702376 6.934397 3.596762 2.674302 0.000000 6.339858 4.983611 8.892312 6.733243 2.789828 4.813901 6.297958 4.464371 5.829579 3.293438 4.172462 2.172972 8.140275 1.106429 8.839325 6.934476 6.702326 3.596698 2.674416 1.786582 0.000000 5.465740 5.745492 8.688820 6.402860 3.395908 4.884197 6.316359 4.096107 5.245202 2.682305 4.681267 2.156497 7.761161 1.100522 8.212534 6.937449 6.937455 2.495111 3.680992 1.784948 1.784948 0.000000 3.980422 7.781036 2.553014 3.414243 8.044721 5.744151 4.641831 5.517380 4.109253 6.729623 7.151628 7.917843 2.128648 9.289164 1.099894 4.854029 4.853488 6.871523 9.021851 9.904980 9.904580 9.309456 0.000000 2.615887 7.232263 3.179227 2.819835 7.074204 4.971978 4.231299 4.438555 2.993990 5.480772 6.403836 6.745419 2.172658 8.023352 1.103594 4.478551 4.813877 5.488737 8.080877 8.578509 8.759609 7.942874 1.808696 0.000000 2.615382 7.231694 3.179033 2.819633 7.073447 4.971439 4.231026 4.437956 2.993730 5.480029 6.403189 6.744617 2.172680 8.022488 1.103597 4.813948 4.478101 5.488011 8.080094 8.759021 8.577327 7.942032 1.808689 1.760305 0.000000 1.1967713 0.3830415 0.2917611 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= 165 165 165 165 165 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5565 LenP2D= 19031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 8.61D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -721.000231410782 -721.082483948370 -0.082252537588 -721.244245238451 -0.161761290081 -718.484604862177 2.759640376273 -721.066828733131 -2.582223870954 -721.332017589769 -0.265188856638 -721.275454868192 0.056562721577 -721.371680896910 -0.096226028718 -721.379818029080 -0.008137132170 -721.380637030495 -0.000819001416 -721.380680592569 -0.000043562073 -721.380685502117 -0.000004909548 -721.380819918756 -0.000134416639 -721.380819028347 0.000000890409 -721.380820256449 -0.000001228101 -721.380820239725 0.000000016724 -721.380820269308 -0.000000029583 -721.380820270966 -0.000000001658 -721.380820271064 -0.000000000098 -721.380820271067 -0.000000000003 -721.380820271101 -0.000000000035 -721.380820271 21 7.187206605106e+02 -3.608515227441e+03 1.206699344925e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.82404626e+00 1.29531788e+00 -2.76027359e-04 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.017750987 0.075817676 -0.000013453 0.000892423 -0.082235835 0.000019387 0.033879963 -0.064049397 -0.000004157 -0.012289702 -0.012212159 -0.000022781 0.014585209 0.024093019 0.000011340 0.003684966 -0.007019618 0.000015919 0.010296629 0.001770759 0.000000046 0.012389531 0.004609216 0.000000576 -0.020997717 -0.068584890 0.000008489 0.001971080 0.008046536 -0.000004726 -0.012149694 0.059941775 -0.000048293 -0.007478097 -0.007196320 0.000005217 -0.040578433 0.047968900 0.000064699 -0.011018456 0.010059803 -0.000001565 0.013656838 0.018044967 -0.000027229 0.000010879 0.001974462 -0.004440095 0.000010073 0.001975504 0.004439092 -0.002604088 0.002651482 0.000000934 0.002270336 -0.002340216 0.000000421 -0.001564168 -0.002553357 0.002563304 -0.001564458 -0.002553232 -0.002563448 0.002927307 -0.000932204 -0.000000270 -0.000160000 -0.005089350 -0.000001642 -0.001963187 -0.001099074 -0.000047318 -0.001958222 -0.001088445 0.000045553 0.082235835 0.021105948 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -721.396065798123 -721.396098151524 -0.000032353401 -721.396088886652 0.000009264872 -721.396099069113 -0.000010182461 -721.396099404952 -0.000000335839 -721.396099432952 -0.000000028001 -721.396099443986 -0.000000011033 -721.396099444217 -0.000000000231 -721.396099444249 -0.000000000033 -721.396099444249 0.000000000000 -721.396099444 10 7.180925535374e+02 -3.594883122426e+03 1.200195955122e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.769801 -18.758963 -18.747146 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13253 0.85914 0.97653 0.86098 1.30019 1.05986 1.01300 0.40718 0.23559 0.37178 1.13253 0.85917 0.97326 0.86258 1.30247 1.02297 1.04792 0.44701 0.21585 0.38660 1.13254 0.85916 0.97625 0.86560 1.28227 1.09671 0.99126 0.40966 0.25068 0.37194 1.15930 0.83093 0.83187 0.70546 0.97390 0.95703 1.13104 0.10961 0.07880 0.43518 1.15923 0.83103 0.83342 0.75518 0.99624 0.98473 1.11789 0.21191 0.05830 0.45569 1.17429 0.81381 0.74896 0.46671 0.90424 0.92094 0.78941 -0.04262 -0.15930 0.21687 1.17426 0.81418 0.73361 0.67016 0.83360 0.84317 0.98240 0.09493 0.06870 0.25474 1.17436 0.81378 0.75567 0.46951 0.91396 0.92864 0.76834 -0.04095 -0.16663 0.22611 1.17454 0.81378 0.78976 0.26171 0.89750 0.84723 0.74039 0.13821 0.07291 0.17107 1.17425 0.81408 0.74173 0.55899 0.88807 0.95100 0.81733 0.01443 0.22331 0.24687 1.17448 0.81395 0.78405 0.22873 0.87104 0.86179 0.77510 0.21415 0.08687 0.17521 1.17446 0.81410 0.77062 0.30620 0.95338 0.81498 0.76740 -0.06260 -0.10440 0.18812 1.17462 0.81413 0.80032 0.24572 0.83546 0.91115 0.70952 0.07867 0.02610 0.15847 1.17416 0.81434 0.72293 0.72697 0.87682 0.93272 0.93482 0.15591 0.23881 0.21375 1.17418 0.81430 0.72787 0.71502 0.91979 0.88892 0.93735 0.20092 0.14161 0.21958 0.50296 0.21428 0.50295 0.21427 0.50910 0.21661 0.48827 0.17354 0.50505 0.24838 0.50505 0.24838 0.50810 0.23514 0.50607 0.24299 0.50116 0.24049 0.50115 0.24046 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N C C C C C C C C C C H H H H H H H H H H -0.216787 -0.250362 -0.236078 -0.213109 -0.403629 0.166689 -0.469756 0.157211 0.092881 -0.430077 0.014630 0.377729 0.245839 -0.791252 -0.739542 0.282759 0.282781 0.274298 0.338193 0.246568 0.246574 0.256762 0.250938 0.258352 0.258387 0.00000 -1.97339081e+00 1.36630658e+00 1.60870874e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0159 3.4728 0.0004 6.1008 -72.8775 -104.5620 -85.6173 -3.0893 0.0081 -0.0026 14.8081 -16.8764 2.0683 -3.0893 0.0081 -0.0026 -112.8051 23.3735 0.0794 -4.7207 55.2698 0.0170 6.6823 -5.6867 0.0298 -0.0065 -3125.2659 -1256.0725 -102.1784 146.9027 0.0608 -126.8498 0.0303 -0.0414 0.0382 -821.1112 -583.7610 -194.7538 -0.0292 0.0071 2.9047 0 -721.3960994 6.27E-9 1.608E-4 11.0094633,-12.5471737,1.5377104,-2.2968113,0.0060218,-0.001925 C01 [X(C10H10N2O3)] -1.9733908 1.3663066 0.0001609 @ -0.000176337 -0.000584011 0.000045020 0.000089248 0.000140942 -0.000006502 -0.000089072 0.000191259 