Gaussian 09 GINC-KIMIK2072 CBGUSER 000271817 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 128.08769999999998 0 1 AuxInfo=1/0/N:7,8,9,10,6,5,4,3,2,1/E:(1,2)/rA:28ONNCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s2;s4;s4;s6;s3s9;s5;s5;s6;s6;s2;s9;s9;s7;s7;s7;s8;s8;s8;s10;s10;s1;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19239.inp" -scrdir="/scratch/" chk=000271817.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271817 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 16 14 14 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 15.9949146 14.0030740 14.0030740 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 0 2 2 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 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 4 26 5 6 15 10 27 28 5 7 8 11 12 9 13 14 18 19 20 21 22 23 10 16 17 24 25 1.4512 0.9699 1.4909 1.4968 1.026 1.4932 1.0149 1.0152 1.556 1.5231 1.5298 1.1139 1.109 1.5358 1.1139 1.1113 1.0945 1.0989 1.0986 1.0927 1.0978 1.0972 1.5364 1.1125 1.1058 1.1115 1.1143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 6 10 10 27 1 1 1 5 5 7 2 2 2 4 4 11 2 2 2 9 9 13 4 4 4 18 18 19 4 4 4 21 21 22 6 6 6 10 10 16 3 3 3 9 9 24 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 26 6 15 15 27 28 28 5 7 8 7 8 8 4 11 12 11 12 12 9 13 14 13 14 14 18 19 20 19 20 20 21 22 23 22 23 23 10 16 17 16 17 17 9 24 25 24 25 25 112.0562 111.507 109.3261 109.7287 110.8306 110.2903 107.066 105.3152 103.5201 109.1315 112.5041 112.5225 113.0872 110.0526 109.1645 113.7896 107.7767 109.7599 106.0601 109.2145 107.391 113.1977 109.8947 110.2998 106.7493 111.9207 110.8485 110.5263 108.7357 106.9072 107.7303 112.822 110.562 111.0133 107.637 107.7504 106.7989 110.8908 109.8497 110.7001 109.4313 110.4422 105.3783 109.3861 113.2224 107.3841 110.2191 109.7589 106.7665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 26 26 26 6 6 6 15 15 15 5 5 5 15 15 15 27 27 27 28 28 28 1 1 1 7 7 7 8 8 8 1 1 1 5 5 5 8 8 8 1 1 1 5 5 5 7 7 7 2 2 2 13 13 13 14 14 14 6 6 6 16 16 16 17 17 17 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 7 8 4 11 12 4 11 12 9 13 14 9 13 14 9 24 25 9 24 25 2 11 12 2 11 12 2 11 12 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 16 17 10 16 17 10 16 17 3 24 25 3 24 25 3 24 25 -77.3814 164.3242 43.6406 170.2805 52.1855 -66.0621 -68.2065 173.6985 55.4509 173.3124 -67.5578 50.0088 52.0334 171.1632 -71.2702 -59.8161 63.528 -178.8745 -178.2041 -54.8601 62.7375 -177.737 -58.7889 56.2902 -65.6613 53.2868 168.3659 63.4847 -177.5672 -62.4881 -75.8267 162.5893 43.2124 170.9905 49.4065 -69.9704 42.1377 -79.4463 161.1768 -71.9045 48.6888 167.0327 44.6149 165.2083 -76.4478 173.4582 -65.9484 52.3955 175.5553 54.4665 -61.4978 57.9912 -63.0975 -179.0618 -59.437 179.4743 63.51 -177.6464 57.2503 -60.0689 -56.3113 178.5855 61.2663 59.2577 -65.8455 176.8353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 168 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= 4328 LenP2D= 14634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.58D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00283 0.00293 0.00371 0.00407 0.00455 0.00462 0.00487 0.00688 0.01693 0.02460 0.03461 0.04053 0.04157 0.04166 0.04494 0.04820 0.05404 0.05441 0.05466 0.05517 0.05673 0.05727 0.05848 0.06321 0.06748 0.08298 0.08906 0.09018 0.09390 0.11829 0.12184 0.12524 0.12627 0.13085 0.15264 0.15879 0.15982 0.16000 0.16001 0.16010 0.16065 0.16092 0.16260 0.16533 0.16862 0.21711 0.21873 0.22113 0.22695 0.24340 0.26923 0.28251 0.28950 0.29423 0.30174 0.30684 0.32167 0.32194 0.32244 0.32367 0.32449 0.32511 0.32707 0.32947 0.33074 0.33399 0.33864 0.33915 0.34032 0.34075 0.34375 0.34778 0.40991 0.43591 0.45209 0.46352 0.53371 RFO step: Lambda=-3.19386559D-07. 1 2 3 0.00191270 0.00000286 0.00000000 0.00000606 0.00000586 0.00000586 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 D59 D60 D61 D62 D63 D64 D65 D66 2.81644 1.87662 2.78653 2.79663 1.94515 2.79027 1.93715 1.93535 2.93904 2.89836 2.91835 2.09057 2.12409 2.91187 2.09454 2.11834 2.08596 2.08471 2.08592 2.09491 2.08618 2.08902 2.91492 2.08694 2.10254 2.11534 2.09268 1.89041 2.01369 1.95376 1.93758 1.98733 2.00129 1.95419 1.87406 1.83065 1.90992 1.94379 1.94697 1.95288 1.97031 1.89053 1.97329 1.87939 1.88569 1.85926 1.93602 1.88171 1.96729 1.91023 1.90669 1.85964 1.93330 1.91185 1.91375 1.91445 1.88862 1.90147 1.94317 1.91341 1.94190 1.88821 1.89111 1.88427 1.96688 1.91620 1.90565 1.90551 1.90146 1.86534 1.93032 1.98801 1.88308 1.89747 1.90084 1.86130 -1.08494 3.12876 1.03102 2.87187 0.79234 -1.26396 -1.17307 3.03058 0.97429 -3.12781 -1.03654 1.01099 0.90912 3.00038 -1.23527 -1.05091 1.09219 -3.12826 2.94957 -1.19051 0.87222 3.12270 -1.07451 0.92737 -1.16554 0.92043 2.92231 1.03019 3.11616 -1.16515 -1.20759 2.96148 0.87566 3.05381 0.93969 -1.14613 0.86136 -1.25276 2.94460 -1.16533 0.92338 3.00638 0.90590 2.99461 -1.20557 3.09661 -1.09787 0.98513 -3.12756 1.02754 -1.01211 1.08147 -1.04661 -3.08626 -0.94852 -3.07660 1.16692 