Gaussian 09 GINC-KIMIK2023 CBGUSER 000247474 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 134.1137 0 1 AuxInfo=1/0/N:6,7,10,11,8,9,2,3,4,5,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:24NCCC3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s3;s4;s5;s8;s9s10;s2;s3;s1;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14831.inp" -scrdir="/scratch/" chk=000247474.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 000247474 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 3 5 14 3 4 6 12 7 13 5 8 9 15 16 17 18 19 20 10 21 11 22 11 23 24 1.5091 1.4256 1.0168 1.5742 1.511 1.526 1.1148 1.5279 1.1188 1.4264 1.3814 1.3927 1.0948 1.0964 1.0984 1.0967 1.0968 1.0962 1.4096 1.0872 1.4054 1.0841 1.394 1.0866 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 3 3 3 4 4 6 1 1 1 2 2 7 2 2 5 1 1 4 2 2 2 15 15 16 3 3 3 18 18 19 4 4 10 5 5 11 8 8 11 9 9 10 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 14 14 4 6 12 6 12 12 2 7 13 7 13 13 5 8 8 4 9 9 15 16 17 16 17 17 18 19 20 19 20 20 10 21 21 11 22 22 11 23 23 10 24 24 108.1805 115.2895 116.2194 103.6495 111.6148 110.2663 112.2501 109.7351 109.2212 105.9485 112.313 106.0622 112.078 110.5728 109.6582 109.9575 129.895 120.1461 111.2025 127.3353 121.3552 111.711 111.082 111.3762 107.7117 107.8517 106.889 112.1632 111.0044 111.753 107.1765 107.5709 106.8971 118.8009 121.042 120.1569 117.6436 121.5139 120.8352 120.7127 119.2877 119.9996 121.3375 118.9219 119.7406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 D65 D66 D67 5 5 5 14 14 14 3 3 14 14 4 4 4 6 6 6 12 12 12 3 3 6 6 12 12 3 3 3 4 4 4 12 12 12 1 1 1 2 2 2 13 13 13 2 2 8 8 2 2 5 5 1 1 4 4 4 4 21 21 5 5 22 22 8 8 23 23 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 3 3 3 3 3 3 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 2 7 13 2 7 13 4 9 4 9 1 7 13 1 7 13 1 7 13 5 8 5 8 5 8 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 9 1 9 10 21 10 21 11 22 11 22 11 23 11 23 10 24 10 24 9 24 9 24 10.4935 -112.1788 128.0479 142.5204 19.848 -99.9252 -9.6222 174.1363 -141.1469 42.6117 -7.5089 115.3126 -122.0041 113.5118 -123.6668 -0.9834 -124.9014 -2.0799 120.6034 2.0844 -177.4821 -118.5073 61.9262 119.8471 -59.7194 61.3606 -178.345 -59.3159 177.232 -62.4736 56.5556 -60.8292 59.4653 178.4944 60.4826 -179.6513 -60.4147 -58.6593 61.2068 -179.5567 178.1403 -61.9935 57.243 4.611 -178.8881 -175.7736 0.7272 179.1589 -0.7008 -0.3699 179.7705 175.165 -3.8568 -0.7311 -179.7528 0.0588 -179.9775 179.9197 -0.1166 0.4145 -179.6065 179.4433 -0.5778 -0.0828 179.9384 179.9538 -0.025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21591 LenC2= 4143 LenP2D= 14820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.62D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00306 0.00398 0.00423 0.01367 0.01551 0.01796 0.02040 0.02086 0.02100 0.02132 0.02184 0.02256 0.03974 0.04190 0.04511 0.05375 0.05519 0.05556 0.05616 0.05645 0.05798 0.06310 0.10564 0.12658 0.13944 0.15105 0.15993 0.15997 0.16000 0.16000 0.16003 0.16018 0.16095 0.16103 0.16547 0.17808 0.21970 0.22528 0.22985 0.24335 0.25465 0.28753 0.29245 0.29988 0.31304 0.31817 0.32070 0.33864 0.34078 0.34085 0.34088 0.34216 0.34610 0.34925 0.35205 0.35344 0.36117 0.37142 0.39575 0.41518 0.42675 0.44676 0.46165 0.46340 0.50709 RFO step: Lambda=-5.80850456D-08. 1 2 0.00041048 0.00000013 0.00000220 0.00000220 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 D61 D62 D63 D64 D65 D66 D67 2.81996 2.65386 1.92787 2.97663 2.89008 2.93005 2.09171 2.92179 2.09239 2.69395 2.64901 2.67157 2.09105 2.08813 2.08827 2.08896 2.09030 2.09109 2.68794 2.07306 2.67891 2.07108 2.67428 2.06960 2.07222 1.92451 2.09593 2.12134 1.79291 1.95822 1.91299 1.94740 1.95170 1.89951 1.79477 1.95293 1.91532 1.96675 1.92261 1.90890 1.90021 2.28192 2.09960 1.91526 2.25516 2.11256 1.93743 1.93487 1.92623 1.88824 1.89276 1.88269 1.92621 1.93030 1.94301 1.89111 1.89036 1.88122 2.08368 2.10382 2.09569 2.05994 2.11861 2.10463 2.09216 2.09645 2.09457 2.11840 2.07823 2.08655 0.39516 -1.71999 2.44084 2.99821 0.88306 -1.23930 -0.23728 2.92647 -2.83118 0.33257 -0.38757 1.71813 -2.42807 1.70608 -2.47141 -0.33442 -2.46475 -0.35906 1.77794 0.27144 -2.92945 -1.82969 1.25261 2.32136 -0.87953 1.11598 -3.06802 -0.98315 3.11716 -1.06684 1.01803 -1.00413 1.09506 -3.10326 1.04520 3.13762 -1.05457 -0.96727 1.12516 -3.06704 -3.11194 -1.01952 1.07148 -0.03666 3.08489 -3.12623 -0.00468 -3.07901 0.06637 -0.00240 -3.14022 3.12414 -0.01994 0.00689 -3.13719 0.00703 -3.13348 -3.13833 0.00435 -0.00218 3.13572 -3.14131 -0.00340 -0.00476 3.14054 3.13575 -0.00214 0.00003 0.00005 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00005 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00006 