Gaussian 09 GINC-KIMIK2020 CBGUSER 000230785 EM64L-G09RevD.01 14-Dec-2017 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 218.1439999999999 0 1 AuxInfo=1/0/N:16,17,15,12,13,10,11,8,5,7,6,9,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1/rA:30OOO1N2C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s1s4s8;s5;s6;s10;s11s12;s2s3s7;s1;s15;s2;s8;s10;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14938.inp" -scrdir="/scratch/" chk=000230785.chk nprocshared=4 mem=7GB #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 000230785 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 5 5 5 6 7 7 8 8 10 10 11 11 12 12 13 15 15 15 16 16 16 17 17 17 9 15 14 17 14 6 9 6 7 10 11 8 14 9 18 12 19 13 20 13 21 22 16 23 24 25 26 27 28 29 30 1.3566 1.4808 1.378 1.454 1.2085 1.3929 1.3373 1.4285 1.4385 1.427 1.4313 1.3699 1.4957 1.4432 1.0915 1.3737 1.0955 1.3724 1.0907 1.4243 1.0892 1.0904 1.5128 1.1033 1.1033 1.0967 1.0991 1.0991 1.0954 1.0945 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 9 14 6 6 6 7 4 4 5 5 5 8 7 7 9 1 1 4 5 5 12 6 6 13 10 10 13 11 11 12 2 2 3 1 1 1 16 16 23 15 15 15 25 25 26 2 2 2 28 28 29 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 17 9 7 10 10 5 11 11 8 14 14 9 18 18 4 8 8 12 19 19 13 20 20 13 21 21 12 22 22 3 7 7 16 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 117.3482 116.4166 117.3925 117.5819 118.4084 124.0095 122.1601 117.8313 120.0083 120.7401 119.8896 119.3696 117.3491 123.2893 119.3567 120.9816 114.2488 124.7695 120.6149 118.8325 120.5474 119.7081 118.2411 122.0507 120.6353 120.5888 118.7755 120.6202 120.6379 118.7417 121.4942 109.0649 129.4409 102.5525 107.8581 107.8561 113.8324 113.8304 110.2961 111.122 111.5093 111.5091 107.9437 107.9391 106.6073 102.3672 109.483 109.7397 112.123 112.0148 110.7766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 9 17 17 14 14 14 9 9 6 6 7 7 10 10 6 6 10 10 6 6 7 7 4 4 5 5 5 5 14 14 5 5 8 8 7 7 18 18 5 5 19 19 6 6 20 20 10 10 21 21 1 1 1 23 23 23 24 24 24 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 9 9 15 15 15 14 14 17 17 17 6 6 9 9 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 14 14 14 14 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 4 8 16 23 24 3 7 28 29 30 5 11 1 8 4 11 4 11 8 14 8 14 12 19 12 19 13 20 13 20 9 18 9 18 2 3 2 3 1 4 1 4 13 21 13 21 12 22 12 22 11 22 11 22 25 26 27 25 26 27 25 26 27 0.0306 -179.8145 179.9971 -59.5621 59.5594 0.6366 -179.4446 -177.5996 63.2874 -58.4961 -0.1963 179.9935 179.6984 -0.4736 0.8211 -179.3728 -179.0132 0.7929 -0.8146 179.4814 179.0096 -0.6944 -0.698 178.4828 179.4791 -1.3401 179.4551 -0.454 -0.3593 179.7315 0.2149 179.3996 179.9204 -0.8949 -150.6424 29.2679 29.6495 -150.4402 -179.6938 0.4678 1.0881 -178.7502 0.1654 179.9502 -179.0013 0.7835 -0.1884 179.9828 179.7172 -0.1116 0.291 -179.8771 -179.4976 0.3343 179.9311 -59.5889 59.4571 63.7117 -175.8082 -56.7622 -63.8528 56.6273 175.6733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 180 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7366 LenP2D= 24328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.48D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00597 0.00625 0.00952 0.01604 0.01666 0.01701 0.01728 0.01891 0.01923 0.01950 0.01959 0.01979 0.02026 0.02086 0.02101 0.02157 0.02237 0.02267 0.02273 0.05452 0.05544 0.05671 0.05823 0.06094 0.10137 0.10628 0.10984 0.13445 0.14712 0.15697 0.15999 0.16000 0.16000 0.16001 0.16009 0.16014 0.16045 0.16079 0.16370 0.21901 0.22102 0.22336 0.23142 0.23745 0.24392 0.24961 0.24984 0.25001 0.25392 0.26321 0.28225 0.30884 0.32423 0.33265 0.33326 0.33336 0.33780 0.33823 0.33956 0.34111 0.34204 0.34287 0.34526 0.34649 0.34732 0.34833 0.34950 0.35784 0.37160 0.38487 0.39155 0.39927 0.40558 0.42723 0.44767 0.47229 0.48281 0.49907 0.50973 0.53725 0.55500 0.57323 0.91100 RFO step: Lambda=-1.40433718D-07. 1 2 3 0.00116916 0.00000168 0.00000000 0.00000153 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.62025 2.81600 2.64480 2.79879 2.37433 2.62863 2.52671 2.74746 2.75008 2.70731 2.70086 2.64026 2.83526 2.70710 2.06033 2.64465 2.06311 2.64038 2.06766 2.69793 2.07015 2.07045 2.88262 2.08904 2.08898 2.08874 2.08537 2.08544 2.07640 2.08426 2.08425 2.03825 2.01362 2.05410 2.03515 2.06525 2.18278 2.14795 2.04573 2.08950 2.08111 2.13120 2.07088 2.07959 2.11515 2.08845 2.10231 2.01241 2.16847 2.10557 2.07252 2.10510 2.10374 2.04975 2.12970 2.10822 2.08640 2.08856 2.09409 2.09655 2.09255 2.11955 1.94745 2.21619 1.85665 1.89533 1.89499 1.96634 1.96654 1.88184 1.91601 1.93581 1.93597 1.89193 1.89178 1.89117 1.82690 1.92425 1.92480 1.94146 1.94160 1.90408 0.00116 -3.14060 3.13801 -1.02447 1.01726 0.00109 -3.14027 -3.13655 1.05716 -1.04662 -0.00005 -3.14150 -3.14104 0.00074 -0.00057 3.14088 3.14072 -0.00101 0.00053 -3.13989 -3.14074 0.00202 0.00075 -3.14107 -3.14117 0.00020 -3.14114 0.00037 0.00059 -3.14109 0.00007 -3.14112 3.14054 -0.00066 -3.13570 0.00614 0.00705 -3.13429 3.14100 -0.00076 -0.00098 3.14044 -0.00007 -3.14155 -3.14143 0.00028 0.00011 3.14144 -3.14139 -0.00006 -0.00038 3.14147 3.14110 -0.00023 3.14155 -1.05126 1.05126 1.06680 -3.12601 -1.02348 -1.06720 1.02318 3.12571 0.00002 0.00011 0.00018 -0.00006 -0.00003 0.00000 0.00003 -0.00001 0.00001 -0.00006 -0.00001 -0.00002 -0.00007 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00002 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00009 0.00015 0.00019 -0.00007 -0.00002 0.00002 0.00002 -0.00005 -0.00003 -0.00002 0.00000 -0.00007 0.00007 0.00006 0.00001 0.00002 0.00000 0.00002 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00004 0.00004 -0.00014 -0.00009 -0.00002 0.00000 0.00007 -0.00007 0.00002 0.00000 -0.00001 0.00003 -0.00004 0.00001 -0.00002 0.00010 -0.00009 -0.00001 0.00003 -0.00001 -0.00006 0.00007 -0.00001 -0.00002 -0.00004 0.00006 0.00001 0.00005 -0.00007 0.00000 0.00005 -0.00005 0.00010 -0.00008 -0.00002 0.00002 -0.00006 -0.00009 0.00008 0.00005 -0.00001 -0.00012 0.00000 -0.00001 0.00003 0.00003 0.00006 0.00010 0.00008 0.00006 -0.00006 -0.00010 -0.00006 -0.00012 -0.00010 0.00000 0.00007 -0.00002 -0.00004 0.00005 -0.00034 -0.00036 -0.00038 0.00007 0.00007 -0.00008 -0.00011 0.00006 0.00007 0.00017 0.00017 -0.00015 0.00001 -0.00027 -0.00011 -0.00012 0.00000 0.00000 0.00012 -0.00011 -0.00010 -0.00012 -0.00011 0.00012 0.00005 -0.00004 -0.00010 -0.00102 -0.00092 -0.00086 -0.00076 -0.00001 0.00002 0.00005 0.00008 0.00000 -0.00003 -0.00012 -0.00015 0.00000 0.00004 -0.00001 0.00003 0.00006 0.00002 0.00009 0.00005 0.00005 0.00001 0.00008 0.00006 0.00002 0.00010 -0.00003 -0.00006 0.00001 0.00005 0.00030 0.00031 -0.00015 -0.00003 0.00002 0.00004 0.00001 0.00005 -0.00010 0.00000 0.00002 -0.00020 0.00001 -0.00002 0.00005 -0.00002 0.00001 0.00000 -0.00008 0.00000 -0.00001 -0.00009 -0.00002 0.00000 0.00002 -0.00005 -0.00004 0.00000 -0.00002 0.00000 0.00006 -0.00024 0.00005 -0.00003 0.00005 -0.00002 0.00000 0.00004 -0.00005 0.00002 0.00000 -0.00002 0.00003 0.00002 -0.00006 0.00013 -0.00006 -0.00007 -0.00002 0.00012 -0.00010 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00004 0.00002 -0.00027 0.00006 0.00021 -0.00006 -0.00013 -0.00002 0.00006 0.00011 0.00001 -0.00016 0.00000 0.00007 -0.00002 -0.00001 0.00011 -0.00012 0.00003 0.00000 0.00006 0.00001 0.00002 0.00005 0.00003 0.00060 0.00058 0.00051 -0.00004 -0.00011 -0.00111 -0.00113 -0.00117 -0.00022 -0.00017 0.00007 0.00009 0.00005 0.00001 -0.00013 -0.00018 0.00024 -0.00038 0.00044 -0.00018 0.00022 0.00009 0.00002 -0.00011 0.00001 0.00006 0.00006 0.00010 -0.00036 -0.00045 0.00024 0.00015 -0.00077 -0.00085 -0.00139 -0.00146 0.00022 0.00021 0.00031 0.00029 -0.00015 -0.00010 -0.00001 0.00004 0.00002 -0.00008 -0.00002 -0.00012 0.00002 0.00012 -0.00002 0.00008 0.00000 -0.00013 0.00007 0.00015 0.00003 0.00022 0.00000 -0.00012 0.00007 -0.00004 0.00045 0.00050 -0.00022 -0.00005 0.00004 0.00007 -0.00005 0.00002 -0.00012 0.00000 -0.00005 -0.00014 0.00007 -0.00001 0.00007 -0.00002 0.00003 0.00000 -0.00005 0.00001 -0.00001 -0.00010 -0.00002 -0.00001 0.00003 -0.00005 -0.00004 0.00002 0.00002 0.00004 -0.00009 -0.00033 0.00003 -0.00003 0.00013 -0.00009 0.00002 0.00004 -0.00006 0.00005 -0.00004 -0.00001 0.00002 0.00013 -0.00014 0.00011 -0.00003 -0.00008 -0.00008 0.00019 -0.00011 -0.00001 -0.00002 0.00003 0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00003 -0.00017 -0.00002 0.00019 -0.00004 -0.00018 -0.00011 0.00014 0.00016 0.00001 -0.00028 0.00001 0.00006 0.00001 0.00002 0.00018 -0.00002 0.00011 0.00006 -0.00001 -0.00010 -0.00004 -0.00008 -0.00007 0.00060 0.00065 0.00049 -0.00008 -0.00006 -0.00145 -0.00149 -0.00154 -0.00015 -0.00011 -0.00001 -0.00003 0.00011 0.00007 0.00004 0.00000 0.00009 -0.00037 0.00017 -0.00029 0.00010 0.00008 0.00002 0.00000 -0.00010 -0.00005 -0.00006 -0.00001 -0.00025 -0.00040 0.00019 0.00004 -0.00179 -0.00177 -0.00225 -0.00222 0.00022 0.00023 0.00036 0.00037 -0.00015 -0.00013 -0.00013 -0.00011 0.00002 -0.00004 -0.00004 -0.00010 0.00009 0.00015 0.00007 0.00013 0.00004 -0.00012 0.00015 0.00021 0.00005 0.00032 -0.00003 -0.00019 0.00008 2.62021 2.81645 2.64531 2.79857 2.37428 2.62866 2.52677 2.74741 2.75010 2.70719 2.70085 2.64021 2.83512 2.70718 2.06032 2.64472 2.06309 2.64042 2.06766 2.69788 2.07015 2.07044 2.88253 2.08902 2.08897 2.08877 2.08532 2.08540 2.07642 2.08428 2.08429 2.03816 2.01329 2.05414 2.03512 2.06538 2.18269 2.14797 2.04577 2.08944 2.08116 2.13116 2.07086 2.07961 2.11528 2.08830 2.10242 2.01238 2.16838 2.10549 2.07271 2.10498 2.10373 2.04972 2.12974 2.10823 2.08644 2.08851 2.09410 2.09657 2.09252 2.11938 1.94743 2.21638 1.85662 1.89515 1.89488 1.96649 1.96670 1.88185 1.91574 1.93582 1.93603 1.89194 1.89180 1.89134 1.82688 1.92436 1.92486 1.94145 1.94151 1.90404 0.00108 -3.14067 3.13861 -1.02383 1.01775 0.00101 -3.14032 -3.13800 1.05567 -1.04817 -0.00020 3.14158 -3.14105 0.00071 -0.00045 3.14095 3.14077 -0.00102 0.00062 -3.14026 -3.14057 0.00173 0.00086 -3.14098 -3.14114 0.00020 -3.14123 0.00032 0.00054 -3.14109 -0.00018 -3.14152 3.14073 -0.00061 -3.13750 0.00438 0.00480 -3.13651 3.14122 -0.00053 -0.00062 3.14081 -0.00022 3.14151 -3.14156 0.00017 0.00012 3.14139 -3.14143 -0.00016 -0.00029 -3.14156 3.14117 -0.00010 3.14159 -1.05138 1.05141 1.06701 -3.12596 -1.02316 -1.06723 1.02299 3.12579 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000024 0.007660 0.001169 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.695918e-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 R29 R30 R31 1 1 2 2 3 4 4 5 5 5 6 7 7 8 8 10 10 11 11 12 12 13 15 15 15 16 16 16 17 17 17 9 15 14 17 14 6 9 6 7 10 11 8 14 9 18 12 19 13 20 13 21 22 16 23 24 25 26 27 28 29 30 1.3866 1.4902 1.3996 1.4811 1.2564 1.391 1.3371 1.4539 1.4553 1.4326 1.4292 1.3972 1.5004 1.4325 1.0903 1.3995 1.0917 1.3972 1.0942 1.4277 1.0955 1.0956 1.5254 1.1055 1.1054 1.1053 1.1035 1.1036 1.0988 1.1029 1.1029 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 