Gaussian 09 GINC-KIMIK2067 CBGUSER 000294907 EM64L-G09RevD.01 17-Apr-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 190.08929999999992 0 1 AuxInfo=1/0/N:8,9,10,13,11,14,12,7,6,2,4,5,3,1/E:(1,2,3)/CRV:6.3,7.3,12.1,13.1/rA:29OOO1OO1NCCCCCC3CC3HHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s7;s6;s1s3s6;s2s11;s4s5s11;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s6;s13;s13;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12474.inp" -scrdir="/scratch/" chk=000294907.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 000294907 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 7 12 13 28 12 14 29 14 11 12 25 8 9 10 15 16 17 18 19 20 21 22 23 13 14 24 26 27 1.5052 1.3604 1.4233 0.9827 1.2156 1.3715 0.9971 1.2052 1.4756 1.4124 1.0271 1.5193 1.5243 1.5193 1.0968 1.0952 1.1029 1.0978 1.0984 1.0952 1.1027 1.0954 1.0966 1.5502 1.5269 1.1361 1.1058 1.1107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 7 13 14 11 11 12 1 1 1 8 8 9 7 7 7 15 15 16 7 7 7 18 18 19 7 7 7 21 21 22 6 6 6 13 13 14 1 1 3 2 2 2 11 11 26 4 4 5 1 2 4 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 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 12 28 29 12 25 25 8 9 10 9 10 10 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 13 14 24 14 24 24 3 6 6 11 26 27 26 27 27 5 11 11 120.2425 110.5431 112.7505 117.6584 116.0665 117.9111 107.8736 99.4196 108.1088 113.3446 113.4666 113.393 111.811 111.6179 111.3329 107.6976 106.8595 107.2638 111.5095 111.3788 111.2201 106.5623 108.0161 107.9436 111.3517 111.5665 111.8238 107.2254 106.9197 107.6977 110.0526 109.9747 109.9044 110.4326 107.8859 108.5497 126.8641 108.0587 124.9945 112.167 110.2499 103.3116 110.1485 110.3356 110.4548 121.1962 109.3038 129.487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 28 28 28 29 29 12 12 12 25 25 25 11 11 25 25 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 6 6 6 14 14 14 24 24 24 6 6 13 13 24 24 1 1 1 1 1 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 7 7 7 12 12 13 13 13 14 14 11 11 11 11 11 11 12 12 12 12 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 8 9 10 3 6 11 26 27 5 11 13 14 24 13 14 24 1 3 1 3 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 26 27 2 26 27 2 26 27 4 5 4 5 4 5 62.9964 -178.6087 -60.0742 -4.2098 172.5972 -71.264 51.8807 169.919 -2.8491 178.3464 125.3838 -112.7395 6.7064 -86.9764 34.9003 154.3462 164.258 -18.8604 17.2204 -165.8979 52.9444 173.6614 -66.5055 -56.1107 64.6064 -175.5605 172.6819 -66.6011 53.232 60.6974 -58.2049 -178.663 174.9306 56.0284 -64.4297 -53.8254 -172.7277 66.8142 67.1585 -173.0792 -52.3892 -52.4449 67.3174 -171.9926 176.3715 -63.8662 56.8238 61.9337 -61.268 176.5253 -59.6706 177.1278 54.921 -178.1573 58.6411 -63.5657 169.4662 -9.2087 -68.8834 112.4416 49.1973 -129.4777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33235 LenC2= 5953 LenP2D= 19738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.00D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00335 0.00396 0.00446 0.00505 0.00516 0.00599 0.01126 0.01329 0.01550 0.02067 0.03040 0.03862 0.04251 0.04733 0.04997 0.05326 0.05591 0.05649 0.05656 0.05731 0.05824 0.05863 0.05976 0.06444 0.06807 0.07237 0.08253 0.11589 0.13886 0.14551 0.15551 0.15969 0.15980 0.16000 0.16000 0.16000 0.16002 0.16014 0.16029 0.16121 0.16450 0.16919 0.17394 0.17937 0.18856 0.21999 0.22291 0.24450 0.24924 0.25223 0.26202 0.27500 0.29225 0.29606 0.30164 0.30483 0.30720 0.30823 0.32558 0.33084 0.33282 0.33572 0.33855 0.33927 0.34054 0.34081 0.34171 0.34224 0.34300 0.35246 0.40324 0.43173 0.43545 0.47946 0.48463 0.50272 0.50786 0.57932 0.85576 1.00744 RFO step: Lambda=-2.30528949D-07. 1 2 3 0.00195971 0.00000395 0.00000000 0.00000158 0.00000046 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.88498 2.63628 2.76063 1.87454 2.38605 2.62508 1.88013 2.36348 2.76910 2.61730 1.93642 2.91289 2.90644 2.91344 2.08730 2.08896 2.08105 2.08549 2.08539 2.08733 2.08142 2.08888 2.08746 2.94491 2.88083 2.09419 2.09216 2.07901 2.09862 1.88723 1.91850 2.10162 2.06066 2.09344 1.90716 1.77616 1.90696 1.94869 1.96620 1.94860 1.92739 1.90931 1.93677 1.88704 1.90451 1.89789 1.93121 1.93058 1.91721 1.89281 1.89547 1.89575 1.93770 1.90912 1.92784 1.89687 1.90470 1.88664 1.95121 1.87828 1.92988 1.93526 1.86974 1.89939 2.21657 1.90307 2.16352 1.94336 1.95769 1.84576 1.88039 1.91652 1.92032 2.15351 1.93840 2.19127 1.08237 -3.13836 -1.07609 -0.00912 3.12481 -1.04982 1.05901 -3.13076 -0.03947 3.09757 1.37639 -2.77767 -0.70524 -2.01493 0.11420 2.18663 3.04842 -0.10055 0.16124 -2.98773 0.95822 3.03309 -1.15604 -0.99291 1.08196 -3.10717 3.08127 -1.12705 0.96701 1.05067 -1.04731 -3.13989 3.08311 0.98513 -1.10745 -0.98150 -3.07949 1.11112 1.16088 -3.02906 -0.95453 -0.96228 1.13097 -3.07769 3.11185 -1.07809 0.99644 1.06225 -1.09132 3.10050 -1.03381 3.09580 1.00444 -3.10413 