Gaussian 09 GINC-KIMIK2065 CBGUSER 000191831 EM64L-G09RevD.01 19-Oct-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 228.12069999999989 0 1 AuxInfo=1/0/N:16,14,13,12,17,9,10,11,15,8,6,7,5,3,2,4,1/CRV:1.3,2.3,5.3,9.3,12.2,16.1/rA:31OOOO1NNN2NCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s6;s2s9;s1s5s9;s1s10;s3s12;s5;s4s5s7;s14;s7s8s16;s9;s10;s11;s12;s13;s13;s6;s6;s2;s14;s3;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18038.inp" -scrdir="/scratch/" chk=000191831.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 000191831 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 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 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 R32 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 16 16 11 12 10 26 13 28 15 11 14 15 9 24 25 15 17 17 30 31 10 11 18 12 19 20 13 21 22 23 16 27 17 29 1.4474 1.4444 1.4324 0.9782 1.4471 0.9784 1.2097 1.4801 1.38 1.4978 1.4739 1.0144 1.0195 1.3824 1.3573 1.3828 1.011 1.0025 1.5585 1.5642 1.1223 1.541 1.1105 1.1245 1.5341 1.1188 1.104 1.1079 1.3749 1.1039 1.439 1.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 A54 A55 11 10 13 11 11 14 9 9 24 15 17 17 30 6 6 6 10 10 11 2 2 2 9 9 12 1 1 1 5 5 9 1 1 1 10 10 13 3 3 3 12 12 22 5 5 16 4 4 5 14 14 17 7 7 8 1 2 3 5 5 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 26 28 14 15 15 24 25 25 17 30 31 31 10 11 18 11 18 18 9 12 19 12 19 19 5 9 20 9 20 20 10 13 21 13 21 21 12 22 23 22 23 23 16 27 27 5 7 7 17 29 29 8 16 16 112.0755 110.9326 109.7543 121.1361 117.956 120.8734 111.2512 111.4623 108.121 121.0709 119.5473 120.8643 117.3716 113.5426 112.6603 108.6099 104.5023 109.9567 107.3584 111.4277 104.3291 108.9464 105.9732 112.9875 112.8475 106.3611 107.8743 105.0848 116.9295 108.2442 111.5759 107.7812 108.4793 103.8617 113.7917 111.4339 110.9176 107.1362 109.0053 108.3959 111.4386 110.4141 110.3393 120.6207 117.7574 121.6182 116.1499 127.3603 116.4807 118.0932 121.0521 120.8469 116.3987 122.8188 120.766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 12 12 12 11 11 11 26 26 26 28 28 28 14 14 14 15 15 15 11 11 15 15 11 11 14 14 24 24 24 25 25 25 17 17 15 15 30 30 31 31 6 6 6 11 11 11 18 18 18 6 6 6 10 10 10 18 18 18 2 2 2 9 9 9 19 19 19 1 1 1 10 10 10 21 21 21 5 5 27 27 14 14 29 29 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 11 11 11 12 12 12 10 10 10 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 9 9 9 9 9 9 15 15 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 5 9 20 10 13 21 9 12 19 12 22 23 1 9 20 1 9 20 16 27 16 27 4 7 4 7 10 11 18 10 11 18 4 5 8 16 7 16 7 16 2 12 19 2 12 19 2 12 19 1 5 20 1 5 20 1 5 20 1 13 21 1 13 21 1 13 21 3 22 23 3 22 23 3 22 23 17 29 17 29 7 8 7 8 -127.1404 -0.9391 118.2108 -7.5789 116.0532 -125.8999 67.6498 -178.4364 -57.68 -171.0888 -50.376 69.754 49.1686 -71.3568 161.6487 -132.9478 106.5268 -20.4677 179.5311 -1.1562 1.7092 -178.978 1.2307 -179.7896 179.1201 -1.9002 74.3819 -167.0693 -48.271 -46.3805 72.1683 -169.0335 -179.2947 1.8576 176.8463 -1.6832 6.0059 -175.4323 168.648 -12.7901 -136.9202 110.1949 -13.8706 99.9337 -12.9512 -137.0166 -15.0132 -127.8981 108.0364 -114.8888 4.8334 130.1769 8.8274 128.5495 -106.1069 125.585 -114.6928 10.6507 -104.8686 134.7889 8.4718 12.8621 -107.4804 126.2025 137.015 16.6725 -109.6446 -87.5511 153.2929 30.2968 32.3978 -86.7582 150.2457 158.9857 39.8297 -83.1664 -1.3831 179.6311 179.3311 0.3453 1.3681 -177.099 -179.6439 1.889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7793 LenP2D= 26141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.63D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00382 0.00399 0.00640 0.00671 0.00811 0.00976 0.01011 0.01063 0.01572 0.01789 0.01856 0.01917 0.02006 0.02094 0.02248 0.02284 0.03480 0.03621 0.04380 0.04804 0.04868 0.05387 0.05575 0.05952 0.05979 0.06277 0.06674 0.07071 0.07639 0.08064 0.09009 0.10869 0.11081 0.13094 0.13605 0.15152 0.15399 0.15932 0.15958 0.16000 0.16007 0.16408 0.16470 0.16857 0.19692 0.19869 0.20954 0.22369 0.24401 0.24637 0.24847 0.25045 0.25653 0.25896 0.27412 0.27918 0.28910 0.31251 0.31449 0.31610 0.31918 0.32594 0.32862 0.33257 0.33684 0.35773 0.35843 0.36742 0.37227 0.38486 0.39123 0.40462 0.41483 0.44658 0.45484 0.45803 0.46793 0.47303 0.47969 0.48728 0.49602 0.50268 0.51510 0.52029 0.52726 0.87633 RFO step: Lambda=-6.65646533D-07. 1 2 3 0.00221368 0.00000616 0.00000000 0.00000606 0.00000325 0.00000325 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 R32 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 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.77977 2.80542 2.78036 1.87124 2.78717 1.86686 2.39284 2.77214 2.60040 2.77242 2.75051 1.92933 1.94204 2.61541 2.55638 2.60473 1.92509 1.91966 2.93717 2.98547 2.08601 2.93486 2.08981 2.08725 2.88222 2.09348 2.09815 2.09451 2.61657 2.06419 2.73164 2.06300 1.88754 1.90446 1.91965 2.12046 2.03438 2.12409 2.02324 2.00253 2.01837 2.10712 2.05349 2.12926 2.10025 1.91762 2.03112 1.91412 1.75435 1.95078 1.89174 1.95992 1.82928 1.94790 1.83372 1.91571 1.97367 1.88803 1.83292 1.94428 1.99310 1.88277 1.92322 1.86707 1.90046 1.89433 2.03240 1.87324 1.89250 1.90453 1.93175 1.92746 1.89595 1.89638 1.90714 2.10429 2.01911 2.15905 2.05841 2.18943 2.03533 2.03859 2.10783 2.13649 2.02955 2.15158 2.10206 -2.66038 -0.52540 1.55631 0.16847 2.37854 -1.84773 1.08063 3.06181 -1.07907 3.09652 -1.10116 1.01311 0.51799 -1.51569 2.62326 -2.72095 1.52855 -0.61568 3.11400 -0.06721 0.07477 -3.10644 -0.02582 3.12241 3.01821 -0.11675 3.05077 -1.25462 0.89997 -0.80786 1.16992 -2.95867 -3.05650 0.07790 3.13974 -0.00093 0.00785 -3.13464 3.12905 -0.01343 -2.70139 1.60334 -0.52384 1.43158 -0.54687 -2.67405 -0.57226 -2.55071 1.60529 -1.40910 0.65624 2.77833 0.66001 2.72535 -1.43575 2.70796 -1.50989 0.61220 -1.80859 2.34534 0.22165 0.26007 -1.86919 2.29030 2.34907 0.21981 -1.90388 -1.18828 2.98736 0.91430 0.92334 -1.18420 3.02592 3.03684 0.92930 -1.14376 0.00525 3.12227 -3.09342 0.02359 -0.04430 3.09826 3.12231 -0.01832 0.00002 0.00002 -0.00001 0.00002 -0.00005 0.00000 -0.00001 0.00007 -0.00003 -0.00005 -0.00013 0.00006 0.00002 -0.00004 0.00002 0.00001 -0.00002 -0.00004 0.00005 0.00017 0.00003 -0.00001 0.00005 -0.00003 -0.00008 0.00000 -0.00008 0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 -0.00003 0.00012 -0.00011 -0.00001 0.00013 0.00002 -0.00007 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00007 0.00000 -0.00005 0.00001 -0.00005 0.00003 -0.00005 0.00001 0.00003 -0.00004 0.00003 0.00000 -0.00002 0.00000 0.00007 -0.00005 0.00001 0.00001 -0.00001 -0.00002 0.00004 -0.00001 -0.00001 -0.00005 0.00001 0.00002 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00007 -0.00001 -0.00001 0.00000 0.00004 0.00001 -0.00003 -0.00001 -0.00001 0.00004 0.00006 0.00007 0.00000 -0.00002 -0.00004 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00003 -0.00006 0.00003 -0.00004 0.00005 -0.00002 -0.00003 -0.00004 0.00005 0.00004 0.00003 0.00006 -0.00003 0.00006 -0.00001 -0.00003 0.00003 -0.00005 0.00002 0.00001 0.00004 0.00001 -0.00005 -0.00002 -0.00005 0.00002 0.00005 0.00003 -0.00001 0.00002 0.00000 0.00001 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00004 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00002 0.00003 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00004 -0.00003 0.00004 -0.00003 -0.00013 -0.00005 0.00000 -0.00002 -0.00003 0.00001 -0.00001 0.00006 -0.00003 0.00000 0.00036 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00010 -0.00014 0.00001 -0.00006 -0.00004 0.00005 0.00002 0.00001 0.00006 -0.00001 -0.00003 0.00006 0.00001 0.00001 0.00022 -0.00012 0.00003 -0.00001 0.00002 0.00002 -0.00075 -0.00045 -0.00062 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00041 -0.00045 0.00013 -0.00002 -0.00003 0.00018 -0.00006 -0.00009 0.00008 -0.00006 -0.00004 -0.00004 0.00036 -0.00015 -0.00007 -0.00025 0.00016 0.00000 0.00009 -0.00009 0.00010 0.00005 -0.00017 -0.00004 0.00017 -0.00023 0.00011 -0.00008 0.00007 0.00000 0.00002 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00142 0.00152 0.00184 -0.00140 -0.00122 -0.00141 -0.00113 -0.00098 -0.00112 0.00247 0.00269 0.00274 -0.00029 -0.00067 -0.00064 0.00011 -0.00027 -0.00024 0.00025 0.00033 -0.00016 -0.00009 0.00003 -0.00013 0.00043 0.00027 0.00114 0.00157 0.00146 -0.00152 -0.00109 -0.00120 -0.00031 -0.00014 0.00025 -0.00009 -0.00024 0.00009 -0.00018 0.00014 0.00083 0.00077 0.00080 0.00027 0.00022 0.00024 0.00024 0.00019 0.00021 -0.00134 -0.00119 -0.00145 -0.00104 -0.00089 -0.00115 -0.00101 -0.00086 -0.00112 0.00048 0.00029 0.00040 0.00070 0.00051 0.00062 0.00066 0.00047 0.00058 0.00205 0.00180 0.00170 0.00219 0.00194 0.00184 0.00220 0.00195 0.00184 -0.00006 0.00007 -0.00014 -0.00002 0.00019 -0.00016 0.00006 -0.00028 0.00004 0.00012 -0.00002 0.00005 0.00018 0.00003 0.00013 0.00031 -0.00009 -0.00013 -0.00060 -0.00007 -0.00008 -0.00015 0.00007 0.00000 -0.00001 -0.00003 0.00021 0.00012 0.00008 -0.00003 0.00012 -0.00008 -0.00021 0.00000 -0.00019 0.00005 0.00007 -0.00006 -0.00005 -0.00005 0.00011 0.00006 -0.00020 0.00034 -0.00034 -0.00001 0.00089 0.00033 0.00051 -0.00004 -0.00001 -0.00002 0.00002 0.00016 -0.00001 0.00032 -0.00016 0.00000 -0.00036 0.00001 -0.00020 -0.00003 -0.00003 0.00003 0.00022 -0.00002 -0.00002 -0.00009 0.00001 0.00001 0.00011 -0.00010 0.00001 -0.00028 0.00033 0.00008 -0.00009 0.00006 -0.00001 -0.00009 -0.00003 -0.00007 0.00013 -0.00001 0.00002 -0.00002 -0.00009 -0.00002 0.00011 0.00000 -0.00003 0.00003 -0.00010 -0.00001 0.00011 0.00033 0.00032 0.00038 -0.00074 -0.00039 -0.00064 -0.00324 -0.00338 -0.00326 0.00646 0.00645 0.00655 -0.00154 -0.00150 -0.00165 -0.00166 -0.00162 -0.00177 -0.00014 -0.00044 0.00000 -0.00030 -0.00022 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0.00019 -0.00006 0.00033 -0.00025 -0.00006 -0.00024 0.00026 -0.00011 0.00011 -0.00036 0.00044 0.00013 -0.00025 0.00002 0.00016 -0.00032 0.00008 -0.00014 0.00021 -0.00001 0.00003 -0.00004 -0.00012 0.00002 0.00010 0.00000 -0.00003 0.00004 -0.00008 0.00000 0.00008 0.00175 0.00183 0.00222 -0.00214 -0.00160 -0.00205 -0.00437 -0.00436 -0.00438 0.00893 0.00914 0.00929 -0.00183 -0.00217 -0.00229 -0.00155 -0.00189 -0.00202 0.00011 -0.00011 -0.00016 -0.00039 -0.00019 0.00024 0.00011 0.00053 -0.00053 -0.00021 -0.00054 -0.00079 -0.00047 -0.00080 0.00036 -0.00011 0.00165 -0.00069 -0.00110 0.00116 -0.00164 0.00063 -0.00009 0.00010 -0.00014 -0.00062 -0.00042 -0.00066 -0.00015 0.00005 -0.00019 -0.00126 -0.00114 -0.00130 -0.00087 -0.00075 -0.00091 -0.00106 -0.00094 -0.00109 0.00145 0.00110 0.00103 0.00156 0.00121 0.00115 0.00167 0.00132 0.00126 0.00123 0.00097 0.00076 0.00148 0.00122 0.00101 0.00175 0.00149 0.00128 -0.00059 -0.00055 -0.00035 -0.00031 0.00105 -0.00138 0.00101 -0.00142 2.77968 2.80550 2.78034 1.87128 2.78732 1.86691 2.39297 2.77250 2.60028 2.77230 2.75026 1.92922 1.94193 2.61524 2.55645 2.60472 1.92507 1.91962 2.93728 2.98546 2.08610 2.93477 2.08989 2.08722 2.88204 2.09349 2.09802 2.09455 2.61661 2.06419 2.73160 2.06296 1.88787 1.90440 1.91947 2.12079 2.03406 2.12411 2.02335 2.00239 2.01823 2.10707 2.05348 2.12927 2.10024 1.91780 2.03152 1.91399 1.75431 1.95076 1.89135 1.96011 1.82901 1.94778 1.83377 1.91568 1.97385 1.88797 1.83325 1.94404 1.99304 1.88253 1.92348 1.86696 1.90057 1.89396 2.03284 1.87337 1.89225 1.90455 1.93191 1.92714 1.89603 1.89624 1.90734 2.10428 2.01915 2.15902 2.05828 2.18945 2.03543 2.03858 2.10780 2.13653 2.02947 2.15157 2.10214 -2.65863 -0.52356 1.55853 0.16633 2.37694 -1.84979 1.07626 3.05745 -1.08345 3.10545 -1.09202 1.02240 0.51616 -1.51786 2.62097 -2.72250 1.52666 -0.61769 3.11411 -0.06732 0.07460 -3.10683 -0.02601 3.12264 3.01831 -0.11622 3.05025 -1.25483 0.89943 -0.80865 1.16946 -2.95947 -3.05614 0.07780 3.14139 -0.00161 0.00675 -3.13347 3.12741 -0.01281 -2.70148 1.60344 -0.52398 1.43097 -0.54729 -2.67471 -0.57241 -2.55067 1.60510 -1.41036 0.65510 2.77704 0.65913 2.72459 -1.43666 2.70690 -1.51083 0.61111 -1.80714 2.34644 0.22268 0.26163 -1.86798 2.29145 2.35074 0.22113 -1.90262 -1.18705 2.98834 0.91507 0.92481 -1.18298 3.02693 3.03859 0.93079 -1.14248 0.00466 3.12171 -3.09378 0.02327 -0.04325 3.09687 3.12333 -0.01974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000039 0.009654 0.002215 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.542678e-06 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 R32 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 16 16 11 