9 14 6 6 6 7 4 4 5 5 5 8 7 7 9 1 1 4 5 5 12 6 6 13 10 10 13 11 11 12 2 2 3 1 1 1 16 16 23 15 15 15 25 25 26 2 2 2 28 28 29 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 17 9 7 10 10 5 11 11 8 14 14 9 18 18 4 8 8 12 19 19 13 20 20 13 21 21 12 22 22 3 7 7 16 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 116.783 115.3719 117.6915 116.6057 118.3301 125.0642 123.0685 117.212 119.7196 119.2387 122.1089 118.6524 119.1516 121.1892 119.6592 120.4534 115.3025 124.2441 120.6402 118.7467 120.6131 120.5352 117.4418 122.0229 120.7924 119.5422 119.6655 119.9825 120.1235 119.894 121.4413 111.5805 126.9783 106.3785 108.5945 108.575 112.6632 112.6745 107.8217 109.7794 110.9139 110.9228 108.3996 108.3909 108.3559 104.6739 110.2515 110.283 111.2374 111.2457 109.0958 -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 = -0.0001|-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 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 15 15 9 9 9 17 17 14 14 14 9 9 6 6 7 7 10 10 6 6 10 10 6 6 7 7 4 4 5 5 5 5 14 14 5 5 8 8 7 7 18 18 5 5 19 19 6 6 20 20 10 10 21 21 1 1 1 23 23 23 24 24 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 9 9 15 15 15 14 14 17 17 17 6 6 9 9 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 14 14 14 14 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 4 8 16 23 24 3 7 28 29 30 5 11 1 8 4 11 4 11 8 14 8 14 12 19 12 19 13 20 13 20 9 18 9 18 2 3 2 3 1 4 1 4 13 21 13 21 12 22 12 22 11 22 11 22 25 26 27 25 26 27 25 26 0.0664 -179.943 179.7946 -58.6979 58.2845 0.0625 -179.924 -179.7111 60.5709 -59.9672 -0.003 180.0051 -179.9682 0.0422 -0.0324 179.9593 179.9503 -0.058 0.0303 -179.9027 -179.951 0.116 0.0432 -179.9698 -179.9757 0.0113 -179.9738 0.0211 0.034 -179.971 0.0042 -179.9729 179.9394 -0.0376 -179.6626 0.3519 0.4041 -179.5815 179.9663 -0.0436 -0.0563 179.9339 -0.0039 180.0027 -179.9906 0.016 0.0061 179.9911 -179.9886 -0.0036 -0.0217 -180.0068 179.9717 -0.0133 179.9974 -60.233 60.233 61.1232 -179.1072 -58.6411 -61.1458 58.6238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1439999999999 AuxInfo=1/0/N:16,17,15,12,13,10,11,8,5,7,6,9,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1/rA:30OOO1N2C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s1s4s8;s5;s6;s10;s11s12;s2s3s7;s1;s15;s2;s8;s10;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.863381 0.000000 5.919666 2.258143 0.000000 2.344460 4.952720 5.189125 0.000000 4.122933 3.629476 3.045985 2.469609 0.000000 3.594741 4.746190 4.448281 1.392852 1.428534 0.000000 3.596678 2.341485 2.448330 2.837662 1.438515 2.452142 0.000000 2.351921 2.696531 3.584788 2.464232 2.441408 2.801624 1.369894 0.000000 1.356625 4.111114 4.816138 1.337278 2.768593 2.332870 2.403342 1.443219 0.000000 5.548493 4.241513 2.944374 3.747179 1.427022 2.452915 2.530235 3.767784 4.192992 0.000000 4.762874 6.036540 5.431557 2.418729 2.476814 1.431324 3.771071 4.232889 3.630502 2.823382 0.000000 6.319987 5.598657 4.248661 4.199364 2.433141 2.807264 3.772410 4.873863 4.984821 1.373726 2.429710 0.000000 5.987694 6.375414 5.344418 3.674443 2.826268 2.424685 4.263141 5.062563 4.756722 2.431051 1.372384 1.424348 0.000000 4.826383 1.377986 1.208488 4.333378 2.539884 3.829427 1.495738 2.474606 3.786527 2.984272 5.016088 4.357708 5.214280 0.000000 1.480822 6.301684 7.221825 2.730515 5.030729 4.123358 4.826884 3.719971 2.424676 6.405144 4.956505 6.929252 6.301461 6.171364 0.000000 2.335607 7.030581 8.234568 4.193554 6.361331 5.579542 5.932178 4.667550 3.620736 7.769228 6.467040 8.384589 7.806720 7.132869 1.512778 0.000000 6.237022 1.453981 2.670071 6.396585 4.885780 6.108946 3.700403 4.125323 5.552047 5.226049 7.337857 6.574545 7.523467 2.407417 7.695410 8.325165 0.000000 2.551597 2.437286 3.873201 3.422574 3.454005 3.890739 2.170091 1.091483 2.195161 4.692735 5.321497 5.878976 6.142926 2.730753 4.030789 4.649985 3.730141 0.000000 6.183734 3.894364 2.207227 4.639050 2.178159 3.442936 2.769849 4.130368 4.857423 1.095516 3.918781 2.148733 3.429340 2.627539 7.191689 8.477451 4.621256 4.887831 0.000000 4.854036 6.901390 6.458556 2.611812 3.452026 2.171591 4.622687 4.839308 3.943585 3.913850 1.090721 3.433367 2.159124 5.963537 4.713587 6.212043 8.254860 5.895749 5.009219 0.000000 7.397926 6.267629 4.674031 5.287882 3.426083 3.896195 4.669106 5.856884 6.056469 2.143907 3.401692 1.089211 2.169974 5.012431 8.017252 9.473685 7.078909 6.821042 2.484835 4.318722 0.000000 6.902760 7.445838 6.333470 4.560532 3.916281 3.422638 5.353484 6.129818 5.730522 3.403963 2.144226 2.170594 1.090423 6.274768 7.062196 8.574943 8.564250 7.214893 4.310806 2.506926 2.473020 0.000000 2.100497 6.712869 7.326104 2.669719 5.009747 3.984402 4.992541 4.032732 2.690337 6.313135 4.651332 6.716257 5.993261 6.384229 1.103283 2.203295 8.118108 4.480834 7.155250 4.316425 7.786948 6.686602 0.000000 2.100468 6.534557 7.439842 2.670072 5.015839 3.987554 4.993213 4.030771 2.690285 6.325899 4.654247 6.728857 6.000827 6.384108 1.103277 2.203267 7.952121 4.470614 7.174890 4.314438 7.802914 6.693491 1.810773 0.000000 3.326454 8.097479 9.238398 4.877588 7.191838 6.267357 6.894807 5.678201 4.523885 8.570027 6.982942 9.065218 8.349931 8.152288 2.164939 1.096702 9.407705 5.727627 9.345361 6.568674 10.150075 9.023333 2.586662 2.587512 0.000000 2.577865 6.834850 8.289665 4.605818 6.600863 5.948174 6.034484 4.731225 3.872783 8.015865 6.923232 8.716990 8.230504 7.128843 2.171591 1.099107 8.065198 4.559671 8.656564 