1.02549 -1.06588 3.06075 -0.08552 -1.08343 2.05348 0.96886 -2.17741 0.00010 0.00000 0.00008 0.00002 0.00001 -0.00004 0.00001 -0.00001 0.00007 0.00007 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00013 0.00003 -0.00002 0.00001 0.00019 0.00000 -0.00001 0.00003 0.00000 -0.00003 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00003 0.00003 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00003 0.00002 -0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00002 0.00002 -0.00002 0.00002 0.00013 -0.00003 -0.00004 0.00004 -0.00002 -0.00008 -0.00001 0.00000 0.00002 0.00006 0.00003 -0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00009 0.00017 0.00001 0.00001 0.00001 -0.00030 -0.00005 0.00006 -0.00007 -0.00005 -0.00004 -0.00009 0.00006 -0.00015 0.00004 0.00005 0.00008 -0.00001 0.00004 -0.00003 -0.00002 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00007 -0.00001 -0.00007 0.00002 0.00000 -0.00006 -0.00010 0.00013 0.00004 0.00012 -0.00012 -0.00004 0.00007 -0.00003 -0.00003 -0.00004 0.00009 0.00000 -0.00001 -0.00001 0.00012 -0.00009 -0.00003 0.00022 0.00026 0.00032 -0.00093 -0.00102 0.00148 0.00143 0.00146 0.00003 -0.00008 0.00001 -0.00005 -0.00019 -0.00070 -0.00077 -0.00090 -0.00040 -0.00049 0.00033 0.00024 0.00009 0.00008 0.00011 0.00005 0.00003 0.00006 -0.00013 -0.00014 -0.00012 -0.00002 -0.00004 -0.00002 -0.00007 -0.00010 -0.00008 0.00009 0.00007 0.00009 -0.00027 -0.00033 -0.00029 -0.00008 -0.00014 -0.00009 -0.00024 -0.00030 -0.00025 -0.00024 -0.00017 -0.00016 -0.00009 -0.00002 -0.00001 -0.00003 0.00003 0.00005 0.00041 0.00031 0.00029 0.00019 0.00039 0.00028 0.00045 -0.00011 0.00015 0.00008 -0.00005 -0.00012 0.00001 -0.00006 0.00018 0.00034 0.00001 -0.00006 0.00007 -0.00014 -0.00005 -0.00002 -0.00001 -0.00003 -0.00003 0.00002 -0.00003 -0.00003 -0.00005 -0.00016 -0.00017 0.00006 -0.00001 0.00003 0.00029 -0.00008 0.00003 -0.00001 -0.00012 -0.00054 -0.00015 -0.00018 -0.00002 0.00009 0.00014 0.00008 -0.00004 -0.00008 0.00005 0.00003 -0.00004 0.00009 0.00006 0.00002 0.00006 -0.00002 -0.00005 -0.00008 0.00007 -0.00015 0.00002 -0.00007 0.00012 0.00000 -0.00019 0.00007 -0.00004 0.00001 0.00017 -0.00001 0.00010 -0.00016 0.00006 -0.00001 -0.00012 0.00010 0.00010 0.00008 -0.00015 -0.00002 0.00005 -0.00003 0.00155 0.00150 0.00149 -0.00224 -0.00173 0.00284 0.00288 0.00270 -0.00030 0.00097 0.00464 0.00458 0.00458 0.00155 0.00149 0.00149 -0.00224 -0.00175 0.00085 0.00134 -0.00040 -0.00044 -0.00036 -0.00014 -0.00019 -0.00010 -0.00044 -0.00048 -0.00039 0.00043 0.00041 0.00045 0.00019 0.00017 0.00021 0.00052 0.00049 0.00053 0.00017 0.00003 -0.00005 0.00028 0.00015 0.00006 -0.00002 -0.00016 -0.00024 -0.00194 -0.00185 -0.00178 -0.00190 -0.00182 -0.00174 -0.00200 -0.00191 -0.00184 0.00094 0.00224 0.00075 0.00205 0.00096 0.00226 0.00058 -0.00014 0.00011 0.00012 -0.00007 -0.00020 0.00000 -0.00005 0.00020 0.00040 0.00005 -0.00009 0.00006 -0.00015 -0.00004 -0.00001 -0.00002 -0.00004 -0.00003 0.00003 -0.00001 -0.00002 -0.00005 -0.00026 0.00000 0.00006 0.00000 0.00004 -0.00001 -0.00012 0.00009 -0.00009 -0.00017 -0.00058 -0.00025 -0.00012 -0.00017 0.00013 0.00019 0.00015 -0.00005 -0.00004 0.00003 0.00000 -0.00003 0.00010 0.00008 0.00002 0.00005 -0.00001 -0.00006 -0.00009 0.00007 -0.00008 0.00001 -0.00014 0.00014 0.00000 -0.00025 -0.00004 0.00009 0.00005 0.00029 -0.00014 0.00005 -0.00008 0.00003 -0.00005 -0.00015 0.00018 0.00010 0.00007 -0.00015 0.00010 -0.00004 -0.00006 0.00178 0.00177 0.00181 -0.00316 -0.00275 0.00432 0.00431 0.00416 -0.00027 0.00089 0.00466 0.00453 0.00440 0.00084 0.00072 0.00059 -0.00264 -0.00224 0.00118 0.00158 -0.00031 -0.00036 -0.00025 -0.00009 -0.00015 -0.00004 -0.00057 -0.00062 -0.00051 0.00041 0.00036 0.00042 0.00012 0.00007 0.00013 0.00061 0.00056 0.00062 -0.00010 -0.00029 -0.00033 0.00020 0.00001 -0.00003 -0.00026 -0.00045 -0.00049 -0.00217 -0.00202 -0.00194 -0.00199 -0.00184 -0.00175 -0.00203 -0.00188 -0.00179 0.00135 0.00255 0.00104 0.00224 0.00135 0.00254 2.88556 2.63614 2.76074 1.87466 2.38598 2.62488 1.88012 2.36342 2.76930 2.61770 1.93647 2.91281 2.90649 2.91329 2.08725 2.08895 2.08103 2.08545 2.08536 2.08736 2.08141 2.08885 2.08741 2.94465 2.88084 2.09425 2.09217 2.07905 2.09861 1.88710 1.91860 2.10154 2.06049 2.09286 1.90691 1.77604 1.90679 1.94883 1.96639 1.94876 1.92734 1.90926 1.93680 1.88704 1.90448 1.89800 1.93128 1.93060 1.91726 1.89280 1.89541 1.89567 1.93777 1.90904 1.92785 1.89673 1.90484 1.88664 1.95096 1.87824 1.92997 1.93531 1.87003 1.89926 2.21662 1.90299 2.16355 1.94331 1.95754 1.84595 1.88049 1.91659 1.92017 2.15361 1.93836 2.19121 1.08415 -3.13659 -1.07428 -0.01228 3.12207 -1.04550 1.06332 -3.12660 -0.03974 3.09846 1.38104 -2.77314 -0.70084 -2.01409 0.11492 2.18721 3.04578 -0.10279 0.16242 -2.98615 0.95791 3.03272 -1.15629 -0.99300 1.08181 -3.10721 3.08070 -1.12768 0.96650 1.05108 -1.04695 -3.13947 3.08323 0.98520 -1.10732 -0.98090 -3.07893 1.11174 1.16078 -3.02935 -0.95487 -0.96208 1.13098 -3.07772 3.11159 -1.07854 0.99595 1.06008 -1.09334 3.09857 -1.03580 3.09397 1.00269 -3.10616 1.02361 -1.06767 3.06210 -0.08297 -1.08239 2.05572 0.97021 -2.17487 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000028 0.006886 0.001960 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.386299e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 7 12 13 28 12 14 29 14 11 12 25 8 9 10 15 16 17 18 19 20 21 22 23 13 14 24 26 27 1.5267 1.3951 1.4609 0.992 1.2626 1.3891 0.9949 1.2507 1.4653 1.385 1.0247 1.5414 1.538 1.5417 1.1045 1.1054 1.1012 1.1036 1.1035 1.1046 1.1014 1.1054 1.1046 1.5584 1.5245 1.1082 1.1071 1.1002 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 7 13 14 11 11 12 1 1 1 8 8 9 7 7 7 15 15 16 7 7 7 18 18 19 7 7 7 21 21 22 6 6 6 13 13 14 1 1 3 2 2 2 11 11 26 4 4 5 1 2 4 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 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 12 28 29 12 25 25 8 9 10 9 10 10 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 13 14 24 14 24 24 3 6 6 11 26 27 26 27 27 5 11 11 120.2419 108.1301 109.922 120.4142 118.0671 119.9452 109.272 101.7665 109.2608 111.6519 112.6548 111.6467 110.4313 109.3953 110.9688 108.1194 109.1206 108.7414 110.6499 110.614 109.848 108.4501 108.6022 108.6185 111.022 109.3844 110.4571 108.6826 109.1311 108.0963 111.7963 107.6174 110.5742 110.8822 107.1281 108.8273 126.9999 109.0379 123.9606 111.3462 112.1676 105.7545 107.7383 109.8088 110.0261 123.3871 111.0619 125.5504 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 7 7 28 28 28 29 29 12 12 12 25 25 25 11 11 25 25 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 6 6 6 14 14 14 24 24 24 6 6 13 13 24 1 1 1 1 1 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 7 7 7 12 12 13 13 13 14 14 11 11 11 11 11 11 12 12 12 12 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 8 9 10 3 6 11 26 27 5 11 13 14 24 13 14 24 1 3 1 3 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 26 27 2 26 27 2 26 27 4 5 4 5 4 62.0152 -179.8147 -61.6552 -0.5223 179.0384 -60.1505 60.6766 -179.3792 -2.2615 177.4774 78.8612 -159.1487 -40.407 -115.4471 6.5429 125.2846 174.6618 -5.7611 9.2384 -171.1846 54.902 173.7831 -66.2361 -56.8895 61.9916 -178.0276 176.5436 -64.5753 55.4055 60.1991 -60.0065 -179.9025 176.6493 56.4438 -63.4522 -56.236 -176.4415 63.6624 66.5135 -173.5523 -54.6907 -55.1345 64.7997 -176.3387 178.2959 -61.7699 57.0917 60.8624 -62.528 177.6456 -59.2331 177.3765 57.5501 -177.8536 58.756 -61.0703 175.3682 -4.8997 -62.0762 117.6559 55.5118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.08929999999992 AuxInfo=1/0/N:8,9,10,13,11,14,12,7,6,2,4,5,3,1/E:(1,2,3)/CRV:6.3,7.3,12.1,13.1/rA:29OOO1OO1NCCCCCC3CC3HHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s7;s6;s1s3s6;s2s11;s4s5s11;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s6;s13;s13;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.037670 0.000000 2.304951 4.903157 0.000000 5.579634 3.579557 4.706688 0.000000 4.391754 3.506756 4.514000 2.246309 0.000000 2.244312 2.943470 2.332785 3.647014 2.840267 0.000000 1.505156 6.468935 2.867790 6.869639 5.771294 3.673141 0.000000 2.444906 7.227005 2.990053 6.863242 5.915440 4.290470 1.519322 0.000000 2.310801 7.094768 4.278694 7.784169 6.321425 4.498196 1.524250 2.543033 0.000000 2.448563 6.705950 3.005082 7.479699 6.699917 4.178372 1.519332 2.540699 2.543747 0.000000 3.602921 2.468569 2.836521 2.365836 2.474748 1.475586 4.935984 5.288842 5.900048 5.339801 0.000000 1.360443 4.276622 1.215618 4.529827 3.824120 1.412391 2.485753 2.997799 3.623349 2.977029 2.471251 0.000000 4.650637 1.423296 3.910974 2.964598 3.470048 2.479737 5.982868 6.562484 6.883569 6.115621 1.550190 3.589643 0.000000 4.372947 2.957327 3.934198 1.371526 1.205185 2.459309 5.743685 5.894026 6.537997 6.445843 1.526924 3.471279 2.527305 0.000000 2.652781 7.241056 3.434912 6.574816 5.430321 4.324637 2.179328 1.096764 2.794862 3.493489 5.272161 3.241073 6.665345 5.593114 0.000000 3.416899 8.285836 3.923569 7.918158 6.985072 5.360394 2.175754 1.095214 2.856203 2.870871 6.362382 4.041169 7.609345 6.978830 1.769942 0.000000 2.758680 7.011693 2.355223 6.369940 5.778300 4.130836 2.178018 1.102862 3.500545 2.768044 4.880417 2.781968 6.158847 5.561904 1.766583 1.769950 0.000000 2.546736 6.771651 4.636367 7.966361 6.460378 4.485298 2.180727 3.496029 1.097801 2.776188 5.950566 3.842361 6.725289 6.669394 3.787250 3.871812 4.336287 0.000000 2.522659 7.102989 4.617549 7.544851 5.873918 4.530772 2.179564 2.789582 1.098415 3.494355 5.892774 3.833928 6.984399 6.276555 2.592107 3.196695 3.789050 1.760440 0.000000 3.312697 8.161385 5.042691 8.784372 7.356311 5.538775 2.175127 2.850052 1.095176 2.869796 6.914142 4.556240 7.906957 7.568767 3.195407 2.729376 