0.00000 -0.00005 0.00000 0.00006 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00011 0.00005 0.00001 -0.00003 0.00008 0.00000 0.00015 -0.00002 -0.00012 0.00011 0.00010 -0.00003 -0.00001 -0.00008 -0.00004 -0.00004 0.00000 -0.00018 -0.00001 -0.00016 -0.00001 0.00015 -0.00001 -0.00001 -0.00026 -0.00029 -0.00003 -0.00014 -0.00005 0.00005 0.00004 0.00021 -0.00011 0.00005 -0.00013 0.00002 -0.00006 0.00010 0.00002 0.00005 -0.00006 0.00001 0.00006 -0.00004 -0.00002 -0.00020 -0.00005 0.00012 0.00003 0.00004 0.00008 -0.00004 -0.00003 -0.00008 0.00007 0.00007 0.00002 0.00001 -0.00015 0.00014 0.00001 -0.00013 0.00012 -0.00002 0.00015 -0.00013 0.00001 0.00011 -0.00012 0.00053 0.00063 0.00068 -0.00040 -0.00029 -0.00025 -0.00042 -0.00008 0.00062 0.00095 -0.00044 -0.00059 -0.00053 -0.00050 -0.00065 -0.00059 -0.00063 -0.00078 -0.00072 0.00019 0.00024 0.00031 0.00036 0.00027 0.00032 0.00012 -0.00001 0.00013 -0.00006 -0.00019 -0.00005 0.00016 0.00003 0.00017 0.00022 0.00026 0.00021 0.00028 0.00032 0.00027 0.00017 0.00021 0.00016 0.00013 -0.00017 0.00010 -0.00021 0.00005 0.00007 0.00010 0.00012 -0.00014 -0.00003 0.00023 0.00034 -0.00003 -0.00001 -0.00005 -0.00003 -0.00015 -0.00002 -0.00026 -0.00013 0.00006 -0.00008 0.00004 -0.00010 0.00010 0.00011 -0.00001 -0.00004 -0.00007 0.00001 -0.00002 -0.00003 -0.00001 -0.00004 0.00006 0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00005 0.00001 0.00000 -0.00006 -0.00007 -0.00016 0.00006 0.00000 0.00003 -0.00013 0.00001 0.00002 -0.00001 -0.00001 -0.00012 0.00001 0.00009 0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00006 0.00004 0.00009 0.00005 -0.00009 -0.00002 0.00000 -0.00004 -0.00007 0.00000 0.00006 0.00000 0.00000 0.00001 -0.00002 -0.00006 0.00009 -0.00001 -0.00007 0.00009 0.00002 0.00008 -0.00010 -0.00001 0.00009 -0.00007 -0.00006 -0.00007 -0.00002 -0.00061 -0.00061 -0.00056 0.00004 0.00001 0.00057 0.00053 0.00003 0.00002 0.00013 -0.00008 -0.00009 0.00002 -0.00003 -0.00004 0.00007 -0.00001 -0.00013 0.00001 -0.00010 0.00007 -0.00005 0.00002 0.00010 0.00002 0.00003 0.00010 0.00002 -0.00003 0.00004 -0.00004 0.00000 -0.00004 0.00002 0.00001 -0.00003 0.00003 -0.00013 -0.00017 -0.00012 -0.00001 0.00002 0.00010 0.00013 -0.00023 0.00015 -0.00036 0.00002 0.00006 -0.00009 0.00002 -0.00013 0.00045 0.00032 0.00007 -0.00006 0.00007 -0.00013 0.00023 0.00002 -0.00031 -0.00010 -0.00018 0.00003 0.00021 0.00021 0.00004 -0.00003 -0.00010 0.00009 -0.00003 0.00012 -0.00004 -0.00016 0.00017 0.00010 -0.00001 0.00000 -0.00004 -0.00003 -0.00003 -0.00001 -0.00020 0.00000 -0.00017 -0.00001 0.00020 -0.00001 0.00000 -0.00031 -0.00034 -0.00017 -0.00008 -0.00005 0.00008 -0.00008 0.00022 -0.00009 0.00004 -0.00013 -0.00010 -0.00004 0.00019 0.00005 0.00005 -0.00006 0.00000 0.00008 -0.00010 0.00001 -0.00011 0.00000 0.00002 0.00002 0.00004 0.00004 -0.00011 -0.00003 -0.00002 0.00008 0.00007 0.00003 -0.00001 -0.00021 0.00022 0.00000 -0.00020 0.00021 0.00000 0.00023 -0.00023 0.00000 0.00020 -0.00019 0.00047 0.00057 0.00066 -0.00101 -0.00091 -0.00081 -0.00037 -0.00008 0.00119 0.00148 -0.00041 -0.00057 -0.00040 -0.00058 -0.00074 -0.00057 -0.00066 -0.00082 -0.00065 0.00019 0.00012 0.00033 0.00026 0.00034 0.00027 0.00014 0.00009 0.00015 -0.00004 -0.00009 -0.00003 0.00013 0.00007 0.00013 0.00022 0.00022 0.00022 0.00029 0.00029 0.00029 0.00004 0.00004 0.00004 0.00013 -0.00014 0.00019 -0.00008 -0.00018 0.00021 -0.00026 0.00014 -0.00008 -0.00012 0.00025 0.00020 0.00042 0.00031 0.00002 -0.00009 -0.00008 -0.00015 -0.00003 -0.00011 -0.00025 -0.00018 -0.00014 -0.00007 2.82017 2.65408 1.92791 2.97660 2.88998 2.93014 2.09169 2.92190 2.09235 2.69379 2.64918 2.67167 2.09103 2.08813 2.08822 2.08893 2.09027 2.09108 2.68773 2.07306 2.67874 2.07108 2.67448 2.06959 2.07222 1.92420 2.09559 2.12117 1.79283 1.95817 1.91307 1.94731 1.95192 1.89942 1.79481 1.95280 1.91522 1.96670 1.92280 1.90895 1.90026 2.28186 2.09960 1.91534 2.25506 2.11257 1.93732 1.93487 1.92625 1.88826 1.89280 1.88272 1.92610 1.93027 1.94299 1.89119 1.89043 1.88125 2.08366 2.10360 2.09591 2.05994 2.11841 2.10484 2.09216 2.09669 2.09434 2.11840 2.07843 2.08636 0.39563 -1.71942 2.44150 2.99720 0.88215 -1.24011 -0.23766 2.92639 -2.83000 0.33405 -0.38798 1.71756 -2.42846 1.70550 -2.47215 -0.33499 -2.46541 -0.35988 1.77729 0.27163 -2.92933 -1.82936 1.25287 2.32170 -0.87925 1.11612 -3.06793 -0.98301 3.11712 -1.06693 1.01800 -1.00400 1.09513 -3.10313 1.04542 3.13785 -1.05435 -0.96698 1.12545 -3.06675 -3.11191 -1.01948 1.07151 -0.03653 3.08475 -3.12604 -0.00476 -3.07919 0.06658 -0.00266 -3.14008 3.12406 -0.02006 0.00714 -3.13699 0.00745 -3.13317 -3.13830 0.00426 -0.00226 3.13557 -3.14135 -0.00351 -0.00501 