3.13093 0.93599 -1.08569 -1.01814 3.07010 1.04843 1.01310 -1.18184 3.07967 -0.00021 0.00003 0.00002 0.00009 0.00004 0.00007 0.00005 0.00005 0.00008 -0.00002 0.00011 0.00000 0.00001 -0.00004 0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00011 0.00003 0.00003 -0.00002 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00005 -0.00003 -0.00004 0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 0.00003 0.00000 0.00003 0.00000 -0.00003 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00001 0.00002 0.00002 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00031 -0.00024 0.00026 0.00032 0.00012 0.00033 0.00017 0.00018 0.00013 -0.00016 -0.00003 0.00002 -0.00010 -0.00006 0.00000 -0.00010 0.00007 0.00000 0.00003 -0.00004 0.00006 0.00005 -0.00013 0.00005 -0.00003 -0.00004 -0.00001 0.00056 -0.00018 -0.00041 -0.00023 -0.00024 -0.00028 -0.00024 0.00008 0.00002 0.00016 -0.00005 -0.00020 0.00001 -0.00003 0.00008 -0.00022 0.00000 0.00009 0.00009 0.00005 -0.00004 -0.00017 -0.00007 0.00008 0.00015 -0.00002 0.00037 0.00010 -0.00015 -0.00012 -0.00020 0.00018 -0.00005 0.00022 -0.00006 -0.00009 -0.00023 -0.00008 -0.00004 0.00015 -0.00004 0.00016 -0.00015 0.00012 -0.00016 -0.00009 0.00013 -0.00005 0.00004 -0.00058 -0.00056 -0.00067 0.00067 0.00063 0.00060 -0.00012 -0.00016 -0.00019 -0.00124 -0.00133 -0.00126 -0.00037 -0.00045 -0.00039 0.00002 0.00017 0.00006 0.00074 0.00089 0.00078 0.00015 0.00024 0.00039 0.00020 0.00028 0.00043 0.00002 0.00010 0.00025 0.00000 -0.00006 -0.00010 -0.00009 -0.00014 -0.00018 0.00021 0.00015 0.00011 -0.00139 -0.00138 -0.00156 -0.00131 -0.00129 -0.00147 -0.00153 -0.00151 -0.00169 -0.00080 -0.00067 -0.00054 -0.00074 -0.00060 -0.00048 -0.00093 -0.00079 -0.00067 0.00079 0.00082 0.00073 0.00066 0.00069 0.00059 0.00054 0.00057 0.00048 -0.00050 0.00014 0.00003 0.00017 0.00004 0.00009 0.00000 0.00000 0.00025 -0.00003 0.00035 -0.00003 0.00009 -0.00006 0.00001 0.00000 0.00004 -0.00008 0.00003 0.00005 0.00000 -0.00004 -0.00003 -0.00004 0.00003 0.00000 -0.00002 -0.00026 -0.00057 -0.00020 -0.00031 -0.00033 -0.00044 -0.00042 0.00029 -0.00016 -0.00001 0.00009 0.00003 -0.00023 0.00022 -0.00026 -0.00021 0.00022 -0.00004 0.00009 -0.00007 0.00021 -0.00009 -0.00004 -0.00004 0.00005 -0.00009 -0.00027 0.00021 0.00014 -0.00003 0.00005 -0.00015 -0.00002 0.00000 -0.00007 0.00017 0.00007 -0.00001 -0.00009 -0.00005 -0.00005 0.00001 0.00019 -0.00011 0.00012 0.00004 -0.00003 -0.00009 0.00007 0.00295 0.00279 0.00316 0.00194 0.00171 0.00189 0.00081 0.00058 0.00076 -0.00062 -0.00058 -0.00044 0.00044 0.00048 0.00061 -0.00105 -0.00108 -0.00090 0.00033 0.00029 0.00047 -0.00023 -0.00028 -0.00008 -0.00021 -0.00026 -0.00006 -0.00042 -0.00047 -0.00027 0.00174 0.00180 0.00178 0.00144 0.00150 0.00149 0.00151 0.00157 0.00155 -0.00012 -0.00031 -0.00024 0.00025 0.00006 0.00014 0.00022 0.00003 0.00010 -0.00021 -0.00008 -0.00023 -0.00039 -0.00026 -0.00042 -0.00040 -0.00027 -0.00042 -0.00019 -0.00024 -0.00026 -0.00034 -0.00039 -0.00041 -0.00013 -0.00018 -0.00020 -0.00081 -0.00010 0.00029 0.00050 0.00015 0.00041 0.00018 0.00018 0.00038 -0.00020 0.00032 -0.00001 -0.00001 -0.00012 0.00001 -0.00009 0.00010 -0.00009 0.00006 0.00002 0.00006 0.00001 -0.00016 0.00001 0.00000 -0.00004 -0.00003 0.00031 -0.00073 -0.00059 -0.00052 -0.00054 -0.00069 -0.00061 0.00037 -0.00014 0.00015 0.00004 -0.00017 -0.00022 0.00019 -0.00018 -0.00043 0.00022 0.00005 0.00018 -0.00001 0.00016 -0.00026 -0.00012 0.00004 0.00020 -0.00011 0.00010 0.00031 0.00000 -0.00014 -0.00016 0.00004 -0.00007 0.00022 -0.00013 0.00008 -0.00016 -0.00009 -0.00013 0.00010 -0.00009 0.00018 0.00004 0.00002 -0.00005 -0.00005 0.00010 -0.00014 0.00011 0.00238 0.00223 0.00249 0.00262 0.00235 0.00250 0.00069 0.00042 0.00057 -0.00186 -0.00191 -0.00171 0.00008 0.00003 0.00023 -0.00103 -0.00092 -0.00085 0.00108 0.00119 0.00126 -0.00007 -0.00004 0.00031 -0.00001 0.00002 0.00038 -0.00040 -0.00037 -0.00002 0.00173 0.00174 0.00168 0.00136 0.00136 0.00131 0.00172 0.00172 0.00167 -0.00151 -0.00169 -0.00179 -0.00105 -0.00123 -0.00134 -0.00130 -0.00148 -0.00158 -0.00101 -0.00075 -0.00077 -0.00113 -0.00087 -0.00090 -0.00133 -0.00106 -0.00109 0.00060 0.00058 0.00047 0.00031 0.00029 0.00019 0.00041 0.00039 0.00028 2.81563 1.87651 2.78682 2.79713 1.94530 2.79069 1.93733 1.93553 2.93942 2.89816 2.91867 2.09056 2.12408 2.91176 2.09455 2.11825 2.08607 2.08462 2.08599 2.09492 2.08624 2.08903 2.91476 2.08695 2.10254 2.11530 2.09266 1.89072 2.01296 1.95317 1.93706 1.98679 2.00060 1.95358 1.87443 1.83051 1.91008 1.94383 1.94680 1.95265 1.97050 1.89034 1.97287 1.87961 1.88574 1.85944 1.93600 1.88188 1.96703 1.91011 1.90672 1.85984 1.93319 1.91195 1.91406 1.91445 1.88848 1.90131 1.94321 1.91334 1.94212 1.88808 1.89119 1.88411 1.96679 1.91608 1.90575 1.90542 1.90164 1.86537 1.93033 1.98796 1.88304 1.89758 1.90071 1.86141 -1.08256 3.13098 1.03352 2.87449 0.79469 -1.26146 -1.17237 3.03101 0.97486 -3.12967 -1.03845 1.00928 0.90920 3.00041 -1.23504 -1.05194 1.09127 -3.12911 2.95065 -1.18932 0.87349 3.12263 -1.07455 0.92768 -1.16555 0.92046 2.92269 1.02978 3.11579 -1.16516 -1.20585 2.96322 0.87734 3.05516 0.94105 -1.14483 0.86307 -1.25104 2.94627 -1.16684 0.92169 3.00459 0.90485 2.99338 -1.20691 3.09530 -1.09935 0.98355 -3.12857 1.02680 -1.01289 1.08034 -1.04747 -3.08716 -0.94985 -3.07767 1.16583 3.13153 0.93656 -1.08522 -1.01782 3.07039 1.04861 1.01351 -1.18146 3.07995 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000030 0.007582 0.001912 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.457014e-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 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 4 26 5 6 15 10 27 28 5 7 8 11 12 9 13 14 18 19 20 21 22 23 10 16 17 24 25 1.4904 0.9931 1.4746 1.4799 1.0293 1.4765 1.0251 1.0241 1.5553 1.5337 1.5443 1.1063 1.124 1.5409 1.1084 1.121 1.1038 1.1032 1.1038 1.1086 1.104 1.1055 1.5425 1.1044 1.1126 1.1194 1.1074 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 4 5 5 6 10 10 27 1 1 1 5 5 7 2 2 2 4 4 11 2 2 2 9 9 13 4 4 4 18 18 19 4 4 4 21 21 22 6 6 6 10 10 16 3 3 3 9 9 24 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 26 6 15 15 27 28 28 5 7 8 7 8 8 4 11 12 11 12 12 9 13 14 13 14 14 18 19 20 19 20 20 21 22 23 22 23 23 10 16 17 16 17 17 9 24 25 24 25 25 108.3126 115.3759 111.9423 111.015 113.8657 114.6654 111.9667 107.3757 104.8884 109.4306 111.3708 111.553 111.8915 112.8905 108.3192 113.0614 107.6812 108.042 106.5275 110.9255 107.8143 112.7176 109.4479 109.245 106.5495 110.7698 109.541 109.6497 109.6901 108.2102 108.9462 111.3355 109.6302 111.2626 108.1863 108.3527 107.9607 112.6937 109.7903 109.1856 109.1775 108.9456 106.8759 110.599 113.9044 107.8928 108.7173 108.9104 106.6446 -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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 26 26 26 6 6 6 15 15 15 5 5 5 15 15 15 27 27 27 28 28 28 1 1 1 7 7 7 8 8 8 1 1 1 5 5 5 8 8 8 1 1 1 5 5 5 7 7 7 2 2 2 13 13 13 14 14 14 6 6 6 16 16 16 17 17 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 7 8 4 11 12 4 11 12 9 13 14 9 13 14 9 24 25 9 24 25 2 11 12 2 11 12 2 11 12 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 16 17 10 16 17 10 16 17 3 24 25 3 24 25 3 24 -62.1622 179.2645 59.0733 164.546 45.3975 -72.4194 -67.2118 173.6397 55.8228 -179.2101 -59.3896 57.9257 52.0886 171.9091 -70.7756 -60.2126 62.5781 -179.2361 168.9982 -68.2111 49.9747 178.9175 -61.5651 53.1343 -66.7805 52.737 167.4363 59.0253 178.5427 -66.758 -69.1896 169.6802 50.1714 174.9704 53.8402 -65.6686 49.3522 -71.7779 168.7133 -66.7685 52.9056 172.2529 51.9045 171.5785 -69.0742 177.4224 -62.9035 56.4438 -179.1959 58.874 -57.9897 61.9639 -59.9662 -176.8299 -54.3463 -176.2764 66.8599 179.3892 53.628 -62.2053 -58.3351 175.9038 60.0704 58.0465 -67.7147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08769999999998 AuxInfo=1/0/N:7,8,9,10,6,5,4,3,2,1/E:(1,2)/rA:28ONNCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s2;s4;s4;s6;s3s9;s5;s5;s6;s6;s2;s9;s9;s7;s7;s7;s8;s8;s8;s10;s10;s1;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.720607 0.000000 8.617897 4.941796 0.000000 1.451200 2.496953 7.432872 0.000000 2.391649 1.490890 6.252690 1.556007 0.000000 4.852778 1.496752 3.838700 3.835259 2.469658 0.000000 2.336480 3.056194 7.661463 1.523055 2.560274 4.345407 0.000000 2.429300 3.038211 7.726034 1.529812 2.566142 4.469310 2.547027 0.000000 6.160259 2.472203 2.472454 4.967229 3.810376 1.535752 5.310743 5.315505 0.000000 7.381217 3.839270 1.493180 6.307865 4.998520 2.530167 6.637779 6.770721 1.536382 0.000000 2.596378 2.133996 6.432036 2.172632 1.113919 2.652368 2.732431 3.504004 4.114090 5.085023 0.000000 2.604348 2.187827 6.549823 2.194968 1.109018 2.829709 3.502243 2.838770 4.186416 5.251960 1.776021 0.000000 4.966533 2.116083 4.127151 4.092511 2.752260 1.113939 4.340942 5.029703 2.182589 2.761954 2.469603 3.270985 0.000000 5.011244 2.187636 4.165449 4.205334 2.702234 1.111329 5.001678 4.776087 2.185823 2.778847 2.893725 2.611883 1.785898 0.000000 4.047994 1.025995 5.001737 2.758878 2.070718 2.080795 3.500168 2.741644 2.613059 4.078177 2.982028 2.457871 2.970988 2.558294 0.000000 6.316564 2.676336 2.686156 5.023224 4.109437 2.180922 5.060162 5.379329 1.112487 2.176080 4.378107 4.720180 2.540885 3.106158 2.863979 0.000000 6.367041 2.743159 2.722746 5.128454 4.090731 2.186759 5.642757 5.158283 1.105806 2.184040 4.641786 4.310242 3.106468 2.557496 2.447762 1.764344 0.000000 2.734479 3.982645 8.535015 2.182263 3.516743 5.350172 1.094499 2.702031 6.211681 7.595649 3.780696 4.352488 5.405851 6.007778 4.247251 5.884469 6.447084 0.000000 3.299758 2.665210 6.844778 2.172202 2.738339 3.881235 1.098857 2.970849 4.606789 5.941665 2.938565 3.801104 3.873552 4.723390 3.130633 4.187259 4.984627 1.782704 0.000000 2.446398 3.589543 8.030725 2.167987 2.895022 4.643705 1.098648 3.474339 5.741452 6.918290 2.627699 3.815072 4.385580 5.261382 4.242032 5.512260 6.236358 1.761921 1.774774 0.000000 2.817382 3.254939 7.725298 2.197979 2.742284 