Gaussian 09 GINC-KIMIK2027 CBGUSER 000035694 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.12040000000002 0 1 AuxInfo=1/0/N:10,11,12,8,9,4,7,5,6,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,10.3/rA:28NNC3CC3C3CC3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s3;s1s4;s5;s6;s5;s6;s8s9;s4;s4;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9620.inp" -scrdir="/scratch/" chk=000035694.chk nprocshared=4 mem=7GB #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 000035694 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 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 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 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 (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 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 2 7 26 27 28 4 5 6 7 13 14 8 10 9 11 15 16 12 17 12 18 19 20 21 22 23 24 25 1.4269 1.459 1.0194 1.0198 1.0193 1.4957 1.3949 1.395 1.5338 1.0967 1.0968 1.3949 1.4939 1.3949 1.4939 1.0973 1.0972 1.3948 1.0868 1.3949 1.0868 1.0933 1.0949 1.0962 1.0948 1.0933 1.0962 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 7 1 1 27 4 4 5 3 3 3 7 7 13 3 3 8 3 3 9 1 1 1 4 4 15 5 5 12 6 6 12 5 5 5 19 19 20 6 6 6 22 22 23 8 8 9 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 7 26 26 27 28 28 5 6 6 7 13 14 13 14 14 8 10 10 9 11 11 4 15 16 15 16 16 12 17 17 12 18 18 19 20 21 20 21 21 22 23 24 23 24 24 9 25 25 108.2074 109.3291 109.8475 109.4891 108.7831 105.8316 120.0079 120.0023 119.9898 111.9551 110.8849 110.8461 109.8628 109.8029 103.1399 120.0113 121.0472 118.9415 119.999 121.0534 118.9477 111.4162 110.0433 109.4729 109.6299 109.626 106.5299 119.9931 120.9781 119.0288 120.0013 120.9793 119.0194 111.6488 110.6712 111.3193 109.8044 106.3795 106.8202 110.6818 111.6386 111.3145 109.8095 106.8157 106.3833 120.0056 119.9997 119.9947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 26 26 2 2 2 26 26 26 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 3 13 13 13 14 14 14 3 3 10 10 3 3 3 8 8 8 3 3 11 11 3 3 3 9 9 9 5 5 17 17 6 6 18 18 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 2 2 2 2 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 27 28 27 28 4 15 16 4 15 16 7 13 14 7 13 14 8 10 8 10 9 11 9 11 1 15 16 1 15 16 1 15 16 12 17 12 17 19 20 21 19 20 21 12 18 12 18 22 23 24 22 23 24 9 25 9 25 8 25 8 25 69.0176 -175.7663 -50.5953 64.6208 -178.9679 -57.1503 59.6082 -59.6818 62.1358 178.8943 89.9963 -146.9168 -32.9848 -89.9935 33.0934 147.0254 -179.9894 0.0066 0.0003 179.9963 179.9894 -0.0046 -0.0003 -179.9944 -178.9404 59.0028 -57.6057 57.3965 -64.6603 178.7312 -55.3704 -177.4273 65.9643 -0.0016 -179.9479 -179.9977 0.056 -55.9496 66.6902 -174.6736 124.0464 -113.3137 5.3224 0.0016 179.9417 179.9957 -0.0642 -66.56 56.0868 174.8056 113.4459 -123.9073 -5.1885 0.0029 -179.9773 179.9502 -0.0299 -0.0029 179.9773 -179.9441 0.036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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= 5460 NPrTT= 27328 LenC2= 5182 LenP2D= 17829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.65D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00729 0.00777 0.00825 0.00847 0.00895 0.01104 0.01593 0.01649 0.01655 0.02156 0.02156 0.02157 0.02157 0.02158 0.02163 0.02645 0.04192 0.04426 0.05499 0.05582 0.07122 0.07130 0.07246 0.07251 0.09114 0.09282 0.12596 0.12624 0.12830 0.15696 0.15988 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16008 0.16089 0.17014 0.21547 0.21984 0.22094 0.22378 0.23459 0.24928 0.24995 0.25005 0.25166 0.28975 0.32651 0.33025 0.33072 0.34003 0.34031 0.34046 0.34087 0.34107 0.34162 0.34259 0.34280 0.34435 0.34453 0.35158 0.35189 0.35264 0.37267 0.40618 0.42517 0.42990 0.44378 0.44413 0.44873 0.46474 0.46482 0.46494 0.48917 RFO step: Lambda=-4.69067407D-07. 1 2 3 0.00136223 0.00000292 0.00000000 0.00000948 0.00000916 0.00000916 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 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 2.68830 2.79888 1.95540 1.94151 1.92736 2.87941 2.70130 2.70068 2.93409 2.09385 2.08657 2.67794 2.87610 2.67789 2.87665 2.11158 2.08477 2.66609 2.07246 2.66587 2.07263 2.08901 2.09237 2.08518 2.09274 2.09007 2.08527 2.07098 1.98331 1.98841 1.94683 2.06475 1.98201 2.01774 2.09376 2.10034 2.08868 1.95641 1.92607 1.94350 1.89820 1.87558 1.86062 2.08479 2.11882 2.07952 2.08569 2.11946 2.07798 1.91536 1.97156 1.87175 1.91089 1.93102 1.86247 2.11102 2.08019 2.09197 2.11032 2.08110 2.09176 1.95801 1.94765 1.93267 1.86446 1.88064 1.87652 1.94910 1.95616 1.93228 1.86861 1.87544 1.87838 2.08586 2.09881 2.09852 1.43746 -2.39554 -0.81842 1.63177 3.05286 -1.09270 0.95441 -0.95357 1.18405 -3.05202 1.55328 -2.61133 -0.54858 -1.55738 0.56120 2.62394 -3.10597 0.04687 0.00490 -3.12544 3.10614 -0.04717 -0.00461 3.12527 -3.11505 0.99490 -1.05302 1.03361 -1.13962 3.09565 -0.97420 3.13575 1.08783 -0.00157 3.14064 3.12903 -0.01195 -0.96652 1.12509 -3.06839 2.18629 -2.00528 0.08442 0.00098 -3.14046 -3.12918 0.01257 -1.12322 0.97345 3.07092 2.00671 -2.17981 -0.08234 -0.00206 3.14022 3.13891 -0.00199 0.00236 -3.13993 -3.13939 0.00151 0.00027 -0.00019 0.00015 0.00009 -0.00002 0.00000 -0.00001 0.00001 0.00007 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00012 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00003 0.00002 -0.00001 0.00002 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00006 0.00004 0.00008 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00004 -0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00003 0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00007 0.00005 -0.00006 0.00006 0.00003 0.00004 0.00000 0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00110 -0.00033 0.00035 0.00008 -0.00035 -0.00002 -0.00007 -0.00007 0.00009 0.00007 0.00002 -0.00010 -0.00014 -0.00012 -0.00014 0.00023 0.00004 -0.00009 0.00004 -0.00009 0.00004 0.00005 0.00002 0.00005 0.00002 0.00006 0.00005 -0.00001 0.00074 0.00067 0.00045 0.00113 0.00151 0.00161 0.00003 0.00000 -0.00004 0.00016 -0.00026 -0.00013 0.00007 -0.00015 0.00033 0.00001 -0.00008 0.00006 0.00003 -0.00013 0.00010 0.00017 -0.00007 -0.00032 -0.00012 0.00030 0.00004 0.00000 -0.00008 0.00008 -0.00001 -0.00007 0.00008 -0.00013 0.00001 -0.00018 -0.00012 0.00025 0.00020 -0.00001 -0.00012 -0.00016 -0.00013 0.00020 0.00025 0.00001 0.00000 -0.00001 -0.00290 0.00327 -0.00478 0.00139 -0.00029 -0.00036 -0.00056 0.00166 0.00158 0.00138 -0.00004 -0.00002 0.00014 0.00043 0.00045 0.00061 0.00047 0.00054 0.00001 0.00007 -0.00051 -0.00048 -0.00004 -0.00001 -0.00054 -0.00049 -0.00064 -0.00036 -0.00031 -0.00046 -0.00070 -0.00065 -0.00080 0.00010 0.00001 0.00003 -0.00006 -0.00029 -0.00054 -0.00040 -0.00023 -0.00047 -0.00033 -0.00003 0.00006 -0.00006 0.00003 0.00048 0.00022 0.00035 0.00051 0.00025 0.00038 -0.00017 -0.00002 -0.00008 0.00007 0.00013 -0.00002 0.00004 -0.00010 0.00061 -0.00034 -0.00004 -0.00013 0.00003 0.00004 0.00006 0.00012 0.00009 -0.00007 0.00002 0.00011 0.00011 0.00009 0.00015 0.00018 0.00004 0.00004 0.00001 0.00007 0.00001 0.00003 0.00003 -0.00008 0.00002 0.00003 -0.00008 0.00002 -0.00025 -0.00057 -0.00021 0.00012 0.00054 0.00093 -0.00004 0.00001 0.00003 -0.00011 0.00001 -0.00019 -0.00019 0.00039 0.00011 -0.00005 0.00001 0.00004 -0.00005 0.00009 -0.00003 0.00006 0.00015 0.00008 0.00008 -0.00010 -0.00028 0.00006 -0.00010 0.00004 0.00006 -0.00010 0.00004 0.00002 -0.00001 0.00007 -0.00014 0.00003 0.00002 -0.00004 0.00008 0.00004 -0.00011 0.00001 0.00001 -0.00005 0.00002 0.00003 -0.00176 0.00077 -0.00069 0.00184 0.00235 0.00260 0.00239 0.00113 0.00138 0.00117 0.00032 0.00001 0.00003 0.00029 -0.00002 0.00000 -0.00006 -0.00016 -0.00004 -0.00013 -0.00001 0.00023 -0.00003 0.00021 0.00014 -0.00015 0.00021 0.00033 0.00005 0.00040 0.00009 -0.00019 0.00017 -0.00005 0.00001 0.00004 0.00010 -0.00038 -0.00055 -0.00048 -0.00047 -0.00064 -0.00057 0.00019 0.00008 -0.00004 -0.00016 0.00021 0.00010 0.00019 0.00044 0.00033 0.00043 0.00021 -0.00004 0.00015 -0.00010 -0.00028 -0.00003 -0.00016 0.00008 -0.00049 -0.00067 0.00031 -0.00005 -0.00032 0.00002 0.00000 0.00006 0.00018 -0.00001 0.00004 0.00001 -0.00003 -0.00003 0.00001 0.00041 0.00008 -0.00005 0.00005 -0.00002 0.00004 0.00008 0.00006 -0.00003 0.00005 0.00009 -0.00002 0.00000 0.00048 0.00007 0.00021 0.00120 0.00199 0.00248 -0.00001 0.00000 -0.00001 0.00005 -0.00025 -0.00032 -0.00012 0.00024 0.00044 -0.00003 -0.00007 0.00010 -0.00002 -0.00004 0.00006 0.00023 0.00009 -0.00024 -0.00004 0.00021 -0.00025 0.00006 -0.00018 0.00012 0.00004 -0.00017 0.00012 -0.00010 0.00000 -0.00011 -0.00027 0.00027 0.00022 -0.00005 -0.00004 -0.00012 -0.00024 0.00021 0.00026 -0.00005 0.00002 0.00003 -0.00467 0.00406 -0.00549 0.00324 0.00206 0.00224 0.00183 0.00279 0.00296 0.00255 0.00028 -0.00002 0.00017 0.00072 0.00042 0.00061 0.00041 0.00038 -0.00003 -0.00006 -0.00052 -0.00024 -0.00007 0.00020 -0.00040 -0.00063 -0.00043 -0.00002 -0.00026 -0.00005 -0.00061 -0.00084 -0.00064 0.00005 0.00002 0.00007 0.00004 -0.00067 -0.00108 -0.00088 -0.00070 -0.00111 -0.00090 0.00016 0.00013 -0.00010 -0.00013 0.00068 0.00031 0.00054 0.00096 0.00059 0.00081 0.00004 -0.00006 0.00007 -0.00003 -0.00015 -0.00005 -0.00012 -0.00002 2.68781 2.79822 1.95571 1.94146 1.92704 2.87943 2.70129 2.70073 2.93427 2.09384 2.08661 2.67795 2.87607 2.67787 2.87666 2.11199 2.08485 2.66604 2.07251 2.66585 2.07267 2.08909 2.09243 2.08516 2.09279 2.09016 2.08525 2.07099 1.98379 1.98849 1.94705 2.06595 1.98400 2.02022 2.09375 2.10034 2.08867 1.95645 1.92581 1.94318 1.89809 1.87582 1.86106 2.08476 2.11875 2.07962 2.08567 2.11942 2.07804 1.91559 1.97164 1.87151 1.91085 1.93122 1.86222 2.11108 2.08001 2.09209 2.11036 2.08094 2.09189 1.95790 1.94765 1.93256 1.86419 1.88091 1.87674 1.94905 1.95612 1.93216 1.86837 1.87565 1.87864 2.08581 2.09883 2.09855 1.43279 -2.39147 -0.82391 1.63502 3.05492 -1.09046 0.95624 -0.95078 1.18702 -3.04947 1.55356 -2.61135 -0.54842 -1.55666 0.56162 2.62455 -3.10556 0.04726 0.00487 -3.12550 3.10563 -0.04741 -0.00468 3.12547 -3.11545 0.99427 -1.05345 1.03359 -1.13988 3.09559 -0.97481 3.13491 1.08720 -0.00152 3.14066 3.12910 -0.01190 -0.96719 1.12401 -3.06926 2.18559 -2.00639 0.08352 0.00115 -3.14032 -3.12928 0.01244 -1.12254 0.97376 3.07146 2.00766 -2.17923 -0.08153 -0.00202 3.14016 3.13898 -0.00202 0.00221 -3.13997 -3.13951 0.00149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000266 0.000039 0.007308 0.001362 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.108555e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 2 7 26 27 28 4 5 6 7 13 14 8 10 9 11 15 16 12 17 12 18 19 20 21 22 23 24 25 1.4226 1.4811 1.0348 1.0274 1.0199 1.5237 1.4295 1.4291 1.5527 1.108 1.1042 1.4171 1.522 1.4171 1.5223 1.1174 1.1032 1.4108 1.0967 1.4107 1.0968 1.1055 1.1072 1.1034 1.1074 1.106 1.1035 1.0959 -DE/DX = 0.0003|-DE/DX = -0.0002|-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|-DE/DX = 0.0|-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 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 2 2 7 1 1 27 4 4 5 3 3 3 7 7 13 3 3 8 3 3 9 1 1 1 4 4 15 5 5 12 6 6 12 5 5 5 19 19 20 6 6 6 22 22 23 8 8 9 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 7 26 26 27 28 28 5 6 6 7 13 14 13 14 14 8 10 10 9 11 11 4 15 16 15 16 16 12 17 17 12 18 18 19 20 21 20 21 21 22 23 24 23 24 24 9 25 25 113.6353 113.9277 111.5454 118.3016 113.5607 115.6081 119.9635 120.3405 119.6724 112.0938 110.3555 111.3543 108.7591 107.4628 106.6055 119.45 121.3992 119.1477 119.501 121.4361 119.0595 109.7418 112.9619 107.2435 109.486 110.6393 106.7118 120.9525 119.1861 119.8613 120.9124 119.2383 119.8493 112.1854 111.5923 110.7338 106.8257 107.7526 107.5167 111.6753 112.0797 110.7117 107.0633 107.4549 107.6231 119.5109 120.2527 120.2363 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 7 7 26 26 2 2 2 26 26 26 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 3 13 13 13 14 14 14 3 3 10 10 3 3 3 8 8 8 3 3 11 11 3 3 3 9 9 9 5 5 17 17 6 6 18 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 2 2 2 2 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.12040000000002 AuxInfo=1/0/N:10,11,12,8,9,4,7,5,6,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,10.3/rA:28NNC3CC3C3CC3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s3;s1s4;s5;s6;s5;s6;s8s9;s4;s4;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.426898 0.000000 3.798864 4.848811 0.000000 2.472888 3.717755 1.495720 0.000000 4.608530 5.569641 1.394924 2.503978 0.000000 4.621611 5.569230 1.394982 2.503958 2.416005 0.000000 1.458977 2.337864 2.510974 1.533754 3.337303 3.337247 0.000000 5.913678 6.784823 2.416155 3.786095 1.394853 2.789864 4.560844 0.000000 5.923824 6.784438 2.416056 3.785997 2.789633 1.394853 4.560732 2.416005 0.000000 4.522501 5.444217 2.515380 2.913483 1.493920 3.792846 3.539356 2.488812 4.283389 0.000000 4.550314 5.443425 2.515488 2.913544 3.792864 1.493900 3.539328 4.283598 2.488872 5.030611 0.000000 6.472806 7.316882 2.789800 4.285520 2.415813 2.416013 5.062794 1.394784 1.394900 3.775104 3.775310 0.000000 2.710773 4.020283 2.146987 1.096724 3.355882 2.667115 2.167547 4.518589 4.033430 3.893543 2.553917 4.787494 0.000000 2.694587 4.020065 2.146532 1.096760 2.666048 3.355925 2.166810 4.032534 4.518308 2.552219 3.894211 4.786871 1.718305 0.000000 2.104787 2.566436 2.752347 2.165021 3.748571 3.125779 1.097321 4.766832 4.294270 4.274609 3.059120 4.991643 2.528907 3.071615 0.000000 2.097552 2.577626 2.741407 2.164877 3.116957 3.732505 1.097194 4.281421 4.748273 3.060501 4.259816 4.974458 3.072238 2.536632 1.758707 0.000000 6.681797 7.501497 3.407470 4.666983 2.164987 3.876521 5.375054 1.086771 3.394212 2.703376 5.370131 2.144199 5.468111 4.747733 5.662722 4.937086 0.000000 6.697863 7.501059 3.407424 4.666963 3.876288 2.165000 5.375039 3.394127 1.086771 5.369918 2.703514 2.144200 4.748902 5.468071 4.948068 5.643001 4.279510 0.000000 3.847951 4.591998 2.819199 2.834697 2.152248 4.142546 2.980602 3.244681 4.801648 1.093289 5.223263 4.442878 3.903821 2.515135 3.788043 2.277075 3.503453 5.870775 0.000000 4.606058 5.696847 2.875389 2.967953 2.141325 4.174389 3.860419 3.171616 4.785264 1.094856 5.285370 4.383512 3.774631 2.262134 4.722611 3.596421 3.393074 5.852908 1.790279 0.000000 5.518752 6.330091 3.423933 3.996154 2.150406 4.565219 4.531802 2.577278 4.781077 1.096206 5.913437 3.969773 4.973465 3.632990 5.212846 3.909162 2.325946 5.842480 1.752964 1.759253 0.000000 4.632655 5.693818 2.874760 2.966330 4.173999 2.141417 3.858426 4.785670 3.172599 5.284564 1.094826 4.384460 2.261389 3.774269 3.587769 4.710962 5.853341 3.394605 5.545508 5.313907 6.225900 0.000000 3.883304 4.592235 2.820001 2.836446 4.142971 2.152077 2.981855 4.801647 3.243825 5.224047 1.093254 4.442330 2.519436 3.906104 2.272391 3.773755 5.870735 3.502267 5.186514 5.547868 6.155290 1.790281 0.000000 5.549939 