3.867902 1.774338 1.774018 0.000000 2.768817 6.487064 2.380621 7.037222 6.586422 4.025267 2.178134 2.762612 3.501459 1.102693 4.945814 2.768466 5.693176 6.151772 3.752314 3.179089 2.531199 3.784388 4.334303 3.879480 0.000000 3.418906 7.792618 3.941944 8.509246 7.720565 5.263586 2.175240 2.875883 2.850590 1.095366 6.411197 4.026752 7.193277 7.494602 3.893948 2.777465 3.196478 3.163424 3.874552 2.744883 1.769497 0.000000 2.653388 6.319264 3.447222 7.624965 6.800337 4.123827 2.179334 3.492746 2.801179 1.096552 5.348317 3.199084 5.885471 6.539320 4.329225 3.892359 3.752176 2.584419 3.780744 3.233466 1.766964 1.769894 0.000000 3.845975 3.419027 2.369964 2.548971 3.216611 2.146973 4.952456 5.074925 6.134163 5.229310 1.136081 2.528242 2.185302 2.173912 5.154288 6.094948 4.450903 6.324416 6.215342 7.062277 4.634559 6.240387 5.399743 0.000000 2.369154 2.969223 3.206026 3.933052 2.547260 1.027114 3.873780 4.586096 4.361192 4.592188 2.136414 2.099511 2.978935 2.595014 4.454718 5.645044 4.644830 4.250777 4.213751 5.449167 4.661347 5.649278 4.457685 3.020328 0.000000 4.633854 2.082828 3.738489 3.930225 4.426887 2.748611 5.817301 6.507644 6.788238 5.676811 2.192473 3.571721 1.105837 3.487750 6.789745 7.492269 6.070873 6.571055 7.061336 7.753671 5.184447 6.716438 5.359311 2.505390 3.405960 0.000000 5.635389 1.996821 4.646826 2.634567 3.793106 3.442636 6.946441 7.389047 7.906724 7.080971 2.198484 4.492197 1.110662 2.741573 7.449629 8.435488 6.886418 7.800716 7.969787 8.924172 6.566706 8.144577 6.909410 2.544136 3.932011 1.820683 0.000000 4.538299 0.982747 4.767385 4.285043 3.774003 2.706830 5.944253 6.863971 6.436800 6.157057 2.756083 3.989654 1.993298 3.409509 6.921771 7.892415 6.771320 6.007737 6.486404 7.495140 6.068024 7.226292 5.667362 3.752806 2.578060 2.317517 2.840718 0.000000 6.256767 4.244424 5.547078 0.997114 2.384473 4.423959 7.546742 7.460828 8.370789 8.277584 3.269185 5.313432 3.849848 1.983192 7.048346 8.503403 7.016947 8.582837 8.019097 9.368169 7.886511 9.295090 8.451096 3.502218 4.550003 4.865474 3.463139 4.956402 0.000000 1.2797705 0.3178464 0.3029943 -14.02976 -10.04663 -10.04534 -9.97449 -9.96469 -9.95553 -9.88672 -9.88454 -9.88235 -1.04622 -1.02680 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1.06195 1.07272 1.08940 1.11812 1.13160 1.13198 1.14349 1.17465 1.19390 1.21309 1.24874 1.26216 1.28299 1.34685 1.44929 1.57161 1.64442 1.66270 1.69833 1.79967 22.35503 22.39996 22.48614 22.53731 22.60824 22.62834 22.63996 22.65034 31.49045 41.44693 41.47638 41.52285 41.53757 41.56480 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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H 1S|2S|29 H 1S|2S 1.13232 0.85934 0.94344 0.89610 0.98996 1.25173 1.20592 0.17703 0.44791 0.40019 1.13229 0.85955 0.94447 0.88913 1.14028 1.09860 1.22381 0.37786 0.32099 0.43510 1.13242 0.85927 0.96767 0.83714 1.28699 1.07019 1.06699 0.43262 0.32557 0.28893 1.13230 0.85945 0.94994 0.87502 1.09521 1.17439 1.19901 0.30927 0.40939 0.40958 1.13246 0.85922 0.97599 0.82449 1.20327 1.11807 1.08918 0.41182 0.39203 0.18953 1.15919 0.83113 0.82164 0.74211 0.92505 1.11048 1.06399 0.10960 0.38669 0.27694 1.17457 0.81393 0.76057 0.41761 0.65618 0.91160 0.91553 0.01135 -0.01383 -0.01406 1.17418 0.81429 0.72468 0.69658 0.93468 0.86224 0.94339 0.22457 0.12193 0.24281 1.17421 0.81423 0.72792 0.69260 0.91890 0.91643 0.89414 0.20458 0.20787 0.17493 1.17418 0.81429 0.72465 0.69599 0.93195 0.92685 0.88163 0.22736 0.21756 0.14917 1.17432 0.81407 0.73054 0.60899 0.80789 0.90694 0.89487 0.01654 0.12541 0.10680 1.17444 0.81429 0.80343 0.11566 0.85078 0.81666 0.83560 0.03448 0.12511 0.11685 1.17440 0.81421 0.74651 0.60479 0.95270 0.79479 0.84484 0.20404 0.10746 0.10123 1.17460 0.81395 0.81107 0.20218 0.79263 0.76197 0.90662 0.11725 0.14539 0.09637 0.51175 0.25989 0.51236 0.26904 0.50582 0.22309 0.51176 0.25796 0.51105 0.25442 0.51276 0.27859 0.50636 0.22481 0.51208 0.26575 0.51204 0.26192 0.48817 0.22746 0.48471 0.18301 0.51471 0.26548 0.51040 0.25125 0.49014 0.16468 0.46878 0.14661 -1.6576 0.1829 -0.0229 1.6678 -75.3067 -80.9997 -88.7260 -8.1289 -1.4610 -3.4395 6.3708 0.6778 -7.0486 -8.1289 -1.4610 -3.4395 -16.3310 -10.3269 -8.6467 6.2539 -53.7469 9.8984 2.4830 1.2527 10.4925 -7.0085 -3464.8323 -558.2485 -578.7920 -238.0371 79.9094 -59.1760 41.1192 -53.4522 44.6335 -725.4628 -702.7036 -186.9814 -34.1092 26.8738 -9.8212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.08929999999992 AuxInfo=1/0/N:8,9,10,13,11,14,12,7,6,2,4,5,3,1/E:(1,2,3)/CRV:6.3,7.3,12.1,13.1/rA:29OOO1OO1NCCCCCC3CC3HHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s7;s6;s1s3s6;s2s11;s4s5s11;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s6;s13;s13;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.757212 0.000000 2.379204 4.217913 0.000000 5.876691 3.519259 5.148712 0.000000 4.637469 3.566998 