Gaussian 09 GINC-KIMIK2100 CBGUSER 000118389 EM64L-G09RevD.01 28-Aug-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 124.099 0 1 AuxInfo=1/0/N:10,9,4,5,6,8,7,3,2,1/E:(3,4,5)/CRV:7.3,9.2/rA:28NN2CCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s3;s2;s7;s7;s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s1;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6222.inp" -scrdir="/scratch/" chk=000118389.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 000118389 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 1 1 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 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 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 1 1 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 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 2 3 20 7 4 5 6 11 12 13 14 15 16 17 18 19 8 9 10 21 22 23 24 25 26 27 28 1.348 1.4537 1.0199 1.3002 1.5323 1.5324 1.5332 1.0965 1.0961 1.0964 1.0962 1.0966 1.0966 1.0964 1.0963 1.0961 1.5179 1.5139 1.5173 1.0959 1.0946 1.0935 1.093 1.0933 1.0951 1.0951 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 1 4 4 5 3 3 3 11 11 12 3 3 3 14 14 15 3 3 3 17 17 18 2 2 8 7 7 7 10 10 21 7 7 7 23 23 24 8 8 8 26 26 27 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 20 20 7 4 5 6 5 6 6 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 8 9 9 10 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 115.4726 110.5073 111.0683 116.2439 108.5859 108.5683 109.3778 110.0684 110.0995 110.1038 111.4052 111.0294 111.4833 107.5309 107.6902 107.5051 112.5584 111.4941 110.5839 107.9114 106.8433 107.1851 111.4204 110.751 112.1309 107.3892 107.7376 107.1828 117.297 125.3965 117.264 110.5626 108.8647 109.6029 109.7444 110.5353 107.4619 109.2094 110.5757 110.4712 108.6669 109.6747 108.2127 110.9992 111.0707 110.4366 107.6402 108.2881 108.2928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 20 2 2 2 20 20 20 1 1 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 2 2 2 9 9 9 2 2 2 8 8 8 7 7 7 21 21 21 22 22 22 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 2 3 3 3 3 3 3 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 4 5 6 4 5 6 8 9 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 10 21 22 10 21 22 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 174.3614 -58.531 -173.7386 -54.078 66.089 59.4368 179.0974 -60.7356 177.2976 -0.2565 59.6296 179.4531 -60.704 -59.0897 60.7338 -179.4233 179.3525 -60.824 59.0189 65.0453 -56.3878 -175.5373 -176.2246 62.3423 -56.8072 -54.6694 -176.1025 64.748 58.6264 178.0951 -62.2266 -60.6147 58.854 178.5322 177.8485 -62.6828 56.9955 -88.7583 31.8704 149.1481 88.9988 -150.3725 -33.0948 73.4839 -166.9897 -47.2221 -104.0709 15.4555 135.2231 -60.4115 59.3072 179.4742 179.4858 -60.7955 59.3715 61.1331 -179.1482 -58.9812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 144 168 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= 4656 NPrTT= 22842 LenC2= 4465 LenP2D= 15305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.15D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00311 0.00333 0.00340 0.00382 0.00534 0.00835 0.01392 0.01665 0.02155 0.04195 0.04520 0.05358 0.05414 0.05489 0.05517 0.05599 0.05606 0.05610 0.05660 0.05673 0.05678 0.06026 0.06191 0.07039 0.07173 0.09235 0.12918 0.14662 0.14876 0.15217 0.15431 0.15840 0.15957 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16053 0.16101 0.16123 0.16374 0.16762 0.21104 0.22646 0.24604 0.25029 0.28829 0.29148 0.29233 0.30011 0.30827 0.31714 0.33389 0.33937 0.34059 0.34078 0.34082 0.34091 0.34094 0.34107 0.34129 0.34156 0.34190 0.34242 0.34270 0.34310 0.34337 0.34433 0.34476 0.35323 0.39500 0.44449 0.53138 0.72317 RFO step: Lambda=-1.06131252D-07. 1 2 0.00094288 0.00000055 0.00000143 0.00000136 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 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 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 2.62669 2.82328 1.95054 2.49428 2.92189 2.92208 2.93781 2.08774 2.08646 2.09433 2.08361 2.08719 2.08863 2.09178 2.08928 2.08625 2.86712 2.87545 2.93195 2.08746 2.09861 2.10010 2.08254 2.09685 2.09026 2.08795 2.08948 2.02584 2.06524 2.00282 2.08103 1.85538 1.89631 1.93265 1.92794 1.92831 1.92207 1.93208 1.92249 1.94430 1.89291 1.89330 1.87708 1.91752 1.92637 1.92712 1.88782 1.90405 1.90033 1.93591 1.93733 1.91280 1.88781 1.89176 1.89716 2.04751 2.15312 2.08248 1.97689 1.88398 1.91157 1.91616 1.89879 1.87374 1.96074 1.93939 1.93313 1.87212 1.86697 1.88801 1.94602 1.93031 1.93379 1.88301 1.88002 1.88854 -2.90964 -0.42256 -3.09979 -1.02473 1.08832 0.67295 2.74802 -1.42212 -3.11494 0.01364 1.03681 3.13022 -1.07149 -1.01738 1.07603 -3.12569 3.13470 -1.05508 1.02639 1.02707 -1.05324 3.12797 3.05594 0.97562 -1.12635 -1.09247 3.11040 1.00842 1.07090 -3.11301 -1.01725 -0.97999 1.11928 -3.06815 -3.11455 -1.01528 1.08048 -1.99220 0.13319 2.16801 1.16185 -2.99594 -0.96112 1.14605 -3.03960 -0.94057 -2.00880 0.08873 2.18776 -1.00936 1.08587 -3.10316 -3.11664 -1.02141 