Gaussian 09 GINC-KIMIK2035 CBGUSER 000264769 EM64L-G09RevD.01 5-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 249.61489999999986 0 1 AuxInfo=1/0/N:16,12,15,9,18,14,10,7,13,11,17,8,1,5,6,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:28ClNN2N2NN2C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;s2;s2s4;s7;s9;s3s8;s7;s5s10;s2s3;s12s13;s10;s1s6s11;s4s6;s9;s12;s14;s15;s16;s16;s16;s5;s5;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5248.inp" -scrdir="/scratch/" chk=000264769.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 000264769 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 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 3 2 2 2 2 2 0 0 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 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 R27 R28 R29 R30 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 14 15 16 16 16 18 17 7 8 14 11 14 8 18 13 26 27 17 18 9 12 11 10 19 13 16 17 15 20 15 21 22 23 24 25 28 1.7042 1.4372 1.4002 1.4346 1.4004 1.3384 1.3727 1.3507 1.4146 1.0096 1.0106 1.3462 1.3864 1.4082 1.4022 1.4534 1.3937 1.0901 1.4257 1.4936 1.4138 1.3926 1.0936 1.4097 1.0835 1.0894 1.1017 1.0986 1.099 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 7 7 8 11 8 13 13 26 17 2 2 9 2 2 4 7 7 10 9 9 13 3 3 8 7 7 15 5 5 10 2 2 3 12 12 13 10 10 10 23 23 24 1 1 6 4 4 6 2 2 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 8 14 14 14 18 26 27 27 18 9 12 12 4 11 11 10 19 19 13 16 16 8 17 17 15 20 20 10 15 15 3 21 21 13 22 22 23 24 25 24 25 25 6 11 11 6 28 28 127.7763 126.3159 105.9035 105.8846 114.3009 116.523 115.9496 111.9174 118.6446 119.0099 120.211 120.7789 130.8139 105.6728 123.5128 120.3332 120.1779 119.4833 119.1057 119.979 120.9107 109.8887 133.8468 116.2644 119.2637 120.7405 119.9922 120.8556 119.2071 119.7725 112.6487 121.5992 125.7478 120.7354 119.1906 120.0669 111.1578 111.8522 112.4872 108.0266 106.345 106.6623 118.7439 120.6265 120.6295 126.6448 117.7465 115.6086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 14 14 7 7 14 14 7 7 8 8 14 14 11 11 18 18 8 8 26 26 27 27 18 18 17 17 2 2 12 12 2 2 9 9 2 2 4 4 7 7 19 19 9 9 16 16 9 9 9 13 13 13 3 3 8 8 7 7 20 20 5 5 10 10 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 7 7 7 7 8 8 8 8 14 14 14 14 11 11 14 14 8 8 18 18 13 13 13 13 17 17 18 18 9 9 9 9 12 12 12 12 11 11 11 11 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 9 12 9 12 4 11 4 11 3 21 3 21 8 17 2 21 2 11 6 28 10 15 10 15 1 11 4 28 10 19 10 19 15 20 15 20 3 17 3 17 13 16 13 16 5 15 5 15 23 24 25 23 24 25 1 6 1 6 13 22 13 22 12 22 12 22 -146.0685 34.0935 33.0666 -146.7714 -1.3789 178.8618 179.3457 -0.4135 -178.9504 1.7596 0.3387 -178.9513 -0.1724 179.8985 -0.1004 179.1545 179.6471 -0.6308 0.3335 -179.7642 -27.6739 157.0021 -162.6511 22.0249 179.7888 -0.1735 0.0618 -179.8423 -178.6034 2.2675 1.2336 -177.8954 178.7609 -1.932 -1.0742 178.2329 0.3775 -179.6795 -179.404 0.539 -0.6139 -179.8391 178.5212 -0.704 -175.4318 -0.1341 3.786 179.0837 121.7678 -117.3866 2.637 -57.4431 63.4024 -176.574 -0.1403 179.8213 179.934 -0.1044 0.3159 179.3478 -178.9965 0.0354 175.6598 -3.3637 0.2843 -178.7392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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 28 28 28 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= 8778 NPrTT= 44958 LenC2= 7617 LenP2D= 25153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.40D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00498 0.00845 0.01068 0.01331 0.01379 0.01512 0.01624 0.01681 0.01734 0.01753 0.01781 0.01875 0.01896 0.02025 0.02046 0.02064 0.02078 0.02104 0.02118 0.02129 0.02176 0.02762 0.04730 0.07140 0.07205 0.14800 0.15905 0.15988 0.15997 0.15999 0.16001 0.16005 0.16027 0.16062 0.16141 0.19053 0.22411 0.23542 0.23638 0.24681 0.24837 0.24992 0.25003 0.25013 0.25078 0.25229 0.25457 0.27901 0.29004 0.33218 0.33433 0.33551 0.33816 0.33952 0.34400 0.34668 0.34851 0.35127 0.35718 0.39470 0.39888 0.40397 0.41200 0.42160 0.42729 0.43384 0.44035 0.44469 0.45574 0.45955 0.46243 0.46912 0.47783 0.48928 0.52235 0.54260 0.55567 0.60023 RFO step: Lambda=-6.32551525D-07. 1 2 3 0.00167820 0.00000170 0.00000000 0.00003117 0.00003114 0.00003114 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 R27 R28 R29 R30 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 A46 A47 A48 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 3.42463 2.72190 2.64999 2.66459 2.64832 2.53949 2.56771 2.57247 2.63594 1.91817 1.91986 2.53589 2.59963 2.67626 2.67235 2.72763 2.66244 2.07167 2.71048 2.86596 2.66782 2.65341 2.06429 2.69071 2.05488 2.07190 2.09540 2.09563 2.08328 2.06458 2.23807 2.20280 1.84220 1.81436 1.97466 2.11880 2.10267 2.06161 2.06618 2.08846 2.10605 2.08866 2.25300 1.83887 2.19132 2.12146 2.09244 2.06899 2.07231 2.11398 2.09677 1.93446 2.34703 2.00169 2.08613 2.09671 2.10019 2.10166 2.10032 2.08117 1.99483 2.11895 2.16895 2.11642 2.08185 2.08491 1.95000 1.95094 1.94224 1.87508 1.87052 1.87074 2.06201 2.10012 2.12105 2.21148 2.04384 2.02787 -2.57077 0.57818 0.55265 -2.58158 -0.02176 3.11769 3.13505 -0.00869 -3.11714 0.05575 0.00964 -3.10065 -0.00004 -3.13813 -0.00594 3.10333 3.13612 -0.00293 0.00320 -3.13745 -0.00501 -3.13880 3.12085 -0.01294 3.13969 -0.00110 -0.00133 3.13933 -3.11197 0.05641 0.02233 -3.09247 3.12281 -0.03804 -0.01142 3.11092 0.00571 -3.13863 -3.13793 0.00092 -0.01461 -3.13933 3.10054 -0.02418 -3.13743 -0.00355 -0.01254 3.12134 2.08955 -2.09167 -0.00060 -1.03494 1.06703 -3.12508 -0.00152 3.13925 -3.13951 0.00125 -0.00667 3.13909 -3.12897 0.01679 -3.13509 0.00233 0.01421 -3.13155 0.00008 -0.00004 0.00008 -0.00004 0.00020 0.00006 0.00004 0.00014 -0.00023 -0.00014 -0.00011 0.00019 -0.00004 -0.00003 0.00002 -0.00012 -0.00001 0.00002 0.00009 0.00003 -0.00006 -0.00002 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00003 0.00004 -0.00004 -0.00003 -0.00002 -0.00002 0.00005 -0.00005 0.00002 -0.00003 0.00001 -0.00004 0.00000 0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00004 0.00001 -0.00008 0.00006 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00001 0.00002 0.00001 -0.00006 -0.00003 0.00007 -0.00006 -0.00001 0.00000 0.00003 0.00004 0.00001 0.00002 -0.00007 0.00006 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00015 0.00007 -0.00016 0.00005 -0.00013 -0.00006 -0.00003 -0.00006 0.00022 0.00014 0.00014 0.00002 0.00002 0.00003 0.00002 0.00004 -0.00001 0.00000 -0.00006 -0.00003 -0.00003 0.00001 0.00000 -0.00005 -0.00005 0.00002 -0.00001 0.00003 0.00003 -0.00001 0.00003 0.00019 -0.00022 -0.00025 -0.00007 -0.00021 -0.00015 -0.00025 0.00001 0.00006 -0.00003 -0.00003 -0.00009 0.00005 0.00004 0.00000 0.00005 -0.00005 0.00000 0.00001 -0.00002 0.00012 -0.00015 0.00002 0.00001 0.00001 -0.00001 -0.00005 0.00001 0.00003 0.00029 -0.00015 -0.00015 -0.00001 0.00000 0.00001 -0.00006 0.00001 -0.00001 -0.00002 0.00006 0.00002 0.00003 0.00003 -0.00006 0.00006 -0.00003 -0.00003 -0.00003 -0.00025 0.00026 0.00004 0.00020 -0.00018 -0.00005 -0.00043 -0.00004 0.00032 0.00020 0.00056 -0.00041 0.00000 0.00013 -0.00024 -0.00066 -0.00021 0.00054 -0.00043 -0.00239 -0.00184 0.00082 0.00138 0.00011 0.00004 -0.00047 0.00048 0.00002 0.00008 0.00024 0.00030 -0.00008 0.00010 -0.00031 -0.00012 0.00054 0.00022 0.00017 -0.00014 0.00000 0.00007 -0.00005 0.00002 0.00037 -0.00018 0.00030 -0.00025 0.00038 0.00032 0.00034 0.00045 0.00039 0.00041 -0.00026 -0.00019 0.00016 0.00023 0.00013 0.00015 -0.00005 -0.00003 -0.00044 -0.00046 0.00011 0.00009 -0.00035 -0.00013 0.00016 -0.00005 0.00053 0.00006 0.00012 0.00017 -0.00054 -0.00028 -0.00024 0.00051 -0.00004 -0.00005 0.00006 -0.00052 0.00014 0.00007 0.00021 0.00021 0.00002 0.00006 0.00001 0.00016 0.00012 0.00002 0.00005 0.00006 -0.00006 -0.00001 0.00001 -0.00032 0.00032 0.00021 -0.00011 -0.00010 -0.00021 0.00032 -0.00020 -0.00001 -0.00004 0.00005 0.00000 -0.00001 0.00001 0.00007 -0.00015 0.00009 -0.00011 0.00003 0.00008 -0.00011 -0.00018 0.00029 -0.00001 -0.00006 0.00007 0.00000 -0.00001 0.00002 -0.00042 -0.00009 0.00051 -0.00002 0.00005 -0.00003 0.00005 -0.00011 -0.00015 -0.00003 0.00015 0.00011 -0.00020 0.00036 -0.00017 0.00017 -0.00002 -0.00016 0.00137 0.00173 0.00175 0.00211 0.00026 -0.00069 -0.00005 -0.00101 0.00005 -0.00014 0.00036 0.00017 -0.00112 -0.00012 0.00047 0.00066 -0.00164 -0.00051 0.00151 -0.00163 0.00240 0.00210 0.00264 0.00234 0.00010 0.00052 -0.00158 0.00154 0.00032 0.00018 -0.00004 -0.00018 0.00003 -0.00030 0.00039 0.00007 0.00136 0.00057 0.00045 -0.00034 -0.00020 -0.00014 -0.00007 -0.00001 -0.00020 0.00009 -0.00026 0.00003 -0.00212 -0.00220 -0.00224 -0.00206 -0.00214 -0.00218 -0.00028 -0.00070 0.00076 0.00033 -0.00050 -0.00066 -0.00017 -0.00034 0.00055 0.00072 0.00026 0.00042 -0.00050 -0.00006 0.00000 0.00000 0.00041 0.00000 0.00009 0.00012 -0.00032 -0.00013 -0.00010 0.00053 -0.00002 -0.00003 0.00008 -0.00048 0.00013 0.00007 0.00015 0.00018 -0.00001 0.00008 0.00001 0.00011 0.00007 0.00004 0.00005 0.00009 -0.00003 -0.00002 0.00004 -0.00014 0.00010 -0.00004 -0.00018 -0.00009 -0.00015 0.00028 -0.00019 0.00006 -0.00007 0.00002 -0.00009 0.00004 0.00005 0.00007 -0.00010 0.00004 -0.00011 0.00004 0.00006 0.00002 -0.00033 0.00031 0.00000 -0.00005 0.00005 -0.00005 0.00000 0.00005 -0.00013 -0.00024 0.00036 -0.00003 0.00005 -0.00002 0.00000 -0.00010 -0.00016 -0.00005 0.00021 0.00013 -0.00017 0.00040 -0.00023 0.00023 -0.00005 -0.00019 0.00134 0.00148 0.00201 0.00215 0.00046 -0.00087 -0.00010 -0.00143 0.00001 0.00018 0.00056 0.00073 -0.00153 -0.00012 0.00060 0.00041 -0.00230 -0.00071 0.00205 -0.00205 0.00001 0.00026 0.00346 0.00371 0.00022 0.00056 -0.00205 0.00202 0.00034 0.00026 0.00020 0.00012 -0.00005 -0.00019 0.00009 -0.00005 0.00190 0.00079 0.00063 -0.00048 -0.00019 -0.00006 -0.00012 0.00001 0.00017 -0.00008 0.00004 -0.00021 -0.00174 -0.00188 -0.00190 -0.00161 -0.00175 -0.00177 -0.00054 -0.00089 0.00091 0.00056 -0.00037 -0.00051 -0.00023 -0.00037 0.00011 0.00026 0.00037 0.00051 3.42413 2.72183 2.64999 2.66459 2.64873 2.53949 2.56779 2.57259 2.63562 1.91803 1.91976 2.53642 2.59961 2.67624 2.67243 2.72715 2.66258 2.07174 2.71063 2.86614 2.66782 2.65349 2.06430 2.69082 2.05495 2.07194 2.09545 2.09572 2.08325 2.06457 2.23811 2.20266 1.84231 1.81432 1.97448 2.11871 2.10252 2.06189 2.06599 2.08851 2.10598 2.08867 2.25291 1.83891 2.19136 2.12152 2.09234 2.06903 2.07220 2.11402 2.09683 1.93448 2.34670 2.00200 2.08613 2.09665 2.10024 2.10162 2.10032 2.08122 1.99469 2.11871 2.16932 