Gaussian 09 GINC-KIMIK2101 CBGUSER 000155747 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.11979999999994 0 1 AuxInfo=1/0/N:13,6,7,11,12,10,4,8,9,5,2,3,1/E:(2,3)/CRV:6.3,8.3,9.3,10.3,11.2,12.2/rA:29ON2N2CC3CCC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s2;s1s3;s8s9;s8;s1;s12;s4;s6;s6;s6;s7;s7;s7;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22999.inp" -scrdir="/scratch/" chk=000155747.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000155747 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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 1 1 2 2 3 3 4 4 4 4 6 6 6 7 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 9 12 5 8 5 9 5 6 7 14 15 16 17 18 19 20 10 11 10 21 22 23 24 13 25 26 27 28 29 1.3697 1.4228 1.3352 1.3492 1.3351 1.3493 1.5174 1.5307 1.5307 1.0983 1.0958 1.0952 1.0956 1.0957 1.0952 1.0957 1.3799 1.4918 1.3799 1.083 1.0947 1.095 1.0947 1.5138 1.0967 1.0968 1.0936 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 9 5 5 5 5 5 6 6 7 2 2 3 4 4 4 15 15 16 4 4 4 18 18 19 2 2 10 1 1 3 8 8 9 8 8 8 22 22 23 1 1 1 13 13 25 12 12 12 27 27 28 1 2 3 4 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 8 9 6 7 14 7 14 14 3 4 4 15 16 17 16 17 17 18 19 20 19 20 20 10 11 11 3 10 10 9 21 21 22 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 116.7653 113.9516 113.9464 111.5713 111.5803 108.0049 110.8627 107.2923 107.2954 128.9619 115.5199 115.5182 111.6753 110.7042 110.8586 107.8588 107.6755 107.9139 110.8603 110.701 111.6749 107.9162 107.6714 107.8627 123.7463 116.7259 119.5278 117.0562 119.1946 123.7491 115.6447 122.3968 121.9585 110.3614 111.0579 110.3612 107.9478 109.0936 107.9395 109.0131 110.1233 110.1858 109.0612 108.9522 109.4789 110.9679 110.6223 110.6186 108.8246 108.8118 106.8801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 9 8 8 5 5 9 9 5 5 6 6 7 7 14 14 5 5 5 7 7 7 14 14 14 5 5 5 6 6 6 14 14 14 2 2 11 11 2 2 2 10 10 10 1 1 3 3 1 1 1 25 25 25 26 26 26 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 9 9 12 12 12 5 5 8 8 5 5 9 9 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 10 10 10 10 13 13 13 13 13 13 13 13 13 3 10 13 25 26 3 4 10 11 2 4 1 10 2 3 2 3 2 3 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 9 21 9 21 22 23 24 22 23 24 8 21 8 21 27 28 29 27 28 29 27 28 29 0.0157 -179.997 179.3929 -60.9942 59.8756 0.016 -179.9921 0.0059 -179.9971 -0.0122 179.9958 179.9729 -0.0137 -117.6942 62.2988 117.6815 -62.3254 -0.0109 179.9822 -63.853 175.9478 56.2188 61.1717 -59.0275 -178.7565 178.0354 57.8362 -61.8929 -56.2269 -175.9578 63.8406 178.7534 59.0225 -61.1791 61.8917 -57.8391 -178.0408 -0.0277 -179.9937 179.9754 0.0094 -119.6739 0.0027 119.6687 60.3233 179.9998 -60.3341 -179.9544 0.0117 0.0319 179.9981 179.9918 -59.1159 59.1181 59.7225 -179.3851 -61.1512 -59.7283 61.1641 179.398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30702 LenC2= 5719 LenP2D= 19192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.34D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00360 0.00361 0.00536 0.00583 0.00874 0.01385 0.01474 0.01688 0.02092 0.02306 0.02355 0.02357 0.02389 0.02523 0.04003 0.04734 0.04852 0.05536 0.05547 0.05553 0.05655 0.05655 0.05705 0.05824 0.05887 0.07323 0.07434 0.10888 0.13541 0.15576 0.15936 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16088 0.16193 0.16702 0.17999 0.20113 0.22222 0.23691 0.24902 0.25000 0.25039 0.25986 0.27427 0.29359 0.29535 0.29868 0.31201 0.33022 0.33883 0.34044 0.34053 0.34154 0.34158 0.34167 0.34194 0.34211 0.34218 0.34235 0.34254 0.34279 0.34289 0.34385 0.34601 0.34889 0.35717 0.46938 0.47614 0.51443 0.52825 0.54006 0.57399 0.59940 RFO step: Lambda=-1.58594046D-06. 1 2 0.00089130 0.00000042 0.00000041 0.00000025 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 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 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.61090 2.82058 2.58155 2.61006 2.59365 2.56352 2.87405 2.93082 2.93082 2.08790 2.08724 2.08891 2.08832 2.08832 2.08891 2.08724 2.66420 2.85819 2.68013 2.06391 2.08949 2.07956 2.08949 2.88227 2.08845 2.08837 2.08894 2.08510 2.08510 2.04588 2.04838 2.03752 1.92978 1.92977 1.84972 1.93682 1.90779 1.90777 2.18257 2.05650 2.04411 1.92218 1.92386 1.94238 1.89570 1.89122 1.88736 1.94239 1.92386 1.92218 1.88736 1.89123 1.89569 2.11633 2.03968 2.12718 2.09191 2.04966 2.14161 2.03996 2.13641 2.10681 1.94028 1.91043 1.94026 1.90038 1.87104 1.90038 1.85460 1.89566 1.89584 1.96609 1.96632 1.88321 1.91464 1.93604 1.93597 1.89185 1.89183 1.89237 0.00073 -3.14082 3.13879 -1.02499 1.01901 0.00008 3.14155 0.00000 3.14159 -0.00009 -3.14157 -3.14152 0.00003 -2.06554 1.07594 2.06555 -1.07614 0.00001 3.14150 -1.06367 3.12808 1.03407 1.08433 -1.00710 -3.10112 -3.09347 1.09828 -0.99573 -1.03397 -3.12798 1.06379 3.10121 1.00720 -1.08422 0.99582 -1.09819 3.09358 -0.00006 3.14152 3.14154 -0.00006 -2.10018 -0.00007 2.10003 1.04141 3.14152 -1.04157 3.14159 0.00001 0.00004 -3.14153 3.14096 -1.05270 1.05150 1.06727 -3.12639 -1.02220 -1.06818 1.02135 3.12555 0.00019 0.00036 -0.00053 0.00029 0.00004 0.00017 0.00014 -0.00009 -0.00009 0.00002 0.00001 0.00001 0.00003 0.00003 0.00001 0.00001 -0.00009 -0.00003 0.00010 -0.00001 -0.00002 0.00004 -0.00002 0.00003 -0.00008 -0.00007 -0.00002 0.00004 0.00004 0.00017 0.00002 0.00005 -0.00002 -0.00002 0.00005 0.00007 -0.00004 -0.00004 0.00008 0.00005 -0.00013 0.00010 0.00001 0.00001 -0.00006 -0.00005 -0.00001 0.00001 0.00001 0.00010 -0.00001 -0.00005 -0.00006 -0.00002 0.00005 -0.00002 0.00015 0.00001 -0.00016 0.00003 0.00001 -0.00005 -0.00003 0.00009 -0.00003 -0.00005 0.00007 -0.00005 0.00006 0.00000 0.00000 -0.00008 -0.00008 0.00010 0.00006 0.00004 0.00005 -0.00004 -0.00004 -0.00009 0.00000 -0.00001 0.00001 -0.00005 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00016 0.00111 -0.00040 0.00039 -0.00008 -0.00010 0.00016 0.00008 0.00008 -0.00004 -0.00001 -0.00014 -0.00005 -0.00005 -0.00014 -0.00001 -0.00047 0.00027 0.00020 -0.00013 -0.00005 -0.00009 -0.00005 -0.00027 -0.00016 -0.00015 -0.00013 -0.00003 -0.00003 -0.00036 0.00025 -0.00003 0.00002 0.00002 0.00005 -0.00001 -0.00004 -0.00004 -0.00007 0.00032 -0.00025 0.00024 -0.00004 0.00002 -0.00014 -0.00005 -0.00004 0.00002 -0.00004 0.00024 -0.00004 -0.00005 -0.00013 -0.00026 0.00011 0.00015 0.00020 -0.00022 0.00002 0.00009 0.00005 -0.00014 0.00015 0.00011 0.00015 -0.00018 -0.00006 -0.00018 -0.00048 -0.00050 -0.00053 0.00036 0.00033 0.00072 0.00010 0.00017 0.00016 -0.00013 -0.00013 -0.00019 -0.00010 -0.00004 0.00024 0.00012 0.00042 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00003 -0.00003 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00097 0.00101 0.00108 0.00100 0.00105 0.00112 0.00092 0.00096 0.00103 -0.00108 -0.00101 -0.00097 -0.00112 -0.00105 -0.00101 -0.00104 -0.00097 -0.00093 -0.00001 0.00000 -0.00001 0.00000 0.00006 0.00000 -0.00006 0.00005 0.00000 -0.00006 -0.00003 -0.00004 0.00003 0.00003 0.00002 0.00003 0.00001 0.00073 0.00074 0.00072 -0.00075 -0.00074 -0.00076 0.00021 0.00065 -0.00084 0.00028 0.00023 0.00019 0.00028 -0.00042 -0.00042 0.00010 0.00002 0.00016 0.00013 0.00013 0.00016 0.00002 0.00007 -0.00041 0.00016 0.00009 -0.00001 0.00022 -0.00001 0.00019 -0.00017 -0.00015 0.00007 0.00014 0.00014 0.00053 -0.00037 0.00013 0.00008 0.00009 0.00049 0.00044 -0.00056 -0.00055 0.00043 -0.00005 -0.00038 0.00041 0.00006 0.00003 -0.00026 -0.00023 -0.00003 0.00003 0.00007 0.00041 -0.00003 -0.00024 -0.00026 0.00017 -0.00009 -0.00008 0.00040 0.00014 -0.00054 0.00018 0.00013 -0.00031 -0.00030 0.00032 -0.00029 -0.00024 0.00075 -0.00024 0.00037 0.00017 0.00015 -0.00062 -0.00067 0.00063 0.00057 0.00003 0.00007 0.00002 0.00002 -0.00071 -0.00007 -0.00037 0.00067 0.00024 0.00117 -0.00014 0.00010 0.00005 0.00009 0.00008 -0.00016 -0.00024 0.00007 0.00028 0.00050 -0.00039 -0.00017 -0.00006 0.00016 -0.00118 -0.00116 -0.00118 -0.00071 -0.00068 -0.00071 -0.00149 -0.00146 -0.00149 0.00111 0.00108 0.00110 0.00064 0.00061 0.00063 0.00142 0.00140 0.00141 0.00008 0.00007 0.00005 0.00004 0.00025 -0.00003 -0.00030 0.00028 0.00001 -0.00027 0.00015 0.00016 -0.00015 -0.00014 0.00010 0.00051 -0.00033 0.00000 0.00041 -0.00043 0.00014 0.00055 -0.00029 0.00036 0.00175 -0.00124 0.00067 0.00015 0.00010 0.00044 -0.00034 -0.00034 0.00006 0.00001 0.00002 0.00008 0.00008 0.00002 0.00001 -0.00040 -0.00014 0.00036 -0.00004 -0.00006 0.00013 -0.00006 -0.00008 -0.00033 -0.00029 -0.00007 0.00011 0.00011 0.00017 -0.00012 0.00010 0.00010 0.00011 0.00053 0.00043 -0.00060 -0.00059 0.00036 0.00027 -0.00063 0.00065 0.00002 0.00005 -0.00040 -0.00028 -0.00008 0.00005 0.00003 0.00064 -0.00008 -0.00028 -0.00039 -0.00009 0.00002 0.00007 0.00060 -0.00008 -0.00052 0.00027 0.00018 -0.00045 -0.00016 0.00043 -0.00015 -0.00041 0.00069 -0.00042 -0.00011 -0.00033 -0.00038 -0.00026 -0.00034 0.00136 0.00067 0.00020 0.00023 -0.00011 -0.00012 -0.00091 -0.00017 -0.00041 0.00092 0.00037 0.00159 -0.00013 0.00009 0.00004 0.00007 0.00009 -0.00013 -0.00020 0.00004 0.00030 0.00050 -0.00039 -0.00019 -0.00005 0.00015 -0.00022 -0.00015 -0.00010 0.00030 0.00036 0.00041 -0.00057 -0.00050 -0.00045 0.00003 0.00007 0.00013 -0.00048 -0.00044 -0.00038 0.00038 0.00043 0.00049 0.00007 0.00007 0.00004 0.00004 0.00031 -0.00002 -0.00036 0.00034 0.00000 -0.00033 0.00012 0.00012 -0.00012 -0.00012 0.00011 0.00054 -0.00032 0.00073 0.00115 0.00030 -0.00061 -0.00019 -0.00105 2.61126 2.82234 2.58031 2.61073 2.59380 2.56362 2.87449 2.93048 2.93049 2.08796 2.08725 2.08893 2.08840 2.08840 2.08893 2.08725 2.66379 2.85805 2.68049 2.06387 2.08944 2.07969 2.08944 2.88220 2.08812 2.08808 2.08888 2.08520 2.08521 2.04605 2.04826 2.03762 1.92988 1.92988 1.85025 1.93725 1.90719 1.90718 2.18292 2.05678 2.04348 1.92282 1.92388 1.94243 1.89531 1.89094 1.88728 1.94244 1.92388 1.92283 1.88728 1.89094 1.89529 2.11624 2.03970 2.12724 2.09251 2.04958 2.14109 2.04023 2.13659 2.10637 1.94013 1.91086 1.94012 1.89997 1.87173 1.89997 1.85449 1.89533 1.89546 1.96583 1.96598 1.88457 1.91531 1.93624 1.93620 1.89174 1.89172 1.89146 0.00055 -3.14122 3.13971 -1.02462 1.02060 -0.00005 -3.14154 0.00004 -3.14153 0.00000 3.14149 3.14147 0.00007 -2.06524 1.07645 2.06516 -1.07633 -0.00004 -3.14153 -1.06388 3.12793 1.03397 1.08463 -1.00674 -3.10071 -3.09404 1.09778 -0.99619 -1.03395 -3.12791 1.06392 3.10073 1.00677 -1.08459 0.99621 -1.09776 3.09407 0.00001 3.14159 3.14158 -0.00002 -2.09987 -0.00009 2.09967 1.04175 3.14152 -1.04190 -3.14147 0.00013 -0.00007 3.14154 3.14107 -1.05216 1.05118 1.06800 -3.12524 -1.02190 -1.06879 1.02116 3.12450 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000528 0.000079 0.004102 0.000891 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.607994e-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 1 1 2 2 3 3 4 4 4 4 6 6 6 7 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 9 12 5 8 5 9 5 6 7 14 15 16 17 18 19 20 10 11 10 21 22 23 24 13 25 26 27 28 29 1.3816 1.4926 1.3661 1.3812 1.3725 1.3566 1.5209 1.5509 1.5509 1.1049 1.1045 1.1054 1.1051 1.1051 1.1054 1.1045 1.4098 1.5125 1.4183 1.0922 1.1057 1.1005 1.1057 1.5252 1.1052 1.1051 1.1054 1.1034 1.1034 -DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-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 A49 A50 A51 9 5 5 5 5 5 6 6 7 2 2 3 4 4 4 15 15 16 4 4 4 18 18 19 2 2 10 1 1 3 8 8 9 8 8 8 22 22 23 1 1 1 13 13 25 12 12 12 27 27 28 1 2 3 4 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 8 9 6 