6.330379 3.424027 3.996305 4.565176 2.150307 4.532630 4.781164 2.577183 5.913430 1.096177 3.969832 3.634434 4.973931 3.910231 5.196726 5.842597 2.325862 6.155094 6.226156 6.712318 1.759155 1.752955 0.000000 7.536639 8.332950 3.875921 5.371641 3.400097 3.400224 6.112851 2.154060 2.154111 4.641835 4.641951 1.086121 5.853025 5.852407 5.989882 5.971972 2.465214 2.465091 5.342331 5.261813 4.641193 5.262956 5.341450 4.641110 0.000000 1.019350 2.009472 4.068126 2.677608 5.082325 4.690067 2.043907 6.368324 6.059836 5.164274 4.323086 6.782354 2.483566 2.982395 2.411531 2.947049 7.221662 6.735246 4.635442 5.133436 6.216001 4.230944 3.643518 5.291171 7.853423 0.000000 2.011741 1.019838 5.021221 4.015635 5.885946 5.498578 2.613933 7.006847 6.684704 5.994811 5.172628 7.356323 4.185362 4.543925 2.398139 3.000132 7.798022 7.280054 5.207136 6.324665 6.895161 5.502470 4.202045 5.942150 8.341448 2.259328 0.000000 2.002877 1.019261 5.715308 4.465191 6.432556 6.465319 3.226111 7.695673 7.723038 6.188444 6.259223 8.267775 4.651934 4.619111 3.522006 3.491615 8.392442 8.437034 5.321345 6.323965 7.070593 6.394828 5.407393 7.154339 9.298556 2.332218 1.626692 0.000000 1.5093840 0.5566703 0.4412978 -9.89316 -9.88832 -9.88779 -9.88566 -9.88504 -9.88402 -9.87781 -0.89756 -0.78793 -0.73482 -0.70982 -0.69508 -0.64757 -0.61196 -0.60805 -0.55728 -0.51338 -0.51172 -0.46422 -0.44484 -0.44099 -0.43132 -0.40811 -0.38208 -0.37929 -0.37391 -0.36496 -0.35311 -0.35177 -0.34128 -0.33013 -0.31751 -0.30441 -0.29707 -0.28125 -0.27875 -0.21224 -0.20631 -0.20527 -0.16616 -0.02226 -0.01726 0.05143 0.07627 0.09698 0.09964 0.10944 0.11075 0.11662 0.13501 0.13888 0.14178 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15948 0.83080 0.85353 0.77194 0.89242 1.16264 0.94919 0.11130 0.33093 0.19929 1.15953 0.83083 0.86284 0.79461 0.92848 1.10216 0.98580 0.16560 0.38208 0.29849 1.17429 0.81378 0.75089 0.40394 0.89429 0.92987 0.80397 -0.07114 -0.05879 0.14008 1.17417 0.81411 0.71737 0.71880 0.87668 0.94779 0.88861 0.11688 0.16333 0.16369 1.17434 0.81384 0.75803 0.35710 0.91192 0.91459 0.78442 -0.07533 -0.14610 0.17882 1.17434 0.81383 0.75744 0.35550 0.91229 0.91237 0.78768 -0.07935 -0.14879 0.18010 1.17432 0.81415 0.73812 0.60005 0.79262 0.95540 0.89588 0.03068 0.29502 0.12293 1.17435 0.81401 0.75212 0.52849 0.91012 0.93572 0.79224 0.11653 0.20036 0.23548 1.17434 0.81401 0.75196 0.52788 0.91002 0.93532 0.79331 0.11560 0.20191 0.23662 1.17414 0.81424 0.72371 0.72249 0.93471 0.89343 0.92865 0.23854 0.18207 0.23457 1.17415 0.81424 0.72416 0.71926 0.93087 0.89676 0.92711 0.24888 0.18674 0.23339 1.17438 0.81410 0.75540 0.50987 0.92163 0.92495 0.77952 0.16259 -0.04281 0.23378 0.52007 0.26769 0.51661 0.23499 0.52367 0.28710 0.51718 0.23122 0.52174 0.24039 0.52195 0.24155 0.51461 0.24540 0.51330 0.25299 0.51574 0.25269 0.51366 0.25250 0.51597 0.25725 0.51571 0.24852 0.52164 0.25032 0.51986 0.24867 0.51688 0.24592 0.51039 0.21714 0.9167 -2.4768 -0.6283 2.7147 -65.8242 -68.1321 -77.1311 -10.8770 -3.4442 -0.8938 4.5383 2.2304 -6.7686 -10.8770 -3.4442 -0.8938 23.6882 2.7711 -7.4431 -14.4127 -42.4250 5.6065 -8.2189 -2.7443 1.2712 -4.8300 -1862.5236 -892.9834 -233.3958 -160.9196 -48.5067 4.6850 -0.1102 -8.1713 -3.2353 -517.8401 -465.2149 -189.1565 -23.0677 -4.4856 -13.5649 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 0 148.12040000000002 AuxInfo=1/0/N:10,11,12,8,9,4,7,5,6,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,10.3/rA:28NNC3CC3C3CC3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s3;s1s4;s5;s6;s5;s6;s8s9;s4;s4;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.422588 0.000000 3.842880 4.976295 0.000000 2.481523 3.776712 1.523718 0.000000 4.667086 5.684668 1.429465 2.557496 0.000000 4.694141 5.759800 1.429138 2.562056 2.471527 0.000000 1.481105 2.430407 2.551885 1.552652 3.391554 3.398545 0.000000 5.985283 6.928637 2.458350 3.854504 1.417106 2.833701 4.620339 0.000000 6.006409 6.989884 2.458685 3.857821 2.834626 1.417080 4.625791 2.437495 0.000000 4.598404 5.527737 2.574243 2.984132 1.521968 3.878093 3.622735 2.534869 4.356161 0.000000 4.656632 5.688588 2.574678 2.993433 3.878725 1.522256 3.637541 4.355497 2.533952 5.148734 0.000000 6.560144 7.505918 2.845766 4.369028 2.460739 2.460128 5.133606 1.410835 1.410719 3.842489 3.841547 0.000000 2.711425 4.070390 2.173464 1.108016 3.422423 2.711700 2.178286 4.598401 4.104611 3.980560 2.601956 4.877641 0.000000 2.662275 3.976561 2.183156 1.104166 2.717724 3.434167 2.158435 4.112192 4.610759 2.599323 3.993207 4.888194 1.773739 0.000000 2.175670 2.776715 2.779491 2.194716 3.784290 3.162398 1.117400 4.794267 4.327630 4.349138 3.150145 5.025910 2.548099 3.087216 0.000000 2.092722 2.622617 2.817730 2.198944 3.196462 3.834007 1.103215 4.371559 4.851292 3.155946 4.393826 5.080319 3.100115 2.516180 1.781749 0.000000 6.742183 7.618671 3.449251 4.729360 2.174094 3.930399 5.426018 1.096700 3.432070 2.718776 5.452156 2.175770 