2.11639 2.08190 2.08489 1.95000 1.95084 1.94207 1.87503 1.87073 1.87087 2.06185 2.10052 2.12082 2.21171 2.04379 2.02768 -2.56944 0.57966 0.55466 -2.57943 -0.02130 3.11682 3.13495 -0.01012 -3.11712 0.05594 0.01020 -3.09992 -0.00157 -3.13826 -0.00534 3.10374 3.13382 -0.00365 0.00525 -3.13950 -0.00501 -3.13854 3.12431 -0.00922 3.13990 -0.00054 -0.00338 3.14136 -3.11164 0.05667 0.02253 -3.09235 3.12276 -0.03823 -0.01133 3.11086 0.00761 -3.13784 -3.13730 0.00043 -0.01480 -3.13939 3.10042 -0.02417 -3.13726 -0.00364 -0.01250 3.12112 2.08780 -2.09355 -0.00250 -1.03655 1.06528 -3.12685 -0.00205 3.13836 -3.13860 0.00181 -0.00704 3.13858 -3.12919 0.01642 -3.13498 0.00258 0.01458 -3.13104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000046 0.007062 0.001678 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.172174e-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 R27 R28 R29 R30 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 14 15 16 16 16 18 17 7 8 14 11 14 8 18 13 26 27 17 18 9 12 11 10 19 13 16 17 15 20 15 21 22 23 24 25 28 1.8122 1.4404 1.4023 1.41 1.4014 1.3438 1.3588 1.3613 1.3949 1.0151 1.0159 1.3419 1.3757 1.4162 1.4141 1.4434 1.4089 1.0963 1.4343 1.5166 1.4118 1.4041 1.0924 1.4239 1.0874 1.0964 1.1088 1.109 1.1024 1.0925 -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 = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A46 A47 A48 7 7 8 11 8 13 13 26 17 2 2 9 2 2 4 7 7 10 9 9 13 3 3 8 7 7 15 5 5 10 2 2 3 12 12 13 10 10 10 23 23 24 1 1 6 4 4 6 2 2 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 8 14 14 14 18 26 27 27 18 9 12 12 4 11 11 10 19 19 13 16 16 8 17 17 15 20 20 10 15 15 3 21 21 13 22 22 23 24 25 24 25 25 6 11 11 6 28 28 128.232 126.2112 105.5505 103.9554 113.1394 121.3982 120.4743 118.1216 118.3834 119.6598 120.6678 119.6711 129.0873 105.3594 125.5532 121.5504 119.8879 118.5444 118.7347 121.122 120.1362 110.8367 134.4748 114.6883 119.5264 120.1324 120.3319 120.4165 120.3396 119.2424 114.2951 121.4066 124.2719 121.2618 119.2812 119.4566 111.727 111.7806 111.2819 107.4343 107.1728 107.1858 118.1447 120.3282 121.527 126.7084 117.1033 116.1883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 8 8 14 14 7 7 14 14 7 7 8 8 14 14 11 11 18 18 8 8 26 26 27 27 18 18 17 17 2 2 12 12 2 2 9 9 2 2 4 4 7 7 19 19 9 9 16 16 9 9 9 13 13 13 3 3 8 8 7 7 20 20 5 5 10 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 7 7 7 7 8 8 8 8 14 14 14 14 11 11 14 14 8 8 18 18 13 13 13 13 17 17 18 18 9 9 9 9 12 12 12 12 11 11 11 11 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 9 12 9 12 4 11 4 11 3 21 3 21 8 17 2 21 2 11 6 28 10 15 10 15 1 11 4 28 10 19 10 19 15 20 15 20 3 17 3 17 13 16 13 16 5 15 5 15 23 24 25 23 24 25 1 6 1 6 13 22 13 22 12 22 12 -147.2945 33.1274 31.6645 -147.9137 -1.2469 178.6303 179.6249 -0.4978 -178.5988 3.1945 0.5524 -177.6543 -0.0022 -179.8018 -0.3404 177.8074 179.6864 -0.1681 0.1836 -179.7626 -0.2872 -179.8402 178.8117 -0.7413 179.8907 -0.0629 -0.076 179.8706 -178.3028 3.2322 1.2796 -177.1854 178.9238 -2.1794 -0.6543 178.2425 0.327 -179.8303 -179.7901 0.0525 -0.8371 -179.8703 177.6479 -1.3854 -179.7614 -0.2035 -0.7183 178.8396 119.7222 -119.8436 -0.0342 -59.2976 61.1366 -179.0541 -0.087 179.8656 -179.8809 0.0717 -0.3821 179.8565 -179.2766 0.962 -179.6276 0.1334 0.8142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 249.61489999999986 AuxInfo=1/0/N:16,12,15,9,18,14,10,7,13,11,17,8,1,5,6,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:28ClNN2N2NN2C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;s2;s2s4;s7;s9;s3s8;s7;s5s10;s2s3;s12s13;s10;s1s6s11;s4s6;s9;s12;s14;s15;s16;s16;s16;s5;s5;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.981472 0.000000 3.284007 2.308282 0.000000 4.543276 2.521370 3.644467 0.000000 10.577838 5.648178 7.842405 6.702049 0.000000 2.631206 4.120636 3.758354 2.445805 9.102134 0.000000 6.396736 1.437236 3.684270 3.179398 4.210970 5.261138 0.000000 4.028459 1.400183 2.336321 1.372697 6.600466 2.746613 2.547875 0.000000 7.309925 2.451838 4.323463 4.461016 3.729528 6.438866 1.408151 3.724327 0.000000 8.663397 3.733642 5.704255 5.447435 2.470310 7.615775 2.430513 4.927922 1.393660 0.000000 2.712589 2.274274 1.400438 2.489911 7.872589 2.397977 3.684226 1.453384 4.651438 5.979434 0.000000 7.066651 2.461710 4.725960 3.158347 3.716208 5.503126 1.402217 3.078190 2.443347 2.829659 4.426286 0.000000 9.177642 4.235548 6.433438 5.434123 1.414577 7.789082 2.798512 5.223582 2.430633 1.425720 6.468638 2.435797 0.000000 4.564891 1.434575 1.338429 3.617736 6.598550 4.522505 2.562388 2.262596 3.047325 4.413849 2.186015 3.755329 5.202829 0.000000 8.452922 3.729610 6.009566 4.429734 2.436069 6.832869 2.411334 4.448359 2.803633 2.452741 5.798011 1.392572 1.409702 4.923463 0.000000 9.728645 4.951463 6.657469 6.815489 2.920447 8.886373 3.798047 6.204227 2.500717 1.493648 7.117796 4.323225 2.539988 5.361137 3.826848 0.000000 1.704247 3.589039 2.589033 2.839602 9.035105 1.346185 4.931469 2.435081 5.977246 7.271177 1.413778 5.473593 7.655316 3.586529 6.854948 8.444764 0.000000 3.919230 3.651600 4.106922 1.350709 8.018100 1.386419 4.498586 2.287959 5.754589 6.783236 2.731102 4.482338 6.773511 4.474819 5.731062 8.126902 2.350269 