3.14035 3.13561 -0.00221 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000014 0.001705 0.000411 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.406406e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 3 5 14 3 4 6 12 7 13 5 8 9 15 16 17 18 19 20 10 21 11 22 11 23 24 1.4923 1.4044 1.0202 1.5752 1.5294 1.5505 1.1069 1.5461 1.1072 1.4256 1.4018 1.4137 1.1065 1.105 1.1051 1.1054 1.1061 1.1066 1.4224 1.097 1.4176 1.096 1.4152 1.0952 1.0966 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 3 3 5 3 3 3 4 4 6 1 1 1 2 2 7 2 2 5 1 1 4 2 2 2 15 15 16 3 3 3 18 18 19 4 4 10 5 5 11 8 8 11 9 9 10 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 14 14 4 6 12 6 12 12 2 7 13 7 13 13 5 8 8 4 9 9 15 16 17 16 17 17 18 19 20 19 20 20 10 21 21 11 22 22 11 23 23 10 24 24 110.2663 120.0879 121.5438 102.7259 112.1977 109.6064 111.5776 111.8239 108.8337 102.833 111.8946 109.7397 112.6863 110.1572 109.3722 108.874 130.7441 120.2983 109.7363 129.2109 121.0408 111.0068 110.8599 110.3648 108.1885 108.4471 107.8699 110.3639 110.598 111.3265 108.3527 108.3098 107.7862 119.3858 120.5399 120.0739 118.0259 121.3873 120.5866 119.872 120.118 120.01 121.3753 119.0737 119.5506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 5 5 5 14 14 14 3 3 14 14 4 4 4 6 6 6 12 12 12 3 3 6 6 12 12 3 3 3 4 4 4 12 12 12 1 1 1 2 2 2 13 13 13 2 2 8 8 2 2 5 5 1 1 4 4 4 4 21 21 5 5 22 22 8 8 23 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 3 3 3 3 3 3 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 2 7 13 2 7 13 4 9 4 9 1 7 13 1 7 13 1 7 13 5 8 5 8 5 8 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 9 1 9 10 21 10 21 11 22 11 22 11 23 11 23 10 24 10 24 9 24 9 22.6411 -98.5481 139.8498 171.7849 50.5957 -71.0064 -13.5954 167.6744 -162.2149 19.0549 -22.2059 98.4414 -139.1179 97.7513 -141.6015 -19.1608 -141.2196 -20.5723 101.8683 15.5524 -167.8449 -104.8333 71.7694 133.0042 -50.3931 63.9407 -175.7845 -56.3305 178.6 -61.1252 58.3288 -57.5323 62.7425 -177.8036 59.8853 179.7726 -60.4225 -55.4205 64.4668 -175.7283 -178.3012 -58.4139 61.391 -2.1003 176.7514 -179.1197 -0.2679 -176.414 3.8025 -0.1376 -179.9211 178.9999 -1.1425 0.3948 -179.7476 0.4027 -179.5352 -179.8128 0.2493 -0.1251 179.6637 -179.9839 -0.195 -0.2727 179.9394 179.6653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 134.1137 AuxInfo=1/0/N:6,7,10,11,8,9,2,3,4,5,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:24NCCC3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s3;s4;s5;s8;s9s10;s2;s3;s1;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.461896 0.000000 1.509080 1.574201 0.000000 2.353269 1.511019 2.425679 0.000000 1.425637 2.406038 2.377455 1.426376 0.000000 3.502592 1.526023 2.564504 2.521536 3.497737 0.000000 2.522401 2.573047 1.527874 3.494804 3.420376 3.686712 0.000000 3.647968 2.620903 3.790470 1.381431 2.433523 3.249476 4.768653 0.000000 2.525895 3.731055 3.735495 2.457903 1.392652 4.729883 4.659820 2.844840 0.000000 4.189232 3.861615 4.754683 2.402382 2.776862 4.539394 5.721892 1.409566 2.440508 0.000000 3.756501 4.280497 4.727563 2.787083 2.393897 5.132624 5.672398 2.436639 1.405381 1.393995 0.000000 3.252073 1.114768 2.221831 2.159503 3.152161 2.165999 2.561875 2.965625 4.397842 4.258311 4.822422 0.000000 2.112625 2.228781 1.118760 3.206838 3.147771 2.556657 2.176254 4.527931 4.452034 5.510441 5.474230 2.974012 0.000000 1.016841 3.315175 2.149962 3.194634 2.085028 4.452179 2.601310 4.427917 2.822614 4.809573 4.169357 3.929335 2.723573 0.000000 4.063594 2.182532 2.837978 3.478212 4.348625 1.094816 3.672759 4.282364 5.657576 5.602277 6.166142 2.525825 2.564762 4.918476 0.000000 4.352395 2.175921 3.526074 2.809426 4.040077 1.096439 4.556431 3.056704 5.124147 4.378115 5.235649 2.508520 3.643740 5.318441 1.769516 0.000000 3.415509 2.181089 2.818087 2.769107 3.452515 1.098405 4.186646 3.496668 4.563991 4.585160 5.018890 3.092962 2.546599 4.402738 1.772685 1.763075 0.000000 2.811805 2.834746 2.191172 3.437808 3.367383 4.194682 1.096653 4.558511 4.450264 5.405507 5.356244 2.563203 3.106965 2.757912 4.341816 4.900167 4.789830 0.000000 3.475097 2.837479 2.176866 4.061553 4.286990 3.663391 1.096815 5.246438 5.591832 6.358584 6.495927 2.556965 2.534410 3.670510 3.362903 4.469574 4.329710 1.765242 0.000000 2.804900 3.537590 2.185715 4.342880 3.965839 4.552690 1.096163 5.664742 5.082713 6.496042 6.250250 3.649280 2.514771 2.543413 4.469702 5.504384 4.889724 1.769187 1.761667 0.000000 4.506080 2.920112 4.347863 2.153870 3.428387 3.226828 5.246792 1.087158 3.931922 2.169901 3.419013 3.019760 5.016485 5.329891 4.184935 2.688694 3.647560 5.052363 5.523751 6.236496 0.000000 2.832499 4.570960 4.253487 3.447789 2.166317 