12 10 26 13 28 15 11 14 15 9 24 25 15 17 17 30 31 10 11 18 12 19 20 13 21 22 23 16 27 17 29 1.471 1.4846 1.4713 0.9902 1.4749 0.9879 1.2662 1.467 1.3761 1.4671 1.4555 1.021 1.0277 1.384 1.3528 1.3784 1.0187 1.0158 1.5543 1.5798 1.1039 1.5531 1.1059 1.1045 1.5252 1.1078 1.1103 1.1084 1.3846 1.0923 1.4455 1.0917 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 A52 A53 A54 A55 11 10 13 11 11 14 9 9 24 15 17 17 30 6 6 6 10 10 11 2 2 2 9 9 12 1 1 1 5 5 9 1 1 1 10 10 13 3 3 3 12 12 22 5 5 16 4 4 5 14 14 17 7 7 8 1 2 3 5 5 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 26 28 14 15 15 24 25 25 17 30 31 31 10 11 18 11 18 18 9 12 19 12 19 19 5 9 20 9 20 20 10 13 21 13 21 21 12 22 23 22 23 23 16 27 27 5 7 7 17 29 29 8 16 16 108.1483 109.1173 109.9876 121.4936 116.5616 121.7013 115.9228 114.7363 115.6442 120.729 117.6564 121.9979 120.3354 109.8717 116.3747 109.6709 100.5167 111.7712 108.3887 112.2952 104.81 111.6065 105.0642 109.7621 113.0827 108.1761 105.0183 111.3992 114.1961 107.875 110.1921 106.975 108.8882 108.5369 116.448 107.3289 108.4324 109.1216 110.6812 110.4352 108.6299 108.6547 109.271 120.5667 115.6867 123.7046 117.938 125.445 116.6157 116.8025 120.7699 122.4119 116.2846 123.2762 120.4391 -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 = 0.0001|-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 = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 12 12 12 11 11 11 26 26 26 28 28 28 14 14 14 15 15 15 11 11 15 15 11 11 14 14 24 24 24 25 25 25 17 17 15 15 30 30 31 31 6 6 6 11 11 11 18 18 18 6 6 6 10 10 10 18 18 18 2 2 2 9 9 9 19 19 19 1 1 1 10 10 10 21 21 21 5 5 27 27 14 14 29 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 11 11 11 12 12 12 10 10 10 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 9 9 9 9 9 9 15 15 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 5 9 20 10 13 21 9 12 19 12 22 23 1 9 20 1 9 20 16 27 16 27 4 7 4 7 10 11 18 10 11 18 4 5 8 16 7 16 7 16 2 12 19 2 12 19 2 12 19 1 5 20 1 5 20 1 5 20 1 13 21 1 13 21 1 13 21 3 22 23 3 22 23 3 22 23 17 29 17 29 7 8 7 -152.4284 -30.103 89.1703 9.6524 136.2805 -105.8673 61.9153 175.4289 -61.8263 177.4178 -63.0919 58.047 29.6786 -86.8427 150.3018 -155.8989 87.5797 -35.2757 178.4191 -3.8507 4.2838 -177.9859 -1.4795 178.9006 172.9304 -6.6894 174.7965 -71.8846 51.5643 -46.2872 67.0317 -169.5194 -175.1244 4.4634 179.894 -0.0531 0.4499 -179.6014 179.2816 -0.7698 -154.7783 91.8646 -30.0139 82.0237 -31.3334 -153.2119 -32.788 -146.1451 91.9763 -80.7355 37.5997 159.1868 37.8156 156.1508 -82.2621 155.1544 -86.5104 35.0767 -103.6244 134.378 12.6996 14.9006 -107.0969 131.2246 134.592 12.5944 -109.084 -68.0834 171.1634 52.3858 52.9034 -67.8498 173.3726 173.9984 53.2452 -65.5324 0.301 178.8926 -177.2402 1.3514 -2.5381 177.517 178.8954 -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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.12069999999989 AuxInfo=1/0/N:16,14,13,12,17,9,10,11,15,8,6,7,5,3,2,4,1/CRV:1.3,2.3,5.3,9.3,12.2,16.1/rA:31OOOO1NNN2NCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s6;s2s9;s1s5s9;s1s10;s3s12;s5;s4s5s7;s14;s7s8s16;s9;s10;s11;s12;s13;s13;s6;s6;s2;s14;s3;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.202659 0.000000 3.078186 4.013905 0.000000 3.883419 5.647217 6.002669 0.000000 2.343633 4.701375 3.822736 2.302976 0.000000 3.458511 3.656152 3.192475 4.131049 2.804895 0.000000 4.669923 7.035370 5.956139 2.324685 2.449697 4.596664 0.000000 6.230317 8.766767 6.673078 4.651784 4.139025 5.915002 2.328811 0.000000 2.435408 2.472266 3.272424 3.727934 2.595074 1.473856 4.781949 6.465055 0.000000 2.412508 1.432433 2.697236 5.062388 3.659154 2.536993 6.050855 7.573064 1.558540 0.000000 1.447377 3.299431 3.555228 2.733892 1.480130 2.528869 3.789639 5.617626 1.564156 2.469124 0.000000 1.444372 2.349264 2.399139 5.100482 3.449388 3.466133 5.882515 7.289984 2.474966 1.540970 2.398433 0.000000 2.417486 3.600485 1.447145 6.036309 3.993363 3.974679 6.282047 7.230073 3.490067 2.575906 3.428373 1.534078 0.000000 2.818889 5.300024 3.196055 3.557608 1.380017 3.063050 2.823126 3.683363 3.272464 4.028655 2.491502 3.649179 3.628591 0.000000 3.590356 5.770374 5.299458 1.209694 1.497769 3.745906 1.382449 3.616287 3.619489 4.910802 2.551985 4.816126 5.475034 2.503804 0.000000 4.123486 6.661636 4.240669 4.054716 2.393273 4.072484 2.455592 2.453297 4.531606 5.374332 3.755096 4.994151 4.797356 1.374920 2.850981 0.000000 4.877586 7.402039 5.536987 3.528019 2.756838 4.716064 1.357267 1.382830 5.133409 6.235083 4.236094 5.956038 6.016263 2.413389 2.385394 1.438984 0.000000 3.202027 2.499861 4.354291 3.697628 3.266701 2.118370 5.173350 7.061363 1.122286 2.209652 2.180268 3.289949 4.491059 4.187825 3.926097 5.371079 5.752585 0.000000 3.289671 2.077985 2.364766 5.902685 4.317338 2.617229 6.643705 7.932453 2.239212 1.110495 3.359520 2.221861 2.641745 4.408187 5.626095 5.670096 6.660069 2.909920 0.000000 2.051003 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-0.00243 0.00447 -0.00530 0.00509 0.00042 -0.00018 0.00133 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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|31 H 1S|2S 1.13233 0.85936 0.94287 0.90251 1.03118 1.20969 1.19873 0.21600 0.37035 0.38786 1.13229 0.85948 0.94219 0.90707 1.20916 1.10089 1.15327 0.42852 0.31064 0.39702 1.13228 0.85959 0.93631 0.91144 1.31429 1.10132 1.04944 0.52649 0.34875 0.30906 1.13241 0.85928 0.96878 0.83065 1.29620 1.07357 1.05558 0.41418 0.23076 0.36278 1.15928 0.83093 0.83152 0.72578 0.96188 0.98588 1.11263 0.13245 0.08258 0.37128 1.15934 0.83102 0.83969 0.78661 1.18934 0.98305 0.90323 0.51348 0.17178 0.15161 1.15963 0.83046 0.87597 0.71859 1.06305 0.96799 0.93507 0.23028 0.01022 0.27764 1.15908 0.83129 0.82330 0.73853 0.96790 1.00437 1.18125 0.20686 0.18950 0.51546 1.17440 0.81406 0.73320 0.57964 0.84864 0.91956 0.81574 0.07129 0.25600 0.04457 1.17445 0.81399 0.74814 0.56759 0.83596 0.81037 0.90812 0.10682 0.00145 0.19200 1.17449 0.81397 0.75170 0.56525 0.78246 0.86623 0.87074 -0.01031 0.12047 0.14002 1.17443 0.81395 0.75075 0.54223 0.76807 0.88443 0.91104 0.04369 0.00572 0.15389 1.17441 0.81416 0.74841 0.61728 0.94160 0.92666 0.72612 0.23444 0.14948 0.05152 1.17442 0.81409 