0.000000 7.107410 2.672076 4.014325 4.910076 4.614679 6.593431 2.171316 3.964218 1.090137 2.150854 4.595797 3.428875 3.420449 2.775017 3.893523 2.698700 5.953196 6.105211 0.000000 6.669593 2.701607 4.763042 2.568515 4.591645 4.878003 2.174839 2.830638 3.436939 3.923164 4.196888 1.093624 3.425561 4.040808 2.158208 5.416646 5.035188 3.780315 4.335322 0.000000 5.439404 2.204760 2.158684 4.614316 6.460136 5.600567 2.863352 3.292873 2.886083 4.159859 3.240556 4.142262 5.129826 1.083527 5.108344 4.880667 4.618710 5.541168 2.386429 4.628995 0.000000 9.089895 4.604807 6.864272 4.865928 2.662572 7.270464 3.396468 5.126474 3.892882 3.441975 6.517019 2.146107 2.170902 5.856603 1.089380 4.707569 7.452312 6.072668 4.982632 2.470566 6.105248 0.000000 10.380189 5.645161 7.433658 7.252529 2.848611 9.383021 4.450856 6.789304 3.242713 2.152372 7.779469 4.827241 2.843073 6.179893 4.170623 1.101729 9.045184 8.544726 3.478434 5.897012 5.793941 4.928773 0.000000 10.426935 5.612834 7.267901 7.563103 2.983899 9.648557 4.440871 6.920300 3.222398 2.158549 7.809608 4.848392 2.891715 5.940323 4.215321 1.098564 9.170094 8.894268 3.444147 5.925819 5.347681 4.993400 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7.466442 6.086654 4.999232 2.492118 6.111023 0.000000 10.516009 5.706638 7.477131 7.301746 2.894915 9.437161 4.511770 6.864798 3.286065 2.185097 7.828975 4.883725 2.881420 6.213542 4.217847 1.108838 9.090354 8.605639 3.502548 5.952319 5.813764 4.979455 0.000000 10.591407 5.697398 7.351475 7.609335 2.910593 9.712429 4.514176 7.009050 3.287443 2.185860 7.884437 4.896708 2.894630 6.019649 4.237699 1.108961 9.237427 8.953773 3.516014 5.972533 5.419604 5.005302 1.787779 0.000000 9.557409 4.979230 6.355878 7.020079 3.991703 8.903827 4.065536 6.275904 2.650984 2.174648 6.978881 4.881079 3.477796 5.106417 4.639870 1.102423 8.323728 8.291783 2.374976 5.952999 4.491851 5.610473 1.779522 1.779770 0.000000 11.315192 6.267625 8.355138 7.522280 1.015050 9.885771 4.847576 7.336643 4.071502 2.675655 8.515572 4.567553 2.109809 7.050272 3.372720 2.546952 9.726119 8.862719 4.783383 5.516154 6.762890 3.692231 2.364886 2.372344 3.639635 0.000000 11.182492 6.248080 8.494580 7.008995 1.015947 9.444032 4.824222 7.093578 4.543982 3.378208 8.408749 4.050796 2.101244 7.269582 2.653004 3.919206 9.485815 8.291584 5.498355 4.758647 7.196417 2.451435 3.842937 3.869852 5.007301 1.742014 0.000000 4.816201 4.560223 5.203325 2.098072 8.417455 2.100630 5.216698 3.265546 6.503309 7.427658 3.825972 4.967003 7.251517 5.483020 6.097947 8.828471 3.301301 1.092530 6.956081 4.149212 6.537700 6.278510 9.164195 9.602703 9.027116 9.267666 8.537149 0.000000 1.1521983 0.1704466 0.1516241 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= 198 198 198 198 199 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8778 NPrTT= 44958 LenC2= 7603 LenP2D= 25079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.14D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 197 198 198 198 199 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1195.78407142858 -1195.77891286386 0.005158564720 -1195.96898278145 -0.190069917597 -1195.96637789110 0.002604890353 -1196.03433730615 -0.067959415054 -1196.03989714449 -0.005559838339 -1196.04034356181 -0.000446417321 -1196.04043854439 -0.000094982575 -1196.04044686758 -0.000008323195 -1196.04048037031 -0.000033502726 -1196.04048052497 -0.000000154661 -1196.04048058870 -0.000000063728 -1196.04048077217 -0.000000183475 -1196.04048078456 -0.000000012387 -1196.04048078530 -0.000000000736 -1196.04048078546 -0.000000000161 -1196.04048078546 0.000000000004 -1196.04048079 17 1.191684880502e+03 -5.412925200552e+03 1.721507523182e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.31306450e+00 -4.13298157e-02 -4.37862770e-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 25 26 27 28 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.039683651 -0.025779499 -0.003858545 0.004443824 -0.006079254 -0.001196283 0.004879441 -0.007531344 -0.001052312 -0.014382918 -0.007812868 -0.002227158 0.008491826 -0.008499304 -0.006294467 -0.004255924 0.009664917 0.001850006 0.011347086 -0.005852382 0.000860681 0.016416642 0.002946701 0.000373947 0.006830446 0.001855182 -0.003078631 -0.003031008 0.001210957 -0.000830745 -0.016914583 0.002614312 -0.000286676 0.007319050 0.006594985 -0.004105802 -0.010830448 0.004683487 0.004634898 0.002336184 0.021125836 0.005857101 -0.000845785 0.003235303 0.000225422 -0.006388051 -0.004676755 0.006990233 -0.037430083 0.021220801 0.002854993 0.012065024 -0.001638408 0.000330224 0.000754217 -0.002914574 0.001703848 0.000398786 -0.001533374 0.000473991 -0.001276314 -0.001770345 -0.001315729 -0.002020839 0.003976067 -0.001169998 -0.003901259 0.001534474 0.002000394 -0.005840041 -0.001290781 -0.003904866 0.002720251 -0.001554811 -0.000483325 -0.008022902 -0.008477616 0.004891966 -0.000833548 0.011636865 -0.001624601 -0.001712725 -0.006888571 -0.001618566 0.039683651 0.009219664 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1196.05065596914 -1196.05067687300 -0.000020903854 -1196.05067411891 0.000002754089 -1196.05067748686 -0.000003367955 -1196.05067757805 -0.000000091188 -1196.05067758923 -0.000000011185 -1196.05067759165 -0.000000002417 -1196.05067759175 -0.000000000097 -1196.05067759180 -0.000000000053 -1196.05067759177 0.000000000037 -1196.05067759 10 1.191350572872e+03 -5.397511096174e+03 1.714041767957e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V -100.704197 -14.089976 -14.028468 -14.025058 -14.022576 -14.018018 -10.011957 -9.997024 -9.985384 -9.980991 -9.965627 -9.962860 -9.959571 -9.928890 -9.923055 -9.917926 -9.915421 -9.913151 -9.183020 -7.008921 -6.995641 -6.994048 -0.975299 -0.922811 -0.863297 -0.858297 -0.836902 -0.777114 -0.772594 -0.718530 -0.716618 -0.685679 -0.642481 -0.620616 -0.612214 -0.597466 -0.562589 -0.538937 -0.513851 -0.500173 -0.488886 -0.483376 -0.467225 -0.440145 -0.429796 -0.419711 -0.407471 -0.399933 -0.396040 -0.386252 -0.382186 -0.376726 -0.372525 -0.346004 -0.343680 -0.332597 -0.319972 -0.304363 -0.275297 -0.272213 -0.266924 -0.257463 -0.244934 -0.235637 -0.235137 -0.217535 -0.185016 -0.092308 -0.067009 -0.049416 -0.039629 -0.014280 -0.007671 0.037862 0.071789 0.074897 0.076835 0.090449 0.093452 0.109439 0.116989 0.125269 0.128279 0.134299 0.144363 0.151444 0.159637 0.163815 0.171971 0.179957 0.189513 0.201376 0.213807 0.220855 0.225327 0.235173 0.238694 0.242100 0.248409 0.267019 0.269540 0.275046 0.282956 0.290208 0.293169 0.300572 0.306234 0.322902 0.330624 0.332647 0.345522 0.353624 0.358290 0.362887 0.366287 0.370487 0.376550 0.382083 0.389972 0.397320 0.403122 0.408289 0.416155 0.422214 0.426352 0.434878 0.456381 0.472477 0.476172 0.490446 0.498528 0.515104 0.520052 0.531534 0.548878 0.553119 0.571620 0.589784 0.595630 0.605742 0.619279 0.626960 0.633217 0.646436 0.666178 0.671519 0.685092 0.695288 0.717251 0.719692 0.731205 0.742923 0.785825 0.792846 0.809783 0.827601 0.840670 0.864453 0.880154 0.886480 0.924732 0.928371 0.944075 0.955449 0.976209 0.995311 1.010111 1.042457 1.051627 1.065951 1.088690 1.100447 1.110043 1.129856 1.172198 1.196312 1.199787 1.215885 1.287245 1.317395 1.368578 1.393057 1.407671 1.441097 1.453813 1.511979 5.877686 5.901528 5.912772 8.838072 22.280904 22.352594 22.446874 22.479159 22.532339 22.548080 22.576571 22.614575 22.642264 22.676816 22.710705 22.778803 31.461540 31.487988 31.493759 31.508755 31.540434 217.742325 137.016826 22.044508 22.045655 22.046951 22.045508 22.046749 15.956158 15.953139 15.954742 15.956076 15.956670 15.951775 15.956274 15.955337 15.953745 15.954319 15.954672 15.956099 21.398363 20.478948 20.497074 20.498848 1.790992 1.866714 1.969560 1.889388 2.108017 1.689865 2.645761 1.787264 1.790927 1.800113 1.493985 1.817470 1.783583 1.711098 1.449312 1.816746 1.524477 1.501239 1.342190 1.578362 1.728600 1.191890 1.514951 1.410896 1.506898 1.347120 0.949355 1.809201 1.381036 1.329991 1.417931 1.370540 1.123084 1.449125 1.416157 1.426412 2.012583 1.952165 2.429201 1.552758 1.933247 1.206656 1.719745 2.006585 1.553663 1.795120 1.830536 1.428653 1.774023 2.727845 2.063475 1.276095 1.419351 2.146895 1.318561 1.822154 1.567168 1.220677 1.662188 1.377853 1.474848 1.450219 1.715909 1.461521 1.249857 1.691474 1.510056 1.728815 1.421722 2.024132 1.288736 1.425449 1.699356 1.317458 1.428381 1.585810 1.419816 1.350365 1.340467 1.452695 1.289919 1.243119 1.840676 1.548636 1.667972 1.538922 1.622123 1.929139 1.837571 2.070865 1.861298 1.735800 1.826129 1.898654 2.154586 2.059613 2.462646 2.089257 2.115130 1.691045 1.951152 2.153131 2.176929 2.334839 2.890125 1.801632 2.445024 2.048386 2.314573 1.949052 2.754476 1.915259 2.287717 3.494413 2.179609 1.985413 2.951221 2.340785 2.629837 2.809227 2.458177 2.397039 2.457342 2.486855 2.231797 2.421983 2.436058 2.613874 2.477497 2.426076 2.361692 2.754976 2.702514 2.594166 2.479584 2.603100 2.935662 2.808583 2.834730 2.536421 2.756869 2.746249 2.796207 2.933705 2.965772 2.787334 2.685349 2.794034 2.887846 2.879640 3.016013 3.521955 2.938198 2.734823 2.722742 2.716235 2.662159 2.767491 3.797207 3.486342 3.974522 3.758853 3.601205 4.197525 16.517339 16.514775 16.580501 34.870984 57.409972 57.409155 57.399928 57.398586 57.407035 57.406333 57.408152 57.396947 57.391849 57.392340 57.397517 57.383963 80.072361 80.070391 80.071618 80.068751 80.068337 561.957422 1.191350572872D+03 PT1735S Mon Mar 5 23:47:46 2018 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 26 27 28 Cl N N N N N C C C C C C C C C C C C H H H H H H H H H H 0.087441 -0.277633 -0.024553 -0.007716 -0.627842 0.046160 0.487542 0.101089 -0.595217 0.411524 0.097718 -0.368019 0.218303 -0.220880 -0.391930 -0.848929 -0.322246 -0.360006 0.250674 0.279284 0.276410 0.231843 0.244946 0.225879 0.242097 0.301644 0.293047 0.249370 0.00000 -14.01802 -10.01196 -9.99702 -9.98538 -9.98099 -9.96563 -9.96286 -9.95957 -9.92889 -9.92305 -9.91793 -9.91542 -9.91315 -9.18302 -7.00892 -6.99564 -6.99405 -0.97530 -0.92281 -0.86330 -0.85830 -0.83690 -0.77711 -0.77259 -0.71853 -0.71662 -0.68568 -0.64248 -0.62062 -0.61221 -0.59747 -0.56259 -0.53894 -0.51385 -0.50017 -0.48889 -0.48338 -0.46722 -0.44015 -0.42980 -0.41971 -0.40747 -0.39993 -0.39604 -0.38625 -0.38219 -0.37673 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-0.04024 0.40268 0.13876 0.08350 -0.78207 0.98653 -0.60663 -0.79836 0.37695 0.76156 -0.57898 0.01021 -0.22846 0.25394 0.13337 