1.07274 1.12076 -3.06720 -0.97305 0.00005 0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00012 -0.00002 -0.00004 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00007 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00008 0.00003 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00018 0.00005 -0.00003 0.00013 0.00006 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00006 -0.00004 -0.00003 -0.00002 -0.00002 -0.00014 0.00034 -0.00009 -0.00006 0.00001 0.00000 -0.00005 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 0.00012 -0.00006 -0.00008 -0.00004 -0.00008 0.00001 0.00009 0.00009 -0.00008 0.00003 -0.00007 0.00006 0.00007 0.00000 0.00005 -0.00007 -0.00006 -0.00006 0.00010 0.00005 -0.00004 0.00005 -0.00009 0.00002 0.00003 0.00003 -0.00003 0.00017 -0.00014 -0.00050 0.00020 0.00035 -0.00010 -0.00010 0.00018 0.00005 -0.00007 0.00024 -0.00007 0.00000 -0.00016 -0.00013 -0.00010 0.00009 0.00003 0.00006 0.00007 -0.00006 0.00009 0.00008 0.00003 0.00006 0.00000 -0.00006 -0.00002 -0.00056 -0.00028 0.00023 0.00027 0.00025 0.00032 0.00036 0.00034 0.00013 0.00018 0.00015 0.00009 0.00018 0.00021 -0.00002 0.00007 0.00010 0.00016 0.00025 0.00028 0.00057 0.00060 0.00061 0.00066 0.00069 0.00071 0.00053 0.00056 0.00057 0.00111 0.00080 0.00132 0.00083 0.00052 0.00105 -0.00038 -0.00049 -0.00057 -0.00009 -0.00019 -0.00028 -0.00054 -0.00066 -0.00059 -0.00039 -0.00051 -0.00044 -0.00050 -0.00062 -0.00054 -0.00011 0.00000 -0.00002 -0.00011 -0.00007 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00004 0.00005 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00018 0.00003 -0.00008 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00018 0.00004 0.00016 -0.00015 0.00005 0.00003 0.00015 -0.00015 -0.00005 -0.00003 0.00006 -0.00001 -0.00005 -0.00004 0.00003 0.00000 -0.00006 0.00002 0.00015 0.00004 -0.00012 -0.00004 0.00006 0.00009 -0.00009 -0.00004 0.00005 -0.00008 0.00002 -0.00002 0.00000 -0.00011 0.00010 -0.00003 -0.00005 -0.00003 0.00014 -0.00001 0.00003 0.00005 0.00001 -0.00006 -0.00003 -0.00007 -0.00016 -0.00006 0.00014 0.00008 0.00007 -0.00012 0.00051 -0.00029 -0.00042 -0.00035 -0.00086 -0.00099 -0.00092 0.00038 0.00015 0.00014 0.00012 0.00008 0.00015 0.00013 0.00009 0.00032 0.00030 0.00026 0.00033 0.00030 0.00024 0.00032 0.00030 0.00024 0.00014 0.00012 0.00006 0.00032 0.00037 0.00028 0.00019 0.00025 0.00015 0.00043 0.00048 0.00039 -0.00025 -0.00032 -0.00011 -0.00003 -0.00010 0.00011 -0.00126 -0.00123 -0.00121 -0.00149 -0.00147 -0.00145 -0.00027 -0.00024 -0.00030 -0.00029 -0.00025 -0.00031 -0.00041 -0.00038 -0.00043 0.00007 0.00006 -0.00005 0.00002 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00016 0.00052 -0.00006 -0.00014 0.00001 0.00003 -0.00004 -0.00003 -0.00004 -0.00003 0.00014 0.00001 0.00029 -0.00021 -0.00003 -0.00001 0.00007 -0.00014 0.00004 0.00006 -0.00002 0.00002 -0.00011 0.00002 0.00010 0.00000 -0.00001 -0.00006 0.00009 -0.00002 -0.00001 0.00001 0.00002 0.00014 -0.00018 -0.00002 0.00008 -0.00004 -0.00001 0.00015 -0.00014 -0.00061 0.00030 0.00032 -0.00016 -0.00013 0.00033 0.00004 -0.00004 0.00029 -0.00006 -0.00006 -0.00018 -0.00020 -0.00026 0.00004 0.00017 0.00014 0.00013 -0.00019 0.00060 -0.00022 -0.00040 -0.00028 -0.00087 -0.00105 -0.00093 -0.00019 -0.00013 0.00036 0.00039 0.00033 0.00046 0.00049 0.00043 0.00045 0.00048 0.00041 0.00042 0.00049 0.00045 0.00030 0.00037 0.00034 0.00030 0.00037 0.00034 0.00089 0.00097 0.00089 0.00086 0.00094 0.00086 0.00096 0.00104 0.00096 0.00086 0.00048 0.00121 0.00080 0.00042 0.00115 -0.00164 -0.00172 -0.00178 -0.00158 -0.00166 -0.00173 -0.00081 -0.00090 -0.00088 -0.00068 -0.00077 -0.00075 -0.00091 -0.00100 -0.00098 2.62676 2.82334 1.95049 2.49430 2.92188 2.92209 2.93779 2.08772 2.08645 2.09431 2.08360 2.08719 2.08862 2.09175 2.08928 2.08623 2.86710 2.87530 2.93246 2.08739 2.09847 2.10011 2.08257 2.09681 2.09023 2.08792 2.08945 2.02598 2.06525 2.00311 2.08082 1.85535 1.89629 1.93272 1.92780 1.92835 1.92213 1.93207 1.92251 1.94419 1.89293 1.89340 1.87708 1.91752 1.92631 1.92721 1.88780 1.90403 1.90034 1.93593 1.93748 1.91261 1.88779 1.89184 1.89712 2.04750 2.15327 2.08234 1.97628 1.88429 1.91189 1.91600 1.89866 1.87407 1.96078 1.93934 1.93342 1.87206 1.86690 1.88782 1.94582 1.93005 1.93383 1.88318 1.88016 1.88868 -2.90983 -0.42197 -3.10001 -1.02512 1.08804 0.67209 2.74697 -1.42305 -3.11513 0.01351 1.03717 3.13061 -1.07117 -1.01692 1.07652 -3.12526 3.13515 -1.05460 1.02681 1.02749 -1.05276 3.12842 3.05625 0.97600 -1.12601 -1.09217 3.11077 1.00876 1.07179 -3.11204 -1.01636 -0.97914 1.12022 -3.06729 -3.11359 -1.01424 1.08144 -1.99135 0.13367 2.16922 1.16265 -2.99552 -0.95996 1.14441 -3.04132 -0.94236 -2.01038 0.08707 2.18604 -1.01018 1.08496 -3.10405 -3.11732 -1.02218 1.07199 1.11985 -3.06820 -0.97402 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000019 0.003335 0.000943 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.788914e-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 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 2 