0.77496 0.42327 0.99313 0.84141 0.74737 0.05099 0.02321 0.17542 1.17447 0.81428 0.79377 0.20359 0.84655 0.86790 0.80118 0.21832 0.06707 0.15424 1.17418 0.81426 0.73810 0.51098 0.89270 0.92046 0.87318 0.01316 0.19449 0.28668 1.17449 0.81421 0.78340 0.26853 0.87428 0.88658 0.76472 0.05088 0.03855 0.15293 0.50722 0.21576 0.51298 0.24084 0.50228 0.21240 0.50620 0.23401 0.51724 0.27207 0.51202 0.25270 0.51068 0.22708 0.50302 0.20571 0.49453 0.16863 0.50447 0.20234 0.49088 0.14546 0.51789 0.25749 0.49054 0.17654 0.50285 0.19207 4.5314 7.5307 -4.2764 9.7741 -82.7716 -89.0674 -101.0601 -14.9607 -4.4731 1.7875 8.1948 1.8990 -10.0937 -14.9607 -4.4731 1.7875 -76.0746 55.4814 20.8116 37.4336 77.6340 -36.9863 16.5925 1.8052 -18.6047 18.1381 -3072.7526 -968.2705 -491.6061 -167.8094 -67.6650 10.1308 34.4350 -127.8079 57.8827 -636.1736 -692.5803 -248.5288 45.8498 -34.8088 23.6677 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 0 228.12069999999989 AuxInfo=1/0/N:16,14,13,12,17,9,10,11,15,8,6,7,5,3,2,4,1/CRV:1.3,2.3,5.3,9.3,12.2,16.1/rA:31OOOO1NNN2NCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s6;s2s9;s1s5s9;s1s10;s3s12;s5;s4s5s7;s14;s7s8s16;s9;s10;s11;s12;s13;s13;s6;s6;s2;s14;s3;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.251555 0.000000 2.940827 4.341718 0.000000 4.106755 4.819183 6.269551 0.000000 2.379498 4.512414 4.339636 2.344455 0.000000 3.149928 3.727732 2.934092 4.133638 2.953266 0.000000 4.767669 6.587064 6.569862 2.356157 2.426360 4.733509 0.000000 6.253771 8.582958 7.550534 4.674817 4.115767 6.144004 2.319768 0.000000 2.421595 2.513102 3.367738 3.367767 2.558827 1.455505 4.579262 6.385782 0.000000 2.441762 1.471303 2.971237 4.635459 3.733810 2.464196 5.973447 7.742117 1.554286 0.000000 1.470993 3.072951 3.741542 2.723376 1.466951 2.580200 3.744845 5.580509 1.579843 2.409996 0.000000 1.484564 2.396852 2.444458 5.055214 3.624268 3.204997 6.040326 7.594253 2.466284 1.553061 2.393355 0.000000 2.448707 3.661848 1.474906 6.302561 4.518109 3.673990 6.915467 8.126645 3.503245 2.616916 3.590063 1.525205 0.000000 2.734013 5.428701 4.013219 3.601285 1.376073 3.240368 2.814556 3.679279 3.360794 4.391079 2.480846 4.000569 4.450311 0.000000 3.699921 5.224710 5.723420 1.266238 1.467101 3.817587 1.384016 3.607503 3.363714 4.710482 2.495808 4.871204 5.910464 2.483490 0.000000 4.093913 6.752886 5.159957 4.113731 2.397637 4.268020 2.462802 2.451178 4.572962 5.727041 3.751050 5.381306 5.737713 1.384627 2.853168 0.000000 4.912603 7.213756 6.342531 3.563772 2.738263 4.905776 1.352780 1.378364 5.045545 6.377884 4.203567 6.239829 6.844995 2.410759 2.378842 1.445524 0.000000 3.339072 2.630140 4.424694 2.985816 3.019028 2.102071 4.594897 6.593498 1.103870 2.215190 2.194249 3.384935 4.532107 4.048330 3.348541 5.115497 5.304056 0.000000 3.306960 2.141492 2.774915 5.497495 4.537205 2.521983 6.724364 8.369229 2.191145 1.105881 3.360841 2.231971 2.700989 5.018438 5.530511 6.305709 7.038627 2.769865 0.000000 2.137620 2.942953 4.700917 2.364652 2.089639 3.478821 3.916383 5.975868 2.218222 2.832386 1.104526 2.909370 4.312122 3.316558 2.576082 4.455063 4.639802 2.393221 3.894414 0.000000 2.115870 2.304423 3.394511 5.502804 4.335145 4.221641 6.690979 8.341878 3.270070 2.159676 3.021042 1.107822 2.149885 4.834594 5.469740 6.204621 6.986953 4.001937 2.867675 3.175888 0.000000 3.401817 3.736971 2.136536 7.123022 5.510124 4.324413 7.920394 9.201906 4.128874 2.924113 4.447660 2.154287 1.110296 5.528576 6.851765 6.823492 7.908985 5.053311 2.722639 5.057338 2.421121 0.000000 2.616542 4.459299 2.131983 6.696116 4.755088 4.485290 7.092229 8.126908 4.287025 3.542540 3.999046 2.153179 1.108366 4.511550 6.189065 5.718321 6.901252 5.338352 3.780142 4.676944 2.503210 1.809290 0.000000 3.774202 4.547925 3.735235 3.867637 2.875889 1.020955 4.163041 5.456687 2.111892 3.399827 2.969394 4.103118 4.584984 3.097281 3.456523 3.847955 4.313125 2.430091 3.510063 3.820474 5.110165 5.301264 5.302591 0.000000 3.006504 4.071549 2.017439 4.881881 3.268471 1.027685 5.211054 6.362004 2.103912 2.636081 2.921975 2.969062 3.019257 3.184933 4.387437 4.242005 5.148158 2.992370 2.543835 3.946247 4.063689 3.712571 3.783925 1.733970 0.000000 4.032799 0.990218 4.958454 4.839588 4.900755 3.854732 6.765410 8.838985 2.714058 2.024735 3.559145 3.276863 4.475349 5.905988 5.407693 7.165274 7.497605 2.452228 2.424160 3.367606 3.291305 4.505316 5.350152 4.574805 4.378024 0.000000 2.319503 5.236872 3.108862 4.435849 2.095183 3.148607 3.903954 4.621978 3.367521 4.066863 2.630475 3.426044 3.572174 1.092321 3.442364 2.188360 3.437417 4.273985 4.590087 3.601344 4.309202 4.667874 3.550960 3.278405 2.766774 5.827777 0.000000 3.801912 5.236895 0.987900 7.192389 5.173607 3.756446 7.319045 8.081751 4.335004 3.904260 4.688068 3.310265 2.036514 4.660662 6.572041 5.677397 6.953642 5.378409 3.577489 5.658331 4.151820 2.434908 2.399613 4.473919 2.768926 5.852677 3.677394 0.000000 4.736446 7.557926 5.364683 5.204789 3.389860 4.895807 3.449899 2.742058 5.383904 6.429976 4.636485 5.958324 6.059874 2.157687 3.944567 1.091693 2.230029 6.021431 6.910580 5.416659 6.809910 7.143038 5.929465 4.494729 4.680437 8.017341 2.549531 5.705983 0.000000 6.910010 9.020325 8.373054 4.727627 4.663176 6.736283 2.469889 1.018712 6.883407 8.293852 6.092558 8.249020 8.903064 4.468533 3.852860 3.360238 2.059415 6.943529 8.957010 6.345236 8.950686 9.963393 8.944835 6.002146 7.072057 9.202799 5.475834 8.957098 3.752854 0.000000 6.706341 9.233088 7.744965 5.598435 4.744926 6.614985 3.260636 1.015839 6.993422 8.291297 6.204173 8.037472 8.401481 4.041012 4.464843 2.676817 2.101359 7.308348 8.859665 6.701752 8.820433 9.488072 8.324494 5.942321 6.697902 9.540617 4.834194 8.166246 2.542979 1.764944 0.000000 0.9082110 0.2958626 0.2519495 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7758 LenP2D= 25862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.97D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -869.804458072344 -869.663161550988 0.141296521355 -870.033734885766 -0.370573334778 -870.061607676927 -0.027872791160 -870.146715063127 -0.085107386200 -870.154788906158 -0.008073843031 -870.155704489280 -0.000915583123 -870.155898133221 -0.000193643941 -870.155915394812 -0.000017261591 -870.156157137951 -0.000241743139 -870.156157268644 -0.000000130693 -870.156157617156 -0.000000348512 -870.156157817491 -0.000000200334 -870.156157860456 -0.000000042965 -870.156157861011 -0.000000000554 -870.156157861197 -0.000000000186 -870.156157861221 -0.000000000024 -870.156157861253 -0.000000000032 -870.156157861 18 8.668487174966e+02 -4.672180542501e+03 1.618014553974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.78280475e+00 2.96280111e+00 -1.68245865e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006934301 0.005443098 0.008672807 0.017698410 -0.013427698 0.018192472 -0.008643772 -0.000940877 -0.019765804 0.001912304 -0.072177016 0.022627179 -0.004761716 0.001243872 -0.008069813 -0.000761669 -0.003274018 0.004908533 -0.005407716 0.006934123 -0.003742831 0.006423416 -0.002551899 0.004947270 -0.006885036 -0.001716707 -0.012041381 0.004931767 0.003621778 0.004522606 -0.013707572 -0.010624355 0.016188828 0.012120400 0.012003082 0.010855723 0.007469898 0.000825992 0.009457395 0.008377161 -0.006965307 0.004932976 0.006999538 0.064988767 -0.018866337 -0.006737772 0.002390606 -0.001793751 -0.002777423 -0.014243163 0.002439168 -0.000202723 0.011460117 -0.000817169 -0.008375558 0.001008957 -0.000200052 -0.005870314 0.008157435 -0.015202411 0.002794470 0.002953133 -0.012377241 0.003680741 -0.000858823 0.004177850 0.003538138 -0.003029997 0.006135448 0.002323404 -0.008658348 -0.009697568 -0.002605051 0.009084337 0.001357162 0.002091528 -0.006929461 -0.006946111 -0.005023312 -0.004959083 0.000666874 -0.000388043 0.007723474 -0.004784031 0.001048789 0.007448253 -0.002690955 -0.002437128 -0.008446353 0.001443533 0.000109143 0.013516080 -0.004530371 0.072177016 0.012915003 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -870.183800819189 -870.183917158688 -0.000116339499 -870.183916545436 0.000000613252 -870.183918550191 -0.000002004755 -870.183906035739 0.000012514452 -870.183905713299 0.000000322440 -870.183906371070 -0.000000657771 -870.183906457849 -0.000000086779 -870.183906488578 -0.000000030729 -870.183906490703 -0.000000002125 -870.183906490833 -0.000000000130 -870.183906490799 0.000000000034 -870.183906490812 -0.000000000013 -870.183906491 13 8.663085788677e+02 -4.643547245391e+03 1.603936374358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 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 -18.788870 -18.774732 -18.770161 -18.714904 -14.051223 -14.022105 -13.977483 -13.968467 -10.007024 -9.992131 -9.980940 -9.968536 -9.964155 -9.962592 -9.957905 -9.938152 -9.911263 -0.969570 -0.951587 -0.943473 -0.932576 -0.883956 -0.863187 -0.806014 -0.797106 -0.721667 -0.707683 -0.671836 -0.630936 -0.596366 -0.585707 -0.550951 -0.534157 -0.509904 -0.495551 -0.482491 -0.473984 -0.466044 -0.449595 -0.443967 -0.432502 -0.422678 -0.405743 -0.399544 -0.388906 -0.384989 -0.378928 -0.364466 -0.356332 -0.336193 -0.328969 -0.320925 -0.311365 -0.302509 -0.294113 -0.283407 -0.248348 -0.232213 -0.225362 -0.211896 -0.207152 -0.196200 -0.194788 -0.174025 -0.059941 -0.019819 0.007537 0.032109 0.054028 0.058644 0.070746 0.077387 0.082357 0.097777 0.100254 0.110506 0.116026 0.123195 0.125774 0.135958 0.144223 0.148061 0.152769 0.158552 0.170320 0.179648 0.181826 0.189981 0.194398 0.211476 0.220826 0.228811 0.238285 0.253454 0.261934 0.271393 0.275463 0.284875 0.310828 0.312841 0.317826 0.329186 0.335346 0.340424 0.346434 0.353734 0.355198 0.363495 0.375672 0.386352 0.389933 0.393777 0.410836 0.414703 0.417070 0.423721 0.437173 0.449054 0.462484 0.480232 0.485567 0.491764 0.516727 0.525522 0.536516 0.544255 0.560009 0.570314 0.587052 0.616332 0.629019 0.654132 0.675225 0.689914 0.697753 0.703790 0.708900 0.724204 0.765662 0.789358 0.802538 0.813747 0.822295 0.837217 0.846514 0.855541 0.868069 0.870730 0.884874 0.899095 0.907978 0.940891 0.952598 0.970867 0.990024 0.998931 1.004271 1.020755 1.046401 1.056377 1.065398 1.089492 1.094018 1.112334 1.132372 1.148815 1.152864 1.173609 1.240432 1.248301 1.309354 1.351551 1.360088 1.417770 1.478318 1.513405 1.547178 1.648696 1.732731 1.743995 1.855159 22.331245 22.432975 22.452635 22.511513 22.521506 22.568368 22.617489 22.647823 22.691855 31.463833 31.497457 31.514926 31.561202 41.448686 41.522350 41.581013 41.585948 29.119361 29.116773 29.118032 29.117500 22.044310 22.045904 22.045239 22.048254 15.958742 15.958263 15.958909 15.959202 15.957695 15.958814 15.955631 15.958298 15.954319 2.223410 2.462592 2.397762 2.583030 2.121981 2.118327 1.875741 2.011617 1.714487 1.819950 1.772493 1.742805 1.675739 1.741004 1.642692 1.558747 1.463624 1.468640 1.416994 1.637885 1.631065 1.444078 1.321061 1.356300 1.512622 1.444186 1.380748 1.453234 1.691219 1.522175 1.570277 1.396966 2.353917 1.588580 1.507519 2.129242 2.122112 1.491991 2.111007 2.167894 2.209426 2.240522 1.821717 1.919356 2.171968 2.113663 1.756677 1.796391 1.976836 1.583505 1.562549 1.570367 1.813144 1.700119 1.549059 1.999249 1.384650 1.868408 1.392130 2.043488 1.809163 1.548796 1.620859 1.507394 1.651762 1.701644 1.686461 1.644117 1.590488 1.929288 1.835605 1.569658 1.695663 1.801987 1.643548 1.373216 1.784319 1.711120 1.796352 1.639631 2.020743 1.793682 1.724487 1.710996 1.708979 1.778506 1.744514 1.707358 2.220652 1.875619 1.885518 2.341906 2.095128 2.129744 2.104800 2.320309 2.069788 1.950421 2.223696 2.291406 2.181314 2.100802 2.487262 1.900595 2.259387 1.946250 2.063490 2.791063 2.316015 2.125777 2.574887 2.244909 2.167802 2.263205 2.412754 2.227743 2.411630 2.399113 2.300536 2.190629 2.478125 2.600092 2.657029 2.681345 2.766650 2.748898 2.759545 3.069630 2.860976 2.842637 2.677654 2.990044 2.928477 2.850358 2.941291 2.864905 2.857298 2.903696 2.975262 2.814090 2.862446 2.975046 3.029333 2.759364 2.763998 2.869335 2.549427 2.706065 2.882623 3.041022 2.937094 2.869826 2.982326 3.092024 3.342820 3.614839 3.144856 3.953899 3.563972 3.852650 4.582723 5.117984 5.075378 5.250545 57.403706 57.406136 57.406285 57.402999 57.401015 57.401691 57.388435 57.376934 57.392901 80.071103 80.074132 80.072352 80.071727 105.852468 105.846352 105.842599 105.844141 8.663085788677D+02 PT6898.800S 2017-10-19T18:51:02.000+02:00 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 