5.580162 5.064798 3.928856 1.084057 3.422747 2.170735 5.259746 4.883337 2.797768 6.441483 6.079439 5.324822 4.875761 6.085509 5.271289 5.015918 0.000000 5.274732 4.766647 5.785225 3.384200 3.863454 5.303718 6.724078 2.160134 3.421248 1.086619 2.153761 5.059176 6.526680 5.888651 6.366172 4.953418 5.368285 6.360441 7.302041 7.535789 2.487302 4.315562 0.000000 4.663673 5.368681 5.749776 3.876468 3.381153 6.194338 6.653411 3.420778 2.154742 2.153342 1.089448 5.894269 6.476488 4.949707 7.237062 6.263031 6.021786 6.290016 7.518102 7.161172 4.313845 2.488035 2.477750 0.000000 1.9812772 0.9113348 0.7011429 -9.88977 -9.88950 -9.88850 -9.88650 -9.88240 -9.87958 -0.85484 -0.75865 -0.72353 -0.67827 -0.65817 -0.63494 -0.58597 -0.53903 -0.52679 -0.51116 -0.46351 -0.42032 -0.41922 -0.40153 -0.38786 -0.37680 -0.37371 -0.35943 -0.34843 -0.33943 -0.31828 -0.31024 -0.30710 -0.30532 -0.28340 -0.27618 -0.24652 -0.21110 -0.15866 -0.02309 -0.00758 0.07212 0.09032 0.09924 0.10793 0.11289 0.11878 0.13188 0.13331 0.14616 0.14870 0.15715 0.16365 0.16988 0.17744 0.18349 0.19343 0.19677 0.22601 0.22784 0.23998 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15930 0.83096 0.82981 0.78861 0.91638 0.94774 1.19938 0.10624 0.13186 0.48625 1.17429 0.81404 0.72318 0.60478 0.86625 0.86570 0.90379 0.05295 0.05401 0.14098 1.17443 0.81408 0.73443 0.58026 0.84453 0.82078 0.89951 0.06559 0.05723 0.13594 1.17432 0.81392 0.75341 0.37151 0.91003 0.89861 0.80845 -0.10307 -0.14215 0.19558 1.17442 0.81386 0.76756 0.34499 0.87534 0.90426 0.79406 -0.05642 0.04985 0.16272 1.17424 0.81427 0.72861 0.68577 0.92223 0.89600 0.90191 0.23020 0.18568 0.19673 1.17423 0.81430 0.72875 0.67766 0.91410 0.91785 0.89349 0.21850 0.24093 0.17385 1.17434 0.81404 0.75041 0.53469 0.92415 0.92877 0.78494 0.04812 0.22281 0.24542 1.17428 0.81412 0.74584 0.51458 0.90831 0.92747 0.81825 0.03436 0.18562 0.25708 1.17435 0.81418 0.75035 0.50580 0.92457 0.90922 0.79865 0.10405 0.04074 0.24350 1.17440 0.81415 0.75584 0.51293 0.93299 0.91043 0.77327 0.11484 0.00191 0.22585 0.51264 0.26055 0.51511 0.25547 0.50519 0.22217 0.51576 0.26708 0.51530 0.26497 0.51222 0.25147 0.51249 0.25310 0.51272 0.25735 0.51507 0.26400 0.52093 0.23940 0.51987 0.24076 0.52069 0.25532 0.51989 0.25703 -1.6826 0.4128 -0.9505 1.9761 -61.3208 -59.7701 -70.7148 -0.4890 1.0059 0.6772 2.6144 4.1652 -6.7796 -0.4890 1.0059 0.6772 19.1830 12.8061 -3.6199 5.6734 3.5910 -1.9478 -1.0439 -2.8039 -2.4955 4.6980 -1420.0051 -616.4553 -217.3667 2.9042 -20.4949 -15.6644 20.8301 -14.9093 -1.3507 -343.9877 -304.8207 -155.8247 13.8155 -3.7071 3.2366 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:6,7,10,11,8,9,2,3,4,5,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:24NCCC3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s3;s4;s5;s8;s9s10;s2;s3;s1;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.398362 0.000000 1.492259 1.575163 0.000000 2.314445 1.529364 2.425167 0.000000 1.404364 2.404535 2.377161 1.425579 0.000000 3.309596 1.550516 2.594353 2.546998 3.384051 0.000000 2.517567 2.598137 1.546143 3.343233 3.299240 3.861143 0.000000 3.634314 2.665053 3.803993 1.401797 2.452280 3.366905 4.567410 0.000000 2.545805 3.752380 3.752313 2.471716 1.413733 4.620975 4.512708 2.861783 0.000000 4.207863 3.916934 4.784361 2.438240 2.818970 4.604689 5.506455 1.422394 2.470090 0.000000 3.778864 4.323179 4.751559 2.815102 2.427274 5.102700 5.473053 2.455818 1.417621 1.415169 0.000000 3.280095 1.106888 2.208268 2.196087 3.245912 2.176554 2.608336 2.991297 4.526812 4.338384 4.942345 0.000000 2.137510 2.215660 1.107245 3.303218 3.233536 2.605116 2.179972 4.666293 4.574553 5.681418 5.631648 2.834377 0.000000 1.020185 3.370577 2.189530 3.260695 2.124162 4.262625 2.808442 4.515521 2.859114 4.905663 4.233401 4.173167 2.630564 0.000000 3.906963 2.204222 2.886804 3.510732 4.270450 1.106533 3.968512 4.388214 5.583553 5.673609 6.159588 2.512664 2.547996 4.760939 0.000000 4.167563 2.201196 3.555814 2.820053 3.919255 1.104990 4.713297 3.166812 4.994651 4.420914 5.178344 2.543402 3.693395 5.163497 1.791295 0.000000 3.103572 2.194947 2.815451 2.790394 3.240451 1.105063 4.295670 3.657405 4.343682 4.662028 4.932521 3.097575 2.674096 3.975122 1.794277 1.786495 0.000000 2.781694 2.814179 2.191357 3.133274 3.136041 4.294940 1.105432 4.150107 4.165811 4.967883 4.964594 2.677540 3.100067 3.089634 4.597069 4.978823 4.784936 0.000000 3.473540 2.890127 2.194873 3.948852 4.203296 3.966532 1.106141 5.079236 5.482358 6.178091 6.335476 2.547510 2.516354 3.844413 3.816736 4.757380 4.596042 1.793193 0.000000 2.801063 3.563135 2.204420 4.198668 3.825681 4.714586 1.106555 5.467483 4.896824 6.264997 6.016162 3.697866 2.546698 