6.747497 9.799890 9.040943 3.114411 2.550609 1.775814 0.000000 2.576724 6.999334 8.189046 4.605246 6.595532 5.945682 6.032708 4.731453 3.871869 8.005296 6.921253 8.707052 8.224982 7.127479 2.171586 1.099106 8.222779 4.567661 8.639760 6.748981 9.787045 9.036012 2.551433 3.114328 1.775760 1.762558 0.000000 6.337937 1.999062 3.718146 6.820507 5.605140 6.709778 4.334697 4.476405 5.849705 6.093400 7.994972 7.436615 8.294977 3.256403 7.792276 8.254503 1.095418 3.876752 5.576683 8.846978 7.995221 9.347352 8.336627 8.044186 9.338243 7.864089 8.153270 0.000000 6.591074 2.091272 2.700772 6.787084 5.244183 6.491576 4.060833 4.486348 5.927236 5.535587 7.717496 6.886511 7.874695 2.712529 8.061160 8.660294 1.094463 4.054667 4.870818 8.646850 7.353890 8.912099 8.381231 8.439500 9.749422 8.488503 8.430250 1.816808 0.000000 6.934569 2.094717 2.632480 6.795947 5.010033 6.316770 4.051943 4.731441 6.114557 5.080235 7.417755 6.357315 7.425893 2.682119 8.352636 9.092480 1.094776 4.526035 4.339273 8.390819 6.724363 8.413628 8.762541 8.500614 10.156030 8.831060 9.075137 1.815912 1.801789 0.000000 0.5305922 0.3652067 0.2197169 -9.99562 -9.95233 -9.95053 -9.94609 -9.94052 -9.92433 -9.92275 -9.90760 -9.90398 -9.90290 -9.90261 -9.88782 -1.03857 -0.99441 -0.95551 -0.86841 -0.77981 -0.76083 -0.71293 -0.68584 -0.67271 -0.66939 -0.60882 -0.57724 -0.56573 -0.55267 -0.51518 -0.49093 -0.48195 -0.47158 -0.44384 -0.43689 -0.43414 -0.41954 -0.41308 -0.40647 -0.38921 -0.38730 -0.38400 -0.37384 -0.36389 -0.35484 -0.34258 -0.33880 -0.32146 -0.31679 -0.31086 -0.30837 -0.29580 -0.28162 -0.26839 -0.26614 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2.867830 1.455279 2.475231 0.000000 2.381733 2.686134 3.678820 2.448594 2.460934 2.790014 1.397165 0.000000 1.386575 4.118038 4.901486 1.337075 2.805878 2.334801 2.440118 1.432538 0.000000 5.620401 4.454585 2.919025 3.775859 1.432647 2.478544 2.562390 3.806155 4.234248 0.000000 4.771703 6.188293 5.448168 2.407456 2.493355 1.429232 3.792559 4.218941 3.624097 2.842376 0.000000 6.387205 5.847328 4.252742 4.226391 2.460629 2.836845 3.824815 4.918477 5.027399 1.399488 2.446277 0.000000 6.035804 6.596820 5.362419 3.695656 2.860508 2.454413 4.313071 5.090315 4.787621 2.458157 1.397230 1.427683 0.000000 4.872958 1.399569 1.256439 4.367012 2.586509 3.878344 1.500356 2.492672 3.809723 3.077379 5.076596 4.475879 5.316901 0.000000 1.490165 6.312943 7.345602 2.741507 5.085053 4.132389 4.890079 3.744781 2.450575 6.455667 4.940093 6.965450 6.317138 6.219888 0.000000 2.414425 7.110598 8.465214 4.237204 6.475945 5.625552 6.077602 4.787118 3.711443 7.879040 6.465253 8.462389 7.842266 7.269775 1.525419 0.000000 6.273839 1.481054 2.702724 6.480930 5.013034 6.233709 3.762837 4.166487 5.597674 5.421383 7.492810 6.813362 7.740751 2.434894 7.751986 8.463590 0.000000 2.582874 2.306614 3.964967 3.411203 3.463252 3.878737 2.172212 1.090278 2.187834 4.722861 5.306999 5.919697 6.168439 2.708545 4.068957 4.804104 3.696101 0.000000 6.266955 4.129627 2.165351 4.669442 2.179187 3.466128 2.803540 4.184724 4.905905 1.091748 3.934124 2.169469 3.450781 2.739655 7.253105 8.612067 4.838839 4.934895 0.000000 4.831072 7.029087 6.480819 2.583291 3.469064 2.163616 4.638212 4.807619 3.916408 3.936108 1.094156 3.453258 2.184202 6.012849 4.661587 6.153472 8.392282 5.863982 5.027823 0.000000 7.470876 6.529832 4.658616 5.321572 3.450343 3.932297 4.718133 5.905394 6.103670 2.161125 3.434195 1.095474 2.187804 5.131469 8.059865 9.557821 7.331606 6.864862 2.495622 4.358246 0.000000 6.935598 7.685006 6.363891 4.571751 3.956068 3.448603 5.408643 6.155521 5.752729 3.445058 2.165462 2.190409 1.095633 6.390283 7.054659 8.573809 8.804635 7.239265 4.349667 2.527356 2.515933 0.000000 2.119724 6.660339 7.494316 2.672952 5.058015 3.984077 5.052227 4.054758 2.714920 6.357073 4.619978 6.740735 5.993214 6.435263 1.105473 2.201928 8.111659 4.514789 7.213473 4.244924 7.819750 6.660158 0.000000 2.119449 6.656211 7.492209 2.667899 5.052512 3.978309 5.048080 4.051937 2.711659 6.350849 4.613988 6.734129 5.986845 6.431986 1.105440 2.202042 8.108585 4.513614 7.207348 4.239531 7.812896 6.653856 1.786643 0.000000 3.388317 8.173259 9.429192 4.867950 7.250326 6.249976 7.000966 5.767510 4.578992 8.614266 6.902366 9.062996 8.298856 8.260026 2.165582 1.105313 9.544952 5.868322 9.418458 6.425864 10.152002 8.925233 2.550526 2.550818 0.000000 2.667712 7.021490 8.518610 4.665910 6.743489 6.016419 6.213802 4.887229 3.983997 8.155133 6.941825 8.822746 8.289783 7.302781 2.178639 1.103530 8.312696 4.760161 8.822763 6.706018 9.911484 9.063088 3.115527 2.551354 1.791509 0.000000 2.667861 7.025189 8.520292 4.668810 6.747540 6.020224 6.217041 4.889424 3.986149 8.159913 6.945848 8.827764 8.294407 7.305492 2.178779 1.103568 8.315457 4.761078 8.827667 6.709517 9.916859 9.067766 2.551464 3.115705 1.791441 1.789600 0.000000 6.384548 2.055559 3.769770 6.968906 5.812738 6.914923 4.453695 4.546240 5.933809 6.377112 8.243832 7.776267 8.616783 3.314011 7.874103 8.396996 1.098785 3.835146 5.872214 9.076296 8.353282 9.697306 8.308507 8.303658 9.498221 8.166986 8.171662 0.000000 6.834710 2.130930 2.689209 6.874427 5.230282 6.512294 4.113263 4.673218 6.083362 5.468417 7.698090 6.822787 7.832809 2.729115 8.290106 9.055068 1.102943 4.311002 4.788035 8.636112 7.250045 8.867562 8.521252 8.705720 10.123087 9.013230 8.834648 1.817083 0.000000 6.843704 2.131321 2.680644 6.876397 5.224827 6.509724 4.111912 4.678508 