31 O O O O N N N N C C C C C C C C C H H H H H H H H H H H H H H -0.250882 -0.440528 -0.488977 -0.224190 -0.194205 -0.529152 -0.068907 -0.617553 -0.257103 -0.158888 -0.075024 -0.048203 -0.384066 -0.018286 0.058635 -0.418193 0.191428 0.277017 0.246179 0.285320 0.259781 0.210692 0.235278 0.262237 0.291271 0.336848 0.293187 0.363658 0.224622 0.332920 0.305084 0.00000 -14.02211 -13.97748 -13.96847 -10.00702 -9.99213 -9.98094 -9.96854 -9.96416 -9.96259 -9.95791 -9.93815 -9.91126 -0.96957 -0.95159 -0.94347 -0.93258 -0.88396 -0.86319 -0.80601 -0.79711 -0.72167 -0.70768 -0.67184 -0.63094 -0.59637 -0.58571 -0.55095 -0.53416 -0.50990 -0.49555 -0.48249 -0.47398 -0.46604 -0.44960 -0.44397 -0.43250 -0.42268 -0.40574 -0.39954 -0.38891 -0.38499 -0.37893 -0.36447 -0.35633 -0.33619 -0.32897 -0.32092 -0.31137 -0.30251 -0.29411 -0.28341 -0.24835 -0.23221 -0.22536 -0.21190 -0.20715 -0.19620 -0.19479 -0.17402 -0.05994 -0.01982 0.00754 0.03211 0.05403 0.05864 0.07075 0.07739 0.08236 0.09778 0.10025 0.11051 0.11603 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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|31 H 1S|2S 1.13239 0.85932 0.94334 0.92942 0.96925 1.14188 1.29907 0.21140 0.35705 0.45016 1.13236 0.85943 0.94591 0.91926 1.31881 0.97965 1.13734 0.51861 0.22618 0.41465 1.13231 0.85958 0.93825 0.91590 1.26726 1.10798 1.07080 0.50498 0.34840 0.34476 1.13251 0.85920 0.97115 0.86053 1.27440 1.05047 1.05683 0.41491 0.25522 0.39433 1.15923 0.83097 0.83026 0.70973 0.97543 0.99079 1.11339 0.13843 0.05789 0.38987 1.15920 0.83124 0.82343 0.76363 1.07964 1.01494 1.01467 0.33657 0.25522 0.32543 1.15963 0.83046 0.87677 0.71777 1.02277 1.01025 0.93298 0.15481 0.05246 0.29430 1.15908 0.83132 0.82070 0.74225 0.96538 1.00146 1.18288 0.20395 0.20202 0.51669 1.17439 0.81408 0.73544 0.55554 0.85487 0.91597 0.81683 0.05774 0.27490 0.04899 1.17446 0.81402 0.74307 0.58568 0.89754 0.77100 0.87376 0.15758 0.01328 0.12707 1.17450 0.81397 0.75271 0.56917 0.76775 0.82960 0.91887 -0.02690 0.06164 0.14474 1.17445 0.81395 0.74796 0.55102 0.72106 0.89981 0.93204 0.01494 0.00644 0.15605 1.17442 0.81420 0.74503 0.63071 0.91807 0.91876 0.74726 0.18115 0.15803 0.07233 1.17443 0.81415 0.77339 0.44036 0.97752 0.85267 0.74790 0.05756 0.06608 0.18105 1.17449 0.81432 0.79089 0.21773 0.85071 0.84985 0.79547 0.21159 0.07691 0.18141 1.17421 0.81428 0.73791 0.51258 0.89123 0.91369 0.86649 0.02985 0.15023 0.28276 1.17448 0.81421 0.78285 0.27117 0.86306 0.90405 0.76330 0.01811 0.05275 0.17118 0.51417 0.19098 0.51339 0.23410 0.50933 0.21130 0.50997 0.23759 0.51219 0.28310 0.51236 0.26435 0.50084 0.21912 0.48372 0.17975 0.48681 0.16882 0.50688 0.19534 0.48599 0.14892 0.51155 0.26129 0.48553 0.17697 0.49413 0.19160 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 31 O O O O N N N N C C C C C C C C C H H H H H H H H H H H H H H -0.293269 -0.452206 -0.490225 -0.269546 -0.196002 -0.603966 -0.052201 -0.625722 -0.248741 -0.157462 -0.006040 -0.017721 -0.359945 -0.085097 0.036631 -0.373234 0.184844 0.294847 0.252509 0.279365 0.252440 0.204710 0.223291 0.280035 0.336536 0.344375 0.297778 0.365088 0.227162 0.337500 0.314268 0.00000 8.32031520e-01 2.86713425e+00 -1.01848584e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1148 7.2875 -2.5887 8.0176 -74.1867 -93.3898 -104.0972 -9.0899 4.3747 -1.2393 16.3712 -2.8320 -13.5393 -9.0899 4.3747 -1.2393 -92.3176 51.8796 50.7597 48.2663 86.3459 -22.1771 -13.9293 5.8407 -10.3415 10.4443 -3079.2192 -970.1305 -499.7245 -111.2689 -4.3369 -78.0552 32.0190 -102.2175 44.2721 -672.8279 -770.2784 -248.9734 -4.7853 -61.3897 24.6812 0 -870.1839065 3.498E-9 8.241E-5 12.1716172,-2.1054884,-10.0661287,-6.7580977,3.2525035,-0.921425 C01 [X(C9H14N4O4)] 0.8320315 2.8671343 -1.0184858 @ -0.000003573 0.000031841 0.000014430 0.000038844 0.000053149 0.000041130 -0.000107889 0.000007387 0.000078513 0.000016112 0.000008420 -0.000065236 -0.000054188 0.000073371 -0.000024539 -0.000047658 -0.000155541 0.000259672 0.000021783 -0.000051639 0.000036218 -0.000044709 0.000022214 0.000043802 0.000128982 0.000173475 -0.000428210 -0.000012013 -0.000022011 0.000115110 -0.000017584 -0.000140427 0.000123056 0.000070719 0.000017085 -0.000125903 0.000118675 -0.000064456 -0.000002116 -0.000029117 -0.000057887 -0.000016491 -0.000032310 0.000078358 0.000206587 -0.000009694 0.000046329 0.000036788 0.000059258 -0.000003754 -0.000225979 -0.000034146 -0.000043109 0.000077749 0.000026360 -0.000015828 -0.000044235 -0.000018021 0.000052768 0.000014005 -0.000031162 0.000014757 0.000020288 -0.000072600 0.000046632 -0.000015991 -0.000039938 0.000003342 0.000017528 -0.000018865 0.000029073 -0.000105622 0.000033093 0.000002649 -0.000050920 -0.000030234 -0.000021434 -0.000002941 -0.000019748 0.000007675 0.000014869 0.000084938 -0.000043254 -0.000043239 0.000003577 -0.000027271 0.000019902 0.000010858 0.000013839 0.000004788 0.000010249 -0.000035754 0.000026984 228.12069999999989 AuxInfo=1/0/N:16,14,13,12,17,9,10,11,15,8,6,7,5,3,2,4,1/CRV:1.3,2.3,5.3,9.3,12.2,16.1/rA:31OOOO1NNN2NCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s6;s2s9;s1s5s9;s1s10;s3s12;s5;s4s5s7;s14;s7s8s16;s9;s10;s11;s12;s13;s13;s6;s6;s2;s14;s3;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000191831 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H14N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.12069999999989 0 1 AuxInfo=1/0/N:16,14,13,12,17,9,10,11,15,8,6,7,5,3,2,4,1/CRV:1.3,2.3,5.3,9.3,12.2,16.1/rA:31OOOO1NNN2NCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s6;s2s9;s1s5s9;s1s10;s3s12;s5;s4s5s7;s14;s7s8s16;s9;s10;s11;s12;s13;s13;s6;s6;s2;s14;s3;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19364.inp" -scrdir="/scratch/" chk=000191831-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 000191831 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 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 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| 0.000431 0.000106 0.066975 0.020639 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.524825e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1303.1183526245 198 464 198 64 64 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 31 31 31 