2.685473 4.758382 5.652764 4.981963 1.793043 1.787679 0.000000 4.489435 2.965957 4.358689 2.175156 3.450751 3.444750 5.043483 1.097017 3.958791 2.188727 3.450110 2.982473 5.146374 5.426164 4.366682 2.945090 3.954632 4.642285 5.344062 6.045760 0.000000 2.876461 4.595978 4.279316 3.471190 2.194018 5.436802 4.956605 3.957738 1.095969 3.461980 2.189049 5.411918 4.999273 2.805268 6.334267 5.917727 5.033350 4.667898 6.007491 5.110276 5.054738 0.000000 5.301941 4.836832 5.822875 3.431895 3.914103 5.418671 6.494236 2.187686 3.457644 1.095184 2.180016 5.136730 6.715022 5.994588 6.480669 5.054988 5.519329 5.893584 7.103288 7.287013 2.521677 4.360181 0.000000 4.699323 5.417905 5.779219 3.911650 3.421241 6.160324 6.448567 3.447272 2.173227 2.176208 1.096573 6.028633 6.644517 5.010362 7.226298 6.200227 5.923198 5.892976 7.348985 6.910735 4.353142 2.508203 2.503755 0.000000 1.8970041 0.9081313 0.7326615 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= 134 134 135 135 135 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21591 LenC2= 4147 LenP2D= 14839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.20D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -442.778281575081 -442.859351568186 -0.081069993105 -442.997038688985 -0.137687120799 -442.994826580189 0.002212108796 -443.003803992333 -0.008977412144 -443.004059159220 -0.000255166887 -443.004067355231 -0.000008196012 -443.004068589710 -0.000001234478 -443.004090837258 -0.000022247548 -443.004090922403 -0.000000085146 -443.004090984693 -0.000000062290 -443.004091045288 -0.000000060595 -443.004091053123 -0.000000007834 -443.004091053192 -0.000000000069 -443.004091053207 -0.000000000015 -443.004091053209 -0.000000000002 -443.004091053 16 4.409993002232e+02 -2.226079451298e+03 7.433919144570e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.61980625e-01 1.62411778e-01 -3.73949781e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007041991 -0.014250190 -0.011228221 -0.002836392 0.004150200 -0.000526108 -0.003047102 0.002230768 0.009001151 -0.008495504 0.015951754 0.002737612 -0.017616091 -0.003687672 0.003807868 0.000059775 -0.006995789 0.003784454 -0.003584903 0.002840460 -0.001258936 0.005884313 -0.005895509 -0.002281489 0.004587239 0.003517270 0.001457772 0.006823903 -0.011839744 -0.002955523 0.007929124 0.009515318 0.000851293 -0.001362190 0.001274319 0.003735149 0.001543286 -0.002851772 -0.007569688 -0.001943971 0.008514927 0.001605227 -0.007456777 -0.001322829 -0.000683040 0.002486502 -0.005585428 -0.001681594 0.001222971 0.002723228 0.003706560 0.005649697 0.000093341 -0.003842256 -0.004002114 -0.004662614 -0.000388992 -0.003233832 0.006337853 0.002232392 -0.000623091 -0.006011319 -0.002293043 0.000906287 0.007292034 0.002628836 0.005511692 -0.002863391 -0.000946990 0.004555187 0.001524783 0.000107567 0.017616091 0.005661598 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -443.010141076693 -443.010150886184 -0.000009809491 -443.010150818884 0.000000067299 -443.010151008096 -0.000000189211 -443.010151019997 -0.000000011901 -443.010151022777 -0.000000002780 -443.010151022900 -0.000000000123 -443.010151022911 -0.000000000011 -443.010151022913 -0.000000000002 -443.010151023 9 4.406208629748e+02 -2.223209360904e+03 7.422176825419e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 939524096 MDV= 896049793 LenX= 896049793 LenY= 896030856 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= 9316 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 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 -14.000220 -9.937078 -9.929519 -9.907909 -9.892226 -9.892188 -9.891831 -9.889282 -9.887587 -9.883656 -9.881710 -0.859386 -0.750077 -0.717523 -0.672875 -0.651609 -0.632256 -0.582111 -0.542416 -0.522957 -0.509189 -0.465349 -0.422425 -0.416348 -0.399202 -0.381172 -0.371565 -0.368839 -0.359705 -0.347258 -0.334722 -0.316042 -0.309347 -0.305983 -0.305341 -0.283625 -0.275225 -0.247682 -0.207295 -0.155209 -0.023411 -0.005632 0.068727 0.091263 0.098064 0.110630 0.116579 0.123563 0.126436 0.135509 0.144532 0.153859 0.154381 0.159480 0.167600 0.170690 0.180185 0.187642 0.192816 0.208860 0.224554 0.231733 0.241757 0.247693 0.261608 0.270818 0.287164 0.298937 0.302496 0.311842 0.325421 0.342697 0.355815 0.359252 0.368817 0.376216 0.386188 0.392500 0.402698 0.405501 0.409058 0.433374 0.441360 0.449554 0.456987 0.462939 0.469239 0.507158 0.523810 0.534926 0.537822 0.566106 0.613519 0.628305 0.636836 0.652601 0.677619 0.707026 0.730374 0.766324 0.819063 0.845508 0.899008 0.914446 0.924853 0.941817 0.985543 0.998427 1.015095 1.035858 1.050869 1.080431 1.086718 1.105122 1.119516 1.130594 1.156169 1.172822 1.208435 1.247018 1.317157 1.322297 1.396509 1.467331 1.527432 22.323041 22.522705 22.553718 22.597881 22.619551 22.645138 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2.913113 2.976723 2.974983 2.987722 2.964960 2.890423 2.752519 2.687658 2.597968 2.652979 2.677391 2.631378 2.618494 2.825071 2.633348 2.546023 2.715252 2.891747 2.980587 2.974187 3.801266 57.410185 57.414510 57.409174 57.406851 57.397778 57.384052 57.399030 57.389391 57.393409 57.383643 80.071316 4.406208629748D+02 PT978.300S 2018-01-26T03:20:29.