3 20 7 4 5 6 11 12 13 14 15 16 17 18 19 8 9 10 21 22 23 24 25 26 27 28 1.39 1.494 1.0322 1.3199 1.5462 1.5463 1.5546 1.1048 1.1041 1.1083 1.1026 1.1045 1.1053 1.1069 1.1056 1.104 1.5172 1.5216 1.5515 1.1046 1.1105 1.1113 1.102 1.1096 1.1061 1.1049 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 3 1 1 1 1 4 4 5 3 3 3 11 11 12 3 3 3 14 14 15 3 3 3 17 17 18 2 2 8 7 7 7 10 10 21 7 7 7 23 23 24 8 8 8 26 26 27 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 20 20 7 4 5 6 5 6 6 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 8 9 9 10 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 116.0719 118.3297 114.7529 119.2344 106.3055 108.6504 110.7329 110.4629 110.484 110.1262 110.7003 110.1506 111.4002 108.4559 108.4782 107.5487 109.8659 110.3726 110.4158 108.164 109.0939 108.8809 110.9194 111.001 109.5951 108.1638 108.3898 108.6993 117.3135 123.3649 119.3175 113.2674 107.9442 109.5249 109.7878 108.7928 107.3573 112.3424 111.1187 110.7602 107.2643 106.9694 108.1748 111.4989 110.5987 110.7982 107.8884 107.7173 108.2056 -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 = -0.0001|-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 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 3 20 2 2 2 20 20 20 1 1 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 2 2 2 9 9 9 2 2 2 8 8 8 7 7 7 21 21 21 22 22 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 2 2 3 3 3 3 3 3 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 7 7 4 5 6 4 5 6 8 9 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 10 21 22 10 21 22 23 24 25 23 24 25 26 27 28 26 27 28 26 27 -166.7102 -24.2111 -177.6051 -58.7124 62.3562 38.5574 157.45 -81.4814 -178.473 0.7815 59.4048 179.3485 -61.392 -58.2917 61.6519 -179.0886 179.6049 -60.4515 58.808 58.847 -60.3464 179.2192 175.0925 55.8992 -64.5352 -62.5939 178.2127 57.7783 61.3581 -178.3624 -58.2842 -56.1495 64.13 -175.7918 -178.4506 -58.1711 61.9071 -114.1448 7.6312 124.2179 66.5692 -171.6548 -55.068 65.6639 -174.1563 -53.8909 -115.0957 5.0841 125.3495 -57.8323 62.2157 -177.7983 -178.5704 -58.5224 61.4636 64.2145 -175.7375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.099 AuxInfo=1/0/N:10,9,4,5,6,8,7,3,2,1/E:(3,4,5)/CRV:7.3,9.2/rA:28NN2CCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s3;s2;s7;s7;s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s1;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.348001 0.000000 1.453711 2.369801 0.000000 2.425130 3.669358 1.532323 0.000000 2.424950 2.806165 1.532431 2.511549 0.000000 2.437835 2.934063 1.533207 2.512661 2.512816 0.000000 2.248924 1.300198 3.552686 4.664331 3.980011 4.148679 0.000000 3.641388 2.409284 4.776047 6.044943 4.952875 5.133077 1.517887 0.000000 2.773318 2.502576 4.223094 4.926653 4.865843 5.011707 1.513942 2.588703 0.000000 4.361084 3.207674 5.436563 6.717016 5.862074 5.405806 2.494815 1.517322 3.360638 0.000000 2.694158 3.937510 2.185588 1.096517 2.765472 3.479017 4.760518 6.186303 4.816412 7.043072 0.000000 3.386981 4.520480 2.180534 1.096056 2.772806 2.774611 5.617919 6.925880 5.992085 7.573838 1.768539 0.000000 2.703729 4.004340 2.186441 1.096356 3.478419 2.767100 4.862811 6.290954 4.922488 6.783089 1.770581 1.768117 0.000000 2.753729 2.586624 2.199715 3.485418 1.096164 2.749937 3.733209 4.402521 4.888549 5.288024 3.798550 3.771099 4.349425 0.000000 2.670150 3.086351 2.186865 2.793039 1.096611 3.478959 4.028912 5.045143 4.712691 6.164582 2.597271 3.164366 3.798565 1.772996 0.000000 3.382649 3.847694 2.175438 2.734903 1.096606 2.800659 5.058164 5.990935 5.936124 6.835354 3.070157 2.541754 3.755463 1.760888 1.765138 0.000000 2.702176 3.306456 2.186448 2.779149 3.478699 1.096371 4.336023 5.373977 4.989260 5.427059 3.787613 3.144679 2.582343 3.765296 4.337858 3.811078 0.000000 3.394269 3.937851 2.178014 2.754905 2.786102 1.096321 5.191940 6.135247 6.063510 6.415958 3.771591 2.564109 3.098473 3.104685 3.808120 2.627063 1.767030 0.000000 2.740670 2.698211 2.195048 3.483813 2.761343 1.096062 3.882209 4.576637 5.000796 4.739850 4.345533 3.781274 3.790022 2.544123 3.764174 3.152533 1.770760 1.764441 0.000000 1.019877 1.954613 2.054109 2.634337 3.333007 2.660144 2.511737 3.932208 2.666250 4.381935 2.994828 3.647438 2.476890 3.695660 3.619556 4.188698 2.490479 3.657381 3.066102 0.000000 3.870808 2.543386 4.751956 6.140208 4.621894 5.066583 2.140263 1.095913 3.449044 2.150999 6.308443 6.907500 6.546522 3.882027 4.750497 5.590141 5.503523 5.962748 4.384369 4.380100 0.000000 4.366078 3.255928 5.589617 6.753719 5.694532 6.111571 2.148693 1.094570 2.683020 2.159983 6.746870 7.681187 7.001267 5.191869 5.605971 6.757733 6.344675 7.118445 5.620680 4.639006 1.766073 0.000000 2.954349 2.909926 4.364905 4.938149 5.300492 4.943930 2.139429 3.188154 1.093502 3.509228 4.961706 6.011418 4.696977 5.399648 5.296335 6.316844 4.682844 6.011121 5.009553 2.459216 4.126752 3.423526 0.000000 3.823179 3.363397 5.262092 5.987744 5.770216 6.039087 2.156308 2.632833 1.092968 3.393041 5.808021 7.050555 5.999402 5.693975 5.534406 