0.000029178 0.000257559 -0.000078552 0.000053973 -0.000043705 -0.000362682 -0.000005608 0.000235349 0.000017778 -0.000004037 -0.000220098 -0.000151389 -0.000005042 0.000028555 0.000001465 0.000039498 0.000166324 0.000780168 -0.000117329 -0.000176126 -0.000179713 0.000005627 -0.000257985 -0.000021344 0.000015582 -0.000000268 0.000378542 -0.000002378 -0.000016799 -0.000070719 -0.000075978 0.000230608 -0.000222642 -0.000000358 -0.000138392 -0.000251248 0.000024754 0.000009900 0.000031550 -0.000009642 0.000012004 0.000034642 0.000011257 0.000044320 0.000016897 -0.000001122 0.000001259 0.000065677 0.000000235 -0.000036206 0.000033773 0.000023471 -0.000036503 0.000033816 -0.000023374 -0.000020347 0.000037029 -0.000000054 0.000042437 0.000019054 0.000002146 0.000050429 0.000074512 -0.000008181 0.000043847 0.000065196 0.000008866 196.11859999999996 AuxInfo=1/0/N:14,15,10,7,12,13,8,6,11,9,5,4,3,2,1/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:25O1O1O1NNC3CC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s4s6;s6;s1s4s8;s8;s2s5s6;s5s10;s3s4;s12;s13;s7;s7;s10;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000280065 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.11859999999996 0 1 AuxInfo=1/0/N:14,15,10,7,12,13,8,6,11,9,5,4,3,2,1/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:25O1O1O1NNC3CC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s4s6;s6;s1s4s8;s8;s2s5s6;s5s10;s3s4;s12;s13;s7;s7;s10;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17328.inp" -scrdir="/scratch/" chk=000280065-Freq.chk nprocshared=4 mem=7GB #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 000280065 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000789 0.000161 0.003665 0.000944 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.402929e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 955.1985201220 170 400 170 54 54 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:14,15,10,7,12,13,8,6,11,9,5,4,3,2,1/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:25O1O1O1NNC3CC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s4s6;s6;s1s4s8;s8;s2s5s6;s5s10;s3s4;s12;s13;s7;s7;s10;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.008400 0.000000 4.323788 5.719865 0.000000 2.410477 4.505831 2.309063 0.000000 5.148762 2.352756 6.581108 4.649732 0.000000 3.567472 2.443528 4.199608 2.330694 2.388224 0.000000 3.640952 3.139279 2.760086 1.489579 3.842252 1.504683 0.000000 2.472928 3.678913 4.593876 2.327812 2.716710 1.389191 2.388541 0.000000 1.258517 4.793392 3.672692 1.432511 4.198952 2.351496 2.424147 1.495134 0.000000 3.136347 4.202704 6.009866 3.720564 2.398216 2.478011 3.757147 1.427212 2.622098 0.000000 4.897785 1.270031 5.398929 3.752409 1.437123 1.449756 2.643943 2.481083 3.739695 2.936339 0.000000 4.504017 3.662614 6.875735 4.693292 1.393102 2.825145 4.313366 2.405842 3.836686 1.391966 2.535748 0.000000 3.082363 5.652579 1.261543 1.423605 6.050739 3.691589 2.513624 3.728435 2.574050 5.086876 5.061259 6.111930 0.000000 5.647743 4.813853 8.371394 6.156837 2.472842 4.330548 5.822882 3.836573 5.180119 2.567523 3.856437 1.510211 