5.548150 4.815147 5.684834 5.012078 0.000000 6.775622 7.717625 3.449824 4.734339 3.931414 2.174713 5.434323 3.432091 1.096789 5.452911 2.718017 2.175611 4.809806 5.561431 4.973921 5.744292 4.339017 0.000000 3.906005 4.653120 2.884774 2.886651 2.192953 4.243942 3.057076 3.310188 4.897009 1.105456 5.360091 4.533396 3.967679 2.503486 3.869263 2.367362 3.539360 5.975840 0.000000 4.672253 5.740969 2.935447 3.038023 2.186927 4.265516 3.943574 3.244539 4.874033 1.107236 5.401008 4.474978 3.868424 2.324129 4.804813 3.680714 3.443032 5.950296 1.776684 0.000000 5.605628 6.423906 3.482352 4.071533 2.173257 4.644369 4.619810 2.612688 4.841890 1.103432 6.026337 4.022203 5.065356 3.690862 5.285986 4.012647 2.328296 5.916347 1.784221 1.782972 0.000000 4.731413 5.902880 2.936702 3.047498 4.267312 2.188366 3.957135 4.875090 3.245330 5.401898 1.107430 4.475908 2.322864 3.884396 3.687867 4.836839 5.951244 3.443952 5.670972 5.428424 6.339752 0.000000 3.980651 4.852478 2.886508 2.900586 4.245040 2.192326 3.077534 4.895279 3.306777 5.361459 1.106020 4.530174 2.521088 3.979654 2.375433 3.912753 5.974005 3.535000 5.344086 5.673186 6.293973 1.780024 0.000000 5.669910 6.608624 3.482452 4.080643 4.644420 2.173267 4.636137 4.840302 2.610666 6.025936 1.103479 4.020102 3.693554 5.078113 4.006021 5.337160 5.914639 2.326095 6.293322 6.337994 6.816571 1.782463 1.783242 0.000000 7.631197 8.532699 3.941682 5.464877 3.452543 3.451972 6.189399 2.179322 2.179042 4.713668 4.712484 1.095917 5.954493 5.965108 6.026903 6.083001 2.509028 2.508486 5.438563 5.361225 4.696597 5.362008 5.434461 4.694038 0.000000 1.034751 2.070876 4.108551 2.669227 5.134514 4.775969 2.095237 6.442101 6.164363 5.214740 4.450038 6.884727 2.456717 2.917857 2.552295 2.973950 7.282158 6.840970 4.672327 5.155297 6.277809 4.332756 3.768113 5.443839 7.966712 0.000000 2.113106 1.027403 5.441741 4.326447 6.279709 6.007609 2.932655 7.444511 7.219990 6.309107 5.731771 7.864010 4.474068 4.717751 2.893406 3.250638 8.197739 7.832085 5.473298 6.585601 7.212051 6.001858 4.770697 6.544613 8.863442 2.443250 0.000000 2.055215 1.019916 5.712532 4.445650 6.297624 6.617752 3.233314 7.587415 7.851814 5.916592 6.605576 8.283552 4.759873 4.419718 3.743631 3.276138 8.197201 8.629085 4.979663 6.033613 6.761515 6.743943 5.812226 7.560471 9.315747 2.634130 1.732510 0.000000 1.4568295 0.5344657 0.4226299 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= 149 149 149 150 150 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 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= 5460 NPrTT= 27328 LenC2= 5171 LenP2D= 17671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -499.165508623264 -499.259181039031 -0.093672415768 -499.425450584793 -0.166269545761 -499.424788784124 0.000661800669 -499.428178676419 -0.003389892296 -499.428459525411 -0.000280848992 -499.428468670784 -0.000009145373 -499.428418326843 0.000050343941 -499.428418605592 -0.000000278749 -499.428418590528 0.000000015064 -499.428418648308 -0.000000057780 -499.428418653391 -0.000000005082 -499.428418653505 -0.000000000114 -499.428418653521 -0.000000000016 -499.428418653529 -0.000000000008 -499.428418654 15 4.976883966176e+02 -2.552694951943e+03 8.597093372491e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.60644695e-01 -9.74431836e-01 -2.47186348e-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 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 -0.003061724 0.013880113 -0.007812140 0.015421086 0.001294910 0.007022250 0.009452040 -0.001491748 -0.006881589 0.007754528 0.000799423 -0.009419892 -0.002797783 0.016396056 0.002758425 -0.003523158 -0.015429591 0.003296703 -0.006776408 0.007372289 -0.005363814 -0.009801427 0.001938004 0.003847629 -0.009783171 -0.002403397 0.003725282 -0.001446204 0.010079527 0.000800455 -0.001803118 -0.010335563 0.000230282 -0.011606406 -0.000043667 0.003661961 0.001186436 -0.008792442 -0.001315136 0.003321668 0.007302598 0.001570365 -0.006198416 -0.010685668 0.009309059 0.003129866 0.003715474 0.001815590 -0.000921757 0.006660296 0.000508117 -0.001092334 -0.006705604 0.000565224 0.008743608 0.001143783 -0.000507641 0.005802321 0.002561804 -0.006285044 -0.004045806 0.003293304 0.001276432 0.005498752 -0.002677293 -0.006591449 0.008815924 -0.001060119 0.000245678 -0.003979901 -0.003339770 0.001293250 -0.006620276 -0.000008403 0.002357713 -0.003107748 -0.010742639 -0.015662377 -0.002094296 -0.014511768 0.017390768 0.009533706 0.011790093 -0.001836097 0.017390768 0.007035924 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -499.443586227295 -499.443667721112 -0.000081493817 -499.443666523003 0.000001198110 -499.443670392241 -0.000003869238 -499.443646013100 0.000024379141 -499.443645880427 0.000000132673 -499.443646303861 -0.000000423434 -499.443646399461 -0.000000095599 -499.443646402150 -0.000000002689 -499.443646402234 -0.000000000085 -499.443646402234 0.000000000001 -499.443646402247 -0.000000000013 -499.443646402 