4.924905 2.325099 0.000000 2.263844 2.973031 2.338026 3.650642 2.723584 0.000000 1.526666 6.023119 2.940304 7.284291 6.149553 3.707947 0.000000 2.502025 6.879514 3.087634 7.555371 6.656787 4.307382 1.541435 0.000000 2.377784 6.898850 4.386177 8.183081 6.679431 4.602596 1.538020 2.547742 0.000000 2.502089 5.954361 3.088990 7.814939 6.924390 4.292424 1.541726 2.565867 2.547905 0.000000 3.649769 2.493997 2.842795 2.403291 2.470910 1.465345 4.991806 5.379303 6.020372 5.419238 0.000000 1.395059 3.848917 1.262646 4.819748 4.067110 1.385016 2.534214 3.069339 3.716915 3.066112 2.473942 0.000000 4.434690 1.460862 3.284716 2.946999 3.522903 2.504315 5.640567 6.201290 6.746939 5.651986 1.558379 3.223107 0.000000 4.612901 2.972003 4.282723 1.389133 1.250700 2.413185 6.074908 6.473212 6.872835 6.687552 1.524472 3.699627 2.538935 0.000000 2.709632 7.151155 3.565212 7.381549 6.351541 4.334905 2.187407 1.104549 2.778638 3.519987 5.402181 3.325800 6.456693 6.291773 0.000000 3.459967 7.862657 4.022132 8.651019 7.749307 5.383586 2.174787 1.105429 2.803817 2.845966 6.458170 4.112507 7.205981 7.576531 1.789263 0.000000 2.809023 6.558583 2.445822 7.126391 6.566456 4.135822 2.191732 1.101243 3.507725 2.796078 4.964656 2.847058 5.698644 6.181894 1.797118 1.793591 0.000000 2.603291 6.577478 4.741829 8.205547 6.582391 4.628997 2.186456 3.507525 1.103594 2.775728 6.076056 3.938002 6.659408 6.858558 3.781356 3.822491 4.352205 0.000000 2.601011 7.177282 4.739846 8.031192 6.383538 4.635962 2.185960 2.776674 1.103541 3.507306 6.048625 3.937695 6.989915 6.710497 2.549904 3.133817 3.785775 1.790691 0.000000 3.371446 7.874376 5.114270 9.220709 7.771850 5.629874 2.176966 2.821474 1.104568 2.823298 7.016010 4.630262 7.689904 7.931667 3.160395 2.625932 3.831076 1.793236 1.793377 0.000000 2.812266 5.581706 2.450320 7.405863 6.842701 4.124376 2.192808 2.795039 3.508543 1.101439 5.012068 2.847295 5.097589 6.410847 3.799201 3.178252 2.573090 3.786922 4.352747 3.831801 0.000000 3.459723 7.029739 4.025074 8.889391 7.990382 5.371344 2.174871 2.847695 2.801979 1.105386 6.493732 4.110724 6.718229 7.768970 3.857428 2.682338 3.183469 3.128830 3.821701 2.625837 1.793056 0.000000 2.708450 5.563878 3.564379 7.823598 6.817317 4.307003 2.188056 3.520125 2.780811 1.104636 5.466405 3.318203 5.531994 6.658446 4.353566 3.857174 3.798783 2.551052 3.781925 3.165905 1.797465 1.789037 0.000000 3.959257 3.419415 2.652328 2.628980 3.187628 2.125246 5.123803 5.195124 6.294567 5.590498 1.108197 2.673706 2.161914 2.154650 5.187636 6.251896 4.611829 6.530116 6.295792 7.218045 5.057748 6.599970 5.840489 0.000000 2.397069 3.348961 3.239236 3.850604 2.276274 1.024709 3.922747 4.637891 4.487957 4.697046 2.147147 2.094084 3.227521 2.474051 4.505067 5.698294 4.684010 4.405552 4.358442 5.575313 4.746976 5.748338 4.605733 2.904993 0.000000 4.224339 2.140178 2.686816 3.923589 4.437507 2.755351 5.198422 5.720480 6.441676 4.985593 2.169235 2.971577 1.107126 3.477148 6.141323 6.646312 5.125868 6.412111 6.824928 7.288577 4.291234 5.997320 4.932638 2.452060 3.651571 0.000000 5.466009 2.053592 4.119108 2.613557 3.890437 3.444401 6.660911 7.101970 7.804339 6.669250 2.191101 4.199829 1.100167 2.764356 7.318860 8.107673 6.510207 7.748392 8.009902 8.743022 6.037565 7.715229 6.588489 2.495813 4.119442 1.808402 0.000000 4.063212 0.991965 3.924634 4.122155 3.624629 2.609396 5.303849 6.309618 6.069542 5.227424 2.663452 3.373171 2.004989 3.269170 6.611424 7.260688 6.115808 5.670023 6.389898 7.040901 4.992554 6.298334 4.743154 3.659143 2.874502 2.403620 2.878152 0.000000 6.565678 4.162949 6.056344 0.994919 2.419163 4.373311 8.017112 8.310943 8.801560 8.626283 3.276859 5.620562 3.830349 1.965048 8.053107 9.413774 7.950389 8.784784 8.566951 9.863452 8.284578 9.706139 8.594428 3.560720 4.379691 4.856281 3.476222 4.747936 0.000000 1.3430052 0.3081302 0.2919021 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33235 LenC2= 5944 LenP2D= 19698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.78D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -743.421884522661 -743.368604391482 0.053280131179 -743.708359268464 -0.339754876981 -743.726887956415 -0.018528687951 -743.830214190431 -0.103326234016 -743.834824670896 -0.004610480465 -743.835225389026 -0.000400718129 -743.835322971017 -0.000097581991 -743.835335630285 -0.000012659268 -743.835289479636 0.000046150649 -743.835289607564 -0.000000127928 -743.835289764708 -0.000000157144 -743.835289808528 -0.000000043820 -743.835289827608 -0.000000019080 -743.835289828549 -0.000000000940 -743.835289828612 -0.000000000063 -743.835289828614 -0.000000000003 -743.835289829 17 7.411140646850e+02 -3.681327824232e+03 1.227315273701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.52152735e-01 7.19397805e-02 -9.00994850e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002770264 