6.858190 6.030368 7.096654 5.934236 3.754459 3.574951 2.288418 1.776340 0.000000 2.648370 2.777998 3.998193 4.451559 4.564118 5.064399 2.155232 3.398250 1.093281 4.366380 4.125550 5.521115 4.519763 4.782812 4.215329 5.597866 5.121582 6.036839 5.236235 2.663101 4.073987 3.438675 1.787740 1.771095 0.000000 4.583853 3.645569 5.789830 6.910647 6.425500 5.794634 2.756403 2.166177 3.128112 1.095074 7.205653 7.837997 6.820394 5.998722 6.684497 7.425444 5.630787 6.851488 5.274482 4.379833 3.068616 2.518949 3.019625 3.055553 4.213975 0.000000 4.112726 3.024096 4.983106 6.309524 5.491947 4.679517 2.748681 2.167064 3.805021 1.095066 6.792689 7.078317 6.351604 4.903543 5.978489 6.375768 4.665200 5.640858 3.931689 4.105000 2.506719 3.075117 3.800954 4.107972 4.743891 1.767809 0.000000 5.378480 4.153395 6.393175 7.729930 6.676895 6.306412 3.449986 2.158462 4.302937 1.094199 8.052242 8.552601 7.841056 5.986374 6.972022 7.621370 6.379154 7.267056 5.537039 5.459820 2.487719 2.496483 4.515906 4.149036 5.299165 1.774389 1.774435 0.000000 2.3671770 0.6542579 0.6051861 -9.88197 -9.87669 -9.87359 -9.86824 -9.86415 -0.92677 -0.77777 -0.71057 -0.66371 -0.64386 -0.61622 -0.61126 -0.56211 -0.50538 -0.49934 -0.42990 -0.42166 -0.40207 -0.38627 -0.37687 -0.37421 -0.36866 -0.34853 -0.34310 -0.33392 -0.32382 -0.31616 -0.30916 -0.29982 -0.29143 -0.28432 -0.28364 -0.27204 -0.21110 -0.15218 -0.01371 0.06665 0.10139 0.10887 0.11704 0.11918 0.12866 0.13243 0.13439 0.13972 0.15420 0.15879 0.16202 0.17352 0.17645 0.18082 0.18322 0.19216 0.19503 0.19888 0.20877 0.21597 0.22064 0.22736 0.23821 0.25438 0.25568 0.25708 0.26641 0.28653 0.28796 0.29689 0.30329 0.30820 0.32453 0.33178 0.34352 0.36586 0.38640 0.38784 0.39055 0.40078 0.42303 0.43139 0.45354 0.46510 0.49196 0.49735 0.51891 0.52043 0.56348 0.59854 0.65138 0.66492 0.69754 0.74714 0.75790 0.76698 0.84916 0.88687 0.91806 0.94847 0.96315 0.98208 1.00420 1.02205 1.04613 1.08107 1.09129 1.09660 1.09968 1.11488 1.11910 1.13459 1.14762 1.15477 1.16361 1.18038 1.19051 1.25329 1.28242 1.30021 1.31112 1.34747 1.46835 1.53351 22.45995 22.52575 22.60065 22.64973 22.65561 22.66040 22.67497 22.68231 31.49179 31.57775 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.00438 -13.99680 -9.92807 -9.91482 -9.88505 -9.88197 -9.87669 -9.87359 -9.86824 -9.86415 -0.92677 -0.77777 -0.71057 -0.66371 -0.64386 -0.61622 -0.61126 -0.56211 -0.50538 -0.49934 -0.42990 -0.42166 -0.40207 -0.38627 -0.37687 -0.37421 -0.36866 -0.34853 -0.34310 -0.33392 -0.32382 -0.31616 -0.30916 -0.29982 -0.29143 -0.28432 -0.28364 -0.27204 -0.21110 -0.15218 -0.01371 0.06665 0.10139 0.10887 0.11704 0.11918 0.12866 0.13243 0.13439 0.13972 0.15420 0.15879 0.16202 0.17352 0.17645 0.18082 0.18322 0.19216 0.19503 0.19888 0.20877 0.21597 0.22064 0.22736 0.23821 0.25438 0.25568 0.25708 0.26641 0.28653 0.28796 0.29689 0.30329 0.30820 0.32453 0.33178 0.34352 0.36586 0.38640 0.38784 0.39055 0.40078 0.42303 0.43139 0.45354 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84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15927 0.83092 0.83883 0.77639 0.91884 1.11853 1.03774 0.05676 0.34018 0.24648 1.15975 0.83025 0.89050 0.75689 0.90398 1.09477 0.92533 -0.06392 0.24923 0.25159 1.17438 0.81404 0.74308 0.40742 0.80316 0.86393 0.89278 -0.03596 -0.02890 0.04500 1.17423 0.81422 0.72664 0.69213 0.89813 0.90526 0.91931 0.19320 0.19459 0.21592 1.17423 0.81425 0.72754 0.68322 0.92882 0.92928 0.86547 0.21882 0.25357 0.13343 1.17423 0.81426 0.72709 0.67941 0.93056 0.89610 0.89659 0.24276 0.17707 0.18666 1.17440 0.81415 0.76566 0.34205 0.89010 0.87011 0.79248 -0.04275 0.09074 0.20236 1.17424 0.81419 0.72827 0.62624 0.88875 0.90970 0.89222 0.13450 0.15981 0.13248 1.17416 0.81430 0.72730 0.68672 0.94187 0.88849 0.91961 0.25308 0.17227 0.21510 1.17423 0.81435 0.72964 0.66126 0.92176 0.91088 0.88868 0.22068 0.20959 0.15885 0.51253 0.25348 0.51328 0.27247 0.51555 0.28324 0.51142 0.23872 0.51323 0.26294 0.51435 0.28718 0.51594 0.28712 0.51438 0.27655 0.51179 0.23841 0.51012 0.24226 0.51527 0.25514 0.51935 0.28169 0.51283 0.26307 0.51402 0.25589 0.50776 0.23508 0.51625 0.27130 0.51380 0.25281 0.51618 0.26382 0.0956 -0.8273 -1.2940 1.5388 -60.0164 -64.9848 -63.5169 -1.4810 0.5990 1.0987 2.8230 -2.1454 -0.6776 -1.4810 0.5990 1.0987 3.5314 -1.6009 1.4593 3.6085 -0.7740 6.1645 0.7838 -3.5682 3.6184 0.1027 -2044.7402 -498.6374 -305.8909 -19.0889 14.2775 1.6019 -4.4935 8.6992 4.2928 -426.3769 -406.3159 -133.1845 2.6999 3.1460 2.3037 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 0 124.099 AuxInfo=1/0/N:10,9,4,5,6,8,7,3,2,1/E:(3,4,5)/CRV:7.3,9.2/rA:28NN2CCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s3;s2;s7;s7;s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s1;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.389986 0.000000 1.494016 2.447350 0.000000 2.433093 3.729643 1.546199 0.000000 2.469955 2.926143 1.546296 2.540367 0.000000 2.508667 3.006450 1.554622 2.547538 2.542085 0.000000 2.338009 1.319917 3.657719 4.765372 4.214172 4.129127 