4.507795 3.505461 1.092715 5.361974 6.748361 3.771106 2.582022 5.209861 4.573664 2.785500 5.627954 5.064848 3.761648 3.904621 4.333649 0.000000 2.606253 4.087812 8.776252 2.173771 3.505221 5.538069 2.856393 1.097828 6.378352 7.846993 4.316113 3.754603 6.034275 5.852929 3.817157 6.370859 6.213917 2.592466 3.466178 3.734951 1.768102 0.000000 3.379363 2.877452 7.180084 2.178953 2.961699 4.324162 2.759262 1.097167 4.874799 6.393102 3.933336 3.405329 4.965707 4.796551 2.386604 4.794393 4.630627 2.876607 2.785044 3.820225 1.768846 1.762167 0.000000 7.493740 4.164560 2.184880 6.548797 5.122832 2.760271 7.090753 6.993478 2.185442 1.111459 5.212984 5.145304 3.079983 2.543676 4.355796 3.102109 2.568658 8.080859 6.528212 7.348323 6.811221 8.089398 6.739745 0.000000 7.467149 4.125460 2.113134 6.473737 5.155525 2.777027 6.634752 7.157006 2.181626 1.114251 5.005829 5.519259 2.541144 3.133562 4.599860 2.520990 3.103201 7.632675 5.931830 6.749644 7.243980 8.207708 6.842497 1.786452 0.000000 0.969918 4.084214 8.915809 2.025793 2.725394 5.153232 3.206200 2.526675 6.466958 7.665486 3.087721 2.535788 5.398455 5.125619 4.254989 6.753592 6.556295 3.535751 4.108590 3.410862 2.542417 2.663620 3.593138 7.656605 7.845830 0.000000 8.771920 5.081837 1.014948 7.548880 6.426429 4.122430 7.892389 7.644397 2.684527 2.082679 6.765951 6.635955 4.642403 4.358486 4.935184 2.985943 2.502631 8.711105 7.098013 8.378313 7.555138 8.685422 7.046015 2.516784 2.971638 8.992737 0.000000 9.432964 5.815107 1.015237 8.305662 7.052817 4.593123 8.543894 8.658786 3.363474 2.076458 7.146278 7.296032 4.763107 4.790934 5.926554 3.633138 3.650582 9.449911 7.743778 8.844565 8.624379 9.721140 8.154528 2.458604 2.419542 9.717313 1.632673 0.000000 3.5658890 0.3883214 0.3840373 -9.91479 -9.90986 -9.88807 -9.88359 -9.86166 -0.92795 -0.81765 -0.79977 -0.70817 -0.67812 -0.62324 -0.60557 -0.56661 -0.53001 -0.50713 -0.44580 -0.43480 -0.42985 -0.40426 -0.40199 -0.38989 -0.38236 -0.37382 -0.34933 -0.33423 -0.31788 -0.31536 -0.30892 -0.30656 -0.30510 -0.29085 -0.28597 -0.25847 -0.20802 -0.17810 -0.16909 0.05500 0.05848 0.06866 0.09075 0.10109 0.11649 0.12429 0.12708 0.12892 0.13793 0.14665 0.15154 0.15849 0.16618 0.17256 0.17762 0.18915 0.19183 0.20206 0.20752 0.21263 0.21768 0.22181 0.22806 0.24023 0.24389 0.25960 0.28036 0.29323 0.30000 0.31250 0.31716 0.32142 0.33629 0.34769 0.35963 0.36898 0.38761 0.39649 0.41308 0.43067 0.45459 0.46513 0.48004 0.48821 0.51045 0.52397 0.53076 0.57951 0.60244 0.65213 0.65811 0.71376 0.76020 0.77081 0.81405 0.86530 0.87323 0.88475 0.90702 0.94521 0.95535 0.96020 0.97108 0.98737 1.00564 1.02251 1.03074 1.03861 1.06977 1.09360 1.10789 1.12444 1.13846 1.15767 1.16258 1.17720 1.21401 1.26762 1.28525 1.29504 1.34646 1.44947 1.57046 1.72444 22.48068 22.52868 22.59956 22.62787 22.64638 22.66673 22.67179 31.47357 31.52567 41.54623 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 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0.27885 0.27092 1.15943 0.83099 0.84703 0.79160 0.92326 1.06103 1.06527 0.16644 0.37110 0.32029 1.17451 0.81394 0.75160 0.43607 0.78382 0.80601 0.90629 -0.01637 -0.02001 0.04649 1.17438 0.81413 0.73370 0.63818 0.81928 0.86092 0.93804 0.04206 0.14410 0.27858 1.17435 0.81426 0.73171 0.62185 0.80909 0.87683 0.93519 0.02155 0.12635 0.23363 1.17420 0.81426 0.72760 0.68494 0.93779 0.91929 0.87520 0.22254 0.22090 0.15572 1.17422 0.81428 0.72661 0.69409 0.93113 0.91271 0.88911 0.27567 0.20253 0.17089 1.17428 0.81421 0.72581 0.60976 0.85820 0.88857 0.91787 0.07002 0.15966 0.17078 1.17436 0.81431 0.73106 0.62199 0.82129 0.85872 0.93391 0.07640 0.12392 0.24372 0.51121 0.25835 0.51727 0.29552 0.51343 0.27746 0.51635 0.30717 0.51207 0.24395 0.50661 0.25005 0.51547 0.30913 0.51459 0.26860 0.50790 0.25314 0.51059 0.25702 0.51660 0.27281 0.51034 0.24510 0.51215 0.25679 0.51699 0.30429 0.51329 0.27688 0.50043 0.17443 0.51207 0.23683 0.51304 0.22425 -1.5380 1.2141 -3.4806 3.9943 -64.1996 -65.6196 -61.2911 -7.3661 -0.5872 1.0424 -0.4962 -1.9162 2.4124 -7.3661 -0.5872 1.0424 -62.6978 4.9785 7.5967 12.6121 21.3293 -48.6706 3.6224 3.1432 -2.6025 -18.4466 -3031.2248 -301.5452 -271.7752 -149.1261 39.7210 -1.0699 -8.9568 -0.1034 -3.2992 -626.5710 -564.2644 -91.5691 13.1557 -3.2775 12.2538 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 0 128.08769999999998 AuxInfo=1/0/N:7,8,9,10,6,5,4,3,2,1/E:(1,2)/rA:28ONNCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s2;s4;s4;s6;s3s9;s5;s5;s6;s6;s2;s9;s9;s7;s7;s7;s8;s8;s8;s10;s10;s1;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.789117 0.000000 8.720773 4.970897 0.000000 1.490395 2.525337 7.471691 0.000000 2.454508 1.474569 6.299764 1.555274 0.000000 4.940659 1.479915 3.862341 3.859841 2.496981 0.000000 2.397562 3.095062 7.624081 1.533744 2.551418 4.321408 0.000000 2.477412 3.028094 7.746206 1.544325 2.562910 4.480218 2.550210 0.000000 6.248820 2.488658 2.482370 4.994522 3.842973 1.540897 5.258528 5.336516 0.000000 7.502266 3.869076 1.476549 6.360395 5.061707 