6.088664 5.457051 7.693367 6.810862 7.824118 2.725205 8.298278 9.065181 1.102937 4.321038 4.772969 8.633134 7.235272 8.858175 8.714584 8.526498 10.132697 8.844119 9.025652 1.817168 1.796911 0.000000 0.5140011 0.3598748 0.2125369 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= 190 190 190 190 191 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7337 LenP2D= 24179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.53D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -782.321845292596 -782.301915786744 0.019929505853 -782.493102133234 -0.191186346490 -782.516796266516 -0.023694133281 -782.606835156943 -0.090038890428 -782.609829930712 -0.002994773769 -782.610337271383 -0.000507340671 -782.610450624664 -0.000113353281 -782.610456529833 -0.000005905169 -782.610366748625 0.000089781208 -782.610366674984 0.000000073641 -782.610367006233 -0.000000331249 -782.610367097177 -0.000000090943 -782.610367123179 -0.000000026002 -782.610367124078 -0.000000000899 -782.610367124177 -0.000000000098 -782.610367124185 -0.000000000009 -782.610367124 17 7.796229150207e+02 -4.119653259523e+03 1.411053526984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.53827475e-01 -4.26256474e-01 3.34763304e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007257255 -0.008168322 0.000409613 0.015935083 -0.006656631 0.008847032 -0.059187805 0.022754839 -0.031333710 0.000559729 0.000194704 0.000089248 -0.006352334 0.002423765 -0.003075502 0.014297730 0.003371840 0.000499104 -0.020004544 0.005144028 -0.002159781 0.020407419 -0.001451582 0.002067072 -0.017694977 0.002949759 -0.000991452 -0.009428579 -0.018068852 0.001143919 0.014937155 -0.012166350 0.001194449 -0.000453017 0.017147955 -0.000189502 -0.014187744 0.013074520 -0.001177055 0.053193508 -0.013451385 0.022892032 -0.002925157 -0.006089383 -0.000020479 0.009492218 -0.003112165 0.000502652 0.002029019 -0.005675494 0.003560516 -0.000954503 0.001104633 -0.000105161 0.001727731 0.001703312 -0.000324803 0.002442542 -0.000205943 0.000158282 -0.004040228 0.001323927 -0.000263657 0.001064023 0.003734781 -0.000077911 0.002416736 0.002664314 0.001280715 0.002474700 0.002656802 -0.001206716 0.005344916 0.002551987 0.000148190 -0.001406942 0.000369816 0.003761053 -0.001077844 0.000142435 -0.003886666 -0.004865315 -0.004796490 0.000755719 -0.004832160 -0.003389518 -0.003757212 -0.006168613 -0.000081303 0.001260011 0.059187805 0.011744686 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -782.620669103042 -782.620836203000 -0.000167099958 -782.620835291846 0.000000911154 -782.620836695412 -0.000001403566 -782.620804840115 0.000031855297 -782.620804245316 0.000000594799 -782.620805166038 -0.000000920722 -782.620805208571 -0.000000042533 -782.620805252135 -0.000000043563 -782.620805253359 -0.000000001225 -782.620805253490 -0.000000000131 -782.620805253486 0.000000000005 -782.620805253531 -0.000000000045 -782.620805254 13 7.788947669342e+02 -4.093587529736e+03 1.398508535165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 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 V V V V V V V V V V V V V V V V V V V V -18.814575 -18.796890 -18.769636 -14.002817 -10.040643 -9.997916 -9.956382 -9.950410 -9.950160 -9.948422 -9.930733 -9.926382 -9.912733 -9.909347 -9.906821 -9.904796 -9.891536 -1.016990 -0.981257 -0.937641 -0.869091 -0.775065 -0.756559 -0.707288 -0.681838 -0.672183 -0.664852 -0.609368 -0.575292 -0.565467 -0.551838 -0.514281 -0.488037 -0.478705 -0.469506 -0.441008 -0.432171 -0.427771 -0.417728 -0.411342 -0.402819 -0.388729 -0.385807 -0.380775 -0.368474 -0.363322 -0.352696 -0.344947 -0.336512 -0.322278 -0.316484 -0.310313 -0.309534 -0.293494 -0.278608 -0.266327 -0.265512 -0.239493 -0.219817 -0.218840 -0.204589 -0.109663 -0.049244 -0.043765 0.003362 0.036110 0.048151 0.060240 0.086600 0.092402 0.108156 0.113534 0.127048 0.130911 0.137846 0.147034 0.153682 0.158932 0.166408 0.167164 0.168010 0.176561 0.179483 0.192498 0.193468 0.197134 0.204582 0.218926 0.219184 0.221448 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22.044918 15.956088 15.955187 15.958480 15.959582 15.954047 15.953811 15.953409 15.952477 15.955754 15.955456 15.954074 15.953946 15.956457 2.483905 2.474381 2.820506 1.930223 1.628362 1.627548 1.581820 1.628596 1.716349 1.688828 1.638270 1.683274 1.556685 1.563696 1.676239 1.633696 1.504136 1.368658 1.748833 1.257951 1.139144 1.509058 1.425323 1.900268 1.377918 1.057689 1.418759 1.460018 1.376325 1.477892 1.271883 1.183433 1.570195 1.572700 1.956280 1.084298 2.131008 1.368259 1.828284 1.949251 2.368957 1.354124 2.009170 1.633054 1.816880 1.591183 1.678871 2.019181 2.062048 1.794268 2.215496 1.213116 1.235602 1.224581 1.166781 1.615191 1.977158 1.288605 1.238123 1.806798 1.467646 1.354406 1.084160 1.110768 1.538404 1.778333 1.747686 1.210270 1.638267 1.723263 1.182670 1.208179 1.543965 1.453716 1.609182 1.118648 1.394542 1.287854 2.152973 1.340774 1.575821 1.346773 1.494650 1.281262 1.909174 1.692811 1.276398 1.860353 2.010203 1.377854 2.423149 1.425151 1.686001 2.090797 2.151672 1.996433 1.704614 1.532444 2.138003 2.447799 1.492538 2.183261 1.437429 2.453231 2.631298 2.036273 1.554427 2.190772 2.429911 2.095174 1.568847 3.020871 1.986702 2.585269 2.442465 2.284399 3.212392 2.060021 2.418358 2.509136 2.683906 2.527163 2.211137 2.514427 2.309824 2.740028 2.517559 2.727441 2.741439 2.846167 2.496794 2.878761 2.867465 2.885612 2.799660 2.902772 2.907987 2.954355 2.844860 2.812058 2.507433 2.820460 2.669620 2.509280 2.616170 2.596930 2.779605 2.765605 2.793708 2.795440 2.969691 3.053742 2.758517 3.109139 2.722621 2.942905 2.966992 3.212599 3.838530 5.052750 5.326943 5.434098 57.412771 57.407019 57.407283 57.391020 57.405256 57.399747 57.403852 57.398389 57.387604 57.398913 57.402589 57.391697 57.379259 80.069602 105.848645 105.840112 105.841610 7.788947669342D+02 PT2174.100S 2017-12-14T15:59:38.