0.000000 3.717572 2.425273 4.859392 6.129900 5.138118 5.122091 1.517217 0.000000 2.836252 2.503330 4.307592 5.010747 5.142878 4.895473 1.521625 2.622618 0.000000 4.694489 3.501260 5.773035 7.025383 6.270975 5.680958 2.562991 1.551519 3.248763 0.000000 2.677173 3.985654 2.195204 1.104785 2.780293 3.514696 4.922416 6.312896 5.036811 7.364393 0.000000 3.406859 4.596346 2.187689 1.104107 2.798912 2.794671 5.726077 7.017335 6.077435 7.889240 1.792182 0.000000 2.705747 4.034804 2.206700 1.108273 3.515517 2.802178 4.876203 6.311062 4.859105 7.025706 1.795815 1.784720 0.000000 2.704515 2.593223 2.183004 3.496629 1.102599 2.800725 3.838662 4.476722 5.022867 5.615237 3.770460 3.822918 4.358528 0.000000 2.725212 3.268157 2.190897 2.756136 1.104491 3.507681 4.417525 5.383187 5.194571 6.676035 2.536462 3.110486 3.782127 1.787428 0.000000 3.437341 3.943637 2.192023 2.827347 1.105257 2.770602 5.254144 6.128086 6.188955 7.184407 3.183195 2.635224 3.842938 1.798500 1.797655 0.000000 2.789378 3.392101 2.207033 2.775496 3.512573 1.106921 4.277710 5.355566 4.767847 5.695325 3.797727 3.111661 2.571784 3.819150 4.365873 3.786730 0.000000 3.471324 4.009281 2.207075 2.840498 2.785233 1.105601 5.190080 6.118380 5.987475 6.676498 3.849222 2.637751 3.205620 3.152653 3.796319 2.554952 1.791824 0.000000 2.743557 2.687987 2.187887 3.502201 2.793570 1.103996 3.747054 4.460974 4.768967 4.934708 4.353642 3.818050 3.794844 2.598974 3.810199 3.130434 1.793081 1.795494 0.000000 1.032182 2.087855 2.142160 2.544878 3.379568 2.953323 2.572158 4.070110 2.501293 4.854417 2.766883 3.608392 2.394771 3.721439 3.563962 4.261465 2.845324 3.935390 3.334295 0.000000 3.857621 2.470634 4.735590 6.145991 4.732992 4.928837 2.134213 1.104635 3.520964 2.188114 6.372121 6.919115 6.485871 3.896438 5.048913 5.642027 5.359220 5.812164 4.138556 4.447770 0.000000 4.363497 3.173584 5.602535 6.781409 5.766724 6.065060 2.159050 1.110537 2.863641 2.179594 6.803850 7.714705 6.990671 5.124362 5.822895 6.801971 6.320791 7.061256 5.468745 4.671348 1.784783 0.000000 2.947823 2.909776 4.282245 4.830189 5.392589 4.648517 2.199099 3.343648 1.111326 3.600761 5.010092 5.871949 4.450308 5.390438 5.577609 6.353449 4.277625 5.735782 4.633731 2.315589 4.207686 3.788129 0.000000 3.912914 3.394215 5.384344 6.109484 6.140747 5.913049 2.176735 2.679873 1.102030 3.046223 6.097662 7.178778 5.936221 5.922045 6.157392 7.203652 5.762632 7.012695 5.685928 3.598219 3.736339 2.610226 1.782262 0.000000 2.766853 2.813845 4.231543 4.689192 4.991343 5.128353 2.177959 3.388055 1.109606 4.265076 4.486605 5.786773 4.590899 5.037486 4.826344 6.048677 5.069341 6.166165 5.181910 2.375936 4.162819 3.438257 1.784960 1.791238 0.000000 4.964591 3.963899 6.175847 7.265689 6.857445 6.141478 2.829983 2.211019 2.956443 1.106119 7.563209 8.198154 7.120599 6.331719 7.200285 7.810602 5.987025 7.190165 5.533712 4.898539 3.116279 2.565294 3.172940 2.495667 4.014017 0.000000 4.582496 3.467600 5.456274 6.739638 6.047518 5.083403 2.849199 2.198689 3.649977 1.104896 7.235027 7.515622 6.699623 5.406606 6.619608 6.857608 5.036640 6.023966 4.275211 4.754701 2.526446 3.102334 3.738121 3.696412 4.698033 1.787483 0.000000 5.680677 4.407549 6.708935 8.023910 7.054209 6.586303 3.515643 2.201837 4.235990 1.105706 8.347349 8.858851 8.081395 6.288890 7.448009 7.941147 6.669139 7.529688 5.749187 5.913750 2.548696 2.499850 4.664275 3.884063 5.201820 1.786191 1.790744 0.000000 2.4090976 0.6078409 0.5698557 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 134 134 134 134 134 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 4656 NPrTT= 22842 LenC2= 4447 LenP2D= 15167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.25D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 134 134 134 134 134 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -424.208266358752 -424.313990359725 -0.105724000973 -424.516274112816 -0.202283753091 -424.514677187615 0.001596925201 -424.517743201578 -0.003066013964 -424.518076998767 -0.000333797189 -424.518096417037 -0.000019418270 -424.518098378564 -0.000001961527 -424.518064533426 0.000033845138 -424.518064736336 -0.000000202910 -424.518064716236 0.000000020100 -424.518064740474 -0.000000024238 -424.518064742284 -0.000000001810 -424.518064742318 -0.000000000034 -424.518064742322 -0.000000000003 -424.518064742 15 4.229442957839e+02 -2.126046743552e+03 7.087449687731e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760192. IVT= 75998 IEndB= 75998 NGot= 2818572288 MDV= 2775097705 LenX= 2775097705 LenY= 2775078768 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.76179325e-02 -3.25498388e-01 -5.09095632e-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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022526605 -0.031436764 -0.016778700 0.026951227 0.026137099 0.027379175 -0.012143364 0.013342105 0.005396449 -0.000487952 -0.004010967 0.000532815 -0.004896441 0.003235592 0.007081969 -0.007592244 0.010464582 -0.002570595 0.026093056 -0.000172311 0.007606840 -0.013814257 -0.003788121 