7 14 7 14 14 3 4 4 15 16 17 16 17 17 18 19 20 19 20 20 10 11 11 3 10 10 9 21 21 22 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 117.2201 117.3634 116.7414 110.568 110.5678 105.9812 110.9718 109.308 109.3074 125.0519 117.829 117.1191 110.1327 110.229 111.2902 108.6158 108.3587 108.1378 111.2906 110.2288 110.1331 108.1376 108.3593 108.6148 121.2569 116.8648 121.8783 119.8578 117.4371 122.7051 116.8813 122.4071 120.7116 111.1701 109.4598 111.1689 108.884 107.203 108.884 106.261 108.6132 108.6237 112.6485 112.662 107.9 109.7006 110.9269 110.9227 108.3949 108.3941 108.4247 -DE/DX = 0.0002|-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|-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 = -0.0001|-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 = -0.0001|-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 = -0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 12 12 9 9 9 8 8 5 5 9 9 5 5 6 6 7 7 14 14 5 5 5 7 7 7 14 14 14 5 5 5 6 6 6 14 14 14 2 2 11 11 2 2 2 10 10 10 1 1 3 3 1 1 1 25 25 25 26 26 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 9 9 12 12 12 5 5 8 8 5 5 9 9 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 10 10 10 10 13 13 13 13 13 13 13 13 3 10 13 25 26 3 4 10 11 2 4 1 10 2 3 2 3 2 3 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 9 21 9 21 22 23 24 22 23 24 8 21 8 21 27 28 29 27 28 29 27 28 0.0416 -179.9556 179.8396 -58.7276 58.385 0.0043 -180.0022 0.0002 -180.0003 -0.0052 180.0014 180.0044 0.0015 -118.3469 61.647 118.3475 -61.6585 0.0008 -180.0053 -60.9436 179.2258 59.2478 62.1277 -57.7029 -177.6809 -177.2428 62.9266 -57.0514 -59.2422 -179.2201 60.9505 177.6864 57.7085 -62.121 57.0565 -62.9214 177.2491 -0.0034 179.9958 179.9971 -0.0037 -120.3312 -0.0039 120.3226 59.6684 179.9956 -59.6778 -180.0003 0.0005 0.0025 180.0033 179.9638 -60.3151 60.2464 61.1499 -179.129 -58.5675 -61.2021 58.519 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11979999999994 AuxInfo=1/0/N:13,6,7,11,12,10,4,8,9,5,2,3,1/E:(2,3)/CRV:6.3,8.3,9.3,10.3,11.2,12.2/rA:29ON2N2CC3CCC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s2;s1s3;s8s9;s8;s1;s12;s4;s6;s6;s6;s7;s7;s7;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.098881 0.000000 2.319016 2.409828 0.000000 4.733626 2.414721 2.414620 0.000000 3.503535 1.335219 1.335123 1.517355 0.000000 5.120983 3.481924 2.989017 1.530740 2.520603 0.000000 5.121656 3.481882 2.989377 1.530660 2.520670 2.520901 0.000000 3.598486 1.349172 2.729428 3.634088 2.250714 4.579205 4.579139 0.000000 1.369692 2.729324 1.349269 3.634055 2.250649 4.228184 4.228440 2.335893 0.000000 2.371496 2.406829 2.406940 4.176134 2.658779 4.948240 4.948149 1.379901 1.379894 0.000000 4.851998 2.419953 4.221003 4.834005 3.616738 5.802071 5.801987 1.491831 3.717359 2.481694 0.000000 1.422798 4.894711 2.625064 4.833274 3.959837 4.971685 4.972646 4.711646 2.378158 3.650570 6.083732 0.000000 2.391542 6.322011 4.126349 6.339622 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2.186894 2.824575 2.798477 1.095748 4.902825 3.999078 4.967938 6.256160 4.229201 5.568614 3.063846 2.630301 3.141816 3.808661 1.769215 1.770956 0.000000 2.635806 3.389461 3.386622 5.259106 3.741751 5.993059 5.993005 2.162940 2.158455 1.082978 2.722546 4.048540 4.875160 5.695949 5.960179 7.056614 5.852913 5.852907 7.056509 5.960015 0.000000 5.071888 3.142863 4.721739 5.499506 4.248833 6.604610 6.254921 2.135483 4.073824 2.791314 1.094672 6.358538 7.412056 5.414069 7.004263 7.490763 6.436246 5.806129 7.179420 6.660796 2.772335 0.000000 5.721041 2.498761 4.712610 4.772012 3.827530 5.776192 5.776133 2.144430 4.480318 3.394249 1.095027 6.855168 8.107359 4.403499 6.402212 6.540928 5.465977 5.465934 6.540849 6.402051 3.785001 1.770917 0.000000 5.071419 3.142815 4.721568 5.499494 4.248769 6.254991 6.604516 2.135466 4.073624 2.791374 1.094652 6.358030 7.415041 5.414033 6.660997 7.179502 5.806198 6.436166 7.490629 7.004080 2.772363 1.783401 1.770807 0.000000 2.073863 4.890579 2.592747 4.542962 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4.886809 7.329183 2.158363 1.095097 7.833984 5.990445 7.737802 6.927840 7.446537 8.017807 6.357561 4.853983 7.546184 8.243227 7.339717 2.489329 3.056277 1.779764 1.759176 0.000000 0.8702562 0.6150905 0.3935645 -9.95169 -9.94432 -9.91016 -9.89157 -9.88816 -9.88522 -9.87064 -9.87062 -1.00616 -0.92261 -0.82715 -0.75531 -0.70927 -0.69835 -0.66118 -0.60857 -0.59792 -0.58856 -0.54417 -0.50789 -0.49304 -0.47249 -0.44212 -0.42547 -0.40769 -0.40513 -0.38572 -0.37566 -0.36851 -0.35623 -0.35143 -0.34791 -0.33731 -0.33023 -0.32297 -0.30430 -0.29728 -0.29505 -0.28594 -0.27606 -0.25681 -0.24104 -0.22303 -0.20656 -0.05746 -0.04513 0.08223 0.08356 0.09078 0.09798 0.10477 0.12009 0.12506 0.12849 0.13311 0.14805 0.15786 0.16268 0.16800 0.17180 0.17293 0.18474 0.18725 0.19029 0.19476 0.19646 0.20010 0.20238 0.20839 0.22799 0.23427 0.24120 0.24281 0.25846 0.25982 0.27193 0.27624 0.27906 0.28779 0.29727 0.31022 0.31043 0.31132 0.32235 0.34166 0.35283 0.35521 0.36212 0.37892 0.38878 0.39770 0.41050 0.42780 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13225 0.85941 0.94362 0.87577 1.04896 1.13321 1.28687 0.22025 0.26842 0.45535 1.15976 0.83020 0.89666 0.71650 1.14729 0.93624 0.86628 0.29663 -0.12923 0.28264 1.15965 0.83029 0.88375 0.72646 0.98449 1.09943 0.89342 -0.05445 0.19923 0.30915 1.17427 0.81405 0.72664 0.57926 0.91734 0.86646 0.86219 0.15924 0.02545 0.00312 1.17440 0.81398 0.78223 0.35593 0.88884 0.93566 0.73737 0.16286 0.04087 0.22707 1.17423 0.81431 0.72780 0.68199 0.93115 0.90387 0.88481 0.22972 0.21316 0.16500 1.17423 0.81431 0.72780 0.68195 0.93112 0.90387 0.88488 0.22963 0.21311 0.16513 1.17442 0.81397 0.77813 0.30070 0.93081 