2.566650 6.616282 6.807802 1.542508 0.000000 2.676745 2.103251 6.432358 2.165149 1.106280 2.636888 2.707636 3.499377 4.086754 5.103760 0.000000 2.618540 2.176298 6.676110 2.182924 1.124020 2.918897 3.496428 2.845742 4.303484 5.394150 1.787388 0.000000 4.998309 2.102928 4.182552 4.062575 2.732012 1.108381 4.268065 4.994587 2.177192 2.827465 2.407469 3.302252 0.000000 5.182488 2.174414 4.138657 4.306260 2.803018 1.120977 5.051238 4.867402 2.183948 2.768926 2.957291 2.783783 1.786874 0.000000 4.142039 1.029329 5.029977 2.824329 2.090024 2.083801 3.565819 2.765405 2.655620 4.108557 2.979609 2.481825 2.971938 2.558411 0.000000 6.375076 2.734156 2.713713 5.032761 4.122413 2.178601 4.982213 5.391541 1.104361 2.172124 4.316650 4.810978 2.510164 3.100441 2.961832 0.000000 6.458814 2.721169 2.711139 5.156247 4.118249 2.176947 5.590463 5.176075 1.112616 2.175237 4.616724 4.430581 3.093205 2.555479 2.446798 1.780710 0.000000 2.722313 4.057996 8.545541 2.184394 3.514370 5.360636 1.103844 2.728870 6.209008 7.614404 3.751847 4.341998 5.357537 6.086381 4.361712 5.864189 6.450141 0.000000 3.365450 2.713909 6.794067 2.168238 2.738608 3.860963 1.103180 2.888890 4.533764 5.914002 2.951670 3.805875 3.846042 4.759677 3.164094 4.096539 4.881387 1.804459 0.000000 2.543926 3.555517 7.889204 2.170113 2.836692 4.527452 1.103824 3.494237 5.586326 6.792581 2.541988 3.766289 4.208370 5.225242 4.244703 5.319700 6.096757 1.788419 1.796155 0.000000 2.804864 3.285309 7.862030 2.204457 2.767844 4.599525 3.517908 1.108576 5.497813 6.893272 3.790354 2.602194 5.245450 4.738485 2.857839 5.757291 5.208944 3.777907 3.866545 4.347615 0.000000 2.665833 4.072787 8.762828 2.179257 3.511734 5.539426 2.818494 1.103959 6.370619 7.861222 4.322340 3.788355 5.983471 5.956341 3.834938 6.334700 6.207982 2.549770 3.324664 3.756521 1.792092 0.000000 3.444539 2.801367 7.098522 2.201178 2.902129 4.238953 2.793114 1.105462 4.796835 6.321816 3.871367 3.358237 4.856654 4.769130 2.328678 4.737861 4.534982 3.001152 2.699717 3.842782 1.795193 1.787014 0.000000 7.592725 4.130049 2.184657 6.574953 5.154691 2.754707 7.053099 7.006732 2.177276 1.119389 5.211705 5.255806 3.111351 2.482964 4.319305 3.089662 2.550725 8.079947 6.482241 7.213985 6.924665 8.097203 6.634325 0.000000 7.590402 4.181298 2.100305 6.530642 5.225377 2.821170 6.623760 7.198322 2.170914 1.107400 5.034355 5.655271 2.629652 3.124168 4.652045 2.494319 3.086291 7.654508 5.940128 6.627957 7.381684 8.223149 6.786944 1.785918 0.000000 0.993062 4.000593 8.879307 2.034090 2.631308 5.078193 3.271863 2.638771 6.426118 7.631878 2.993146 2.356300 5.258158 5.115105 4.225996 6.706300 6.537705 3.616200 4.140099 3.479151 2.549934 2.905260 3.682622 7.584791 7.803239 0.000000 8.914468 5.133378 1.025095 7.624920 6.510887 4.183145 7.886780 7.698256 2.746466 2.110879 6.804758 6.806694 4.726822 4.379119 4.984020 3.061818 2.540441 8.756223 7.057480 8.276827 7.733165 8.706943 6.988646 2.557527 2.990781 9.009281 0.000000 9.574890 5.875509 1.024141 8.371915 7.145459 4.664264 8.497232 8.718507 3.402249 2.119244 7.182973 7.496329 4.844122 4.848249 5.997708 3.620148 3.703981 9.442177 7.675599 8.684456 8.824104 9.742725 8.099078 2.600840 2.398237 9.729626 1.698561 0.000000 3.5153410 0.3836569 0.3795034 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= 133 133 133 133 133 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= 4656 NPrTT= 22842 LenC2= 4314 LenP2D= 14606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.78D-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= 132 132 132 132 133 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -461.324234822405 -461.400917812598 -0.076682990193 -461.614679871134 -0.213762058536 -461.620051761135 -0.005371890001 -461.623210213551 -0.003158452416 -461.623278083265 -0.000067869714 -461.623281821433 -0.000003738167 -461.623320541289 -0.000038719856 -461.623320654623 -0.000000113334 -461.623320693525 -0.000000038902 -461.623320720337 -0.000000026812 -461.623320721294 -0.000000000957 -461.623320721357 -0.000000000063 -461.623320721367 -0.000000000010 -461.623320721364 0.000000000003 -461.623320721 15 4.595240071752e+02 -2.195845855317e+03 7.147323152083e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 402653184 MDV= 359178873 LenX= 359178873 LenY= 359159936 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.05112494e-01 4.77673831e-01 -1.36936600e+00 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 8 7 7 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 0.020691806 0.009478562 0.018656881 -0.001858796 0.020265722 0.002015241 0.006724088 0.007866069 0.004756049 -0.005166804 0.008134606 -0.000992466 -0.002280507 -0.015691614 0.012485272 0.005755957 -0.012978021 0.005371701 -0.007350088 -0.005407053 0.006367861 -0.002546823 -0.009841610 0.002123649 -0.001465914 0.001595063 0.009873097 -0.005409508 -0.008556246 0.005425797 -0.000473514 -0.004695458 -0.002827697 0.000752395 0.002149890 -0.006567587 -0.000425839 -0.001721943 -0.003386253 