0.005884407 -0.000146459 0.008818186 0.001734339 0.007392838 0.004921531 -0.006380067 0.001968142 -0.004030637 0.003660262 -0.004059597 0.003865286 0.000257150 0.000807855 -0.002055166 -0.007430413 0.005428909 0.001194862 -0.001671132 0.001885370 -0.005403275 0.001837359 -0.006636468 0.001855748 -0.000948922 0.000640397 -0.002906225 -0.007190727 -0.006110188 0.003126081 -0.000239545 0.005608565 0.000860289 0.003131431 -0.003724563 -0.015350212 -0.009977911 -0.002269909 0.004784268 0.003846056 0.005642535 -0.004312656 0.002978319 -0.001018568 -0.007793761 -0.010100571 0.006040622 -0.001127357 -0.000468601 -0.008948942 -0.004805220 -0.000103432 0.003395387 -0.003884450 -0.005755093 -0.004381729 0.003921736 -0.001492639 0.006902381 0.004549753 -0.000218225 0.031436764 0.009167094 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -424.534161205759 -424.534181265122 -0.000020059363 -424.534180071499 0.000001193623 -424.534181434291 -0.000001362792 -424.534181462124 -0.000000027833 -424.534181465962 -0.000000003839 -424.534181466187 -0.000000000225 -424.534181466203 -0.000000000017 -424.534181466 8 4.222623187270e+02 -2.104730744571e+03 6.985148986068e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760192. IVT= 75998 IEndB= 75998 NGot= 2818572288 MDV= 2775097705 LenX= 2775097705 LenY= 2775078768 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.010566 -14.004466 -9.937094 -9.916120 -9.893200 -9.887693 -9.883419 -9.879146 -9.873081 -9.867552 -0.898191 -0.768216 -0.703290 -0.658548 -0.642318 -0.615522 -0.606498 -0.562211 -0.499409 -0.495909 -0.431405 -0.416798 -0.393943 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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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15931 0.83104 0.83156 0.77416 0.90169 1.02783 1.11472 0.10088 0.27960 0.34782 1.15988 0.83017 0.89707 0.76613 0.89329 1.04903 0.93376 -0.04003 0.26072 0.27038 1.17448 0.81406 0.74169 0.43791 0.77845 0.85237 0.88822 -0.01936 -0.01997 0.03581 1.17426 0.81425 0.72464 0.70623 0.89637 0.89647 0.91359 0.19940 0.19357 0.21530 1.17426 0.81428 0.72691 0.68761 0.92540 0.92124 0.86103 0.21382 0.23228 0.13616 1.17428 0.81430 0.72641 0.68817 0.92533 0.88685 0.88926 0.23140 0.17451 0.18163 1.17439 0.81427 0.76147 0.33754 0.87081 0.85805 0.82277 -0.06398 0.10160 0.18255 1.17429 0.81423 0.72556 0.64581 0.88265 0.90398 0.88024 0.11929 0.17968 0.13959 1.17420 0.81435 0.72313 0.71081 0.93044 0.89201 0.90778 0.27847 0.17728 0.20168 1.17428 0.81439 0.72731 0.67616 0.90167 0.90854 0.88496 0.20212 0.21585 0.16943 0.50943 0.25975 0.50981 0.27313 0.51082 0.28817 0.50817 0.24349 0.51039 0.27259 0.51069 0.29706 0.51117 0.29127 0.51047 0.28600 0.50847 0.24816 0.50097 0.23579 0.51122 0.25779 0.51205 0.28781 0.50596 0.27055 0.51008 0.24954 0.50473 0.25498 0.51231 0.27848 0.51070 0.26351 0.51109 0.27190 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 H H H H H H H H H H H H H H H H H H -0.368613 -0.020400 0.316352 -0.734067 -0.692993 -0.692145 0.140526 -0.465311 -0.810135 -0.674701 0.230819 0.217058 0.201011 0.248334 0.217021 0.192250 0.197563 0.203531 0.243373 0.263234 0.230988 0.200141 0.223488 0.240381 0.240289 0.209206 0.225792 0.217010 0.00000 -1.48505332e-02 -4.33140705e-01 -5.85334361e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0377 -1.1009 -1.4878 1.8512 -59.4878 -63.7101 -65.2613 -1.0454 0.6482 1.6433 3.3319 -0.8904 -2.4415 -1.0454 0.6482 1.6433 5.0303 -4.0498 -1.5414 3.4140 0.1034 3.3928 1.5610 -3.3007 0.3542 0.7006 -2202.3433 -471.1736 -325.8893 -34.4081 42.0375 -10.5558 -18.6454 37.4913 -15.9794 -448.6329 -438.3453 -132.5109 -1.8576 11.4205 -0.2097 0 -424.5341815 8.297E-9 3.843E-5 2.4772069,-0.6619776,-1.8152293,-0.7772118,0.4819454,1.2217476 C01 [X(C8H18N2)] -0.0148505 -0.4331407 -0.5853344 @ -0.000023040 -0.000063295 -0.000014713 0.000065146 0.000067567 0.000011788 0.000007485 0.000029067 -0.000027433 0.000001106 -0.000007378 0.000016882 -0.000010524 -0.000013148 -0.000006401 -0.000006832 -0.000012316 0.000001676 -0.000042019 -0.000023218 -0.000075177 -0.000065449 -0.000083855 0.000215171 -0.000029305 0.000038448 0.000031870 0.000086559 0.000045984 -0.000149376 -0.000003840 0.000010593 0.000004558 0.000001464 0.000002244 0.000002973 0.000001603 0.000011354 0.000006770 -0.000001037 0.000006209 0.000002640 0.000002931 -0.000000850 0.000004063 0.000005981 0.000005641 0.000015095 -0.000013174 0.000004221 0.000004400 0.000006799 0.000015818 -0.000003589 -0.000005385 -0.000006449 0.000009448 0.000011082 0.000001905 0.000010201 0.000019137 0.000002659 -0.000025801 -0.000001710 0.000016192 -0.000043316 -0.000005732 -0.000006640 0.000004326 0.000006434 -0.000008364 -0.000005304 0.000023767 -0.000005945 -0.000016670 -0.000007805 -0.000009192 0.000016490 -0.000011881 -0.000013373 0.000012937 -0.000011759 -0.000003876 -0.000003509 124.099 AuxInfo=1/0/N:10,9,4,5,6,8,7,3,2,1/E:(3,4,5)/CRV:7.3,9.2/rA:28NN2CCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s3;s2;s7;s7;s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s1;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000118389 