0.009938011 0.014200435 0.009406725 0.017248232 0.017346659 -0.000328525 -0.040168000 -0.048925815 0.021067079 -0.012842589 -0.015552607 -0.021778734 0.013496227 0.065526529 0.004296819 -0.013557081 -0.002738965 0.004157544 0.003769292 0.006636419 0.000361342 -0.014052850 -0.004041125 -0.007646494 0.002355653 0.004714476 -0.000394579 0.000182339 -0.014112782 -0.008139145 -0.001372302 -0.010803215 0.023112346 0.041050220 0.036590936 0.010073174 -0.013438116 -0.013784508 0.008718179 -0.007980853 -0.050793939 0.000734260 0.001040986 0.006130268 -0.007278445 0.000659966 0.000007496 -0.000669498 0.001985466 -0.000798063 0.001157358 0.003659981 -0.003093697 0.001850753 -0.003757110 0.001952736 -0.006498453 -0.001477540 -0.001162181 -0.000275267 -0.001581788 0.001219610 -0.006760013 -0.001050078 0.001348574 0.000400018 0.005829967 0.002728657 0.000410674 0.013279146 0.012986439 -0.003686961 -0.002221730 -0.001391509 -0.002660928 -0.005517383 -0.002902905 -0.007431875 -0.001855789 -0.002345831 -0.005283179 0.003279000 0.001346709 -0.004143915 0.003098721 -0.000288799 0.065526529 0.014913241 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -743.852051918330 -743.852089353729 -0.000037435399 -743.852088978157 0.000000375572 -743.852089751592 -0.000000773435 -743.852089777715 -0.000000026123 -743.852089785733 -0.000000008018 -743.852089786187 -0.000000000454 -743.852089786268 -0.000000000080 -743.852089786268 0.000000000000 -743.852089786 9 7.404745520771e+02 -3.665406376343e+03 1.219704323361e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.831409 -18.796051 -18.788734 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0.51362 0.24116 0.48540 0.16682 0.47022 0.13765 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O N C C C C C C C C H H H H H H H H H H H H H H H -0.322920 -0.425737 -0.303877 -0.404527 -0.235984 -0.441599 0.335196 -0.709559 -0.700884 -0.710979 -0.172186 0.320117 -0.343415 0.183059 0.220736 0.211080 0.268688 0.228004 0.229314 0.205179 0.268032 0.212239 0.219093 0.279448 0.360645 0.245694 0.245225 0.347781 0.392136 0.00000 -5.19162258e-01 -3.34530438e-01 3.31903584e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3196 -0.8503 0.8436 1.7821 -69.6710 -85.3686 -90.5348 -9.3208 1.5330 -1.5998 12.1871 -3.5104 -8.6767 -9.3208 1.5330 -1.5998 14.5623 -21.4362 -11.5976 -13.0623 -44.0936 22.2682 -3.7405 -9.1699 8.6567 1.1457 -3297.0178 -478.8048 -670.7814 -145.4321 135.8639 -24.6594 53.9267 -94.1098 35.7138 -780.1167 -748.3421 -193.5705 -5.9241 10.7872 -16.1616 0 -743.8520898 7.513E-9 3.863E-5 9.0608283,-2.6099216,-6.4509067,-6.9297773,1.1397746,-1.1894449 C01 [X(C8H15N1O5)] -0.5191623 -0.3345304 0.3319036 @ 0.000077146 -0.000058318 0.000005793 0.000012409 0.000091982 -0.000024078 0.000017586 -0.000016139 -0.000004605 -0.000034168 -0.000001918 0.000023449 -0.000016698 -0.000052026 -0.000002142 0.000026483 0.000081517 0.000037285 -0.000097743 0.000008603 -0.000061108 -0.000015253 -0.000027213 0.000002422 0.000022979 0.000005505 0.000001888 0.000025251 0.000011142 0.000000712 0.000120599 -0.000070292 0.000106811 -0.000058772 0.000038618 0.000002363 -0.000025886 -0.000075588 0.000006890 -0.000015997 0.000094414 -0.000153405 0.000002717 0.000006790 -0.000016749 0.000002737 0.000007583 0.000007061 -0.000005127 -0.000000131 0.000010795 -0.000005557 -0.000004634 0.000001065 -0.000003050 0.000000883 -0.000002698 -0.000007707 -0.000002718 0.000007731 -0.000015065 0.000000587 0.000009310 0.000004838 -0.000006486 0.000014522 -0.000010176 -0.000011377 0.000001146 -0.000007778 -0.000018208 -0.000029806 -0.000014969 0.000005058 -0.000005454 0.000026636 0.000002600 -0.000003937 0.000005390 -0.000002714 0.000004514 -0.000011950 -0.000004937 0.000047368 0.000001124 -0.000002584 0.000012858 190.08929999999992 AuxInfo=1/0/N:8,9,10,13,11,14,12,7,6,2,4,5,3,1/E:(1,2,3)/CRV:6.3,7.3,12.1,13.1/rA:29OOO1OO1NCCCCCC3CC3HHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s7;s6;s1s3s6;s2s11;s4s5s11;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s6;s13;s13;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000294907 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H15NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.08929999999992 0 1 AuxInfo=1/0/N:8,9,10,13,11,14,12,7,6,2,4,5,3,1/E:(1,2,3)/CRV:6.3,7.3,12.1,13.1/rA:29OOO1OO1NCCCCCC3CC3HHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s7;s6;s1s3s6;s2s11;s4s5s11;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s6;s13;s13;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13185.inp" -scrdir="/scratch/" chk=000294907-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000294907 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000048 0.056724 0.023154 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.096643e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 961.3753979841 