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81458 -18.79689 -18.76964 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13236 0.85931 0.94795 0.90441 0.96570 1.17588 1.28352 0.14969 0.37358 0.46595 1.13239 0.85929 0.95034 0.89528 1.15036 1.00882 1.25732 0.36424 0.19400 0.47286 1.13253 0.85915 0.97410 0.86791 1.08482 1.27431 1.01764 0.23478 0.42554 0.38703 1.15967 0.83036 0.87796 0.75512 1.09687 0.97801 0.87576 0.20621 -0.04351 0.30461 1.17432 0.81378 0.74984 0.47463 0.92033 0.90051 0.78911 -0.16872 -0.13787 0.21489 1.17438 0.81381 0.76373 0.40850 0.86649 0.92687 0.78230 0.15614 -0.03238 0.21735 1.17436 0.81384 0.75326 0.46218 0.89869 0.91787 0.78355 -0.07605 -0.15734 0.23413 1.17434 0.81394 0.75121 0.59117 0.90352 0.96830 0.75313 0.03851 0.20681 0.21484 1.17439 0.81403 0.78320 0.27010 0.84803 0.88230 0.80444 0.03943 0.09247 0.19841 1.17437 0.81399 0.75307 0.57908 0.94997 0.92391 0.74283 0.17139 0.02736 0.22927 1.17439 0.81402 0.75427 0.54264 0.94844 0.90684 0.75837 0.10426 0.07671 0.23452 1.17441 0.81411 0.75359 0.54154 0.92677 0.92590 0.75269 0.08293 0.03664 0.24627 1.17443 0.81413 0.75644 0.54307 0.91407 0.94175 0.74564 -0.04418 0.13779 0.24336 1.17461 0.81378 0.80079 0.26669 0.90582 0.80466 0.73429 0.08302 0.05580 0.17068 1.17444 0.81420 0.75097 0.60097 0.71038 0.88766 0.97635 0.02512 0.08893 0.19708 1.17422 0.81434 0.72546 0.68575 0.88986 0.89570 0.93427 0.16148 0.16746 0.23245 1.17437 0.81431 0.75223 0.67131 0.78833 0.86039 0.97922 0.09996 0.15503 0.20272 0.50611 0.20034 0.50817 0.19401 0.51280 0.22776 0.51559 0.25423 0.51558 0.25292 0.51299 0.26228 0.51298 0.26221 0.50752 0.28302 0.50877 0.26187 0.50876 0.26188 0.51281 0.25201 0.50953 0.24659 0.50947 0.24649 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 30 O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.258361 -0.284924 -0.257797 -0.041047 0.269178 -0.077195 0.195518 -0.415761 0.093194 -0.365242 -0.314455 -0.254857 -0.226493 0.189864 -0.226088 -0.680990 -0.497879 0.293547 0.297821 0.259438 0.230181 0.231500 0.224727 0.224819 0.209467 0.229361 0.229368 0.235180 0.243880 0.244045 0.00000 3.03941651e-01 -4.08486501e-01 4.79354538e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7725 -1.0383 0.1218 1.2999 -89.0066 -83.4400 -100.8505 5.6139 -0.5175 -1.9093 2.0924 7.6590 -9.7514 5.6139 -0.5175 -1.9093 62.2147 -17.5280 -25.3447 -49.6549 -28.4695 -5.5654 1.3693 -17.2512 -10.4030 5.8988 -3488.9340 -2266.2702 -156.1057 61.8105 -7.0050 141.4238 80.2100 -12.8318 136.4456 -905.9808 -639.0750 -494.6490 25.2617 -16.8395 23.7682 0 -782.6208053 5.405E-9 4.965E-5 1.555639,5.6943158,-7.2499548,4.1737926,-0.3847564,-1.4195319 C01 [X(C13H13N1O3)] 0.3039417 -0.4084865 0.0479355 @ -0.000093171 -0.000079192 0.000007160 -0.000001391 -0.000229548 0.000045461 0.000016218 -0.000052841 0.000006874 -0.000019437 0.000018485 -0.000005004 -0.000031945 0.000079474 -0.000019496 0.000009917 -0.000001148 0.000007605 -0.000035000 -0.000050781 -0.000012638 -0.000039366 -0.000004133 0.000001360 0.000023615 -0.000004050 -0.000002763 0.000035469 -0.000098965 0.000026901 -0.000006873 -0.000006528 0.000002427 0.000037230 0.000040895 -0.000008916 -0.000042914 -0.000013825 -0.000005219 0.000013988 0.000269862 -0.000039318 0.000165111 0.000055960 0.000001210 -0.000046431 -0.000056015 0.000002143 0.000021353 0.000054350 -0.000022128 0.000009045 0.000005439 0.000013689 -0.000004798 0.000019725 -0.000009901 -0.000002786 0.000001177 -0.000003614 0.000000395 -0.000002546 -0.000003341 0.000001868 -0.000007091 0.000002925 -0.000017155 -0.000000390 0.000004831 -0.000012208 0.000002942 -0.000001720 -0.000001493 0.000019124 0.000000885 0.000004437 0.000020707 -0.000010749 0.000007221 0.000019187 0.000010320 0.000008526 0.000001391 0.000000404 -0.000002048 0.000003974 0.000007774 0.000002622 -0.000005641 0.000002839 218.1439999999999 AuxInfo=1/0/N:16,17,15,12,13,10,11,8,5,7,6,9,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1/rA:30OOO1N2C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s1s4s8;s5;s6;s10;s11s12;s2s3s7;s1;s15;s2;s8;s10;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000230785 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:16,17,15,12,13,10,11,8,5,7,6,9,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1/rA:30OOO1N2C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s1s4s8;s5;s6;s10;s11s12;s2s3s7;s1;s15;s2;s8;s10;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18438.inp" -scrdir="/scratch/" chk=000230785-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 000230785 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000281 0.000058 0.025520 0.005932 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.109493e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1133.5634153193 196 460 196 61 61 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 30 30 30 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 0 218.1439999999999 