0.53603 -1.01001 0.87519 0.11620 -0.04364 0.58650 0.67719 -0.13585 0.29722 -0.61901 -0.25955 0.23206 -0.10302 -0.46520 0.81275 0.25387 -0.20750 0.36474 0.71324 1.94742 -1.95593 -2.66018 -0.17940 -0.30527 -0.00432 -0.57566 0.35928 -1.33754 0.68593 0.17446 0.41864 -0.00079 -0.01144 -0.03187 -0.08270 -0.10045 -0.10184 -0.03562 0.03842 -0.03133 -0.03741 -0.01227 -0.00413 0.00640 0.04482 0.00621 -0.01276 -0.02426 0.00515 -0.08503 0.00329 -0.03201 -0.01827 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74385 1.22398 0.97507 1.00958 1.09814 0.90590 1.78807 1.79750 1.80144 0.22839 0.22746 0.22770 0.73713 0.85915 0.90319 0.66976 0.83552 0.95135 1.15921 0.83097 0.83007 0.73251 0.98834 0.99179 1.10757 0.11905 0.09561 0.40879 1.15987 0.83019 0.89551 0.77494 0.97368 1.04024 0.87935 0.00416 0.18961 0.27496 1.15976 0.83029 0.88994 0.73785 1.07471 0.99195 0.86222 0.11909 0.06676 0.27676 1.15902 0.83141 0.80999 0.76175 0.95641 1.00619 1.19375 0.19813 0.24761 0.53042 1.15973 0.83036 0.88767 0.72273 1.11085 0.95912 0.86783 0.18465 -0.06321 0.27935 1.17428 0.81417 0.75553 0.30875 0.78686 0.93608 0.87988 -0.09466 -0.18065 0.14135 1.17428 0.81407 0.76827 0.27224 0.85753 0.89464 0.83919 0.07174 0.01291 0.19762 1.17434 0.81397 0.74699 0.58168 0.91667 0.91132 0.80124 0.13476 0.24615 0.24867 1.17432 0.81401 0.74843 0.38221 0.90685 0.87583 0.81696 -0.08459 -0.15706 0.17185 1.17427 0.81398 0.75964 0.34406 0.91696 0.86000 0.84604 -0.16663 0.10893 0.21505 1.17436 0.81405 0.75285 0.55658 0.93962 0.90493 0.77854 0.08442 0.12688 0.22495 1.17442 0.81399 0.76473 0.36560 0.83484 0.92224 0.80438 -0.03500 -0.12849 0.14613 1.17442 0.81414 0.78218 0.44828 0.89880 0.85388 0.81084 0.11442 0.12525 0.20492 1.17431 0.81412 0.74391 0.54844 0.90886 0.90772 0.81986 0.10989 0.14182 0.24995 1.17418 0.81432 0.72065 0.74235 0.90947 0.90673 0.91684 0.22132 0.22496 0.21019 1.17444 0.81403 0.74988 0.68437 0.84562 0.88086 0.80230 0.08718 0.05073 0.21996 1.17446 0.81421 0.78375 0.47631 0.83022 0.95695 0.77084 0.19441 0.15674 0.20455 0.51582 0.24130 0.51043 0.21201 0.51152 0.21254 0.51438 0.26250 0.50713 0.26248 0.50721 0.26394 0.51087 0.24805 0.49540 0.17790 0.49475 0.19386 0.51379 0.23161 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 26 27 28 Cl N N N N N C C C C C C C C C C C C H H H H H H H H H H 0.016796 -0.263912 -0.022521 -0.009307 -0.694679 0.060917 0.478413 0.097512 -0.575781 0.351193 0.127709 -0.357173 0.337166 -0.227130 -0.418885 -0.841023 -0.309370 -0.362441 0.242878 0.277559 0.275948 0.223116 0.230393 0.228848 0.241075 0.326703 0.311393 0.254605 0.00000 -3.72763137e+00 2.80194099e-01 -3.86136418e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.4747 0.7122 -0.0981 9.5019 -103.4447 -106.1497 -113.5987 2.2414 -0.7940 -4.3125 4.2863 1.5814 -5.8677 2.2414 -0.7940 -4.3125 -395.0696 45.8069 2.7026 -71.6507 37.6803 4.5759 -21.2057 7.3339 -2.2465 8.5763 -6821.2406 -1124.9657 -225.1270 -132.2928 -47.0024 118.2061 -3.3307 4.7621 9.0179 -1371.2124 -1314.2261 -236.5450 -57.2345 37.9248 35.9114 0 -1196.0506776 4.114E-9 9.299E-5 3.1867881,1.1756977,-4.3624857,1.6664478,-0.5903077,-3.2062646 C01 [X(C12H10Cl1N5)] -3.7276314 0.2801941 -0.0386136 @ 0.000086448 -0.000011041 0.000001256 -0.000061772 -0.000068609 0.000042815 0.000024343 -0.000186204 -0.000129404 -0.000169688 0.000032726 -0.000110799 0.000038010 0.000000654 0.000065425 0.000052382 0.000228564 -0.000042831 0.000019268 -0.000079319 0.000039880 0.000202651 -0.000042390 -0.000119133 0.000004846 0.000062417 0.000015310 0.000042980 -0.000061380 0.000000326 -0.000026760 0.000303148 0.000194433 -0.000041800 0.000015491 -0.000016854 -0.000275828 0.000094299 -0.000067505 -0.000073822 0.000032500 0.000014125 0.000058440 0.000021522 -0.000006534 -0.000023140 -0.000075022 0.000088451 -0.000194676 -0.000232126 -0.000053756 0.000155541 -0.000064846 0.000244791 0.000009721 -0.000012847 0.000016040 0.000010498 -0.000001770 -0.000005488 -0.000023502 0.000000167 -0.000006125 -0.000005092 0.000007784 0.000014539 0.000011791 0.000023147 -0.000005167 -0.000018015 0.000014495 -0.000012358 0.000012931 0.000018930 -0.000040368 0.000122372 0.000063628 -0.000035979 0.000062866 -0.000107249 -0.000013409 -0.000000993 0.000023334 -0.000071681 249.61489999999986 AuxInfo=1/0/N:16,12,15,9,18,14,10,7,13,11,17,8,1,5,6,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:28ClNN2N2NN2C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;s2;s2s4;s7;s9;s3s8;s7;s5s10;s2s3;s12s13;s10;s1s6s11;s4s6;s9;s12;s14;s15;s16;s16;s16;s5;s5;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000264769 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H10ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.61489999999986 0 1 AuxInfo=1/0/N:16,12,15,9,18,14,10,7,13,11,17,8,1,5,6,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:28ClNN2N2NN2C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;s2;s2s4;s7;s9;s3s8;s7;s5s10;s2s3;s12s13;s10;s1s6s11;s4s6;s9;s12;s14;s15;s16;s16;s16;s5;s5;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7996.inp" -scrdir="/scratch/" chk=000264769-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264769 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 