170 396 170 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.08929999999992 AuxInfo=1/0/N:8,9,10,13,11,14,12,7,6,2,4,5,3,1/E:(1,2,3)/CRV:6.3,7.3,12.1,13.1/rA:29OOO1OO1NCCCCCC3CC3HHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s7;s6;s1s3s6;s2s11;s4s5s11;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s6;s13;s13;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.757211 0.000000 2.379204 4.217913 0.000000 5.876691 3.519259 5.148712 0.000000 4.637469 3.566998 4.924905 2.325100 0.000000 2.263843 2.973031 2.338026 3.650643 2.723584 0.000000 1.526666 6.023119 2.940305 7.284291 6.149553 3.707947 0.000000 2.502026 6.879514 3.087634 7.555371 6.656787 4.307381 1.541436 0.000000 2.377785 6.898850 4.386177 8.183082 6.679431 4.602596 1.538019 2.547742 0.000000 2.502089 5.954361 3.088990 7.814939 6.924390 4.292424 1.541726 2.565867 2.547905 0.000000 3.649768 2.493997 2.842795 2.403291 2.470910 1.465345 4.991806 5.379302 6.020372 5.419238 0.000000 1.395059 3.848917 1.262646 4.819748 4.067110 1.385015 2.534214 3.069339 3.716915 3.066112 2.473942 0.000000 4.434689 1.460863 3.284716 2.946999 3.522903 2.504315 5.640566 6.201290 6.746939 5.651986 1.558380 3.223107 0.000000 4.612901 2.972003 4.282723 1.389133 1.250700 2.413185 6.074907 6.473211 6.872835 6.687551 1.524472 3.699627 2.538935 0.000000 2.709633 7.151155 3.565212 7.381550 6.351541 4.334904 2.187407 1.104550 2.778638 3.519987 5.402181 3.325800 6.456693 6.291773 0.000000 3.459967 7.862657 4.022132 8.651019 7.749307 5.383586 2.174788 1.105429 2.803817 2.845966 6.458170 4.112507 7.205980 7.576531 1.789263 0.000000 2.809023 6.558583 2.445823 7.126391 6.566456 4.135821 2.191732 1.101242 3.507725 2.796078 4.964656 2.847058 5.698644 6.181894 1.797118 1.793590 0.000000 2.603291 6.577478 4.741829 8.205548 6.582391 4.628996 2.186455 3.507525 1.103594 2.775729 6.076056 3.938002 6.659408 6.858558 3.781356 3.822491 4.352204 0.000000 2.601011 7.177281 4.739846 8.031192 6.383538 4.635961 2.185960 2.776675 1.103541 3.507305 6.048625 3.937695 6.989915 6.710497 2.549904 3.133817 3.785775 1.790691 0.000000 3.371447 7.874376 5.114270 9.220709 7.771850 5.629874 2.176966 2.821475 1.104568 2.823298 7.016011 4.630262 7.689904 7.931667 3.160396 2.625933 3.831076 1.793236 1.793378 0.000000 2.812265 5.581706 2.450321 7.405863 6.842701 4.124376 2.192808 2.795039 3.508543 1.101439 5.012068 2.847295 5.097589 6.410847 3.799201 3.178252 2.573090 3.786922 4.352746 3.831801 0.000000 3.459723 7.029739 4.025075 8.889391 7.990382 5.371344 2.174871 2.847695 2.801978 1.105386 6.493732 4.110724 6.718229 7.768970 3.857428 2.682339 3.183469 3.128830 3.821700 2.625837 1.793056 0.000000 2.708449 5.563878 3.564379 7.823598 6.817317 4.307003 2.188056 3.520125 2.780811 1.104636 5.466405 3.318203 5.531994 6.658446 4.353566 3.857174 3.798783 2.551052 3.781924 3.165905 1.797465 1.789036 0.000000 3.959257 3.419416 2.652328 2.628979 3.187628 2.125246 5.123804 5.195124 6.294568 5.590498 1.108197 2.673706 2.161915 2.154650 5.187637 6.251896 4.611830 6.530117 6.295792 7.218045 5.057749 6.599971 5.840490 0.000000 2.397068 3.348961 3.239236 3.850605 2.276275 1.024709 3.922746 4.637890 4.487957 4.697045 2.147147 2.094083 3.227522 2.474051 4.505066 5.698294 4.684009 4.405552 4.358442 5.575313 4.746976 5.748337 4.605733 2.904993 0.000000 4.224338 2.140177 2.686817 3.923589 4.437507 2.755351 5.198422 5.720480 6.441676 4.985593 2.169235 2.971577 1.107125 3.477148 6.141323 6.646312 5.125869 6.412111 6.824928 7.288577 4.291235 5.997320 4.932638 2.452060 3.651571 0.000000 5.466008 2.053593 4.119107 2.613557 3.890438 3.444402 6.660911 7.101970 7.804339 6.669249 2.191101 4.199829 1.100167 2.764356 7.318860 8.107673 6.510207 7.748392 8.009902 8.743022 6.037565 7.715228 6.588489 2.495813 4.119442 1.808401 0.000000 4.063211 0.991965 3.924634 4.122156 3.624629 2.609396 5.303848 6.309618 6.069542 5.227424 2.663453 3.373171 2.004989 3.269170 6.611424 7.260688 6.115808 5.670024 6.389898 7.040902 4.992554 6.298333 4.743154 3.659144 2.874502 2.403619 2.878153 0.000000 6.565678 4.162950 6.056344 0.994919 2.419163 4.373311 8.017112 8.310943 8.801561 8.626282 3.276859 5.620562 3.830350 1.965048 8.053107 9.413774 7.950389 8.784784 8.566951 9.863452 8.284579 9.706139 8.594428 3.560720 4.379691 4.856281 3.476222 4.747936 0.000000 C8H15NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.08929999999992 AuxInfo=1/0/N:8,9,10,13,11,14,12,7,6,2,4,5,3,1/E:(1,2,3)/CRV:6.3,7.3,12.1,13.1/rA:29OOO1OO1NCCCCCC3CC3HHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s7;s6;s1s3s6;s2s11;s4s5s11;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s6;s13;s13;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3430051 0.3081302 0.2919021 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= 6555 NPrTT= 33235 LenC2= 5944 LenP2D= 