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.099 0 1 AuxInfo=1/0/N:10,9,4,5,6,8,7,3,2,1/E:(3,4,5)/CRV:7.3,9.2/rA:28NN2CCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s3;s2;s7;s7;s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s1;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-941.inp" -scrdir="/scratch/" chk=000118389-Freq.chk nprocshared=12 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 000118389 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 1 1 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 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 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 1 1 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| 0.000354 0.000080 0.034282 0.011207 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.744207e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 559.4193615847 136 312 136 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 124.099 AuxInfo=1/0/N:10,9,4,5,6,8,7,3,2,1/E:(3,4,5)/CRV:7.3,9.2/rA:28NN2CCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s3;s2;s7;s7;s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s1;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.389986 0.000000 1.494016 2.447351 0.000000 2.433094 3.729644 1.546199 0.000000 2.469954 2.926143 1.546295 2.540368 0.000000 2.508666 3.006451 1.554622 2.547538 2.542085 0.000000 2.338008 1.319917 3.657719 4.765372 4.214172 4.129126 0.000000 3.717571 2.425272 4.859391 6.129900 5.138118 5.122091 1.517217 0.000000 2.836252 2.503330 4.307592 5.010747 5.142878 4.895473 1.521625 2.622618 0.000000 4.694489 3.501259 5.773036 7.025383 6.270975 5.680958 2.562991 1.551519 3.248763 0.000000 2.677174 3.985655 2.195204 1.104785 2.780294 3.514696 4.922416 6.312896 5.036811 7.364393 0.000000 3.406859 4.596347 2.187689 1.104107 2.798912 2.794671 5.726077 7.017335 6.077434 7.889240 1.792182 0.000000 2.705748 4.034805 2.206701 1.108273 3.515517 2.802178 4.876204 6.311062 4.859106 7.025706 1.795815 1.784719 0.000000 2.704514 2.593223 2.183003 3.496629 1.102599 2.800725 3.838662 4.476722 5.022867 5.615237 3.770460 3.822918 4.358528 0.000000 2.725211 3.268157 2.190896 2.756136 1.104491 3.507680 4.417524 5.383187 5.194571 6.676035 2.536462 3.110486 3.782127 1.787428 0.000000 3.437341 3.943637 2.192023 2.827347 1.105257 2.770602 5.254143 6.128086 6.188955 7.184407 3.183196 2.635224 3.842938 1.798501 1.797655 0.000000 2.789378 3.392101 2.207033 2.775496 3.512573 1.106921 4.277709 5.355566 4.767847 5.695325 3.797727 3.111661 2.571784 3.819150 4.365873 3.786730 0.000000 3.471324 4.009281 2.207075 2.840498 2.785233 1.105600 5.190079 6.118379 5.987475 6.676498 3.849223 2.637751 3.205620 3.152653 3.796319 2.554952 1.791824 0.000000 2.743557 2.687988 2.187887 3.502201 2.793570 1.103996 3.747054 4.460974 4.768967 4.934709 4.353642 3.818050 3.794843 2.598974 3.810198 3.130434 1.793080 1.795493 0.000000 1.032183 2.087855 2.142161 2.544879 3.379568 2.953323 2.572158 4.070109 2.501292 4.854417 2.766883 3.608392 2.394772 3.721439 3.563962 4.261465 2.845324 3.935390 3.334295 0.000000 3.857621 2.470635 4.735591 6.145991 4.732993 4.928838 2.134214 1.104635 3.520964 2.188114 6.372122 6.919116 6.485872 3.896438 5.048914 5.642028 5.359220 5.812165 4.138557 4.447771 0.000000 4.363497 3.173584 5.602535 6.781409 5.766724 6.065060 2.159050 1.110537 2.863642 2.179594 6.803850 7.714705 6.990671 5.124362 5.822894 6.801971 6.320791 7.061256 5.468745 4.671348 1.784783 0.000000 2.947824 2.909777 4.282246 4.830189 5.392589 4.648517 2.199100 3.343648 1.111326 3.600761 5.010092 5.871948 4.450308 5.390438 5.577609 6.353450 4.277624 5.735782 4.633732 2.315589 4.207686 3.788130 0.000000 3.912914 3.394215 5.384344 6.109484 6.140746 5.913049 2.176735 2.679873 1.102030 3.046223 6.097662 7.178778 5.936221 5.922045 6.157392 7.203652 5.762632 7.012694 5.685928 3.598219 3.736339 2.610226 1.782263 0.000000 2.766853 2.813844 4.231544 4.689192 4.991343 5.128353 2.177958 3.388054 1.109606 4.265075 4.486606 5.786773 4.590900 5.037486 4.826344 6.048677 5.069341 6.166164 5.181910 2.375936 4.162819 3.438257 1.784960 1.791238 0.000000 4.964592 3.963899 6.175848 7.265689 6.857445 6.141478 2.829984 2.211019 2.956443 1.106119 7.563210 8.198155 7.120600 6.331719 7.200285 7.810603 5.987025 7.190165 5.533712 4.898539 3.116279 2.565294 3.172940 2.495667 4.014016 0.000000 4.582496 3.467600 5.456274 6.739639 6.047518 5.083403 2.849200 2.198689 3.649977 1.104897 7.235027 7.515623 6.699623 5.406606 6.619607 6.857608 5.036640 6.023965 4.275211 4.754701 2.526446 3.102334 3.738122 3.696412 4.698033 1.787484 0.000000 5.680677 4.407548 6.708935 8.023910 7.054209 6.586303 3.515643 2.201837 4.235990 1.105707 8.347350 8.858851 8.081395 6.288889 7.448009 7.941147 6.669138 7.529687 5.749187 5.913750 2.548695 2.499850 4.664276 3.884063 5.201820 1.786191 1.790744 0.000000 C8H18N2 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 