0.91129 0.72906 0.04387 -0.13321 0.20791 1.17439 0.81397 0.79022 0.20653 0.80311 0.95345 0.79461 -0.00252 0.07744 0.18480 1.17420 0.81406 0.74559 0.49654 0.93442 0.93413 0.82668 0.07891 0.20842 0.23797 1.17415 0.81427 0.72706 0.70923 0.93575 0.89494 0.92861 0.23913 0.16683 0.20326 1.17432 0.81423 0.74981 0.56862 0.89249 0.74586 0.98445 0.04119 0.05883 0.19964 1.17418 0.81430 0.72604 0.67523 0.86860 0.93131 0.93701 0.12066 0.21266 0.23320 0.51836 0.24063 0.51270 0.25973 0.51540 0.26524 0.51556 0.26062 0.51554 0.26066 0.51542 0.26518 0.51272 0.25978 0.51236 0.22030 0.51105 0.25640 0.50965 0.23273 0.51106 0.25638 0.51798 0.26351 0.51787 0.26332 0.51214 0.27455 0.51291 0.25989 0.51292 0.25993 1.2956 -0.3867 0.0013 1.3521 -78.6408 -71.9272 -79.0375 2.6020 0.0042 -0.0017 -2.1056 4.6079 -2.5024 2.6020 0.0042 -0.0017 21.7943 -37.6057 -0.0460 -8.0597 12.6052 -0.0287 0.6397 -7.3753 -0.0034 -0.0184 -2139.4020 -1508.8713 -269.6077 24.4012 -0.2403 2.2859 0.0344 -0.1205 -0.0352 -592.2939 -404.4232 -311.3676 -0.0023 -0.0760 1.6766 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 0 164.11979999999994 AuxInfo=1/0/N:13,6,7,11,12,10,4,8,9,5,2,3,1/E:(2,3)/CRV:6.3,8.3,9.3,10.3,11.2,12.2/rA:29ON2N2CC3CCC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s2;s1s3;s8s9;s8;s1;s12;s4;s6;s6;s6;s7;s7;s7;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.150470 0.000000 2.369670 2.429737 0.000000 4.839444 2.473694 2.469796 0.000000 3.600222 1.366097 1.372499 1.520883 0.000000 5.204089 3.541568 3.026482 1.550922 2.525036 0.000000 5.204173 3.541572 3.026583 1.550925 2.525035 2.555881 0.000000 3.662985 1.381185 2.791089 3.736635 2.346997 4.677121 4.677149 0.000000 1.381629 2.769040 1.356556 3.707010 2.323692 4.276931 4.277018 2.409820 0.000000 2.392938 2.432294 2.435322 4.261499 2.740630 5.018942 5.018985 1.409833 1.418262 0.000000 4.946999 2.466436 4.302558 4.937872 3.717027 5.908056 5.908078 1.512490 3.823746 2.554901 0.000000 1.492588 5.027271 2.743861 4.996067 4.116360 5.100540 5.100143 4.863560 2.454233 3.751565 6.261463 0.000000 2.414349 6.424185 4.239415 6.520827 5.607970 6.564905 6.563095 6.070445 3.709752 4.800041 7.354664 1.525234 0.000000 5.683952 2.467138 3.349874 1.104868 2.111660 2.181573 2.181568 3.846318 4.435085 4.690838 4.773091 6.002679 7.526082 0.000000 4.646089 4.002715 2.745974 2.191929 2.783328 1.104520 2.819498 4.939360 3.971742 4.967737 6.307252 4.291575 5.692913 3.097805 0.000000 6.232660 4.436752 4.043496 2.193822 3.485018 1.105403 2.785532 5.663127 5.336746 6.084249 6.826001 6.003571 7.441867 2.541957 1.794820 0.000000 5.390662 3.500073 3.371428 2.207081 2.787659 1.105093 3.524729 4.541194 4.419834 4.966912 5.637892 5.463429 6.885345 2.519995 1.791670 1.789889 0.000000 5.390715 3.500055 3.371513 2.207088 2.787617 3.524732 1.105092 4.541200 4.419901 4.966921 5.637902 5.462704 6.882294 2.520024 3.840622 3.796646 4.383027 0.000000 6.232765 4.436730 4.043599 2.193825 3.485017 2.785576 1.105404 5.663131 5.336836 6.084285 6.825986 6.003288 7.440327 2.541914 3.155363 2.557786 3.796652 1.789888 0.000000 4.646263 4.002789 2.746158 2.191938 2.783388 2.819450 1.104522 4.939472 3.971921 4.967873 6.307360 4.291141 5.690814 3.097809 2.632936 3.155215 3.840609 1.791679 1.794811 0.000000 2.628412 3.431575 3.415730 5.353402 3.832595 6.069237 6.069259 2.197931 2.187805 1.092172 2.817324 4.114893 4.861523 5.764731 5.959996 7.146907 5.964828 5.964798 7.146926 5.960114 0.000000 5.185140 3.208646 4.827213 5.626971 4.373982 6.732258 6.385485 2.172129 4.201968 2.881995 1.105712 6.553276 7.536012 5.496352 7.076346 7.644505 6.576988 5.954458 7.340688 6.737201 2.883118 0.000000 5.793611 2.510788 4.755219 4.825810 3.874788 5.839195 5.839169 2.146538 4.555321 3.446425 1.100457 7.007670 8.206548 4.418824 6.416190 6.640409 5.539426 5.539369 6.640342 6.416244 3.870682 1.794781 0.000000 5.185164 3.208582 4.827164 5.626882 4.373932 6.385354 6.732219 2.172114 4.201959 2.882038 1.105712 6.553549 7.537195 5.496239 6.736998 7.340585 5.954323 6.576952 7.644418 7.076410 2.883250 1.779996 1.794781 0.000000 2.121838 4.993891 2.674535 4.670464 3.971150 4.457257 4.943369 5.011116 2.721674 4.056471 6.448085 1.105160 2.201343 5.700974 3.553564 5.334705 4.746342 5.510306 5.747425 4.163612 4.552924 6.910070 7.107066 6.675857 0.000000 2.121942 4.990078 2.670498 4.665675 3.966817 4.938694 4.452602 5.008276 2.719408 4.054576 6.445551 1.105120 2.201478 5.696247 4.159142 5.742678 5.505945 4.741950 5.330157 3.549102 4.552060 6.673780 7.104003 6.907901 1.787020 0.000000 3.388466 7.191023 4.868969 6.950314 6.234622 6.853208 6.851393 6.982444 4.579577 5.777651 8.326918 2.164493 1.105421 8.009509 5.883142 7.621749 7.255722 7.252692 7.620185 5.880997 5.923664 8.541406 9.128692 8.542492 2.549003 2.549512 0.000000 2.667495 6.699097 4.668688 7.000048 5.997977 7.254314 6.929593 6.219763 3.980399 4.903953 7.411046 2.178531 1.103386 7.963941 6.454314 8.144216 7.620931 7.083701 7.856199 6.075706 4.821128 7.428965 8.311505 7.641902 3.114974 2.550309 1.791427 0.000000 2.666855 6.701433 4.670677 7.003025 6.000482 6.934849 7.255130 6.221411 3.981420 4.904835 7.412532 2.178479 1.103386 7.967047 6.081055 7.861332 7.090472 7.620183 8.145525 6.454591 4.821152 7.641555 8.313448 7.431672 2.550362 3.115010 1.791417 1.790112 0.000000 0.8430244 0.5882677 0.3778232 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= 158 158 158 158 158 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30702 LenC2= 5695 LenP2D= 19034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.55D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -574.312137644759 -574.405189349096 -0.093051704338 -574.606686498721 -0.201497149625 -574.609502064553 -0.002815565832 -574.618118734819 -0.008616670266 -574.619194622442 -0.001075887623 -574.619236604330 -0.000041981888 -574.619239334689 -0.000002730358 -574.619301857314 -0.000062522625 -574.619301808991 0.000000048323 -574.619302059663 -0.000000250672 -574.619302107420 -0.000000047757 -574.619302111945 -0.000000004525 -574.619302112069 -0.000000000124 -574.619302112085 -0.000000000015 -574.619302112100 -0.000000000015 -574.619302112 16 5.727552995171e+02 -2.955061778651e+03 9.992500421942e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431106. IVT= 99608 IEndB= 99608 NGot= 2818572288 MDV= 2731306475 LenX= 2731306475 LenY= 2731279790 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.09729430e-01 -1.52134660e-01 5.09782216e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000000638 -0.032020585 0.000120950 -0.009602006 -0.006292971 0.000005977 0.013730802 -0.003204479 -0.000048164 -0.005257979 0.004486998 -0.000036965 -0.032809992 0.049593671 0.000039181 0.003107868 0.000831907 -0.005598281 0.003118029 0.000786452 0.005647818 -0.018919010 -0.031627731 0.000053608 0.025162239 0.019490560 -0.000080363 0.010971566 -0.013569491 -0.000030030 -0.007748938 -0.004931620 0.000010218 0.018067147 0.029457757 0.000183736 0.003729090 -0.010823053 -0.000144316 -0.003018977 -0.006126403 0.000006081 0.006150388 0.000949751 0.000997246 -0.004369912 0.005098109 0.000328860 -0.001647349 -0.002877151 -0.006030126 -0.001635737 -0.002852775 0.006003114 -0.004381381 0.005122589 -0.000315316 0.006171750 0.000967371 -0.001008357 0.003444402 -0.004105565 0.000004609 0.002126445 -0.006455910 0.003845984 -0.003427426 0.002452208 0.000011005 0.002131946 -0.006466647 -0.003858063 -0.006130236 0.004696646 -0.002346851 -0.006273205 0.004636800 0.002142833 0.001582389 0.006311742 -0.000011906 0.002797586 -0.001739938 0.005915736 0.002929862 -0.001788243 -0.005808217 0.049593671 0.010642291 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -574.633283636190 -574.633326218915 -0.000042582725 -574.633314167897 0.000012051018 -574.633331748655 -0.000017580758 -574.633332190066 -0.000000441411 -574.633332210111 -0.000000020045 -574.633332212395 -0.000000002285 -574.633332212710 -0.000000000315 -574.633332212734 -0.000000000024 -574.633332212764 -0.000000000030 -574.633332213 10 5.718110256468e+02 -2.925558773780e+03 9.851853788057e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431106. IVT= 99608 IEndB= 99608 NGot= 2818572288 MDV= 2731306475 LenX= 2731306475 LenY= 2731279790 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= 13203 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 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 -18.798977 -13.999409 -13.991876 -10.001242 -9.967224 -9.956627 -9.952637 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0.706033 0.734279 0.761483 0.804881 0.816334 0.829594 0.853128 0.880434 0.890453 0.906047 0.938875 0.951892 0.955846 0.981899 1.009527 1.052881 1.063604 1.070963 1.071226 1.083566 1.094215 1.095730 1.114769 1.119940 1.137271 1.145924 1.180886 1.207522 1.247768 1.255192 1.277149 1.317730 1.381154 1.448234 1.490498 1.769520 22.363199 22.464520 22.502483 22.510845 22.605315 22.622154 22.628713 22.629884 22.682646 22.706498 31.530035 31.568517 41.549584 29.115737 22.044495 22.045333 15.955870 15.955766 15.956699 15.959654 15.953122 15.957957 15.955337 15.956450 15.956694 15.957655 2.471544 1.880923 2.114511 1.589796 1.493194 1.560605 1.516832 1.349080 1.634867 1.648743 1.640593 1.512057 1.542051 1.473994 1.095779 1.314010 1.175814 1.021811 1.074029 1.030045 1.381885 1.177868 1.332638 1.136671 1.339730 1.049109 1.131630 1.479639 1.227583 1.853330 1.374268 1.319704 1.549286 1.910311 1.812801 1.918013 1.647639 1.930290 2.212220 2.016028 1.171302 1.077484 1.106160 1.087831 1.149669 1.031619 1.204245 1.375087 1.110461 1.162453 1.105881 0.944671 1.088714 1.743055 1.075668 1.071504 1.122473 1.386685 1.196192 0.956021 1.618074 1.583039 1.273561 1.569389 1.147720 1.416812 1.165024 1.444872 1.449971 1.372247 1.630782 1.676735 1.706061 1.538856 1.174871 1.790417 2.206290 1.115229 1.969625 1.632026 2.087381 1.445982 2.313528 2.135840 2.300083 1.371772 2.706335 2.454052 2.512413 2.605283 2.227549 1.846515 2.370355 1.529896 2.483509 2.393810 3.437661 2.135108 2.128802 2.047463 2.166820 2.278453 2.033827 2.562105 2.756712 2.725240 2.745051 3.004546 3.048010 2.765554 2.991776 3.143326 2.911813 2.808685 2.696562 2.863441 2.539337 2.579776 2.531029 2.590201 2.722907 2.606447 2.876349 2.587999 2.679933 2.560179 2.690118 2.835835 2.545231 2.557544 2.726454 2.875636 2.944751 3.889798 4.126239 5.412112 57.406911 57.409070 57.404036 57.407801 57.401625 57.384504 57.387991 57.397123 57.380937 57.389169 80.072501 80.069634 105.842935 5.718110256468D+02 PT667.300S 2017-08-31T16:50:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.224115 -0.002963 -0.031419 -0.128011 -0.119226 -0.726032 -0.726030 0.243064 0.204016 -0.450921 -0.793237 -0.229435 -0.693206 0.241005 0.227568 0.219357 0.223813 0.223798 0.219404 0.227496 0.267341 0.232554 0.257625 0.232560 0.218516 0.218809 0.213310 0.227202 0.227157 0.00000 -9.95663 -9.95264 -9.91358 -9.90088 -9.89342 -9.89311 -9.87686 -9.87685 -0.98397 -0.89858 -0.80816 -0.74323 -0.70420 -0.69114 -0.65269 -0.60685 -0.59155 -0.58096 -0.54138 -0.50795 -0.48508 -0.46045 -0.43086 -0.41733 -0.40203 -0.39664 -0.38506 -0.36941 -0.36576 -0.35309 -0.35206 -0.34817 -0.33549 -0.33041 -0.32131 -0.30594 -0.29861 -0.29784 -0.28521 -0.28066 -0.25046 -0.24018 -0.21824 -0.19831 -0.06079 -0.04806 0.05742 0.07329 0.08875 0.09550 0.10236 0.11561 0.12219 0.12530 0.12605 0.14285 0.15547 0.15993 0.16184 0.16438 0.16500 0.17435 0.17968 0.18791 0.18939 0.19063 