19698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.78D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -743.438163945712 -743.315410599425 0.122753346286 -743.698146313639 -0.382735714214 -743.722169283349 -0.024022969709 -743.837993891500 -0.115824608151 -743.851033277953 -0.013039386454 -743.851828834165 -0.000795556211 -743.852029020538 -0.000200186373 -743.852057263627 -0.000028243089 -743.852068576991 -0.000011313365 -743.852068504169 0.000000072822 -743.852068804228 -0.000000300059 -743.852068817549 -0.000000013321 -743.852068827364 -0.000000009815 -743.852068828334 -0.000000000970 -743.852068828391 -0.000000000057 -743.852068828403 -0.000000000012 -743.852068828429 -0.000000000027 -743.852068828 18 7.404746929577e+02 -3.665406805309e+03 1.219704645538e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 402653184 MDV= 296905173 LenX= 296905173 LenY= 296875832 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148964. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.03D-15 1.11D-09 XBig12= 1.28D+02 3.68D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.03D-15 1.11D-09 XBig12= 5.28D+01 2.34D+00. 87 vectors produced by pass 2 Test12= 7.03D-15 1.11D-09 XBig12= 1.27D-01 6.55D-02. 87 vectors produced by pass 3 Test12= 7.03D-15 1.11D-09 XBig12= 5.85D-05 7.02D-04. 52 vectors produced by pass 4 Test12= 7.03D-15 1.11D-09 XBig12= 5.59D-09 9.65D-06. 4 vectors produced by pass 5 Test12= 7.03D-15 1.11D-09 XBig12= 5.66D-13 7.03D-08. 1 vectors produced by pass 6 Test12= 7.03D-15 1.11D-09 XBig12= 1.93D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 405 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.960 0.407 97.941 -4.151 8.361 94.547 196.001 -1.710 168.151 -7.460 39.524 174.153 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1205.700S 2018-04-17T01:18:09.000+02:00 -18.83142 -18.79604 -18.78873 -18.76533 -18.74785 -14.03685 -10.05903 -10.04944 -9.97717 -9.97395 -9.95484 -9.89127 -9.88738 -9.88663 -1.03971 -1.00419 -0.96037 -0.93630 -0.92594 -0.86182 -0.74381 -0.71134 -0.62884 -0.62723 -0.61903 -0.59525 -0.54337 -0.53439 -0.47186 -0.46193 -0.45602 -0.44322 -0.43347 -0.41478 -0.40990 -0.40549 -0.39287 -0.38801 -0.37900 -0.36719 -0.36013 -0.34866 -0.34576 -0.34234 -0.32462 -0.30961 -0.30927 -0.29695 -0.29435 -0.28609 -0.25911 -0.24955 -0.24101 -0.22703 -0.21942 -0.07005 -0.01481 0.02053 0.03279 0.05084 0.07949 0.08571 0.10483 0.11046 0.11161 0.12031 0.12138 0.12942 0.13559 0.14747 0.15325 0.15884 0.16039 0.16917 0.17265 0.18186 0.18498 0.19939 0.20076 0.20333 0.21068 0.23875 0.24720 0.26503 0.26964 0.27409 0.28050 0.28283 0.28846 0.31409 0.31945 0.32293 0.32843 0.33760 0.36821 0.36978 0.37177 0.37551 0.38215 0.38952 0.40423 0.41338 0.44512 0.45275 0.46360 0.49381 0.50839 0.51538 0.52458 0.56622 0.57966 0.59530 0.61289 0.62803 0.64880 0.68319 0.69340 0.73448 0.74589 0.77443 0.80557 0.81778 0.83115 0.84058 0.84542 0.86356 0.89425 0.90171 0.90785 0.92542 0.94753 0.95988 0.98681 1.02838 1.03433 1.04990 1.05508 1.07621 1.09308 1.12172 1.12223 1.13471 1.13910 1.17347 1.18623 1.20288 1.23050 1.24947 1.27470 1.35984 1.44860 1.58061 1.62949 1.66978 1.70620 1.78266 22.34141 22.38485 22.48665 22.54179 22.59520 22.62276 22.62783 22.64133 31.49234 41.43972 41.47071 41.50626 41.54422 41.55369 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O N C C C C C C C C H H H H H H H H H H H H H H H -0.322988 -0.425746 -0.303922 -0.404502 -0.235992 -0.441781 0.335231 -0.709556 -0.700926 -0.711058 -0.172140 0.320454 -0.343435 0.183004 0.220731 0.211077 0.268675 0.228016 0.229322 0.205184 0.268053 0.212259 0.219111 0.279469 0.360638 0.245684 0.245242 0.347763 0.392133 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O O N C C C C C C C C -0.322988 -0.077983 -0.303922 -0.012368 -0.235992 -0.081143 0.335231 -0.009073 -0.038404 -0.011635 0.107329 0.320454 0.147491 0.183004 0.00000 5.05061170e-01 -4.56953134e-01 1.66656242e-01 1.41960077e+02 4.07318758e-01 9.79413971e+01 -4.15055101e+00 8.36113288e+00 9.45468009e+01 -11.8776 -3.2139 -0.0005 0.0005 0.0007 7.0589 36.9793 45.9889 69.9520 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.6486 45.9558 69.9484 81.6798 84.0889 97.4980 123.3097 178.0229 184.4869 207.4291 230.4089 233.8322 251.3031 277.9665 303.1037 319.6706 331.4146 390.5418 401.3027 427.4968 433.1396 477.5770 543.9527 557.0542 622.7936 656.2752 701.0651 708.2286 715.4815 760.4208 811.7118 847.7911 879.6573 916.1128 920.1329 954.1725 979.2127 1003.3695 1027.6344 1029.0681 1033.4175 1070.5635 1143.6335 1163.5102 1190.0537 1213.6852 1230.7724 1257.7325 1272.0709 1280.0527 1333.6156 1353.3134 1372.5848 1376.5692 1378.7707 1398.4632 1445.1947 1465.0817 1467.2088 1468.2159 1469.5333 1470.5090 1479.3490 1502.4536 1628.1698 1659.6148 2988.5335 2990.2166 2995.4893 3000.6210 3011.0066 3080.4883 3083.7221 3097.1864 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