AuxInfo=1/0/N:16,17,15,12,13,10,11,8,5,7,6,9,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1/rA:30OOO1N2C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s1s4s8;s5;s6;s10;s11s12;s2s3s7;s1;s15;s2;s8;s10;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.848988 0.000000 6.054930 2.317748 0.000000 2.364248 5.015909 5.246677 0.000000 4.190756 3.768077 3.038290 2.501140 0.000000 3.620248 4.865900 4.477730 1.391010 1.453892 0.000000 3.666126 2.398863 2.469318 2.867831 1.455280 2.475231 0.000000 2.381734 2.686135 3.678820 2.448595 2.460934 2.790013 1.397165 0.000000 1.386576 4.118038 4.901486 1.337075 2.805878 2.334801 2.440119 1.432538 0.000000 5.620402 4.454586 2.919025 3.775859 1.432647 2.478544 2.562390 3.806154 4.234248 0.000000 4.771703 6.188294 5.448168 2.407456 2.493354 1.429232 3.792559 4.218941 3.624097 2.842376 0.000000 6.387206 5.847329 4.252743 4.226391 2.460628 2.836845 3.824816 4.918477 5.027399 1.399488 2.446277 0.000000 6.035804 6.596820 5.362419 3.695655 2.860507 2.454413 4.313071 5.090314 4.787621 2.458157 1.397229 1.427683 0.000000 4.872958 1.399570 1.256439 4.367012 2.586508 3.878344 1.500354 2.492671 3.809723 3.077379 5.076596 4.475879 5.316901 0.000000 1.490164 6.312943 7.345602 2.741507 5.085052 4.132389 4.890079 3.744781 2.450575 6.455667 4.940093 6.965450 6.317137 6.219887 0.000000 2.414425 7.110598 8.465214 4.237204 6.475945 5.625552 6.077603 4.787118 3.711443 7.879040 6.465253 8.462389 7.842266 7.269775 1.525419 0.000000 6.273840 1.481054 2.702724 6.480931 5.013034 6.233709 3.762836 4.166487 5.597675 5.421384 7.492810 6.813362 7.740751 2.434894 7.751985 8.463590 0.000000 2.582875 2.306615 3.964967 3.411204 3.463252 3.878737 2.172212 1.090279 2.187835 4.722862 5.306999 5.919698 6.168439 2.708545 4.068957 4.804103 3.696101 0.000000 6.266955 4.129627 2.165352 4.669442 2.179186 3.466128 2.803539 4.184723 4.905905 1.091749 3.934124 2.169470 3.450782 2.739654 7.253104 8.612067 4.838839 4.934895 0.000000 4.831073 7.029087 6.480819 2.583290 3.469063 2.163616 4.638213 4.807619 3.916409 3.936108 1.094156 3.453258 2.184201 6.012849 4.661587 6.153472 8.392282 5.863983 5.027823 0.000000 7.470876 6.529832 4.658616 5.321571 3.450342 3.932296 4.718133 5.905394 6.103669 2.161125 3.434194 1.095473 2.187804 5.131469 8.059864 9.557821 7.331606 6.864863 2.495622 4.358245 0.000000 6.935599 7.685006 6.363891 4.571751 3.956067 3.448603 5.408643 6.155521 5.752729 3.445057 2.165462 2.190408 1.095633 6.390282 7.054659 8.573809 8.804635 7.239266 4.349667 2.527355 2.515932 0.000000 2.119724 6.660339 7.494316 2.672952 5.058015 3.984077 5.052228 4.054758 2.714919 6.357073 4.619978 6.740734 5.993213 6.435262 1.105473 2.201928 8.111659 4.514789 7.213472 4.244924 7.819749 6.660158 0.000000 2.119448 6.656210 7.492209 2.667899 5.052512 3.978309 5.048080 4.051937 2.711658 6.350849 4.613988 6.734129 5.986845 6.431985 1.105440 2.202042 8.108585 4.513613 7.207348 4.239531 7.812896 6.653856 1.786642 0.000000 3.388317 8.173260 9.429192 4.867950 7.250326 6.249976 7.000967 5.767511 4.578992 8.614266 6.902366 9.062996 8.298856 8.260026 2.165583 1.105314 9.544953 5.868322 9.418458 6.425864 10.152002 8.925233 2.550526 2.550818 0.000000 2.667711 7.021490 8.518609 4.665910 6.743489 6.016418 6.213803 4.887230 3.983996 8.155133 6.941826 8.822745 8.289783 7.302781 2.178639 1.103530 8.312697 4.760161 8.822763 6.706018 9.911484 9.063088 3.115527 2.551353 1.791509 0.000000 2.667862 7.025190 8.520292 4.668810 6.747541 6.020224 6.217042 4.889425 3.986149 8.159913 6.945848 8.827764 8.294407 7.305492 2.178780 1.103567 8.315457 4.761078 8.827667 6.709517 9.916859 9.067766 2.551464 3.115705 1.791442 1.789601 0.000000 6.384548 2.055559 3.769770 6.968907 5.812738 6.914923 4.453695 4.546240 5.933810 6.377112 8.243832 7.776267 8.616783 3.314011 7.874102 8.396995 1.098785 3.835146 5.872214 9.076296 8.353282 9.697306 8.308507 8.303657 9.498222 8.166986 8.171662 0.000000 6.834710 2.130929 2.689209 6.874428 5.230283 6.512293 4.113263 4.673217 6.083362 5.468418 7.698090 6.822787 7.832809 2.729115 8.290106 9.055067 1.102942 4.311002 4.788035 8.636112 7.250045 8.867562 8.521251 8.705719 10.123087 9.013230 8.834648 1.817082 0.000000 6.843705 2.131321 2.680644 6.876397 5.224827 6.509724 4.111911 4.678508 6.088665 5.457052 7.693367 6.810862 7.824119 2.725206 8.298278 9.065181 1.102938 4.321039 4.772969 8.633134 7.235272 8.858175 8.714584 8.526498 10.132698 8.844119 9.025653 1.817168 1.796912 0.000000 C13H13NO3 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 0 218.1439999999999 AuxInfo=1/0/N:16,17,15,12,13,10,11,8,5,7,6,9,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1/rA:30OOO1N2C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s1s4s8;s5;s6;s10;s11s12;s2s3s7;s1;s15;s2;s8;s10;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5140010 0.3598748 0.2125369 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= 8256 NPrTT= 42591 LenC2= 7337 LenP2D= 24179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.53D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -782.338324169229 -782.421616316442 -0.083292147213 -782.457300215483 -0.035683899041 -782.102296668473 0.355003547010 -782.593951280176 -0.491654611703 -782.616200995799 -0.022249715623 -782.620437517607 -0.004236521808 -782.620749591566 -0.000312073959 -782.620781265349 -0.000031673783 -782.620787643017 -0.000006377668 -782.620787242089 0.000000400928 -782.620787328594 -0.000000086505 -782.620787435937 -0.000000107343 -782.620787524368 -0.000000088431 -782.620787544490 -0.000000020122 -782.620787544972 -0.000000000481 -782.620787545049 -0.000000000078 -782.620787545070 -0.000000000020 -782.620787545052 0.000000000017 -782.620787545 19 7.788948273454e+02 -4.093587632840e+03 1.398508602630e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202036. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.85D-15 1.08D-09 XBig12= 6.05D+02 1.63D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.85D-15 1.08D-09 XBig12= 2.52D+02 3.91D+00. 90 vectors produced by pass 2 Test12= 8.85D-15 1.08D-09 XBig12= 9.41D-01 9.61D-02. 90 vectors produced by pass 3 Test12= 8.85D-15 1.08D-09 XBig12= 3.45D-04 1.92D-03. 69 vectors produced by pass 4 Test12= 8.85D-15 1.08D-09 XBig12= 6.01D-08 2.15D-05. 15 vectors produced by pass 5 Test12= 8.85D-15 1.08D-09 XBig12= 5.46D-12 2.32D-07. 2 vectors produced by pass 6 Test12= 8.85D-15 1.08D-09 XBig12= 1.49D-15 4.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 446 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.325 16.983 218.137 -0.041 -0.023 75.817 414.175 65.036 452.591 -0.042 -0.019 116.685 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1683.300S Thu Jan 4 00:52:20 2018 -18.81457 -18.79689 -18.76964 -14.00282 -10.04065 -9.99791 -9.95638 -9.95041 -9.95016 -9.94842 -9.93073 -9.92639 -9.91273 -9.90934 -9.90682 -9.90479 -9.89154 -1.01699 -0.98126 -0.93764 -0.86909 -0.77506 -0.75656 -0.70729 -0.68184 -0.67218 -0.66485 -0.60937 -0.57529 -0.56547 -0.55184 -0.51428 -0.48804 -0.47870 -0.46950 -0.44101 -0.43217 -0.42777 -0.41773 -0.41134 -0.40282 -0.38873 -0.38581 -0.38077 -0.36847 -0.36332 -0.35270 -0.34495 -0.33651 -0.32228 -0.31648 -0.31031 -0.30953 -0.29349 -0.27861 -0.26633 -0.26551 -0.23949 -0.21982 -0.21884 -0.20459 -0.10966 -0.04924 -0.04376 0.00336 0.03612 0.04815 0.06024 0.08660 0.09240 0.10816 0.11354 0.12705 0.13091 0.13785 0.14704 0.15368 0.15893 0.16640 0.16717 0.16802 0.17656 0.17948 0.19250 0.19347 0.19713 0.20459 0.21893 0.21917 0.22146 0.23901 0.24267 0.24756 0.25241 0.27219 0.27258 0.27726 0.27749 0.28267 0.28776 0.29130 0.29734 0.29928 0.32543 0.33043 0.33726 0.34246 0.34962 0.35316 0.35574 0.35987 0.36346 0.37396 0.39259 0.40407 0.41339 0.42365 0.43171 0.43741 0.44188 0.45039 0.45468 0.46775 0.48894 0.49244 0.49781 0.51886 0.52298 0.55507 0.57552 0.58601 0.60686 0.62556 0.62734 0.67306 0.67857 0.69560 0.70459 0.71357 0.72388 0.76315 0.78377 0.80330 0.80725 0.82822 0.83918 0.85733 0.86695 0.88036 0.88891 0.92505 0.94274 0.95727 0.97261 0.98808 0.99571 1.01654 1.03982 1.04456 1.06360 1.07179 1.08355 1.09208 1.10251 1.12802 1.14755 1.15922 1.19030 1.23456 1.25496 1.26221 1.27957 1.36459 1.40139 1.46014 1.49399 1.67629 1.75487 1.79205 22.25506 22.46386 22.49299 22.50063 22.50579 22.57046 22.58017 22.61506 22.63017 22.68419 22.69847 22.74491 22.77793 31.55554 41.50160 41.54992 41.56325 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 30 O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.258348 -0.284950 -0.257781 -0.041122 0.269115 -0.077147 0.195558 -0.415694 0.093268 -0.365195 -0.314504 -0.254907 -0.226548 0.189859 -0.226130 -0.680952 -0.497811 0.293530 0.297832 0.259428 0.230201 0.231512 0.224725 0.224822 0.209467 0.229359 0.229362 0.235159 0.243865 0.244026 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 15 16 17 O O O N C C C C C C C C C C C C C -0.258348 -0.284950 -0.257781 -0.041122 0.269115 -0.077147 0.195558 -0.122164 0.093268 -0.067363 -0.055076 -0.024706 0.004964 0.189859 0.223418 -0.012765 0.225240 0.00000 -3.04933505e-01 -4.10565382e-01 -4.27254168e-03 2.12325158e+02 1.69831397e+01 2.18136989e+02 -4.14509703e-02 -2.29463912e-02 7.58174160e+01 -7.3281 -0.0002 0.0006 0.0008 2.2279 3.4992 20.4553 44.8532 76.8980 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4428 44.7470 76.8811 93.7583 96.3436 103.1532 136.4789 150.9043 169.5742 212.0948 251.6984 263.5014 293.1194 308.9045 311.5443 359.8771 373.8042 420.1075 489.1736 520.4833 531.1035 550.1386 590.7004 655.4470 672.8851 710.1237 729.8525 749.4622 784.0878 790.8004 801.0606 814.9030 857.4412 891.0211 900.4764 925.4279 979.1016 986.1719 998.7549 1004.7603 1027.5116 1034.0452 1105.4341 1113.2298 1115.0219 1136.1169 1146.8928 1148.4072 1180.9744 1186.4028 1245.4884 1252.3049 1288.8998 1307.9065 1346.7299 1370.3257 1386.4084 1398.7211 1415.2633 1424.6483 1451.9742 1453.2337 1462.6985 1463.2001 1472.7968 1487.1242 1504.6615 1545.5343 1581.8318 1618.8112 1621.6451 2994.5951 3005.2917 3005.3902 3062.6263 3091.7873 3105.2458 3107.2369 3132.7638 3150.5306 3150.6091 3168.7735 3186.4442 3206.7095 6.0771 3.1103 2.5571 2.2623 3.7257 1.2497 3.5078 3.9506 4.5832 2.7664 1.4506 5.3736 4.4066 3.8441 5.8752 5.8676 7.6888 3.6458 5.6190 4.2741 7.2932 4.6854 6.1053 6.8154 3.7796 5.8447 5.3786 5.3851 1.4837 3.4438 1.0995 6.5351 3.7137 1.5293 7.2341 1.4878 1.3547 4.9413 7.1168 1.3129 2.4218 2.3305 2.4989 2.2127 1.2620 1.4646 1.4130 1.7595 1.2622 2.0577 1.1335 1.8258 2.4880 3.0956 2.5646 2.3752 4.5387 1.3166 2.7304 1.2060 1.0495 3.0285 1.0405 1.0543 1.0710 1.0828 4.2025 7.5910 7.7823 6.2562 9.7160 1.0358 1.0350 1.0523 1.1064 1.0986 1.1022 1.1045 1.0863 1.1048 1.0914 1.0978 1.0954 1.0926 0.0015 0.0037 0.0089 0.0117 0.0204 0.0078 0.0385 0.0530 0.0777 0.0733 0.0541 0.2198 0.2231 0.2161 0.3360 0.4477 0.6330 0.3791 0.7922 0.6822 1.2121 0.8355 1.2551 1.7251 1.0083 1.7365 1.6881 1.7822 0.5374 1.2689 0.4157 2.5569 1.6086 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