0.19599 0.19802 0.20258 0.22193 0.22707 0.23248 0.24801 0.25628 0.26193 0.26269 0.27146 0.27560 0.28123 0.28862 0.29914 0.30729 0.31053 0.31090 0.34060 0.34440 0.35046 0.35224 0.37289 0.37958 0.38011 0.40545 0.41461 0.42609 0.43399 0.44536 0.46035 0.46928 0.46990 0.48416 0.51216 0.54873 0.54962 0.58040 0.59004 0.62507 0.66348 0.68064 0.70603 0.73428 0.76148 0.80488 0.81633 0.82959 0.85313 0.88043 0.89045 0.90605 0.93887 0.95189 0.95585 0.98190 1.00953 1.05288 1.06360 1.07096 1.07123 1.08357 1.09422 1.09573 1.11477 1.11994 1.13727 1.14592 1.18089 1.20752 1.24777 1.25519 1.27715 1.31773 1.38115 1.44823 1.49050 1.76952 22.36320 22.46452 22.50248 22.51085 22.60531 22.62215 22.62871 22.62988 22.68265 22.70650 31.53003 31.56852 41.54958 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 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 -18.79898 -13.99941 -13.99188 -10.00124 -9.96722 -9.95663 -9.95264 -9.91358 -9.90088 -9.89342 -9.89311 -9.87686 -9.87685 -0.98397 -0.89858 -0.80816 -0.74323 -0.70420 -0.69114 -0.65269 -0.60685 -0.59155 -0.58096 -0.54138 -0.50795 -0.48508 -0.46045 -0.43086 -0.41733 -0.40203 -0.39664 -0.38506 -0.36941 -0.36576 -0.35309 -0.35206 -0.34817 -0.33549 -0.33041 -0.32131 -0.30594 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13236 0.85931 0.94895 0.89664 1.02994 1.11379 1.28322 0.22540 0.29842 0.46458 1.15979 0.83024 0.89201 0.74000 1.14670 0.91831 0.85715 0.32115 -0.10892 0.29591 1.15966 0.83036 0.87826 0.73914 0.96881 1.10285 0.88750 -0.04545 0.22698 0.31841 1.17431 0.81407 0.72523 0.59932 0.91241 0.85788 0.85607 0.15474 0.02077 0.01286 1.17452 0.81401 0.78295 0.37430 0.86364 0.91839 0.73069 0.14826 0.02945 0.22879 1.17427 0.81434 0.72654 0.69299 0.92709 0.89680 0.87604 0.22498 0.21060 0.16682 1.17427 0.81434 0.72654 0.69299 0.92707 0.89675 0.87610 0.22497 0.21054 0.16691 1.17450 0.81404 0.77626 0.34022 0.91177 0.89226 0.72415 0.03123 -0.11760 0.21351 1.17444 0.81405 0.78780 0.23838 0.79889 0.93756 0.78575 -0.01367 0.08951 0.19064 1.17428 0.81411 0.74643 0.52558 0.92151 0.91788 0.81115 0.07707 0.18957 0.24964 1.17419 0.81430 0.72538 0.72217 0.92912 0.88507 0.92357 0.23527 0.16542 0.20703 1.17444 0.81420 0.75118 0.60015 0.87203 0.72326 0.97767 0.04693 0.06903 0.19844 1.17422 0.81434 0.72554 0.68548 0.85979 0.92507 0.93511 0.11852 0.20805 0.23319 0.51433 0.24617 0.50876 0.26317 0.51118 0.27435 0.51138 0.26540 0.51138 0.26539 0.51118 0.27434 0.50876 0.26320 0.50929 0.23457 0.50644 0.26225 0.50668 0.23716 0.50644 0.26225 0.51329 0.26219 0.51328 0.26211 0.50742 0.28285 0.50876 0.26161 0.50876 0.26159 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 29 O N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.252593 -0.052340 -0.066509 -0.127665 -0.064993 -0.710462 -0.710470 0.239661 0.196639 -0.427205 -0.781529 -0.227316 -0.679300 0.239500 0.228073 0.214475 0.223223 0.223226 0.214487 0.228043 0.256138 0.231302 0.256160 0.231306 0.224515 0.224618 0.209736 0.229628 0.229653 0.00000 5.89364064e-01 -3.25513085e-02 6.66341244e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4980 -0.0827 0.0017 1.5003 -77.0374 -71.3592 -79.4362 2.8108 0.0044 -0.0023 -1.0931 4.5850 -3.4919 2.8108 0.0044 -0.0023 30.0534 -40.2212 -0.1273 -8.5287 14.0671 -0.0404 0.9648 -6.7855 -0.0328 0.0031 -2202.9328 -1546.8898 -273.6875 33.5015 -0.3484 10.2553 0.1489 -0.3397 0.1736 -614.5983 -420.3275 -321.4022 0.0647 -0.1277 2.2809 0 -574.6333322 6.683E-9 1.486E-4 -0.8126995,3.4088491,-2.5961496,2.0897921,0.0032348,-0.0017122 C01 [X(C10H16N2O1)] 0.5893641 -0.0325513 0.0006663 @ -0.000026146 -0.000278086 0.000021658 0.000119786 0.000724992 0.000002446 -0.000168617 0.000130906 0.000002494 0.000096747 0.000189030 0.000003630 -0.000255136 -0.000673684 -0.000011257 -0.000058931 -0.000131741 0.000171192 -0.000059688 -0.000129923 -0.000172467 0.000220830 -0.000286958 0.000000898 0.000142149 -0.000037786 -0.000001245 -0.000238228 -0.000077899 -0.000004975 0.000152038 -0.000025418 0.000000125 -0.000033592 0.000417185 -0.000024688 -0.000099679 0.000243633 -0.000001181 -0.000049282 0.000097410 0.000000049 -0.000006403 0.000046166 -0.000060566 0.000013626 0.000025367 -0.000013713 0.000015762 -0.000004894 -0.000038220 0.000015775 -0.000004842 0.000038502 0.000014149 0.000025206 0.000013826 -0.000006276 0.000045501 0.000060950 0.000015081 0.000026826 -0.000001205 -0.000048424 0.000057122 0.000030836 -0.000056891 -0.000058375 -0.000000106 -0.000048982 0.000056636 -0.000031124 0.000098893 -0.000091226 0.000007890 0.000107800 -0.000091698 0.000006860 0.000031509 -0.000047365 0.000000390 0.000054339 -0.000073265 -0.000012439 0.000057787 -0.000072820 0.000011438 164.11979999999994 AuxInfo=1/0/N:13,6,7,11,12,10,4,8,9,5,2,3,1/E:(2,3)/CRV:6.3,8.3,9.3,10.3,11.2,12.2/rA:29ON2N2CC3CCC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s2;s1s3;s8s9;s8;s1;s12;s4;s6;s6;s6;s7;s7;s7;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000155747 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:13,6,7,11,12,10,4,8,9,5,2,3,1/E:(2,3)/CRV:6.3,8.3,9.3,10.3,11.2,12.2/rA:29ON2N2CC3CCC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s2;s1s3;s8s9;s8;s1;s12;s4;s6;s6;s6;s7;s7;s7;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6539.inp" -scrdir="/scratch/" chk=000155747-Freq.chk nprocshared=8 mem=21GB #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 000155747 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000726 0.000149 0.006135 0.001948 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.124340e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 793.9290447079 162 376 162 49 49 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 29 29 29 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 