0 124.099 AuxInfo=1/0/N:10,9,4,5,6,8,7,3,2,1/E:(3,4,5)/CRV:7.3,9.2/rA:28NN2CCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s3;s2;s7;s7;s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s1;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4090979 0.6078409 0.5698557 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= 4656 NPrTT= 22842 LenC2= 4447 LenP2D= 15167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.25D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 134 134 134 134 134 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -424.242589096696 -424.339754061087 -0.097164964391 -424.525842555343 -0.186088494257 -424.516766872960 0.009075682383 -424.533525467519 -0.016758594559 -424.534003801800 -0.000478334282 -424.534015432810 -0.000011631009 -424.534018205622 -0.000002772812 -424.534138052511 -0.000119846890 -424.534138269249 -0.000000216738 -424.534138240087 0.000000029163 -424.534138283055 -0.000000042969 -424.534138286753 -0.000000003697 -424.534138287090 -0.000000000337 -424.534138287129 -0.000000000039 -424.534138287121 0.000000000008 -424.534138287 16 4.222625730962e+02 -2.104731348544e+03 6.985152755763e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760968. IVT= 76774 IEndB= 76774 NGot= 2818572288 MDV= 2775096929 LenX= 2775096929 LenY= 2775077992 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 2818571868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44692308. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.41D-15 1.15D-09 XBig12= 2.07D+02 1.11D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.41D-15 1.15D-09 XBig12= 7.78D+01 2.46D+00. 84 vectors produced by pass 2 Test12= 4.41D-15 1.15D-09 XBig12= 8.29D-02 2.99D-02. 84 vectors produced by pass 3 Test12= 4.41D-15 1.15D-09 XBig12= 1.12D-05 3.37D-04. 30 vectors produced by pass 4 Test12= 4.41D-15 1.15D-09 XBig12= 2.90D-10 1.39D-06. 3 vectors produced by pass 5 Test12= 4.41D-15 1.15D-09 XBig12= 1.24D-14 8.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 369 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.463 1.242 95.402 -1.072 2.319 85.294 226.682 6.674 152.270 -2.504 6.334 133.115 (Enter /mnt/data/applications/G09/g09/l716.exe) PT737.200S 2017-08-28T16:13:02.000+02:00 -14.01055 -14.00445 -9.93708 -9.91611 -9.89320 -9.88769 -9.88340 -9.87916 -9.87307 -9.86755 -0.89818 -0.76821 -0.70328 -0.65855 -0.64232 -0.61551 -0.60650 -0.56221 -0.49940 -0.49590 -0.43140 -0.41679 -0.39394 -0.38479 -0.37595 -0.37077 -0.36852 -0.34249 -0.34100 -0.33553 -0.32224 -0.31596 -0.31016 -0.29698 -0.29405 -0.28793 -0.28311 -0.27215 -0.20341 -0.16043 -0.01050 0.06099 0.09697 0.10216 0.11260 0.11587 0.12398 0.12871 0.13183 0.13975 0.14769 0.15419 0.16115 0.16638 0.16931 0.17486 0.17861 0.18124 0.18724 0.19111 0.19537 0.20625 0.22054 0.22251 0.22379 0.24501 0.24923 0.25034 0.27035 0.28248 0.28936 0.29315 0.30242 0.31825 0.32095 0.32769 0.34716 0.36997 0.37146 0.37920 0.38298 0.38867 0.41447 0.42029 0.44076 0.44774 0.47359 0.48610 0.50930 0.52137 0.53372 0.56648 0.62829 0.66713 0.70097 0.71932 0.74250 0.77543 0.84526 0.87068 0.91325 0.93724 0.96545 0.97387 0.98047 1.01340 1.03113 1.05326 1.07531 1.08828 1.09314 1.09787 1.11703 1.12525 1.13887 1.15305 1.16743 1.17798 1.20008 1.24922 1.27324 1.29121 1.31151 1.33054 1.43634 1.48435 22.44885 22.51420 22.59924 22.63629 22.64171 22.64843 22.66259 22.66900 31.48639 31.54520 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 H H H H H H H H H H H H H H H H H H -0.368508 -0.020530 0.316149 -0.733892 -0.692952 -0.692108 0.140850 -0.465484 -0.810182 -0.674779 0.230776 0.216992 0.200967 0.248328 0.217017 0.192253 0.197562 0.203543 0.243386 0.263229 0.230998 0.200153 0.223485 0.240382 0.240291 0.209239 0.225794 0.217038 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N C C C C C C C C -0.105279 -0.020530 0.316149 -0.085156 -0.035353 -0.047617 0.140850 -0.034333 -0.106024 -0.022707 0.00000 -1.09106178e-03 5.62222967e-01 4.62805305e-01 1.43463232e+02 1.24211693e+00 9.54021845e+01 -1.07191339e+00 2.31934354e+00 8.52942133e+01 -14.8989 -9.1266 -0.0007 -0.0006 -0.0006 5.4482 42.4996 54.3486 98.0781 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 42.4227 54.2761 98.0775 123.8830 145.5952 175.1487 201.4761 217.2490 238.5692 243.7734 248.8562 296.3678 323.1191 362.1516 371.5313 417.9631 448.3708 470.0101 537.8928 552.0208 577.5262 746.6949 782.6365 801.2756 905.2101 924.8679 933.6053 945.8301 952.3442 990.8136 1005.3776 1022.8063 1030.8898 1054.3537 1068.9940 1147.4987 1219.2647 1239.2345 1242.4531 1258.4897 1283.3639 1324.9507 1364.9182 1372.9885 1377.1974 1384.9017 1394.7062 1444.4095 1448.1917 1457.0708 1463.5975 1465.0116 1468.4583 1471.7712 1474.0262 1478.5082 1483.7670 1490.6084 1499.3185 1595.5495 2940.9822 2959.7957 2969.4603 2973.6208 2976.6507 2988.2330 3008.8456 3050.6062 3061.9945 3069.0488 3074.0501 3082.3105 3084.6469 3087.4846 3092.8977 3093.9547 3103.3195 3373.0654 2.6065 2.7632 2.9854 2.2766 1.2788 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