7.564779 0.000000 2.893491 7.001475 2.449990 2.516726 7.062630 4.827030 3.890462 4.472770 3.033514 5.646888 6.263349 6.861147 1.514356 8.211095 0.000000 4.333196 3.241195 2.750441 2.146045 4.302152 2.191504 1.105106 3.156846 3.177723 4.460249 3.024272 4.907693 2.815497 6.389818 4.239008 0.000000 4.333188 3.241058 2.749637 2.146024 4.302068 2.191478 1.105106 3.156900 3.177953 4.460261 3.024136 4.907654 2.815193 6.389777 4.238653 1.771481 0.000000 2.974063 5.293545 6.547495 4.242644 3.400428 3.461363 4.587270 2.201859 2.918155 1.090868 4.027054 2.170887 5.491629 2.831761 5.771635 5.306207 5.306258 0.000000 6.171263 2.499192 7.441064 5.612861 1.026531 3.303647 4.681442 3.743048 5.222795 3.324928 2.073917 2.094438 6.994181 2.611760 8.057866 5.043454 5.043350 4.247808 0.000000 6.340022 4.983523 8.892620 6.733321 2.789767 4.813890 6.297959 4.464386 5.829561 3.293487 4.172432 2.172975 8.140468 1.106428 8.839632 6.702376 6.934396 3.596761 2.674302 0.000000 6.339857 4.983611 8.892311 6.733243 2.789828 4.813902 6.297958 4.464371 5.829580 3.293438 4.172462 2.172972 8.140275 1.106429 8.839325 6.934476 6.702326 3.596698 2.674416 1.786582 0.000000 5.465740 5.745493 8.688820 6.402859 3.395908 4.884198 6.316359 4.096107 5.245203 2.682305 4.681267 2.156497 7.761161 1.100522 8.212534 6.937449 6.937454 2.495111 3.680993 1.784948 1.784948 0.000000 3.980422 7.781036 2.553014 3.414243 8.044720 5.744150 4.641831 5.517380 4.109252 6.729623 7.151627 7.917843 2.128647 9.289164 1.099893 4.854028 4.853487 6.871523 9.021851 9.904980 9.904579 9.309456 0.000000 2.615887 7.232263 3.179227 2.819835 7.074204 4.971978 4.231299 4.438555 2.993990 5.480772 6.403836 6.745418 2.172658 8.023351 1.103594 4.478551 4.813876 5.488737 8.080877 8.578508 8.759609 7.942874 1.808696 0.000000 2.615382 7.231694 3.179033 2.819633 7.073446 4.971439 4.231026 4.437956 2.993730 5.480029 6.403189 6.744617 2.172680 8.022488 1.103598 4.813948 4.478101 5.488012 8.080094 8.759021 8.577327 7.942032 1.808689 1.760305 0.000000 C10H10N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:14,15,10,7,12,13,8,6,11,9,5,4,3,2,1/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:25O1O1O1NNC3CC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s4s6;s6;s1s4s8;s8;s2s5s6;s5s10;s3s4;s12;s13;s7;s7;s10;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1967712 0.3830415 0.2917611 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= 6105 NPrTT= 31720 LenC2= 5565 LenP2D= 19031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 8.61D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -721.001261969943 -720.965804882634 0.035457087309 -721.041343340825 -0.075538458191 -718.455127982140 2.586215358685 -721.254067123716 -2.798939141576 -721.290278244480 -0.036211120764 -721.351763846612 -0.061485602132 -721.391969212914 -0.040205366302 -721.395086423309 -0.003117210395 -721.395797443611 -0.000711020302 -721.395931647397 -0.000134203786 -721.395947449827 -0.000015802430 -721.395952264531 -0.000004814705 -721.396102033154 -0.000149768623 -721.396102022042 0.000000011112 -721.396102181615 -0.000000159572 -721.396102258448 -0.000000076833 -721.396102284936 -0.000000026488 -721.396102286985 -0.000000002049 -721.396102287142 -0.000000000156 -721.396102287155 -0.000000000013 -721.396102287170 -0.000000000015 -721.396102287 22 7.180925540646e+02 -3.594883154109e+03 1.200195977635e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147947. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.03D-15 1.28D-09 XBig12= 5.42D+02 1.36D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.03D-15 1.28D-09 XBig12= 2.41D+02 1.93D+00. 75 vectors produced by pass 2 Test12= 8.03D-15 1.28D-09 XBig12= 1.16D+00 1.03D-01. 75 vectors produced by pass 3 Test12= 8.03D-15 1.28D-09 XBig12= 8.31D-04 2.66D-03. 58 vectors produced by pass 4 Test12= 8.03D-15 1.28D-09 XBig12= 1.52D-07 4.03D-05. 12 vectors produced by pass 5 Test12= 8.03D-15 1.28D-09 XBig12= 1.05D-11 3.79D-07. 2 vectors produced by pass 6 Test12= 8.03D-15 1.28D-09 XBig12= 2.54D-15 5.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 372 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.981 7.271 154.681 -0.004 -0.006 65.349 285.998 27.170 415.644 -0.004 -0.019 103.105 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1161S 2018-03-21T23:13:06.000+01:00 -18.76980 -18.75896 -18.74715 -14.07468 -14.06670 -10.03346 -10.02530 -10.02298 -9.99488 -9.96349 -9.95386 -9.94787 -9.93396 -9.93335 -9.90263 -0.98610 -0.96638 -0.96400 -0.89716 -0.88826 -0.78306 -0.74378 -0.70227 -0.67867 -0.66120 -0.63190 -0.58972 -0.56722 -0.51364 -0.49572 -0.47327 -0.45914 -0.45773 -0.43352 -0.42690 -0.41199 -0.39930 -0.39920 -0.38549 -0.38353 -0.38143 -0.37185 -0.36725 -0.36265 -0.35449 -0.35027 -0.32561 -0.30978 -0.28602 -0.24876 -0.24058 -0.22362 -0.21945 -0.21232 -0.11713 -0.06747 -0.04152 -0.00911 0.03495 0.06757 0.07131 0.07571 0.09204 0.09800 0.11066 0.11301 0.11731 0.13087 0.14266 0.14392 0.14994 0.15122 0.16800 0.17273 0.18637 0.19768 0.19796 0.20558 0.21319 0.22280 0.22659 0.23558 0.24650 0.25285 0.25289 0.27366 0.27607 0.28179 0.30520 0.31144 0.31176 0.31633 0.32827 0.33039 0.34625 0.35300 0.37360 0.38367 0.39882 0.40704 0.41398 0.42080 0.43561 0.45301 0.45976 0.47503 0.47934 0.48611 0.48979 0.52383 0.53761 0.56054 0.59405 0.59853 0.62786 0.63635 0.64370 0.68138 0.69574 0.74342 0.76249 0.76828 0.77537 0.78601 0.78844 0.80271 0.83561 0.85575 0.86123 0.88622 0.90132 0.92450 0.93497 0.96159 0.98624 1.01371 1.02892 1.02995 1.04964 1.06292 1.06756 1.09548 1.09995 1.11651 1.13602 1.17764 1.22742 1.26552 1.31433 1.33716 1.38060 1.47031 1.63043 1.68185 1.71935 22.28064 22.38982 22.45871 22.52652 22.57357 22.58722 22.60982 22.61612 22.68043 22.75219 31.44241 31.46367 41.52349 41.53846 41.56364 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N C C C C C C C C C C H H H H H H H H H H -0.216794 -0.250365 -0.236078 -0.213109 -0.403643 0.166657 -0.469743 0.157222 0.092891 -0.430080 0.014653 0.377746 0.245838 -0.791255 -0.739543 0.282755 0.282777 0.274296 0.338193 0.246569 0.246576 0.256762 0.250939 0.258351 0.258386 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O N N C C C C C C C C C C -0.216794 -0.250365 -0.236078 -0.213109 -0.065451 0.166657 