Gaussian 09 GINC-KIMIK2077 CBGUSER 000265004 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 236.18729999999988 0 1 AuxInfo=1/0/N:9,15,14,19,18,13,12,17,16,6,5,11,10,8,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2,19.2/rA:33N2N2N2N2CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2s7;s5;s3s7;s4s8;s10;s11;s12;s13;s3;s4;s14s16;s15s17;s5;s6;s6;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27913.inp" -scrdir="/scratch/" chk=000265004.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 000265004 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 14 14 14 14 12 12 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 1 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 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 2 2 2 2 0 0 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 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 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 R33 R34 R35 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 5 7 6 8 10 16 11 17 6 9 20 21 22 8 10 11 23 24 25 12 13 14 26 15 27 18 28 19 29 18 30 19 31 32 33 1.4809 1.2904 1.4699 1.2917 1.3632 1.3569 1.3633 1.3569 1.5552 1.5304 1.1266 1.1167 1.1148 1.5095 1.4912 1.4904 1.0943 1.0975 1.0999 1.4066 1.4067 1.3976 1.0889 1.3976 1.0889 1.3976 1.09 1.3976 1.09 1.4055 1.0961 1.4055 1.0961 1.0867 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 5 6 10 11 1 1 1 6 6 9 2 2 2 5 5 21 1 1 8 2 2 7 5 5 5 23 23 24 3 3 7 4 4 8 10 10 14 11 11 15 12 12 18 13 13 19 3 3 18 4 4 19 14 14 16 15 15 17 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 8 16 17 6 9 20 9 20 20 5 21 22 21 22 22 8 10 10 7 11 11 23 24 25 24 25 25 7 12 12 8 13 13 14 26 26 15 27 27 18 28 28 19 29 29 18 30 30 19 31 31 16 32 32 17 33 33 120.2576 119.6627 117.7007 117.7029 114.1068 107.8429 106.0549 110.6344 108.8767 109.1451 115.8558 107.34 106.6822 110.9751 109.8074 105.6064 121.9002 119.1121 118.9783 121.8585 119.0451 119.0853 111.4778 111.9085 110.691 108.3108 107.9584 106.2707 115.9005 123.0414 121.058 115.875 123.0375 121.0874 118.2454 120.3257 121.429 118.2448 120.3238 121.4314 119.5273 120.106 120.3667 119.5298 120.1036 120.3665 122.8049 115.823 121.3721 122.8026 115.8253 121.3721 118.6799 120.8784 120.4417 118.6819 120.8783 120.4398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 8 8 8 6 6 16 16 10 10 17 17 11 11 1 1 1 9 9 9 20 20 20 1 1 1 6 6 6 20 20 20 1 1 10 10 1 1 8 8 2 2 7 7 3 3 7 7 4 4 8 8 10 10 26 26 11 11 27 27 12 12 28 28 13 13 29 29 3 3 30 30 4 4 31 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 7 7 6 6 6 8 8 10 10 16 16 11 11 17 17 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 6 9 20 8 10 5 21 22 7 11 7 12 18 30 8 13 19 31 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 2 11 2 11 3 12 3 12 4 13 4 13 14 26 14 26 15 27 15 27 18 28 18 28 19 29 19 29 16 32 16 32 17 33 17 33 14 32 14 32 15 33 15 33 19.6129 142.9538 -100.2286 -0.2293 -179.1062 19.8765 -104.7367 142.4465 -0.0559 -178.8302 -179.7758 0.0869 -0.2248 179.7491 -179.8182 0.0922 -0.2155 179.7511 -29.1982 93.5185 -150.1021 -151.0142 -28.2975 88.0819 89.0442 -148.2391 -31.8598 175.421 -63.1035 55.2365 -59.1494 62.3261 -179.3339 60.6311 -177.8933 -59.5534 -11.2296 167.5441 167.6487 -13.5776 119.5964 -60.2692 -59.3136 120.8208 119.2684 -60.6439 -59.5403 120.5474 0.1309 -179.8566 179.9867 -0.0008 0.1163 -179.9073 -179.9779 -0.0014 -0.2147 179.8706 179.7727 -0.142 -0.2053 179.878 179.8185 -0.0982 0.0881 -179.8808 -179.9975 0.0336 0.0921 -179.8756 -179.9914 0.0409 0.1399 -179.8911 -179.8326 0.1364 0.1258 -179.9063 -179.8389 0.1289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9242 LenP2D= 30352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.02D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00279 0.00395 0.00857 0.00889 0.01271 0.01511 0.01632 0.01686 0.02031 0.02043 0.02056 0.02056 0.02071 0.02073 0.02088 0.02094 0.02096 0.02104 0.02120 0.02123 0.02181 0.02201 0.03160 0.03551 0.04294 0.04440 0.04824 0.05527 0.05663 0.05869 0.07672 0.10750 0.11493 0.15658 0.15839 0.15948 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16053 0.16110 0.19232 0.21830 0.21998 0.22035 0.22376 0.22425 0.24297 0.24421 0.24773 0.24898 0.24972 0.25094 0.25864 0.27052 0.28878 0.31011 0.31344 0.31929 0.32086 0.33288 0.33400 0.33549 0.33765 0.33967 0.34112 0.34114 0.34349 0.34754 0.34811 0.34884 0.34944 0.34987 0.35192 0.35252 0.41175 0.41205 0.43727 0.43970 0.44634 0.45600 0.45786 0.46049 0.51014 0.51582 0.52544 0.52810 0.65935 0.66921 RFO step: Lambda=-1.07994185D-06. 1 2 3 0.00258427 0.00000567 0.00000000 0.00000387 0.00000336 0.00000336 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 R33 R34 R35 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 A56 A57 A58 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 2.83371 2.48772 2.81904 2.48820 2.58994 2.57348 2.59011 2.57352 2.92358 2.90158 2.10552 2.10319 2.08441 2.86041 2.81696 2.81555 2.08847 2.08800 2.08534 2.67856 2.67830 2.66365 2.06591 2.66357 2.06590 2.67507 2.06984 2.67507 2.06983 2.67284 2.07149 2.67292 2.07152 2.06885 2.06885 2.02406 2.01347 2.05553 2.05516 1.90308 1.90773 1.87927 1.97683 1.88608 1.90834 1.93594 1.90890 1.88352 1.90911 1.94477 1.88042 2.11193 2.06908 2.09830 2.10882 2.07065 2.10065 1.93780 1.92961 1.92069 1.89758 1.89583 1.88104 2.02544 2.14333 2.11337 2.02439 2.14368 2.11412 2.07152 2.07705 2.13460 2.07143 2.07685 2.13490 2.07693 2.10259 2.10366 2.07693 2.10250 2.10375 2.15125 2.02264 2.10929 2.15137 2.02256 2.10925 2.06758 2.11744 2.09816 2.06758 2.11748 2.09812 0.66101 2.83054 -1.38131 0.02813 -3.01915 0.65603 -1.45118 2.79092 0.04872 -3.00901 -3.10070 -0.00791 -0.01148 3.13230 -3.10248 -0.00840 -0.01069 3.13215 -1.01504 1.09206 -3.11388 3.13989 -1.03620 1.04105 1.02295 3.13005 -1.07589 3.07574 -1.09977 0.97617 -1.08179 1.02589 3.10183 1.02257 3.13025 -1.07699 -0.44579 2.61050 2.59992 -0.62697 2.56840 -0.52529 -0.47964 2.70986 2.57258 -0.52237 -0.48556 2.70268 0.01963 -3.11732 3.11001 -0.02694 0.01973 -3.11773 3.11143 -0.02603 -0.01199 3.12969 3.12480 -0.01671 -0.01198 3.12945 3.12533 -0.01642 -0.00581 3.13973 3.13570 -0.00195 -0.00553 3.13967 3.13622 -0.00176 0.01837 -3.12712 -3.12552 0.01218 0.01767 -3.12749 -3.12523 0.01280 -0.00003 -0.00009 -0.00011 0.00006 0.00002 -0.00005 0.00000 -0.00002 -0.00023 0.00006 0.00003 -0.00003 0.00009 -0.00006 -0.00003 0.00004 -0.00002 -0.00005 -0.00005 -0.00003 -0.00004 -0.00009 -0.00004 -0.00007 -0.00004 -0.00007 -0.00004 -0.00008 -0.00004 -0.00006 0.00000 -0.00008 0.00000 -0.00003 -0.00003 -0.00010 -0.00005 -0.00007 -0.00005 0.00011 -0.00002 -0.00004 -0.00014 0.00009 0.00002 -0.00005 0.00006 -0.00003 0.00005 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00004 0.00002 0.00005 0.00006 -0.00006 -0.00007 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00006 -0.00007 -0.00008 0.00002 0.00013 0.00003 -0.00004 -0.00007 -0.00002 -0.00011 -0.00003 -0.00001 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00011 -0.00003 -0.00001 -0.00006 0.00002 0.00004 -0.00005 0.00003 0.00005 -0.00003 -0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00008 -0.00011 -0.00002 -0.00002 -0.00004 0.00008 0.00006 0.00004 0.00007 -0.00005 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00034 0.00009 -0.00004 0.00015 -0.00004 -0.00010 -0.00007 -0.00009 -0.00058 0.00061 0.00006 -0.00008 0.00031 -0.00071 -0.00005 0.00001 -0.00014 -0.00018 -0.00010 -0.00005 -0.00003 -0.00023 -0.00007 -0.00023 -0.00007 -0.00022 -0.00007 -0.00022 -0.00007 -0.00012 0.00001 -0.00015 0.00000 -0.00012 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-0.00001 -0.00018 -0.00017 -0.00026 -0.00025 0.00006 0.00001 0.00016 0.00011 -0.00014 -0.00003 -0.00015 -0.00004 -0.00013 -0.00009 -0.00005 -0.00001 0.00036 0.00026 -0.00004 -0.00015 0.00026 -0.00001 -0.00013 0.00005 0.00011 0.00006 0.00012 0.00009 -0.00025 -0.00031 -0.00006 -0.00003 -0.00013 0.00058 0.00004 0.00008 0.00016 0.00009 -0.00003 0.00004 0.00001 0.00013 0.00000 0.00016 0.00000 0.00018 0.00001 0.00017 0.00001 0.00004 -0.00001 0.00003 -0.00001 0.00009 0.00009 -0.00039 -0.00026 -0.00018 -0.00017 -0.00048 -0.00017 -0.00009 -0.00005 0.00058 0.00022 -0.00038 0.00058 -0.00059 0.00033 -0.00057 0.00067 -0.00007 -0.00027 0.00011 -0.00010 -0.00017 0.00022 0.00017 0.00040 -0.00042 -0.00039 0.00007 0.00018 0.00001 0.00007 -0.00008 -0.00002 0.00006 -0.00005 0.00009 -0.00002 -0.00007 0.00009 0.00002 -0.00011 -0.00015 0.00007 0.00009 -0.00015 0.00006 0.00008 0.00017 -0.00005 -0.00012 0.00015 -0.00002 -0.00013 0.00001 0.00006 -0.00007 0.00000 0.00008 -0.00008 0.00163 0.00114 0.00125 -0.00090 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-0.00041 -0.00007 -0.00079 0.00120 -0.00020 -0.00006 0.00062 -0.00077 0.00091 -0.00089 0.00020 -0.00002 -0.00034 -0.00003 0.00020 -0.00020 0.00020 0.00020 0.00020 -0.00032 -0.00037 0.00006 0.00022 -0.00003 0.00006 -0.00002 0.00002 0.00000 -0.00007 0.00005 -0.00008 0.00003 0.00008 -0.00008 0.00000 -0.00008 0.00004 0.00003 -0.00007 0.00005 0.00003 0.00015 -0.00007 -0.00008 0.00013 -0.00005 -0.00009 0.00002 0.00003 -0.00005 0.00000 0.00005 -0.00005 0.00079 -0.00025 -0.00076 -0.00020 0.00442 -0.00028 -0.00178 -0.00193 0.00076 -0.00196 -0.00063 -0.00027 0.00060 0.00018 0.00087 -0.00023 -0.00015 0.00047 -0.00080 0.00053 0.00081 0.00003 0.00136 0.00164 -0.00005 0.00128 0.00156 -0.00076 -0.00096 -0.00076 -0.00118 -0.00138 -0.00118 -0.00032 -0.00052 -0.00032 -0.00054 0.00221 -0.00525 -0.00250 0.00020 -0.00015 0.00478 0.00443 0.00264 0.00371 -0.00007 0.00101 0.00009 -0.00005 0.00047 0.00033 0.00056 0.00048 -0.00059 -0.00067 -0.00022 -0.00032 -0.00007 -0.00017 -0.00050 -0.00049 -0.00042 -0.00041 0.00052 -0.00008 0.00062 0.00002 0.00014 -0.00010 0.00013 -0.00011 -0.00073 -0.00014 -0.00029 0.00030 0.00020 0.00044 -0.00046 -0.00022 2.83364 2.48779 2.81887 2.48839 2.59001 2.57344 2.59016 2.57351 2.92275 2.90188 2.10552 2.10308 2.08459 2.86027 2.81696 2.81565 2.08850 2.08791 2.08520 2.67855 2.67828 2.66355 2.06583 2.66350 2.06583 2.67502 2.06978 2.67502 2.06977 2.67275 2.07149 2.67281 2.07151 2.06882 2.06882 2.02340 2.01306 2.05533 2.05501 1.90341 1.90731 1.87920 1.97604 1.88728 1.90815 1.93587 1.90953 1.88275 1.91002 1.94388 1.88063 2.11191 2.06874 2.09827 2.10902 2.07044 2.10085 1.93800 1.92981 1.92037 1.89720 1.89589 1.88126 2.02541 2.14339 2.11335 2.02441 2.14368 2.11405 2.07157 2.07697 2.13464 2.07151 2.07677 2.13490 2.07686 2.10263 2.10370 2.07686 2.10255 2.10378 2.15140 2.02257 2.10922 2.15150 