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 3 2 2 2 2 2 0 0 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 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| 0.000285 0.000089 0.029071 0.008470 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.656904e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1296.0680607425 208 484 208 67 67 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 28 28 28 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 0 0 0 249.61489999999986 AuxInfo=1/0/N:16,12,15,9,18,14,10,7,13,11,17,8,1,5,6,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:28ClNN2N2NN2C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;s2;s2s4;s7;s9;s3s8;s7;s5s10;s2s3;s12s13;s10;s1s6s11;s4s6;s9;s12;s14;s15;s16;s16;s16;s5;s5;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.061628 0.000000 3.356444 2.313734 0.000000 4.640215 2.493091 3.646507 0.000000 10.695521 5.674903 7.860307 6.730762 0.000000 2.716474 4.100525 3.765226 2.446287 9.131489 0.000000 6.481598 1.440365 3.689802 3.151415 4.234823 5.242964 0.000000 4.105223 1.402313 2.342323 1.358773 6.649030 2.721496 2.557553 0.000000 7.407861 2.469651 4.336825 4.451024 3.726346 6.441180 1.416218 3.750114 0.000000 8.781171 3.771926 5.734309 5.461489 2.455365 7.638782 2.465518 4.976324 1.408905 0.000000 2.803747 2.263216 1.401434 2.492075 7.896816 2.403137 3.677900 1.443400 4.659092 6.007123 0.000000 7.170445 2.480388 4.754215 3.139415 3.734002 5.493313 1.414146 3.102661 2.447096 2.853724 4.440400 0.000000 9.306151 4.280090 6.476343 5.452406 1.394877 7.813740 2.840010 5.278065 2.446498 1.434326 6.505503 2.464552 0.000000 4.637063 1.410043 1.343840 3.574480 6.591731 4.497028 2.542150 2.239395 3.044872 4.428510 2.162938 3.753238 5.223857 0.000000 8.567872 3.758273 6.045041 4.427369 2.445310 6.836023 2.434857 4.484871 2.807241 2.465768 5.822143 1.404126 1.423864 4.931141 0.000000 9.870248 5.016532 6.710042 6.858560 2.904025 8.940319 3.857876 6.279888 2.548313 1.516600 7.171723 4.370256 2.557658 5.405994 3.857721 0.000000 1.812234 3.567137 2.594084 2.828689 9.052591 1.341934 4.912254 2.403888 5.977581 7.290705 1.411749 5.467589 7.678912 3.565416 6.860587 8.494173 0.000000 4.001598 3.632255 4.111370 1.361290 8.058782 1.375663 4.482008 2.270048 5.757241 6.809006 2.734095 4.472305 6.801297 4.441647 5.736084 8.182895 2.334169 0.000000 7.203848 2.692864 4.026468 4.906550 4.609287 6.603832 2.180553 3.992539 1.096280 2.159384 4.605920 3.440229 3.435995 2.781248 3.902963 2.737371 5.960921 6.114611 0.000000 6.771144 2.713495 4.793531 2.543108 4.614334 4.861391 2.178083 2.848050 3.438808 3.945982 4.211467 1.092374 3.453503 4.036295 2.171185 5.462435 5.025465 3.761550 4.345082 0.000000 5.506018 2.183724 2.152695 4.572364 6.431864 5.578790 2.837870 3.275197 2.871534 4.160008 3.219149 4.133516 5.138250 1.087396 5.107227 4.911154 4.601465 5.511120 2.380161 4.619766 0.000000 9.214132 4.640368 6.909874 4.875377 2.679237 7.281439 3.425998 5.170965 3.903625 3.458699 6.551517 2.163236 2.182868 5.871554 1.096405 4.737559 7.466442 6.086654 4.999232 2.492118 6.111023 0.000000 10.516009 5.706638 7.477131 7.301746 2.894914 9.437162 4.511771 6.864798 3.286065 2.185097 7.828976 4.883725 2.881420 6.213543 4.217847 1.108838 9.090353 8.605638 3.502548 5.952319 5.813764 4.979455 0.000000 10.591407 5.697398 7.351475 7.609335 2.910593 9.712429 4.514177 7.009050 3.287443 2.185861 7.884438 4.896709 2.894630 6.019650 4.237699 1.108961 9.237427 8.953773 3.516014 5.972534 5.419604 5.005302 1.787780 0.000000 9.557409 4.979230 6.355878 7.020080 3.991702 8.903828 4.065537 6.275904 2.650984 2.174648 6.978882 4.881079 3.477795 5.106418 4.639870 1.102422 8.323728 8.291783 2.374976 5.952999 4.491852 5.610473 1.779522 1.779770 0.000000 11.315192 6.267625 8.355137 7.522280 1.015049 9.885771 4.847575 7.336643 4.071502 2.675655 8.515572 4.567553 2.109809 7.050272 3.372720 2.546952 9.726118 8.862718 4.783382 5.516154 6.762890 3.692231 2.364885 2.372345 3.639635 0.000000 11.182492 6.248079 8.494580 7.008995 1.015948 9.444032 4.824222 7.093577 4.543982 3.378208 8.408749 4.050796 2.101243 7.269583 2.653004 3.919206 9.485815 8.291583 5.498355 4.758646 7.196417 2.451435 3.842937 3.869852 5.007300 1.742014 0.000000 4.816201 4.560224 5.203326 2.098072 8.417456 2.100630 5.216698 3.265547 6.503309 7.427658 3.825972 4.967003 7.251517 5.483021 6.097947 8.828471 3.301302 1.092531 6.956082 4.149213 6.537700 6.278510 9.164195 9.602704 9.027116 9.267666 8.537148 0.000000 C12H10ClN5 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 0 0 0 249.61489999999986 AuxInfo=1/0/N:16,12,15,9,18,14,10,7,13,11,17,8,1,5,6,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:28ClNN2N2NN2C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;;;;;s2;s2s4;s7;s9;s3s8;s7;s5s10;s2s3;s12s13;s10;s1s6s11;s4s6;s9;s12;s14;s15;s16;s16;s16;s5;s5;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1521983 0.1704466 0.1516241 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= 8778 NPrTT= 44958 LenC2= 7603 LenP2D= 25079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.14D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 197 198 198 198 199 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1195.80790844746 -1195.79059959447 0.017308853000 -1195.98104831157 -0.190448717101 -1195.99267390745 -0.011625595881 -1196.04507097458 -0.052397067132 -1196.05003221828 -0.004961243698 -1196.05050003595 -0.000467817677 -1196.05057736515 -0.000077329197 -1196.05058835494 -0.000010989786 -1196.05066628227 -0.000077927334 -1196.05066618701 0.000000095264 -1196.05066653067 -0.000000343665 -1196.05066664881 -0.000000118134 -1196.05066667053 -0.000000021722 -1196.05066667125 -0.000000000721 -1196.05066667147 -0.000000000223 -1196.05066667150 -0.000000000025 -1196.05066667 17 1.191350690388e+03 -5.397511327550e+03 1.714041909748e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 402653184 MDV= 166264235 LenX= 166264235 LenY= 166220530 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= 21736 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810786. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.09D-14 1.15D-09 XBig12= 7.69D+02 1.55D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.09D-14 1.15D-09 XBig12= 1.95D+02 2.44D+00. 84 vectors produced by pass 2 Test12= 1.09D-14 1.15D-09 XBig12= 1.45D+00 2.33D-01. 84 vectors produced by pass 3 Test12= 1.09D-14 1.15D-09 XBig12= 2.10D-03 7.34D-03. 67 vectors produced by pass 4 Test12= 1.09D-14 1.15D-09 XBig12= 5.68D-07 9.12D-05. 17 vectors produced by pass 5 Test12= 1.09D-14 1.15D-09 XBig12= 4.34D-11 7.48D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.15D-09 XBig12= 1.12D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 422 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.205 -3.429 174.393 0.133 0.359 80.252 560.029 -20.635 389.363 0.578 6.243 131.242 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1730S Mon Mar 5 23:55:45 2018 -100.70420 -14.08997 -14.02846 -14.02505 -14.02257 -14.01802 -10.01196 -9.99703 -9.98538 -9.98098 -9.96562 -9.96286 -9.95957 -9.92889 -9.92305 -9.91792 -9.91542 -9.91315 -9.18302 -7.00892 -6.99564 -6.99405 -0.97530 -0.92281 -0.86330 -0.85829 -0.83690 -0.77711 -0.77259 -0.71853 -0.71662 -0.68568 -0.64248 -0.62061 -0.61221 -0.59746 -0.56259 -0.53894 -0.51385 -0.50017 -0.48888 -0.48337 -0.46722 -0.44014 -0.42979 -0.41971 -0.40747 -0.39993 -0.39604 -0.38625 -0.38219 -0.37672 -0.37252 -0.34600 -0.34368 -0.33260 -0.31997 -0.30436 -0.27529 -0.27221 -0.26693 -0.25746 -0.24493 -0.23563 -0.23514 -0.21753 -0.18502 -0.09231 -0.06701 -0.04942 -0.03963 -0.01428 -0.00767 0.03787 0.07179 0.07490 0.07684 0.09045 0.09345 0.10944 0.11699 0.12527 0.12828 0.13430 0.14437 0.15145 0.15965 0.16382 0.17198 0.17996 0.18952 0.20138 0.21381 0.22087 0.22533 0.23519 0.23869 0.24210 0.24841 0.26703 0.26955 0.27505 0.28296 0.29022 0.29317 0.30057 0.30624 0.32291 0.33063 0.33265 0.34552 0.35363 0.35829 0.36290 0.36629 0.37049 0.37655 0.38208 0.38998 0.39732 0.40312 0.40831 0.41617 0.42221 0.42635 0.43487 0.45638 0.47249 0.47618 0.49045 0.49853 0.51511 0.52006 0.53155 0.54888 0.55312 0.57162 0.58978 0.59563 0.60575 0.61928 0.62696 0.63321 0.64644 0.66618 0.67151 0.68509 0.69528 0.71725 0.71969 0.73121 0.74293 0.78582 0.79284 0.80979 0.82760 0.84067 0.86446 0.88016 0.88648 0.92474 0.92838 0.94408 0.95546 0.97623 0.99532 1.01011 1.04246 1.05163 1.06594 1.08869 1.10043 1.11005 1.12986 1.17221 1.19633 1.19979 1.21588 1.28724 1.31740 1.36858 1.39306 1.40767 1.44108 1.45382 1.51198 5.87770 5.90153 5.91277 8.83809 22.28091 22.35259 22.44688 22.47916 22.53234 22.54808 22.57657 22.61458 22.64227 22.67681 22.71071 22.77881 31.46154 31.48799 31.49377 31.50876 31.54044 217.74233 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 26 27 28 Cl N N N N N C C C C C C C C C C C C H H H H H H H H H H 0.016801 -0.263877 -0.022509 -0.009316 -0.694703 0.060895 0.478327 0.097501 -0.575752 0.351228 0.127652 -0.357155 0.337243 -0.227133 -0.418905 -0.841015 -0.309343 -0.362406 0.242862 0.277549 0.275950 0.223118 0.230387 0.228843 0.241067 0.326697 0.311389 0.254606 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 16 17 18 Cl N N N N N C C C C C C C C C C C C 0.016801 -0.263877 -0.022509 -0.009316 -0.056617 0.060895 0.478327 0.097501 -0.332890 0.351228 0.127652 -0.079607 0.337243 0.048817 -0.195787 -0.140719 -0.309343 -0.107800 0.00000 -3.73445258e+00 1.62631438e-01 -5.05898149e-02 3.05204911e+02 -3.42857804e+00 1.74393453e+02 1.32708823e-01 3.59120591e-01 8.02515116e+01 -6.3131 -4.8124 -0.0017 -0.0008 0.0015 2.5634 27.4056 39.8453 69.5728 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 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|A|A|A|A|A|A|A|A|A 27.3500 39.8417 69.5714 117.3159 159.9415 178.6307 185.2407 205.4116 216.7981 247.7712 282.0689 307.1154 335.0505 348.2917 379.9856 382.9350 410.3454 438.2497 459.3869 524.2282 538.2558 551.2752 572.5740 588.6093 624.0928 644.8433 652.4972 666.5776 728.5686 762.2322 786.4739 797.5084 813.7323 838.9498 865.6298 882.0543 897.5704 912.3858 939.1736 981.8746 1012.1999 1040.0091 1042.9161 1108.6181 1138.3890 1156.7627 1169.4081 1194.0928 1237.4534 1270.4018 1289.2700 1308.3851 1311.6409 1326.7856 1368.2597 1387.5786 1398.6755 1404.7005 1433.1991 1451.5612 1473.6221 1484.9586 1496.7146 1519.6226 1558.3232 1590.1359 1630.3469 1646.5330 2955.5799 3023.5361 3086.5514 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