0.000147649 0.002780639 -0.003854440 -0.001416449 -0.003901359 -0.004502488 -0.000653706 0.005250186 -0.000744586 -0.000203726 0.001584863 -0.004860204 0.005507719 -0.003594824 -0.002539281 -0.003191493 -0.001622067 -0.001314965 0.000077259 0.004557724 0.000605484 -0.002263044 0.006871349 -0.007535668 0.004702720 -0.000891211 0.001934825 -0.003849067 -0.004534478 -0.000518950 0.001516220 0.002676358 -0.002861895 0.001653497 -0.002025514 -0.004058460 0.000968761 0.007104170 -0.017695217 0.003070689 -0.008549779 -0.012119427 -0.013013483 0.003695976 0.006763730 0.020691806 0.006848556 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -461.629884282338 -461.629931136341 -0.000046854003 -461.629927119715 0.000004016626 -461.629933166681 -0.000006046966 -461.630017846051 -0.000084679370 -461.630017981869 -0.000000135818 -461.630017979922 0.000000001946 -461.630018002465 -0.000000022543 -461.630018002721 -0.000000000256 -461.630018002770 -0.000000000048 -461.630018002766 0.000000000004 -461.630018003 11 4.592469304421e+02 -2.189486958099e+03 7.117214776177e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 402653184 MDV= 359178873 LenX= 359178873 LenY= 359159936 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. (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 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 -18.747073 -13.978550 -13.968591 -9.951538 -9.918492 -9.916970 -9.915233 -9.887978 -9.884384 -9.866796 -0.914415 -0.820058 -0.793536 -0.707588 -0.676116 -0.617783 -0.607502 -0.566584 -0.528024 -0.498964 -0.446503 -0.439431 -0.427052 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13240 0.85941 0.94694 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0.31235 0.51604 0.27824 0.49132 0.19007 0.50308 0.23822 0.50342 0.22305 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 O N N 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 -0.456973 -0.301008 -0.571509 0.291091 -0.428018 -0.340448 -0.705469 -0.743622 -0.379402 -0.369798 0.229615 0.174209 0.208753 0.170944 0.248298 0.242230 0.167849 0.215883 0.231000 0.224761 0.199165 0.242575 0.220058 0.173257 0.205724 0.318608 0.258697 0.273529 0.00000 -8.83408365e-01 4.20819014e-01 -1.13676495e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2454 1.0696 -2.8894 3.8124 -65.2890 -65.1769 -61.3176 -5.2483 -1.7066 0.9119 -1.3611 -1.2491 2.6102 -5.2483 -1.7066 0.9119 -97.0327 5.5935 9.0408 13.2492 11.2427 -35.2750 0.1924 2.6702 -1.9768 -18.5441 -3049.8402 -307.0512 -274.6033 -96.3339 -5.7215 4.5524 -7.8450 2.5916 -1.3424 -621.8623 -571.0871 -93.3819 11.9132 -2.4265 13.4472 0 -461.630018 6.269E-9 5.231E-5 -1.0119691,-0.9286548,1.940624,-3.9019782,-1.2688122,0.6779813 C01[X(C7H18N2O1)] -0.8834084 0.420819 -1.1367649 @ -0.000100699 -0.000195256 0.000044887 0.000037841 -0.000123708 0.000032479 0.000036878 -0.000136537 0.000085327 0.000162114 0.000194790 0.000048836 -0.000008060 0.000069702 0.000018570 -0.000067584 0.000094219 0.000022943 -0.000006828 0.000005488 -0.000006988 -0.000013414 -0.000107999 -0.000055890 -0.000008222 -0.000005919 0.000001209 0.000043721 0.000097885 -0.000000439 -0.000028715 -0.000011066 0.000001059 -0.000030655 -0.000004338 -0.000026084 -0.000025040 0.000005536 0.000006787 0.000007455 -0.000018191 -0.000011444 0.000001860 -0.000001706 -0.000048255 0.000006283 0.000017469 0.000010420 0.000001907 0.000006390 -0.000014146 0.000028367 0.000004695 0.000002606 0.000017561 0.000030252 -0.000019692 -0.000003889 -0.000001105 0.000026948 0.000005998 0.000012439 -0.000010492 0.000004954 0.000000386 -0.000004530 0.000011820 -0.000007366 0.000005442 0.000003050 -0.000003377 -0.000003468 0.000011101 -0.000010072 -0.000005063 -0.000029708 0.000027403 -0.000024898 -0.000015876 0.000008171 -0.000061571 -0.000042220 0.000051816 -0.000014552 128.08769999999998 AuxInfo=1/0/N:7,8,9,10,6,5,4,3,2,1/E:(1,2)/rA:28ONNCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s2;s4;s4;s6;s3s9;s5;s5;s6;s6;s2;s9;s9;s7;s7;s7;s8;s8;s8;s10;s10;s1;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000271817 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C7H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.08769999999998 0 1 AuxInfo=1/0/N:7,8,9,10,6,5,4,3,2,1/E:(1,2)/rA:28ONNCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s2;s4;s4;s6;s3s9;s5;s5;s6;s6;s2;s9;s9;s7;s7;s7;s8;s8;s8;s10;s10;s1;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25473.inp" -scrdir="/scratch/" chk=000271817-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 000271817 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 16 14 14 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 15.9949146 14.0030740 14.0030740 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 0 2 2 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| 0.000615 0.000091 0.100121 0.032730 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.129129e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 556.8884991089 136 312 136 41 41 