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N C C C C C C C C C C H H H H H H H H H H H H H -0.396529 -0.199977 -0.126782 0.319385 0.169362 -0.735631 -0.753669 -0.427694 -0.379913 -0.265421 -0.216599 0.226815 0.229420 0.272639 0.217162 0.219728 0.236311 0.234412 0.229938 0.220930 0.239667 0.239375 0.223990 0.223078 0.00000 -9.89219 -9.89183 -9.88928 -9.88759 -9.88366 -9.88171 -0.85939 -0.75008 -0.71752 -0.67288 -0.65161 -0.63226 -0.58211 -0.54242 -0.52296 -0.50919 -0.46535 -0.42242 -0.41635 -0.39920 -0.38117 -0.37156 -0.36884 -0.35970 -0.34726 -0.33472 -0.31604 -0.30935 -0.30598 -0.30534 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15916 0.83115 0.81729 0.76080 0.92760 0.98365 1.18971 0.10926 0.17749 0.46003 1.17433 0.81405 0.72227 0.62531 0.85893 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6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N C C C C C C C C C C H H H H H H H H H H H H H -0.416148 -0.218517 -0.117405 0.304612 0.224797 -0.722882 -0.714861 -0.430567 -0.380616 -0.267960 -0.206089 0.224430 0.223653 0.271968 0.209990 0.220846 0.237141 0.236175 0.217263 0.210073 0.233587 0.224031 0.219485 0.216995 0.00000 -7.60260325e-01 2.97453535e-01 -9.52097631e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9324 0.7561 -0.2420 2.0891 -61.5468 -59.8131 -70.0731 -0.7647 -0.0890 3.3955 2.2642 3.9979 -6.2621 -0.7647 -0.0890 3.3955 21.8800 15.6124 -0.0346 4.2525 5.1214 -1.6625 0.9863 0.2691 3.3544 3.1871 -1368.1234 -595.9803 -286.9659 0.6355 -11.8298 -22.7558 37.8339 2.8456 7.5229 -332.1683 -302.8699 -152.7418 19.7853 -3.6606 -2.0767 0 -443.010151 5.128E-9 3.698E-5 1.683376,2.9723284,-4.6557044,-0.5685487,-0.0661714,2.52449 C01 [X(C10H13N1)] -0.7602603 0.2974535 -0.0952098 @ -0.000027041 0.000074920 0.000044380 0.000019480 0.000006049 -0.000054776 -0.000005863 -0.000059279 0.000008590 -0.000067468 0.000055196 0.000044074 0.000005740 -0.000073348 -0.000061172 0.000000125 0.000003088 0.000029402 -0.000006375 0.000020638 -0.000043212 0.000124358 -0.000021202 0.000020545 0.000095637 -0.000014826 -0.000011718 -0.000074407 -0.000103874 -0.000042840 -0.000039990 0.000089248 0.000050534 -0.000010251 -0.000009113 0.000015322 0.000007235 0.000025695 -0.000002206 -0.000001693 0.000012093 -0.000014222 -0.000000541 0.000014206 0.000002251 -0.000006613 0.000004344 0.000013233 -0.000007180 0.000005750 -0.000002457 0.000004873 -0.000009429 0.000004361 0.000009373 0.000002641 0.000005239 0.000006800 -0.000000403 -0.000011077 -0.000027987 -0.000002880 0.000009650 -0.000018952 -0.000002873 -0.000006340 0.000010855 0.000010876 0.000012285 0.000009884 -0.000027515 -0.000009844 134.1137 AuxInfo=1/0/N:6,7,10,11,8,9,2,3,4,5,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:24NCCC3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s3;s4;s5;s8;s9s10;s2;s3;s1;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000247474 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.1137 0 1 AuxInfo=1/0/N:6,7,10,11,8,9,2,3,4,5,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:24NCCC3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s3;s4;s5;s8;s9s10;s2;s3;s1;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15377.inp" -scrdir="/scratch/" chk=000247474-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 000247474 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000044 0.006797 0.002285 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.860543e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 597.3606943749 136 316 136 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:6,7,10,11,8,9,2,3,4,5,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:24NCCC3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s3;s4;s5;s8;s9s10;s2;s3;s1;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.398362 0.000000 1.492260 1.575163 0.000000 2.314445 1.529365 2.425168 0.000000 1.404364 2.404534 2.377161 1.425579 0.000000 3.309596 1.550516 2.594353 2.546998 3.384051 0.000000 2.517566 2.598137 1.546143 3.343233 3.299240 3.861142 0.000000 3.634313 2.665052 3.803992 1.401796 2.452279 3.366904 4.567410 0.000000 2.545805 3.752380 3.752313 2.471716 1.413733 4.620975 4.512707 2.861784 0.000000 