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 0 228.12069999999989 AuxInfo=1/0/N:16,14,13,12,17,9,10,11,15,8,6,7,5,3,2,4,1/CRV:1.3,2.3,5.3,9.3,12.2,16.1/rA:31OOOO1NNN2NCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s6;s2s9;s1s5s9;s1s10;s3s12;s5;s4s5s7;s14;s7s8s16;s9;s10;s11;s12;s13;s13;s6;s6;s2;s14;s3;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.251555 0.000000 2.940826 4.341718 0.000000 4.106756 4.819183 6.269551 0.000000 2.379498 4.512414 4.339636 2.344456 0.000000 3.149929 3.727733 2.934092 4.133638 2.953266 0.000000 4.767669 6.587064 6.569862 2.356158 2.426360 4.733509 0.000000 6.253771 8.582957 7.550534 4.674817 4.115767 6.144003 2.319767 0.000000 2.421595 2.513101 3.367738 3.367767 2.558827 1.455506 4.579263 6.385782 0.000000 2.441762 1.471302 2.971237 4.635459 3.733811 2.464197 5.973448 7.742117 1.554286 0.000000 1.470993 3.072950 3.741541 2.723377 1.466951 2.580200 3.744845 5.580508 1.579843 2.409996 0.000000 1.484563 2.396852 2.444457 5.055214 3.624267 3.204997 6.040326 7.594252 2.466284 1.553061 2.393354 0.000000 2.448707 3.661848 1.474905 6.302562 4.518110 3.673990 6.915467 8.126645 3.503245 2.616917 3.590063 1.525205 0.000000 2.734014 5.428702 4.013219 3.601285 1.376073 3.240368 2.814556 3.679278 3.360795 4.391080 2.480847 4.000569 4.450311 0.000000 3.699922 5.224710 5.723420 1.266239 1.467102 3.817587 1.384016 3.607502 3.363715 4.710482 2.495809 4.871204 5.910464 2.483491 0.000000 4.093913 6.752886 5.159957 4.113732 2.397637 4.268020 2.462802 2.451177 4.572962 5.727042 3.751051 5.381306 5.737713 1.384627 2.853168 0.000000 4.912604 7.213756 6.342532 3.563772 2.738263 4.905776 1.352779 1.378363 5.045545 6.377885 4.203567 6.239829 6.844995 2.410759 2.378842 1.445524 0.000000 3.339073 2.630140 4.424693 2.985816 3.019028 2.102071 4.594897 6.593498 1.103870 2.215190 2.194249 3.384935 4.532107 4.048330 3.348541 5.115497 5.304056 0.000000 3.306960 2.141492 2.774915 5.497496 4.537205 2.521983 6.724365 8.369228 2.191145 1.105881 3.360840 2.231971 2.700989 5.018438 5.530511 6.305709 7.038627 2.769865 0.000000 2.137621 2.942952 4.700917 2.364652 2.089639 3.478821 3.916383 5.975867 2.218222 2.832386 1.104526 2.909370 4.312123 3.316558 2.576082 4.455063 4.639802 2.393221 3.894415 0.000000 2.115870 2.304423 3.394511 5.502805 4.335145 4.221641 6.690980 8.341878 3.270071 2.159676 3.021042 1.107822 2.149886 4.834595 5.469741 6.204622 6.986953 4.001938 2.867675 3.175888 0.000000 3.401816 3.736971 2.136536 7.123022 5.510124 4.324413 7.920394 9.201906 4.128874 2.924113 4.447659 2.154286 1.110295 5.528576 6.851765 6.823492 7.908985 5.053310 2.722638 5.057338 2.421121 0.000000 2.616541 4.459299 2.131982 6.696117 4.755087 4.485290 7.092229 8.126907 4.287025 3.542539 3.999046 2.153178 1.108366 4.511550 6.189065 5.718322 6.901252 5.338351 3.780141 4.676945 2.503211 1.809290 0.000000 3.774203 4.547924 3.735235 3.867637 2.875890 1.020955 4.163042 5.456687 2.111893 3.399827 2.969394 4.103118 4.584985 3.097281 3.456524 3.847956 4.313126 2.430090 3.510062 3.820474 5.110166 5.301264 5.302591 0.000000 3.006504 4.071548 2.017439 4.881881 3.268471 1.027684 5.211054 6.362004 2.103912 2.636081 2.921975 2.969062 3.019257 3.184933 4.387437 4.242006 5.148159 2.992370 2.543834 3.946247 4.063689 3.712571 3.783924 1.733970 0.000000 4.032799 0.990219 4.958454 4.839588 4.900755 3.854732 6.765410 8.838984 2.714057 2.024735 3.559145 3.276864 4.475349 5.905988 5.407693 7.165275 7.497605 2.452227 2.424160 3.367607 3.291306 4.505316 5.350152 4.574804 4.378023 0.000000 2.319504 5.236872 3.108862 4.435849 2.095183 3.148607 3.903954 4.621977 3.367522 4.066864 2.630476 3.426044 3.572175 1.092321 3.442365 2.188360 3.437417 4.273985 4.590088 3.601345 4.309203 4.667874 3.550961 3.278406 2.766774 5.827778 0.000000 3.801912 5.236896 0.987901 7.192390 5.173607 3.756446 7.319046 8.081751 4.335005 3.904260 4.688068 3.310266 2.036514 4.660663 6.572042 5.677398 6.953643 5.378409 3.577489 5.658332 4.151821 2.434909 2.399613 4.473920 2.768927 5.852677 3.677394 0.000000 4.736446 7.557926 5.364683 5.204789 3.389859 4.895807 3.449898 2.742057 5.383905 6.429977 4.636485 5.958323 6.059874 2.157687 3.944567 1.091693 2.230029 6.021430 6.910579 5.416659 6.809911 7.143038 5.929466 4.494730 4.680437 8.017340 2.549530 5.705983 0.000000 6.910011 9.020325 8.373054 4.727627 4.663175 6.736282 2.469889 1.018712 6.883407 8.293852 6.092558 8.249020 8.903064 4.468532 3.852860 3.360237 2.059415 6.943529 8.957010 6.345236 8.950687 9.963393 8.944835 6.002147 7.072057 9.202799 5.475834 8.957098 3.752854 0.000000 6.706341 9.233087 7.744965 5.598436 4.744926 6.614984 3.260635 1.015840 6.993422 8.291298 6.204173 8.037471 8.401481 4.041012 4.464842 2.676816 2.101359 7.308348 8.859664 6.701751 8.820433 9.488072 8.324493 5.942321 6.697902 9.540616 4.834193 8.166245 2.542978 1.764944 0.000000 C9H14N4O4 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 0 228.12069999999989 AuxInfo=1/0/N:16,14,13,12,17,9,10,11,15,8,6,7,5,3,2,4,1/CRV:1.3,2.3,5.3,9.3,12.2,16.1/rA:31OOOO1NNN2NCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s6;s2s9;s1s5s9;s1s10;s3s12;s5;s4s5s7;s14;s7s8s16;s9;s10;s11;s12;s13;s13;s6;s6;s2;s14;s3;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9082110 0.2958626 0.2519495 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= 8515 NPrTT= 43764 LenC2= 7758 LenP2D= 25862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.97D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -869.835510828120 -869.908480334811 -0.072969506691 -869.968394528229 -0.059914193418 -867.327704617848 2.640689910381 -870.003613642579 -2.675909024731 -870.110826174774 -0.107212532195 -870.152207979857 -0.041381805083 -870.180770301213 -0.028562321356 -870.183489456892 -0.002719155679 -870.183849691275 -0.000360234383 -870.183884729229 -0.000035037953 -870.183930753875 -0.000046024647 -870.183930976032 -0.000000222157 -870.183931211298 -0.000000235266 -870.183931343622 -0.000000132324 -870.183931405100 -0.000000061477 -870.183931406255 -0.000000001155 -870.183931406545 -0.000000000290 -870.183931406581 -0.000000000036 -870.183931406602 -0.000000000020 -870.183931407 20 8.663084491437e+02 -4.643546971985e+03 1.603936238811e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023967. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.93D-15 1.04D-09 XBig12= 3.48D+02 1.03D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.93D-15 1.04D-09 XBig12= 1.11D+02 1.80D+00. 93 vectors produced by pass 2 Test12= 8.93D-15 1.04D-09 XBig12= 5.00D-01 7.72D-02. 93 vectors produced by pass 3 Test12= 8.93D-15 1.04D-09 XBig12= 2.27D-04 1.23D-03. 74 vectors produced by pass 4 Test12= 8.93D-15 1.04D-09 XBig12= 3.87D-08 1.84D-05. 4 vectors produced by pass 5 Test12= 8.93D-15 1.04D-09 XBig12= 3.15D-12 2.37D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.04D-09 XBig12= 7.56D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 452 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.598 14.547 145.383 -5.741 0.726 88.874 319.247 48.433 299.173 -15.257 -0.767 147.348 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1881.200S 2017-10-19T18:58:59.000+02:00 -18.78887 -18.77474 -18.77017 -18.71490 -14.05122 -14.02210 -13.97748 -13.96848 -10.00702 -9.99213 -9.98094 -9.96853 -9.96416 -9.96259 -9.95790 -9.93816 -9.91127 -0.96957 -0.95159 -0.94347 -0.93258 -0.88396 -0.86318 -0.80601 -0.79710 -0.72167 -0.70768 -0.67183 -0.63093 -0.59636 -0.58570 -0.55095 -0.53416 -0.50990 -0.49555 -0.48249 -0.47398 -0.46604 -0.44960 -0.44397 -0.43251 -0.42268 -0.40575 -0.39954 -0.38891 -0.38499 -0.37893 -0.36447 -0.35634 -0.33619 -0.32897 -0.32092 -0.31137 -0.30251 -0.29411 -0.28341 -0.24835 -0.23222 -0.22537 -0.21190 -0.20715 -0.19620 -0.19479 -0.17403 -0.05994 -0.01982 0.00754 0.03210 0.05402 0.05864 0.07075 0.07738 0.08235 0.09778 0.10026 0.11050 0.11602 0.12319 0.12576 0.13596 0.14423 0.14806 0.15277 0.15855 0.17031 0.17964 0.18183 0.18998 0.19438 0.21147 0.22083 0.22882 0.23824 0.25345 0.26202 0.27139 0.27540 0.28488 0.31082 0.31281 0.31781 0.32919 0.33533 0.34043 0.34642 0.35372 0.35519 0.36351 0.37565 0.38633 0.38991 0.39376 0.41082 0.41466 0.41705 0.42371 0.43717 0.44905 0.46244 0.48024 0.48557 0.49174 0.51674 0.52551 0.53651 0.54427 0.55998 0.57032 0.58704 0.61630 0.62902 0.65415 0.67520 0.68992 0.69774 0.70378 0.70891 0.72420 0.76565 0.78933 0.80253 0.81375 0.82229 0.83721 0.84651 0.85555 0.86807 0.87072 0.88487 0.89908 0.90798 0.94091 0.95261 0.97085 0.99001 0.99895 1.00425 1.02074 1.04639 1.05639 1.06539 1.08948 1.09401 1.11233 1.13236 1.14880 1.15283 1.17361 1.24043 1.24827 1.30933 1.35153 1.36009 1.41774 1.47837 1.51343 1.54714 1.64871 1.73273 1.74399 1.85516 22.33124 22.43298 22.45264 22.51151 22.52151 22.56837 22.61749 22.64782 22.69185 31.46383 31.49746 31.51492 31.56120 41.44868 41.52233 41.58100 41.58595 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 31 O O O O N N N N C C C C C C C C C H H H H H H H H H H H H H H -0.293169 -0.452164 -0.490238 -0.269512 -0.195844 -0.603955 -0.052200 -0.625756 -0.248567 -0.157516 -0.006398 -0.017922 -0.359685 -0.085143 0.036528 -0.373291 0.184916 0.294790 0.252496 0.279434 0.252453 0.204692 0.223202 0.280056 0.336530 0.344381 0.297818 0.365081 0.227208 0.337500 0.314274 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 O N N N N C C C C C C C C C -0.293169 -0.107783 -0.125157 -0.269512 -0.195844 0.012631 -0.052200 0.026019 0.046223 0.094980 0.273036 0.234531 0.068209 0.212675 0.036528 -0.146083 0.184916 0.00000 7.90326652e-01 -3.01237946e+00 5.00580545e-01 1.93597873e+02 1.45468403e+01 1.45383067e+02 -5.74060203e+00 7.26337026e-01 8.88738406e+01 -7.8517 0.0010 0.0010 0.0011 6.1038 14.3526 31.4078 34.7694 55.2694 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.3070 34.6941 55.1720 93.8559 122.5942 131.7218 179.3170 202.2104 202.5618 215.9486 249.7756 275.1768 302.8070 324.2000 334.9109 348.7401 360.0307 393.5873 416.8876 418.7385 454.7623 475.1959 543.2519 558.7551 576.4169 579.3762 616.2296 622.4738 692.8923 698.0697 733.2345 739.9853 767.7528 773.0903 801.6843 838.9126 866.3737 888.8219 924.0435 945.2362 950.2010 965.5977 975.1258 1015.3660 1035.6185 1061.1328 1073.3981 1090.5114 1111.5261 1161.9225 1180.0610 1188.2514 1196.0473 1210.5715 1213.4181 1230.9712 1260.3295 1274.8222 1296.9098 1302.1043 1323.8567 1330.4440 1362.6904 1384.1863 1398.0116 1405.2211 1463.9059 1471.6957 1505.5085 1587.2398 1626.0468 1637.8542 1642.3218 2963.4816 3008.4145 3023.4176 3028.3088 3038.6828 3050.3304 3169.7396 3191.4134 3423.3654 3543.0600 3572.4285 3595.4274 3600.7176 3701.7970 6.1399 5.7566 5.3271 4.6098 4.6342 5.2869 5.7769 4.6498 2.1618 1.8391 4.1807 3.7204 4.3493 3.3905 3.8519 2.8182 1.3747 1.2118 1.3865 2.0148 3.9044 4.3331 5.0615 1.2528 5.4441 5.5114 1.6247 2.8454 2.9975 6.1277 7.2594 5.2252 1.9654 5.0929 4.6122 4.2415 2.8692 3.5467 3.3708 2.8690 1.4801 2.6574 3.9320 2.1510 4.1803 2.5756 2.0066 1.7735 1.6972 1.4173 2.2450 1.1389 1.4385 2.8203 1.2147 1.3018 1.3640 1.6203 1.4650 1.4003 1.3679 1.5665 1.5530 1.9117 1.6325 1.3833 1.0759 4.7849 4.5621 2.4721 1.9475 3.0449 1.3991 1.0572 1.0844 1.0956 1.0971 1.0856 1.0875 1.0890 1.1000 1.0507 1.0451 1.0661 1.0670 1.0948 1.1045 0.0035 0.0041 0.0096 0.0239 0.0410 0.0540 0.1094 0.1120 0.0523 0.0505 0.1537 0.1660 0.2350 0.2100 0.2546 0.2019 0.1050 0.1106 0.1420 0.2081 0.4757 0.5765 0.8801 0.2304 1.0657 1.0900 0.3635 0.6496 0.8479 1.7593 2.2995 1.6858 0.6826 1.7934 1.7465 1.7587 1.2689 1.6508 1.6958 1.5103 0.7874 1.4598 2.2028 1.3066 2.6416 1.7087 1.3622 1.2427 1.2354 1.1274 1.8419 0.9475 1.2124 2.4351 1.0537 1.1622 1.2765 1.5515 1.4518 1.3988 1.4125 1.6337 1.6991 2.1581 1.8798 1.6094 1.3585 6.1061 6.0923 3.6695 3.0339 4.8125 2.2234 5.4701 5.7825 5.9005 5.9279 5.9058 5.9620 6.4466 6.6013 7.2550 7.7296 8.0163 8.1264 8.3630 8.9176 7.1727 0.9298 1.7980 2.1270 3.0031 1.7054 13.3469 9.0341 65.9516 64.0546 10.8438 4.8832 2.0185 5.8777 18.3156 32.6289 120.9162 83.3546 55.4227 151.6734 1.4382 23.2416 2.7447 104.0056 29.8387 3.6214 269.3332 70.2374 1.0778 49.7649 6.5695 4.5496 72.2403 13.5321 9.2364 31.1462 30.6159 9.9437 10.4175 67.6289 1.1084 54.0194 25.5532 31.6914 28.0070 65.5762 76.5805 55.4912 5.8519 18.8035 23.8898 75.7101 6.9665 7.9854 3.2395 20.0572 59.2861 23.8683 27.1273 5.5443 4.1082 15.5933 24.4324 44.8201 3.3838 2.4187 7.9596 158.7964 143.1132 129.3932 298.5935 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