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 0 128.08769999999998 AuxInfo=1/0/N:7,8,9,10,6,5,4,3,2,1/E:(1,2)/rA:28ONNCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s2;s4;s4;s6;s3s9;s5;s5;s6;s6;s2;s9;s9;s7;s7;s7;s8;s8;s8;s10;s10;s1;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.789117 0.000000 8.720774 4.970898 0.000000 1.490396 2.525337 7.471692 0.000000 2.454509 1.474568 6.299764 1.555273 0.000000 4.940659 1.479915 3.862342 3.859841 2.496982 0.000000 2.397563 3.095062 7.624081 1.533744 2.551417 4.321408 0.000000 2.477413 3.028094 7.746207 1.544324 2.562910 4.480218 2.550210 0.000000 6.248821 2.488659 2.482370 4.994522 3.842973 1.540897 5.258528 5.336516 0.000000 7.502267 3.869077 1.476550 6.360396 5.061707 2.566651 6.616283 6.807803 1.542508 0.000000 2.676744 2.103251 6.432358 2.165149 1.106280 2.636889 2.707636 3.499376 4.086754 5.103760 0.000000 2.618540 2.176298 6.676111 2.182924 1.124021 2.918897 3.496429 2.845742 4.303484 5.394151 1.787389 0.000000 4.998309 2.102928 4.182553 4.062575 2.732012 1.108382 4.268065 4.994587 2.177193 2.827465 2.407469 3.302252 0.000000 5.182488 2.174413 4.138658 4.306260 2.803018 1.120977 5.051238 4.867403 2.183947 2.768926 2.957291 2.783783 1.786874 0.000000 4.142040 1.029329 5.029977 2.824329 2.090024 2.083801 3.565819 2.765405 2.655620 4.108557 2.979609 2.481826 2.971938 2.558411 0.000000 6.375077 2.734156 2.713713 5.032762 4.122413 2.178600 4.982212 5.391541 1.104362 2.172124 4.316650 4.810978 2.510164 3.100441 2.961832 0.000000 6.458814 2.721169 2.711139 5.156248 4.118249 2.176947 5.590463 5.176075 1.112616 2.175238 4.616725 4.430581 3.093206 2.555479 2.446798 1.780711 0.000000 2.722314 4.057996 8.545541 2.184394 3.514370 5.360636 1.103844 2.728869 6.209008 7.614404 3.751846 4.341998 5.357536 6.086381 4.361711 5.864189 6.450141 0.000000 3.365450 2.713909 6.794068 2.168238 2.738607 3.860964 1.103179 2.888890 4.533765 5.914003 2.951669 3.805875 3.846041 4.759677 3.164094 4.096540 4.881388 1.804458 0.000000 2.543926 3.555517 7.889205 2.170114 2.836692 4.527452 1.103824 3.494236 5.586326 6.792582 2.541988 3.766290 4.208370 5.225243 4.244703 5.319700 6.096758 1.788419 1.796154 0.000000 2.804865 3.285309 7.862031 2.204457 2.767844 4.599525 3.517908 1.108577 5.497813 6.893272 3.790354 2.602194 5.245450 4.738485 2.857839 5.757291 5.208944 3.777907 3.866546 4.347615 0.000000 2.665834 4.072787 8.762828 2.179256 3.511734 5.539426 2.818494 1.103958 6.370619 7.861222 4.322340 3.788356 5.983471 5.956340 3.834938 6.334700 6.207981 2.549770 3.324663 3.756520 1.792093 0.000000 3.444540 2.801368 7.098523 2.201178 2.902129 4.238953 2.793114 1.105462 4.796835 6.321817 3.871367 3.358237 4.856654 4.769130 2.328678 4.737861 4.534983 3.001152 2.699717 3.842782 1.795193 1.787014 0.000000 7.592726 4.130050 2.184658 6.574954 5.154691 2.754708 7.053100 7.006733 2.177277 1.119389 5.211706 5.255807 3.111352 2.482965 4.319305 3.089662 2.550726 8.079947 6.482242 7.213986 6.924665 8.097204 6.634326 0.000000 7.590402 4.181298 2.100306 6.530642 5.225377 2.821170 6.623760 7.198322 2.170914 1.107401 5.034355 5.655271 2.629652 3.124168 4.652045 2.494319 3.086291 7.654508 5.940128 6.627958 7.381684 8.223148 6.786944 1.785919 0.000000 0.993063 4.000593 8.879307 2.034090 2.631309 5.078193 3.271863 2.638771 6.426118 7.631878 2.993146 2.356300 5.258158 5.115104 4.225996 6.706300 6.537706 3.616201 4.140099 3.479152 2.549934 2.905261 3.682622 7.584791 7.803239 0.000000 8.914468 5.133378 1.025095 7.624920 6.510887 4.183144 7.886780 7.698256 2.746465 2.110879 6.804758 6.806694 4.726823 4.379119 4.984020 3.061818 2.540440 8.756223 7.057481 8.276827 7.733164 8.706943 6.988645 2.557527 2.990782 9.009281 0.000000 9.574891 5.875509 1.024141 8.371915 7.145459 4.664264 8.497232 8.718508 3.402249 2.119244 7.182973 7.496329 4.844123 4.848249 5.997708 3.620148 3.703981 9.442177 7.675599 8.684456 8.824104 9.742725 8.099078 2.600840 2.398238 9.729626 1.698561 0.000000 C7H18N2O 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 0 128.08769999999998 AuxInfo=1/0/N:7,8,9,10,6,5,4,3,2,1/E:(1,2)/rA:28ONNCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s2;s4;s4;s6;s3s9;s5;s5;s6;s6;s2;s9;s9;s7;s7;s7;s8;s8;s8;s10;s10;s1;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.5153407 0.3836569 0.3795033 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= 4314 LenP2D= 14606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.78D-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= 133 133 133 133 133 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -461.336196925980 -461.408790917141 -0.072593991161 -461.620547646900 -0.211756729759 -461.626371259747 -0.005823612846 -461.630023989797 -0.003652730050 -461.630165997805 -0.000142008008 -461.630169380515 -0.000003382710 -461.629996260786 0.000173119728 -461.629996347862 -0.000000087076 -461.629996436908 -0.000000089046 -461.629996459149 -0.000000022241 -461.629996460637 -0.000000001488 -461.629996460730 -0.000000000093 -461.629996460733 -0.000000000003 -461.629996460737 -0.000000000004 -461.629996461 15 4.592470129384e+02 -2.189487052985e+03 7.117215444767e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760152. IVT= 75958 IEndB= 75958 NGot= 939524096 MDV= 896049553 LenX= 896049553 LenY= 896030616 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44692315. 