12 4.967898726043e+02 -2.527810812483e+03 8.479633837660e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 -14.002644 -13.991987 -9.911185 -9.904649 -9.903835 -9.900991 -9.893130 -9.890878 -9.890460 -9.890013 -9.888231 -9.883846 -0.868922 -0.773398 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15940 0.83103 0.83977 0.75274 0.86774 1.18271 0.95940 0.09861 0.36793 0.22333 1.15924 0.83137 0.82843 0.73512 0.98346 1.03770 1.05441 0.27605 0.29664 0.37952 1.17439 0.81384 0.74815 0.47031 0.88013 0.91050 0.78974 -0.07481 -0.08457 0.15604 1.17423 0.81414 0.71659 0.73415 0.86434 0.93983 0.88056 0.11797 0.17369 0.15712 1.17442 0.81390 0.75547 0.40659 0.89758 0.89733 0.77714 -0.07102 -0.14927 0.18192 1.17441 0.81390 0.75481 0.40666 0.89880 0.89477 0.77991 -0.08160 -0.14800 0.18368 1.17440 0.81418 0.73789 0.60357 0.77756 0.94576 0.88458 0.02443 0.28664 0.11399 1.17439 0.81405 0.75202 0.54249 0.89794 0.92862 0.78682 0.10723 0.19081 0.23992 1.17439 0.81405 0.75193 0.54214 0.89848 0.92786 0.78758 0.11059 0.18814 0.24007 1.17419 0.81428 0.72203 0.73662 0.92588 0.88300 0.92136 0.23976 0.18560 0.23656 1.17420 0.81428 0.72221 0.73530 0.92519 0.88355 0.91963 0.25194 0.18477 0.23473 1.17441 0.81414 0.75452 0.52226 0.91463 0.91405 0.77837 0.15625 -0.02838 0.23643 0.51524 0.28222 0.51343 0.24716 0.51482 0.29355 0.51527 0.24828 0.51738 0.25438 0.51748 0.25501 0.50968 0.25452 0.50847 0.25933 0.51247 0.25994 0.50875 0.26012 0.51042 0.26176 0.51240 0.25661 0.51661 0.26070 0.50714 0.25158 0.50078 0.23634 0.50026 0.20121 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 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 -0.282665 -0.581951 0.216276 -0.572621 0.315926 0.322660 -0.363000 -0.434310 -0.435226 -0.839274 -0.845809 -0.236684 0.202546 0.239404 0.191630 0.236445 0.228238 0.227507 0.235804 0.232201 0.227590 0.231122 0.227814 0.230995 0.222690 0.241287 0.262879 0.298524 0.00000 5.74153020e-01 -5.80212985e-01 -1.55004090e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4594 -1.4748 -0.3940 2.1118 -63.1939 -66.8709 -77.1457 -5.6673 -2.0493 -0.1198 5.8762 2.1992 -8.0755 -5.6673 -2.0493 -0.1198 39.6406 6.7708 -6.2112 -8.0901 -17.2498 17.1402 -2.6325 -1.0444 1.2245 -2.3624 -1903.3315 -927.5851 -235.2083 -46.7231 9.0258 3.7118 -5.8064 -6.7659 -8.9060 -511.2985 -461.0133 -195.6751 -12.8450 -3.3114 -12.8547 0 -499.4436464 6.073E-9 7.714E-5 4.3688467,1.6350836,-6.0039303,-4.2134863,-1.5235812,-0.089075 C01 [X(C10H16N2)] 0.574153 -0.580213 -0.1550041 @ -0.000401290 0.000120003 0.000046035 0.000371443 0.000032733 0.000058336 -0.000015955 0.000021704 -0.000055983 0.000042676 -0.000018925 -0.000056485 0.000008096 0.000041050 0.000013269 -0.000034019 -0.000032632 -0.000007917 0.000199880 0.000021668 -0.000147640 -0.000017600 -0.000065879 0.000016426 -0.000001626 0.000054135 0.000013929 -0.000042456 0.000030639 0.000018445 -0.000041712 -0.000036338 0.000015902 0.000008184 0.000013137 -0.000012717 -0.000027680 -0.000026774 0.000028856 -0.000039389 0.000040450 0.000015735 -0.000022335 -0.000074141 0.000102070 0.000031599 0.000011073 0.000012740 0.000014010 0.000029506 -0.000003953 0.000006295 -0.000019246 -0.000007732 0.000040233 -0.000018029 -0.000006289 0.000042417 -0.000009972 -0.000014049 -0.000015070 -0.000020306 0.000002497 0.000026555 0.000015678 -0.000017862 0.000036223 0.000010010 -0.000009176 -0.000024957 0.000024514 -0.000002931 -0.000002817 0.000006280 -0.000004358 0.000017390 -0.000098036 -0.000114016 -0.000095484 -0.000098899 0.000078981 -0.000062610 0.000046600 0.000037887 148.12040000000002 AuxInfo=1/0/N:10,11,12,8,9,4,7,5,6,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,10.3/rA:28NNC3CC3C3CC3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s3;s1s4;s5;s6;s5;s6;s8s9;s4;s4;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000035694 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:10,11,12,8,9,4,7,5,6,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,10.3/rA:28NNC3CC3C3CC3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s3;s1s4;s5;s6;s5;s6;s8s9;s4;s4;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10127.inp" -scrdir="/scratch/" chk=000035694-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035694 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 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 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 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 (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| 0.000407 0.000078 0.011771 0.003990 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.698267e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 683.6139247541 152 352 152 45 45 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 0 148.12040000000002 AuxInfo=1/0/N:10,11,12,8,9,4,7,5,6,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,10.3/rA:28NNC3CC3C3CC3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s3;s1s4;s5;s6;s5;s6;s8s9;s4;s4;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.422588 