0 164.11979999999994 AuxInfo=1/0/N:13,6,7,11,12,10,4,8,9,5,2,3,1/E:(2,3)/CRV:6.3,8.3,9.3,10.3,11.2,12.2/rA:29ON2N2CC3CCC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s2;s1s3;s8s9;s8;s1;s12;s4;s6;s6;s6;s7;s7;s7;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.150470 0.000000 2.369670 2.429738 0.000000 4.839444 2.473695 2.469797 0.000000 3.600222 1.366097 1.372498 1.520883 0.000000 5.204089 3.541569 3.026482 1.550922 2.525035 0.000000 5.204173 3.541572 3.026583 1.550925 2.525035 2.555880 0.000000 3.662986 1.381185 2.791090 3.736635 2.346998 4.677122 4.677149 0.000000 1.381629 2.769039 1.356556 3.707010 2.323692 4.276931 4.277017 2.409820 0.000000 2.392938 2.432294 2.435322 4.261499 2.740629 5.018942 5.018984 1.409833 1.418263 0.000000 4.946998 2.466435 4.302557 4.937872 3.717027 5.908056 5.908077 1.512489 3.823746 2.554901 0.000000 1.492588 5.027271 2.743861 4.996067 4.116359 5.100540 5.100142 4.863561 2.454233 3.751566 6.261462 0.000000 2.414349 6.424184 4.239415 6.520827 5.607969 6.564905 6.563095 6.070446 3.709752 4.800041 7.354664 1.525234 0.000000 5.683953 2.467139 3.349874 1.104868 2.111660 2.181573 2.181568 3.846319 4.435085 4.690838 4.773092 6.002679 7.526082 0.000000 4.646089 4.002715 2.745974 2.191929 2.783327 1.104520 2.819498 4.939360 3.971741 4.967737 6.307252 4.291575 5.692913 3.097805 0.000000 6.232660 4.436752 4.043496 2.193822 3.485017 1.105403 2.785532 5.663127 5.336745 6.084249 6.826000 6.003571 7.441867 2.541956 1.794820 0.000000 5.390662 3.500073 3.371428 2.207081 2.787659 1.105093 3.524729 4.541195 4.419835 4.966912 5.637892 5.463429 6.885345 2.519995 1.791671 1.789889 0.000000 5.390715 3.500055 3.371514 2.207088 2.787618 3.524731 1.105092 4.541201 4.419902 4.966921 5.637902 5.462704 6.882294 2.520025 3.840621 3.796646 4.383026 0.000000 6.232765 4.436731 4.043599 2.193825 3.485017 2.785576 1.105405 5.663131 5.336835 6.084285 6.825986 6.003287 7.440327 2.541915 3.155363 2.557786 3.796652 1.789887 0.000000 4.646263 4.002789 2.746157 2.191938 2.783388 2.819450 1.104522 4.939472 3.971920 4.967872 6.307359 4.291141 5.690813 3.097809 2.632935 3.155215 3.840609 1.791679 1.794811 0.000000 2.628412 3.431574 3.415730 5.353402 3.832595 6.069237 6.069259 2.197931 2.187806 1.092172 2.817323 4.114893 4.861523 5.764731 5.959996 7.146907 5.964828 5.964799 7.146927 5.960114 0.000000 5.185139 3.208645 4.827213 5.626971 4.373982 6.732259 6.385485 2.172128 4.201968 2.881995 1.105712 6.553276 7.536012 5.496353 7.076346 7.644504 6.576988 5.954458 7.340688 6.737201 2.883118 0.000000 5.793611 2.510788 4.755220 4.825811 3.874789 5.839195 5.839169 2.146538 4.555321 3.446425 1.100458 7.007671 8.206549 4.418825 6.416191 6.640410 5.539426 5.539370 6.640342 6.416244 3.870683 1.794782 0.000000 5.185164 3.208582 4.827164 5.626882 4.373932 6.385355 6.732219 2.172114 4.201959 2.882038 1.105712 6.553549 7.537195 5.496240 6.736998 7.340585 5.954323 6.576952 7.644419 7.076409 2.883250 1.779996 1.794782 0.000000 2.121838 4.993891 2.674535 4.670464 3.971149 4.457257 4.943368 5.011116 2.721673 4.056471 6.448085 1.105160 2.201342 5.700974 3.553564 5.334705 4.746343 5.510306 5.747425 4.163611 4.552924 6.910069 7.107067 6.675856 0.000000 2.121942 4.990078 2.670498 4.665675 3.966817 4.938695 4.452602 5.008276 2.719407 4.054576 6.445550 1.105119 2.201478 5.696248 4.159143 5.742678 5.505946 4.741950 5.330157 3.549102 4.552061 6.673780 7.104004 6.907901 1.787020 0.000000 3.388466 7.191022 4.868969 6.950314 6.234621 6.853208 6.851393 6.982444 4.579577 5.777651 8.326918 2.164493 1.105421 8.009509 5.883141 7.621749 7.255722 7.252692 7.620184 5.880996 5.923664 8.541406 9.128693 8.542491 2.549003 2.549512 0.000000 2.667495 6.699097 4.668688 7.000048 5.997977 7.254314 6.929593 6.219764 3.980400 4.903954 7.411045 2.178531 1.103387 7.963941 6.454314 8.144216 7.620932 7.083701 7.856199 6.075706 4.821129 7.428965 8.311506 7.641902 3.114974 2.550309 1.791427 0.000000 2.666855 6.701433 4.670676 7.003025 6.000481 6.934849 7.255129 6.221411 3.981419 4.904835 7.412532 2.178478 1.103386 7.967046 6.081055 7.861332 7.090472 7.620182 8.145524 6.454589 4.821152 7.641554 8.313449 7.431671 2.550361 3.115010 1.791417 1.790111 0.000000 C10H16N2O 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 0 164.11979999999994 AuxInfo=1/0/N:13,6,7,11,12,10,4,8,9,5,2,3,1/E:(2,3)/CRV:6.3,8.3,9.3,10.3,11.2,12.2/rA:29ON2N2CC3CCC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s2;s1s3;s8s9;s8;s1;s12;s4;s6;s6;s6;s7;s7;s7;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8430244 0.5882677 0.3778232 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30702 LenC2= 5695 LenP2D= 19034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.55D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -574.346030520082 -574.427659241969 -0.081628721886 -574.619338024586 -0.191678782618 -574.622439630756 -0.003101606169 -574.631953992405 -0.009514361649 -574.633305852521 -0.001351860116 -574.633376879744 -0.000071027223 -574.633380261678 -0.000003381934 -574.633331725810 0.000048535868 -574.633331537098 0.000000188712 -574.633331911884 -0.000000374786 -574.633331942556 -0.000000030673 -574.633331947635 -0.000000005079 -574.633331947824 -0.000000000188 -574.633331947849 -0.000000000025 -574.633331947853 -0.000000000005 -574.633331948 16 5.718110282349e+02 -2.925558797396e+03 9.851853925051e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431378. IVT= 99880 IEndB= 99880 NGot= 2818572288 MDV= 2731306203 LenX= 2731306203 LenY= 2731279518 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2818571832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340004. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.15D-15 1.11D-09 XBig12= 2.39D+02 8.30D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.15D-15 1.11D-09 XBig12= 1.25D+02 2.39D+00. 87 vectors produced by pass 2 Test12= 6.15D-15 1.11D-09 XBig12= 3.13D-01 4.84D-02. 87 vectors produced by pass 3 Test12= 6.15D-15 1.11D-09 XBig12= 1.09D-04 1.00D-03. 46 vectors produced by pass 4 Test12= 6.15D-15 1.11D-09 XBig12= 8.19D-09 8.26D-06. 6 vectors produced by pass 5 Test12= 6.15D-15 1.11D-09 XBig12= 2.31D-13 4.31D-08. 2 vectors produced by pass 6 Test12= 6.15D-15 1.11D-09 XBig12= 2.00D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 402 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.957 4.047 146.658 0.017 0.007 85.485 267.151 4.247 246.412 0.073 0.013 132.173 (Enter /mnt/data/applications/G09/g09/l716.exe) PT931.600S 2017-08-31T16:52:33.000+02:00 -18.79898 -13.99941 -13.99188 -10.00124 -9.96722 -9.95663 -9.95264 -9.91358 -9.90088 -9.89342 -9.89311 -9.87686 -9.87685 -0.98397 -0.89858 -0.80816 -0.74323 -0.70420 -0.69114 -0.65269 -0.60685 -0.59155 -0.58096 -0.54138 -0.50795 -0.48508 -0.46045 -0.43086 -0.41733 -0.40203 -0.39664 -0.38506 -0.36941 -0.36576 -0.35309 -0.35206 -0.34817 -0.33549 -0.33041 -0.32131 -0.30594 -0.29861 -0.29784 -0.28521 -0.28066 -0.25046 -0.24018 -0.21824 -0.19831 -0.06079 -0.04806 0.05742 0.07329 0.08875 0.09550 0.10236 0.11561 0.12219 0.12530 0.12605 0.14285 0.15547 0.15993 0.16184 0.16438 0.16500 0.17435 0.17968 0.18791 0.18939 0.19063 0.19599 0.19802 0.20258 0.22193 0.22707 0.23248 0.24801 0.25628 0.26193 0.26269 0.27146 0.27560 0.28123 0.28862 0.29914 0.30729 0.31053 0.31090 0.34060 0.34440 0.35046 0.35224 0.37289 0.37958 0.38011 0.40545 0.41461 0.42609 0.43399 0.44536 0.46035 0.46928 0.46990 0.48416 0.51216 0.54873 0.54962 0.58040 0.59004 0.62507 0.66348 0.68064 0.70603 0.73428 0.76148 0.80488 0.81633 0.82959 0.85313 0.88043 0.89045 0.90605 0.93887 0.95189 0.95585 0.98190 1.00953 1.05288 1.06360 1.07096 1.07123 1.08357 1.09422 1.09573 1.11477 1.11994 1.13727 1.14592 1.18089 1.20752 1.24777 1.25519 1.27715 1.31773 1.38115 1.44823 1.49050 1.76952 22.36320 22.46452 22.50248 22.51085 22.60531 22.62215 22.62871 22.62988 22.68265 22.70650 31.53003 31.56852 41.54958 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 29 O N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.252593 -0.052342 -0.066511 -0.127664 -0.064989 -0.710463 -0.710470 0.239663 0.196639 -0.427206 -0.781529 -0.227316 -0.679300 0.239500 0.228073 0.214475 0.223223 0.223226 0.214486 0.228042 0.256138 0.231302 0.256160 0.231306 0.224515 0.224618 0.209736 0.229628 0.229653 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.252593 -0.052342 -0.066511 0.111836 -0.064989 -0.044692 -0.044715 0.239663 0.196639 -0.171069 -0.062761 0.221817 -0.010283 0.00000 -5.89391737e-01 3.20755285e-02 4.52933811e-04 1.51957290e+02 4.04731495e+00 1.46658329e+02 1.72728508e-02 7.18646353e-03 8.54848415e+01 -72.3167 -11.4426 -2.9090 -0.0007 -0.0006 -0.0005 6.1045 30.4232 54.9580 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 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|A|A|A -72.3043 30.3091 54.9199 89.7287 101.3195 110.0693 185.5058 191.6668 200.2015 222.3130 238.1655 250.6152 264.4479 307.3538 323.0767 329.4160 427.9460 487.1690 528.1317 593.0830 618.8464 645.0580 676.4997 801.8380 803.3022 827.6320 856.0269 880.2737 924.2832 925.4554 955.7949 957.8627 958.9114 1009.4300 1029.3679 1049.4979 1098.8243 1109.7001 1118.1622 1135.4128 1154.0226 1171.0758 1245.1293 1245.9624 1293.6031 1315.6973 1323.3684 1359.7013 1369.6429 1379.3544 1385.6639 1391.9745 1400.0671 1405.5245 1454.0551 1460.9960 1463.0612 1469.9501 1471.4867 1472.9193 1475.3561 1487.0546 1492.0981 1518.8009 1562.7041 2979.2105 2981.3181 2988.5165 2995.5921 3007.5127 3031.9941 3065.8305 3067.8748 3075.3116 3079.3396 3084.2821 3092.2671 3092.8706 3107.6313 3121.1588 3179.4130 1.0207 2.6889 2.7783 2.0370 3.2198 3.1718 2.5135 2.6910 1.0884 4.9634 1.1745 1.3890 2.5838 3.8480 3.3858 2.7787 3.3090 3.5038 5.3688 3.9687 2.8789 6.3398 4.6136 1.4080 2.6205 3.5321 3.1515 1.4356 1.1679 5.9345 2.5845 3.1295 1.4714 1.6325 2.2906 1.6028 1.9537 2.6728 2.2370 1.4496 1.9318 1.9123 4.7003 1.1400 2.1240 1.3083 1.7914 3.2667 1.1940 1.7381 1.9286 1.3849 1.4122 1.9740 1.2090 1.0452 1.0405 1.0460 1.0490 1.0642 1.0482 1.0804 1.0920 4.6165 6.4207 1.0343 1.0348 1.0381 1.0359 1.0580 1.0852 1.1066 1.0972 1.1005 1.0997 1.1008 1.0984 1.0993 1.1024 1.0985 1.0938 0.0031 0.0015 0.0049 0.0097 0.0195 0.0226 0.0510 0.0582 0.0257 0.1445 0.0393 0.0514 0.1065 0.2142 0.2082 0.1777 0.3570 0.4900 0.8823 0.8225 0.6496 1.5543 1.2440 0.5334 0.9963 1.4255 1.3606 0.6554 0.5878 2.9946 1.3911 1.6917 0.7972 0.9800 1.4300 1.0401 1.3899 1.9392 1.6479 1.1010 1.5158 1.5452 4.2934 1.0427 2.0941 1.3343 1.8484 3.5583 1.3197 1.9484 2.1818 1.5810 1.6310 2.2976 1.5060 1.3145 1.3123 1.3316 1.3383 1.3603 1.3442 1.4077 1.4325 6.2743 9.2382 5.4085 5.4188 5.4626 5.4769 5.6384 5.8780 6.1282 6.0844 6.1323 6.1436 6.1700 6.1884 6.1957 6.2725 6.3050 6.5143 0.3711 0.0870 0.4583 2.4926 0.7754 2.1824 4.1999 2.1691 0.1570 2.1574 0.0811 2.5671 0.1383 2.5907 5.9707 0.8763 0.1521 0.7884 4.9010 1.7037 4.7789 4.3388 0.0979 2.1997 1.9082 7.4810 6.5699 25.7161 4.6538 17.6344 33.2942 15.5461 0.0704 22.8898 84.3118 8.3508 26.7001 1.3400 4.4632 4.3702 93.7754 20.9822 29.2057 0.0209 0.2504 0.1831 212.6131 14.7516 16.3408 8.7980 76.6770 44.5492 22.3024 11.6370 73.6765 5.6785 11.1839 16.8211 0.6328 9.5198 20.2300 6.1234 19.0544 154.6252 334.7565 36.8213 31.1814 15.0783 25.3194 19.6960 4.2910 8.6091 16.4506 17.8126 60.2424 5.9804 28.7790 60.9419 44.2984 9.1908 2.5594 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 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