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= 4.48D-15 1.15D-09 XBig12= 8.50D+01 1.91D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.48D-15 1.15D-09 XBig12= 6.19D+00 3.98D-01. 84 vectors produced by pass 2 Test12= 4.48D-15 1.15D-09 XBig12= 8.58D-03 1.21D-02. 84 vectors produced by pass 3 Test12= 4.48D-15 1.15D-09 XBig12= 1.16D-06 9.21D-05. 32 vectors produced by pass 4 Test12= 4.48D-15 1.15D-09 XBig12= 3.21D-11 5.00D-07. 3 vectors produced by pass 5 Test12= 4.48D-15 1.15D-09 XBig12= 9.65D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 371 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.269 1.384 86.907 2.693 -0.122 84.207 151.479 6.491 141.125 4.426 -0.602 135.728 (Enter /mnt/data/applications/G09/g09/l716.exe) PT844.100S 2018-03-15T11:01:11.000+01:00 -18.74706 -13.97855 -13.96859 -9.95154 -9.91849 -9.91697 -9.91523 -9.88797 -9.88439 -9.86680 -0.91441 -0.82005 -0.79353 -0.70759 -0.67611 -0.61779 -0.60750 -0.56658 -0.52802 -0.49896 -0.44650 -0.43943 -0.42705 -0.40520 -0.39818 -0.39562 -0.38098 -0.37149 -0.34655 -0.33831 -0.31853 -0.31584 -0.31079 -0.30575 -0.30227 -0.29300 -0.28616 -0.26304 -0.21098 -0.17317 -0.16447 0.04913 0.05871 0.06741 0.08928 0.09770 0.11681 0.12025 0.12785 0.12859 0.13455 0.14133 0.14664 0.16201 0.16650 0.16943 0.17582 0.18697 0.19140 0.20064 0.21093 0.21161 0.21642 0.22135 0.22298 0.23789 0.24384 0.25444 0.27861 0.28533 0.30110 0.30817 0.31110 0.32142 0.33474 0.35107 0.35819 0.36645 0.37844 0.39095 0.40818 0.42816 0.44281 0.46017 0.47302 0.49103 0.50685 0.51890 0.52939 0.57795 0.59499 0.63998 0.67345 0.70655 0.76504 0.77840 0.81790 0.85523 0.86587 0.88311 0.89777 0.93968 0.94638 0.95454 0.97736 0.98723 1.00317 1.01673 1.03765 1.04032 1.06097 1.08702 1.09789 1.12035 1.13680 1.14899 1.16726 1.17316 1.20724 1.24820 1.27765 1.28087 1.33776 1.43409 1.57136 1.71097 22.47564 22.52482 22.59803 22.62450 22.64448 22.66181 22.66596 31.46803 31.52387 41.53275 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 O N N 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 -0.456986 -0.300970 -0.571516 0.291049 -0.427823 -0.340516 -0.705498 -0.743721 -0.379364 -0.369740 0.229584 0.174145 0.208763 0.170949 0.248281 0.242227 0.167824 0.215899 0.231019 0.224783 0.199182 0.242594 0.220092 0.173234 0.205701 0.318584 0.258695 0.273528 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N C C C C C C C -0.138402 -0.052689 -0.039293 0.291049 -0.024095 0.039196 -0.033796 -0.081853 0.030688 0.009195 0.00000 8.81685948e-01 -4.17477794e-02 -1.21259137e+00 1.17269312e+02 1.38400542e+00 8.69074478e+01 2.69287476e+00 -1.22309714e-01 8.42069863e+01 -24.6540 -6.4985 -0.0008 -0.0007 -0.0006 2.1707 32.3736 37.5287 68.3494 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 32.1214 37.0010 68.2902 98.6883 111.9188 154.2120 184.9778 202.7501 220.7600 246.7008 269.0834 302.2169 322.8714 327.3003 367.8401 427.5801 433.2568 493.0343 515.1840 588.8327 672.6425 745.5985 770.9376 867.1127 868.9189 909.0683 936.2444 955.0220 969.3388 998.7476 1039.6113 1051.8177 1088.4304 1098.9064 1112.5070 1141.1938 1153.4093 1175.3066 1222.5113 1224.2146 1259.7312 1272.3753 1281.9692 1295.8028 1331.3033 1347.9488 1373.4725 1376.9597 1387.1967 1394.8450 1447.1928 1459.8539 1460.7094 1463.9795 1469.4409 1483.4709 1485.2381 1489.5529 1498.5331 1636.8930 2811.8671 2842.9103 2861.4809 2950.6394 2966.3988 2994.0949 2996.8789 3012.2624 3029.5742 3060.1289 3064.9214 3086.9557 3095.0088 3105.9571 3435.7174 3456.3721 3527.9459 3584.8293 3.4917 1.8956 3.6929 2.6593 1.9316 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6.0646 6.1715 6.2073 6.2529 7.4675 7.3539 7.8126 8.3109 0.7558 3.6184 0.1787 1.4693 0.6030 2.5160 0.5214 6.4150 23.8964 40.9642 4.8614 15.3259 118.5148 7.0165 3.8912 10.3520 16.3611 38.9335 3.3341 202.2010 96.2565 4.3837 5.4279 5.2410 15.9673 1.2730 2.3560 1.1092 8.7936 3.0137 8.6401 16.5385 5.8472 63.8316 57.4423 24.3077 64.0681 26.0590 3.3726 6.4088 14.0385 10.2938 1.5725 4.4636 1.1223 35.3067 46.6285 23.3836 29.6511 8.1292 17.3783 0.7501 1.1567 17.8306 3.4115 4.0182 9.3751 7.2131 4.0955 39.8565 114.2404 69.9546 195.1765 23.3356 28.8829 17.2362 24.2728 55.1235 24.1759 32.9917 49.6353 17.9663 40.8525 20.3370 1.1831 1.4772 4.9271 0.1783 8 7 7 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 0.00 -0.01 0.17 -0.01 -0.01 -0.17 -0.04 -0.01 0.25 0.01 0.00 0.02 -0.02 -0.01 -0.07 0.00 0.00 -0.17 0.16 0.07 0.01 -0.07 -0.04 -0.02 -0.02 -0.01 -0.03 -0.01 0.01 -0.03 0.03 0.00 -0.06 -0.10 -0.03 -0.05 -0.04 -0.06 -0.23 0.05 0.07 -0.21 -0.03 -0.03 -0.20 -0.07 -0.11 0.02 0.01 0.08 0.05 0.18 0.08 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