0.095789 0.157222 0.092891 -0.155784 0.014653 0.377746 0.245838 -0.041348 0.028133 0.00000 -1.95887911e+00 -1.38700637e+00 -1.60495918e-04 1.80981174e+02 7.27109860e+00 1.54681156e+02 -3.95822507e-03 -6.09148090e-03 6.53494059e+01 -0.0007 -0.0005 -0.0004 1.7666 5.5268 9.0540 57.1763 74.7114 101.8259 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.1635 74.6808 101.8100 118.0986 137.0652 140.2918 160.3685 187.6082 252.8202 265.1080 271.4571 311.9952 322.6807 357.3847 427.7994 474.7960 486.6405 555.0709 577.1835 582.8729 601.0767 606.9743 693.8520 695.6594 761.4807 776.5944 786.0806 795.4022 857.7630 955.3305 972.5238 979.2670 990.5391 1040.8287 1047.2005 1051.7735 1090.4633 1113.9399 1147.9469 1148.3590 1192.2751 1241.0611 1286.4301 1318.0138 1352.2885 1392.4248 1405.3508 1407.3009 1429.8160 1436.6533 1448.2096 1455.1222 1467.4989 1475.6029 1582.6272 1610.0270 1613.7607 1643.0648 1659.8118 2982.9717 3008.4905 3013.5696 3059.2326 3060.1115 3094.1740 3115.9254 3138.7116 3195.3609 3496.0879 5.1544 4.0973 1.0818 8.2317 1.0891 5.6293 2.9776 4.9848 5.1816 4.0445 4.7135 2.6224 3.9391 11.1388 4.6131 5.1345 4.9829 7.9178 4.8727 2.9150 3.8552 5.1033 5.0709 2.5136 3.6887 1.8881 7.1834 4.7334 1.3915 2.7047 1.8967 2.4775 2.3094 1.7037 3.0734 1.5222 2.4517 4.3401 6.7688 1.0952 1.7200 3.1930 3.0984 2.7770 2.3791 1.2391 2.0373 1.5557 1.1032 3.9135 1.0455 1.0936 1.0430 1.1779 7.8144 7.7358 5.1072 12.0230 7.8856 1.0390 1.0366 1.0600 1.0980 1.1023 1.0960 1.0972 1.1024 1.0941 1.0770 0.0099 0.0135 0.0066 0.0676 0.0121 0.0653 0.0451 0.1034 0.1951 0.1675 0.2046 0.1504 0.2417 0.8382 0.4974 0.6820 0.6953 1.4373 0.9564 0.5835 0.8207 1.1077 1.4384 0.7167 1.2602 0.6709 2.6153 1.7644 0.6032 1.4543 1.0569 1.3998 1.3350 1.0874 1.9857 0.9921 1.7177 3.1730 5.2554 0.8510 1.4406 2.8976 3.0211 2.8422 2.5633 1.4155 2.3707 1.8153 1.3289 4.7590 1.2920 1.3643 1.3233 1.5111 11.5320 11.8147 7.8364 19.1237 12.7997 5.4470 5.5279 5.6717 6.0546 6.0819 6.1823 6.2766 6.3987 6.5816 7.7556 1.6417 1.6400 0.4150 12.8131 0.4875 0.0621 1.6173 0.9314 16.3968 1.0793 13.8508 2.3467 2.5690 1.0353 0.3822 3.7394 6.9513 3.8233 11.3302 3.9188 0.0318 13.6072 3.3617 5.4962 31.6721 69.0094 13.6231 2.9328 21.0091 30.8917 0.0026 3.0148 0.3134 8.2600 2.7615 11.8458 0.4764 72.9622 53.6013 0.6621 16.8696 33.8674 226.7179 338.8736 4.5988 63.6059 38.1727 11.7512 32.6440 12.3076 18.3842 28.8009 17.5744 13.5430 47.8582 61.8479 228.0106 390.6975 328.8285 22.9301 0.7481 0.9740 11.4425 2.8572 4.7747 8.8093 15.7707 5.2301 46.4968 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.23 0.00 0.00 -0.08 0.00 0.00 0.23 0.00 0.00 -0.10 0.00 0.00 0.06 0.00 0.00 -0.12 0.00 0.00 -0.13 0.00 0.00 -0.12 0.00 0.00 -0.17 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 0.09 0.00 0.00 0.11 0.00 0.00 0.27 0.00 0.00 0.19 0.00 -0.02 -0.14 0.00 0.02 -0.14 0.00 0.00 -0.02 0.00 0.00 0.14 -0.14 0.02 0.37 0.14 -0.02 0.37 0.00 0.00 0.23 0.00 0.00 0.40 0.16 0.05 0.11 -0.16 -0.05 0.11 0.00 0.00 0.04 0.00 0.00 -0.17 0.00 0.00 0.27 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 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