4.207863 3.916934 4.784361 2.438240 2.818970 4.604690 5.506455 1.422395 2.470091 0.000000 3.778864 4.323178 4.751559 2.815101 2.427274 5.102699 5.473052 2.455817 1.417621 1.415168 0.000000 3.280095 1.106888 2.208267 2.196088 3.245912 2.176554 2.608336 2.991297 4.526812 4.338384 4.942345 0.000000 2.137510 2.215660 1.107245 3.303218 3.233536 2.605116 2.179971 4.666292 4.574553 5.681418 5.631647 2.834377 0.000000 1.020185 3.370577 2.189530 3.260694 2.124161 4.262625 2.808442 4.515520 2.859113 4.905663 4.233401 4.173167 2.630563 0.000000 3.906963 2.204222 2.886804 3.510732 4.270450 1.106533 3.968512 4.388213 5.583553 5.673610 6.159588 2.512664 2.547996 4.760939 0.000000 4.167563 2.201195 3.555814 2.820053 3.919254 1.104990 4.713297 3.166811 4.994651 4.420914 5.178344 2.543402 3.693396 5.163496 1.791296 0.000000 3.103572 2.194947 2.815451 2.790394 3.240450 1.105062 4.295671 3.657404 4.343682 4.662028 4.932521 3.097575 2.674097 3.975121 1.794277 1.786494 0.000000 2.781693 2.814179 2.191357 3.133274 3.136041 4.294940 1.105432 4.150107 4.165811 4.967883 4.964594 2.677540 3.100066 3.089634 4.597069 4.978822 4.784935 0.000000 3.473540 2.890127 2.194873 3.948852 4.203296 3.966532 1.106141 5.079235 5.482358 6.178091 6.335476 2.547510 2.516354 3.844413 3.816736 4.757380 4.596042 1.793193 0.000000 2.801063 3.563135 2.204420 4.198669 3.825682 4.714586 1.106555 5.467483 4.896824 6.264998 6.016162 3.697866 2.546698 2.685473 4.758382 5.652764 4.981964 1.793043 1.787679 0.000000 4.489435 2.965958 4.358690 2.175157 3.450751 3.444751 5.043483 1.097017 3.958792 2.188727 3.450109 2.982474 5.146374 5.426164 4.366683 2.945091 3.954632 4.642285 5.344063 6.045761 0.000000 2.876461 4.595978 4.279317 3.471190 2.194018 5.436802 4.956605 3.957738 1.095969 3.461979 2.189049 5.411918 4.999272 2.805268 6.334267 5.917727 5.033350 4.667898 6.007491 5.110276 5.054738 0.000000 5.301941 4.836832 5.822875 3.431895 3.914103 5.418671 6.494236 2.187687 3.457645 1.095184 2.180016 5.136731 6.715022 5.994588 6.480669 5.054987 5.519329 5.893584 7.103288 7.287013 2.521676 4.360182 0.000000 4.699323 5.417905 5.779218 3.911649 3.421240 6.160324 6.448566 3.447272 2.173227 2.176207 1.096572 6.028633 6.644516 5.010361 7.226298 6.200226 5.923197 5.892976 7.348984 6.910735 4.353141 2.508203 2.503755 0.000000 C10H13N 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 0 134.1137 AuxInfo=1/0/N:6,7,10,11,8,9,2,3,4,5,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3/rA:24NCCC3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s3;s4;s5;s8;s9s10;s2;s3;s1;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.8970044 0.9081313 0.7326616 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21591 LenC2= 4147 LenP2D= 14839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.20D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -442.794124063275 -442.870560992166 -0.076436928891 -443.003136775428 -0.132575783262 -443.000424549608 0.002712225820 -443.009934230168 -0.009509680560 -443.010195717606 -0.000261487438 -443.010205074758 -0.000009357152 -443.010207750443 -0.000002675685 -443.010137894291 0.000069856152 -443.010138041650 -0.000000147359 -443.010138110650 -0.000000069000 -443.010138189772 -0.000000079122 -443.010138200508 -0.000000010737 -443.010138200699 -0.000000000191 -443.010138200755 -0.000000000055 -443.010138200753 0.000000000002 -443.010138201 16 4.406209418587e+02 -2.223209578834e+03 7.422178043998e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760140. IVT= 75946 IEndB= 75946 NGot= 939524096 MDV= 896049565 LenX= 896049565 LenY= 896030628 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691277. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.12D-15 1.33D-09 XBig12= 2.78D+02 9.70D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.12D-15 1.33D-09 XBig12= 5.71D+01 1.12D+00. 72 vectors produced by pass 2 Test12= 5.12D-15 1.33D-09 XBig12= 2.56D-01 6.04D-02. 72 vectors produced by pass 3 Test12= 5.12D-15 1.33D-09 XBig12= 4.85D-05 8.51D-04. 36 vectors produced by pass 4 Test12= 5.12D-15 1.33D-09 XBig12= 8.45D-09 7.80D-06. 3 vectors produced by pass 5 Test12= 5.12D-15 1.33D-09 XBig12= 3.12D-13 4.64D-08. 