0.000000 3.842881 4.976295 0.000000 2.481522 3.776711 1.523719 0.000000 4.667086 5.684669 1.429465 2.557497 0.000000 4.694141 5.759800 1.429137 2.562056 2.471527 0.000000 1.481105 2.430407 2.551885 1.552652 3.391554 3.398545 0.000000 5.985284 6.928637 2.458350 3.854504 1.417105 2.833702 4.620339 0.000000 6.006409 6.989884 2.458684 3.857821 2.834626 1.417080 4.625791 2.437495 0.000000 4.598405 5.527737 2.574242 2.984132 1.521968 3.878093 3.622735 2.534869 4.356161 0.000000 4.656632 5.688589 2.574678 2.993433 3.878725 1.522256 3.637541 4.355497 2.533952 5.148733 0.000000 6.560144 7.505918 2.845766 4.369028 2.460739 2.460128 5.133606 1.410835 1.410719 3.842488 3.841547 0.000000 2.711425 4.070390 2.173464 1.108016 3.422423 2.711699 2.178286 4.598401 4.104610 3.980559 2.601956 4.877641 0.000000 2.662276 3.976562 2.183156 1.104167 2.717725 3.434166 2.158435 4.112192 4.610758 2.599322 3.993207 4.888194 1.773739 0.000000 2.175670 2.776715 2.779491 2.194716 3.784290 3.162397 1.117400 4.794267 4.327630 4.349138 3.150145 5.025910 2.548099 3.087217 0.000000 2.092722 2.622617 2.817730 2.198943 3.196462 3.834007 1.103215 4.371559 4.851292 3.155946 4.393826 5.080319 3.100114 2.516180 1.781749 0.000000 6.742183 7.618671 3.449251 4.729360 2.174094 3.930399 5.426018 1.096699 3.432070 2.718777 5.452156 2.175770 5.548150 4.815147 5.684834 5.012079 0.000000 6.775622 7.717625 3.449823 4.734340 3.931414 2.174713 5.434323 3.432092 1.096790 5.452911 2.718017 2.175611 4.809806 5.561431 4.973920 5.744292 4.339017 0.000000 3.906005 4.653121 2.884774 2.886651 2.192952 4.243942 3.057077 3.310188 4.897008 1.105456 5.360092 4.533396 3.967678 2.503485 3.869264 2.367363 3.539360 5.975840 0.000000 4.672254 5.740969 2.935447 3.038023 2.186927 4.265515 3.943574 3.244538 4.874033 1.107236 5.401008 4.474978 3.868423 2.324128 4.804813 3.680714 3.443032 5.950295 1.776683 0.000000 5.605628 6.423905 3.482352 4.071533 2.173257 4.644369 4.619810 2.612688 4.841890 1.103432 6.026337 4.022204 5.065356 3.690861 5.285986 4.012646 2.328297 5.916347 1.784220 1.782972 0.000000 4.731412 5.902880 2.936702 3.047498 4.267313 2.188366 3.957135 4.875090 3.245330 5.401898 1.107430 4.475908 2.322864 3.884396 3.687866 4.836839 5.951243 3.443952 5.670971 5.428424 6.339751 0.000000 3.980651 4.852478 2.886508 2.900585 4.245040 2.192326 3.077534 4.895279 3.306777 5.361458 1.106020 4.530175 2.521087 3.979654 2.375432 3.912753 5.974005 3.535000 5.344087 5.673186 6.293973 1.780024 0.000000 5.669910 6.608624 3.482452 4.080644 4.644421 2.173268 4.636138 4.840302 2.610666 6.025936 1.103479 4.020103 3.693555 5.078114 4.006021 5.337160 5.914639 2.326095 6.293323 6.337995 6.816572 1.782463 1.783242 0.000000 7.631197 8.532699 3.941681 5.464877 3.452542 3.451972 6.189398 2.179322 2.179042 4.713667 4.712483 1.095916 5.954493 5.965108 6.026902 6.083000 2.509028 2.508486 5.438563 5.361224 4.696597 5.362007 5.434461 4.694037 0.000000 1.034751 2.070876 4.108551 2.669226 5.134514 4.775968 2.095237 6.442101 6.164362 5.214740 4.450037 6.884727 2.456717 2.917857 2.552295 2.973950 7.282158 6.840969 4.672327 5.155297 6.277809 4.332755 3.768112 5.443839 7.966711 0.000000 2.113105 1.027403 5.441741 4.326446 6.279710 6.007609 2.932655 7.444512 7.219990 6.309107 5.731771 7.864010 4.474068 4.717751 2.893407 3.250638 8.197739 7.832085 5.473299 6.585600 7.212051 6.001858 4.770697 6.544614 8.863442 2.443249 0.000000 2.055215 1.019916 5.712531 4.445649 6.297624 6.617752 3.233314 7.587415 7.851813 5.916592 6.605575 8.283551 4.759872 4.419718 3.743631 3.276138 8.197201 8.629084 4.979663 6.033613 6.761514 6.743942 5.812225 7.560471 9.315746 2.634130 1.732509 0.000000 C10H16N2 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 0 148.12040000000002 AuxInfo=1/0/N:10,11,12,8,9,4,7,5,6,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,10.3/rA:28NNC3CC3C3CC3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s3;s1s4;s5;s6;s5;s6;s8s9;s4;s4;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4568296 0.5344657 0.4226299 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= 5460 NPrTT= 27328 LenC2= 5171 LenP2D= 17671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -499.202090227034 -499.288281346387 -0.086191119354 -499.441648732284 -0.153367385897 -499.441611028449 0.000037703835 -499.443613407484 -0.002002379035 -499.443659973625 -0.000046566141 -499.443673305655 -0.000013332030 -499.443634877139 0.000038428517 -499.443635160154 -0.000000283015 -499.443635135633 0.000000024521 -499.443635213499 -0.000000077866 -499.443635216479 -0.000000002979 -499.443635216827 -0.000000000349 -499.443635216866 -0.000000000039 -499.443635216872 -0.000000000005 -499.443635217 15 4.967899128996e+02 -2.527810843599e+03 8.479633707289e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 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= 11628 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409920. 