1 vectors produced by pass 6 Test12= 5.12D-15 1.33D-09 XBig12= 1.96D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 328 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.166 0.850 110.431 4.496 12.271 75.161 264.879 6.958 209.218 18.692 46.694 128.029 (Enter /mnt/data/applications/G09/g09/l716.exe) PT862.300S 2018-01-26T03:24:19.000+01:00 -14.00022 -9.93708 -9.92952 -9.90790 -9.89222 -9.89219 -9.89183 -9.88928 -9.88759 -9.88365 -9.88171 -0.85939 -0.75008 -0.71752 -0.67288 -0.65161 -0.63226 -0.58211 -0.54242 -0.52296 -0.50919 -0.46535 -0.42242 -0.41635 -0.39920 -0.38117 -0.37156 -0.36884 -0.35970 -0.34726 -0.33472 -0.31604 -0.30935 -0.30598 -0.30534 -0.28362 -0.27522 -0.24768 -0.20730 -0.15521 -0.02341 -0.00563 0.06873 0.09126 0.09806 0.11063 0.11658 0.12356 0.12644 0.13551 0.14453 0.15386 0.15438 0.15948 0.16760 0.17069 0.18019 0.18764 0.19282 0.20886 0.22456 0.23174 0.24176 0.24769 0.26161 0.27082 0.28717 0.29894 0.30251 0.31186 0.32542 0.34270 0.35583 0.35926 0.36882 0.37621 0.38619 0.39250 0.40270 0.40550 0.40907 0.43339 0.44136 0.44957 0.45699 0.46294 0.46925 0.50716 0.52381 0.53494 0.53783 0.56610 0.61351 0.62829 0.63683 0.65260 0.67761 0.70702 0.73037 0.76633 0.81906 0.84552 0.89901 0.91445 0.92486 0.94182 0.98555 0.99844 1.01510 1.03586 1.05087 1.08044 1.08672 1.10513 1.11952 1.13060 1.15618 1.17284 1.20844 1.24702 1.31716 1.32230 1.39651 1.46733 1.52743 22.32304 22.52271 22.55372 22.59788 22.61955 22.64514 22.67572 22.68539 22.71104 22.80061 31.54597 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N C C C C C C C C C C H H H H H H H H H H H H H -0.416154 -0.218465 -0.117422 0.304686 0.224780 -0.722896 -0.714866 -0.430565 -0.380654 -0.267955 -0.206102 0.224407 0.223652 0.271971 0.209989 0.220846 0.237141 0.236177 0.217260 0.210081 0.233576 0.224036 0.219482 0.216994 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C C C C C C -0.144183 0.005943 0.106230 0.304686 0.224780 -0.054920 -0.051349 -0.196989 -0.156617 -0.048474 0.010892 0.00000 -7.57774606e-01 -3.06330334e-01 8.64340729e-02 1.46165640e+02 8.49576100e-01 1.10430728e+02 4.49635712e+00 1.22712509e+01 7.51607233e+01 -12.5968 -6.5730 -0.0008 -0.0007 -0.0004 10.2760 61.1327 120.1197 187.4415 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.1149 120.1154 187.4410 221.1829 243.4796 249.4790 307.2003 334.8087 411.5737 414.4093 452.8089 490.3975 547.5477 559.3864 597.6983 694.6043 735.7254 747.2203 763.5231 809.5185 841.9180 854.8189 920.5117 922.0464 960.7092 994.4950 996.0196 1018.9211 1036.9373 1070.2451 1097.1653 1117.8068 1135.0864 1165.9862 1176.2595 1202.5410 1265.2372 1285.6873 1293.7909 1301.4676 1338.3654 1366.7369 1379.6720 1384.7558 1423.2141 1458.3187 1469.4262 1470.5535 1473.3208 1476.2401 1487.3634 1602.8877 1625.1955 2971.2345 2974.5449 2997.5237 3002.3775 3066.3813 3070.8865 3079.7930 3083.4613 3117.0119 3123.4494 3140.4798 3160.3376 3563.5959 3.1963 3.3422 3.1398 1.9240 1.1852 1.0779 3.2812 2.4673 2.1988 1.7237 2.6479 3.9000 3.9286 3.8845 4.6745 3.8339 2.1987 1.7400 2.7765 2.1298 1.4063 4.2535 2.0266 1.4133 1.2969 1.6095 1.6897 2.0749 2.4372 2.1494 1.7695 2.0128 2.0951 1.0902 1.9896 1.3066 1.7209 1.2995 1.7726 1.5603 1.3497 2.1727 1.2542 1.2225 2.6717 2.3002 1.0664 1.0666 1.0990 1.1166 2.8925 6.5073 7.3465 1.0353 1.0353 1.0865 1.0857 1.0992 1.0995 1.1005 1.1003 1.0858 1.0890 1.0939 1.0998 1.0780 0.0070 0.0284 0.0650 0.0555 0.0414 0.0395 0.1824 0.1630 0.2194 0.1744 0.3199 0.5526 0.6939 0.7162 0.9839 1.0898 0.7012 0.5724 0.9537 0.8223 0.5873 1.8312 1.0118 0.7079 0.7052 0.9379 0.9877 1.2692 1.5440 1.4505 1.2550 1.4818 1.5904 0.8733 1.6219 1.1132 1.6231 1.2656 1.7482 1.5572 1.4245 2.3912 1.4066 1.3812 3.1884 2.8822 1.3566 1.3590 1.4055 1.4337 3.7702 9.8505 11.4325 5.3848 5.3970 5.7517 5.7664 6.0896 6.1092 6.1499 6.1634 6.2156 6.2595 6.3568 6.4722 8.0656 0.6289 2.6745 0.6623 0.3912 0.1170 0.2718 4.4752 4.7884 60.4838 76.4070 31.8000 16.5792 1.7040 0.9336 4.3751 7.3976 28.2361 73.4900 1.2211 0.9407 1.6627 3.7749 0.6713 2.6134 0.0762 9.7238 9.6797 8.6258 10.8549 0.6289 15.7286 14.7801 0.9293 2.5883 12.0176 3.6986 28.8740 5.0673 9.5725 18.4423 5.4724 51.0492 19.3275 9.6534 3.9745 42.6951 11.0937 10.6264 2.0899 1.2978 97.1529 1.6282 90.2318 31.5047 33.6822 46.0647 26.7674 28.3440 37.7290 51.1466 31.7730 7.2288 9.6933 36.4086 29.4119 15.1292 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 0.09 -0.12 -0.02 0.04 -0.04 -0.01 0.02 0.05 -0.03 0.01 0.01 -0.04 0.05 -0.07 0.03 -0.07 -0.16 0.24 -0.02 0.14 -0.03 -0.04 0.11 -0.04 0.03 -0.07 -0.04 -0.06 0.12 -0.05 -0.02 0.03 -0.05 0.13 -0.09 -0.12 -0.02 0.17 -0.04 0.09 -0.13 0.04 -0.05 -0.21 0.05 -0.07 -0.25 0.04 -0.19 -0.11 0.37 0.03 0.01 0.27 -0.08 0.27 0.28 -0.05 0.21 -0.03 -0.07 0.17 -0.05 0.06 -0.13 -0.05 -0.11 0.20 -0.05 -0.03 0.04 -0.01 -0.02 0.09 0.00 -0.02 0.03 -0.02 0.00 0.03 -0.02 -0.05 0.14 -0.01 -0.01 0.05 0.19 -0.12 -0.11 -0.15 0.04 0.00 -0.02 -0.04 0.14 0.01 0.08 -0.13 0.00 0.03 -0.01 0.01 0.11 -0.17 -0.09 0.08 -0.04 0.02 0.02 -0.02 -0.01 -0.01 0.01 0.21 -0.06 -0.28 0.22 -0.13 -0.14 0.30 -0.25 -0.03 -0.22 0.03 0.07 -0.17 0.07 -0.09 -0.16 0.05 -0.02 -0.04 -0.08 0.22 0.03 0.14 -0.25 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