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= 11628 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= 5.53D-15 1.15D-09 XBig12= 2.18D+02 7.53D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.53D-15 1.15D-09 XBig12= 4.95D+01 1.46D+00. 84 vectors produced by pass 2 Test12= 5.53D-15 1.15D-09 XBig12= 1.57D-01 5.27D-02. 84 vectors produced by pass 3 Test12= 5.53D-15 1.15D-09 XBig12= 1.99D-05 4.91D-04. 42 vectors produced by pass 4 Test12= 5.53D-15 1.15D-09 XBig12= 2.74D-09 7.22D-06. 3 vectors produced by pass 5 Test12= 5.53D-15 1.15D-09 XBig12= 3.14D-13 5.62D-08. 2 vectors produced by pass 6 Test12= 5.53D-15 1.15D-09 XBig12= 2.83D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 383 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.783 -0.934 131.553 11.179 -0.120 80.841 245.456 -2.710 239.983 33.617 0.247 136.133 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1147.700S Fri May 5 11:40:56 2017 -14.00264 -13.99199 -9.91118 -9.90465 -9.90384 -9.90099 -9.89313 -9.89088 -9.89046 -9.89001 -9.88823 -9.88385 -0.86892 -0.77340 -0.72178 -0.69974 -0.68431 -0.64038 -0.60472 -0.60338 -0.54813 -0.50742 -0.50643 -0.46112 -0.44109 -0.43065 -0.42513 -0.40528 -0.37745 -0.37366 -0.36650 -0.35845 -0.35110 -0.34875 -0.33965 -0.32302 -0.31957 -0.30286 -0.29110 -0.28032 -0.27883 -0.20365 -0.20309 -0.18162 -0.17253 -0.02651 -0.02074 0.06412 0.07046 0.09043 0.09869 0.10147 0.10765 0.11871 0.13583 0.13943 0.14655 0.15389 0.15875 0.15949 0.16083 0.16360 0.17033 0.17560 0.18364 0.19706 0.20091 0.21366 0.22420 0.23645 0.25254 0.25617 0.26171 0.28559 0.29692 0.30207 0.31428 0.32041 0.32085 0.33883 0.35872 0.36651 0.37690 0.38851 0.39134 0.39577 0.39790 0.40987 0.41996 0.42920 0.44050 0.44872 0.45079 0.45718 0.46389 0.47263 0.49599 0.51853 0.52901 0.54430 0.56671 0.57644 0.59001 0.62917 0.63771 0.66051 0.68787 0.70575 0.74410 0.76625 0.77509 0.80452 0.81972 0.89950 0.91531 0.92777 0.94001 0.95517 0.96431 0.96839 0.99654 1.02736 1.05637 1.07327 1.09223 1.10030 1.12807 1.13100 1.15913 1.18207 1.19211 1.21757 1.23198 1.25549 1.26997 1.29457 1.32969 1.43327 1.46496 1.52108 22.33058 22.56048 22.59200 22.60448 22.63381 22.64759 22.68274 22.70864 22.71512 22.81975 31.41578 31.48408 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 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 -0.282663 -0.581957 0.216288 -0.572545 0.315935 0.322633 -0.363035 -0.434308 -0.435217 -0.839278 -0.845815 -0.236667 0.202526 0.239379 0.191626 0.236451 0.228244 0.227500 0.235801 0.232204 0.227593 0.231123 0.227810 0.230997 0.222686 0.241286 0.262880 0.298524 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.041376 -0.020553 0.216288 -0.130640 0.315935 0.322633 0.065042 -0.206064 -0.207718 -0.143680 -0.155885 -0.013982 0.00000 5.79085172e-01 5.76580563e-01 1.50220630e-01 1.51782753e+02 -9.33928641e-01 1.31553497e+02 1.11790428e+01 -1.19737769e-01 8.08412129e+01 -22.2687 -11.7507 -11.3493 -0.0007 0.0002 0.0006 40.2359 64.2681 78.3660 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 40.0906 64.2477 78.2655 123.3837 134.0331 138.6837 145.7555 223.6032 230.0799 280.3532 331.1192 339.6933 355.9094 406.8187 451.5828 461.3648 512.6883 519.1199 530.8619 556.2360 672.1634 713.2840 756.5833 777.3810 788.4658 824.5200 895.2073 897.6904 973.3427 986.1296 998.9785 1019.4948 1034.2791 1041.8170 1050.4612 1093.5821 1097.2376 1150.5182 1172.8628 1176.9747 1193.2834 1234.6070 1256.6005 1263.0506 1266.7697 1283.1044 1347.3824 1370.7429 1393.8783 1397.2086 1436.5645 1451.7441 1464.4384 1469.2859 1471.7985 1476.2798 1481.0094 1491.9103 1500.1208 1596.0880 1606.1612 1647.9265 2882.0909 2968.8299 2973.0086 2988.2939 3044.3214 3047.5703 3049.7613 3064.2196 3079.9382 3082.2613 3114.2901 3123.6895 3151.4549 3330.0273 3412.6709 3595.5590 3.6657 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5.5975 5.9875 5.9568 6.0050 6.0651 6.1367 6.1493 6.2021 6.2752 6.4331 7.0187 7.1858 8.3530 1.1942 0.0217 7.5667 5.0029 0.2664 0.5682 3.6202 0.1103 3.8793 3.8166 4.6585 4.2710 53.4817 184.9558 6.4389 31.2708 7.8828 0.0906 1.8743 5.4194 11.1175 60.9748 26.0194 50.5094 1.5818 1.8989 1.5801 0.0976 0.1820 4.7168 2.6335 13.3933 6.9957 1.2033 5.7499 14.0987 6.6130 3.2297 3.4238 2.1429 0.2911 1.6514 1.1973 1.3577 1.4719 1.7365 10.6229 0.9663 12.3938 12.6945 0.1020 1.5170 7.3298 25.7407 1.4381 29.1198 24.4007 9.9574 7.2619 6.9848 0.4536 5.2532 86.0935 37.6315 27.7727 36.7854 19.2557 14.2990 16.6841 45.6230 21.5345 21.2827 0.4055 33.3670 38.0216 23.1179 24.1644 3.3791 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 0.07 0.01 0.02 0.28 0.00 0.00 -0.08 0.00 0.00 -0.14 -0.01 -0.08 -0.04 0.03 0.07 -0.04 -0.03 0.00 -0.08 0.00 -0.08 0.03 0.04 0.07 0.03 -0.03 -0.16 -0.08 0.06 0.16 -0.08 -0.07 -0.01 0.06 0.01 0.02 -0.17 0.04 -0.01 -0.17 -0.05 -0.07 -0.11 -0.03 0.09 -0.11 0.02 -0.14 0.05 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