2.02251 2.10917 2.06760 2.11747 2.09811 2.06758 2.11753 2.09807 0.66180 2.83028 -1.38207 0.02793 -3.01473 0.65575 -1.45297 2.78899 0.04948 -3.01097 -3.10133 -0.00819 -0.01088 3.13248 -3.10161 -0.00863 -0.01085 3.13262 -1.01584 1.09258 -3.11307 3.13992 -1.03484 1.04269 1.02290 3.13132 -1.07433 3.07497 -1.10073 0.97542 -1.08297 1.02451 3.10066 1.02225 3.12973 -1.07730 -0.44633 2.61271 2.59467 -0.62948 2.56860 -0.52544 -0.47486 2.71428 2.57521 -0.51866 -0.48563 2.70368 0.01972 -3.11737 3.11048 -0.02661 0.02029 -3.11725 3.11084 -0.02670 -0.01220 3.12936 3.12473 -0.01689 -0.01248 3.12896 3.12491 -0.01683 -0.00529 3.13964 3.13633 -0.00192 -0.00539 3.13957 3.13635 -0.00187 0.01764 -3.12726 -3.12581 0.01248 0.01787 -3.12705 -3.12568 0.01258 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000046 0.009196 0.002583 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.164734e-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 R33 R34 R35 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 5 7 6 8 10 16 11 17 6 9 20 21 22 8 10 11 23 24 25 12 13 14 26 15 27 18 28 19 29 18 30 19 31 32 33 1.4995 1.3164 1.4918 1.3167 1.3705 1.3618 1.3706 1.3618 1.5471 1.5354 1.1142 1.113 1.103 1.5137 1.4907 1.4899 1.1052 1.1049 1.1035 1.4174 1.4173 1.4095 1.0932 1.4095 1.0932 1.4156 1.0953 1.4156 1.0953 1.4144 1.0962 1.4144 1.0962 1.0948 1.0948 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-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 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 A56 A57 A58 5 6 10 11 1 1 1 6 6 9 2 2 2 5 5 21 1 1 8 2 2 7 5 5 5 23 23 24 3 3 7 4 4 8 10 10 14 11 11 15 12 12 18 13 13 19 3 3 18 4 4 19 14 14 16 15 15 17 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 8 16 17 6 9 20 9 20 20 5 21 22 21 22 22 8 10 10 7 11 11 23 24 25 24 25 25 7 12 12 8 13 13 14 26 26 15 27 27 18 28 28 19 29 29 18 30 30 19 31 31 16 32 32 17 33 33 115.9702 115.3633 117.7733 117.7518 109.0387 109.3046 107.6744 113.2641 108.0644 109.3399 110.9211 109.3722 107.9179 109.384 111.4274 107.7402 121.0047 118.5497 120.2235 120.8265 118.6392 120.3582 111.0275 110.5584 110.0472 108.7231 108.6232 107.7754 116.0492 122.8035 121.0871 115.989 122.8238 121.1301 118.6894 119.0063 122.3037 118.6839 118.9947 122.3209 118.9996 120.4694 120.531 118.9994 120.4644 120.5361 123.2574 115.8888 120.8537 123.2644 115.8842 120.8514 118.4636 121.3202 120.2159 118.4637 121.3226 120.2134 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 5 5 8 8 8 6 6 16 16 10 10 17 17 11 11 1 1 1 9 9 9 20 20 20 1 1 1 6 6 6 20 20 20 1 1 10 10 1 1 8 8 2 2 7 7 3 3 7 7 4 4 8 8 10 10 26 26 11 11 27 27 12 12 28 28 13 13 29 29 3 3 30 30 4 4 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 7 7 6 6 6 8 8 10 10 16 16 11 11 17 17 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 6 9 20 8 10 5 21 22 7 11 7 12 18 30 8 13 19 31 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 2 11 2 11 3 12 3 12 4 13 4 13 14 26 14 26 15 27 15 27 18 28 18 28 19 29 19 29 16 32 16 32 17 33 17 33 14 32 14 32 15 33 15 37.873 162.1777 -79.1432 1.6117 -172.9848 37.5879 -83.1467 159.908 2.7916 -172.4034 -177.6568 -0.4535 -0.6579 179.4676 -177.759 -0.4811 -0.6128 179.4588 -58.1574 62.5703 -178.4124 179.9026 -59.3698 59.6476 58.6109 179.3385 -61.6442 176.2266 -63.0122 55.9307 -61.9821 58.7791 177.722 58.5891 179.3503 -61.7069 -25.5421 149.5705 148.9645 -35.923 147.1584 -30.0967 -27.4816 155.2633 147.3979 -29.9298 -27.8203 154.8519 1.1246 -178.6093 178.1905 -1.5433 1.1303 -178.6328 178.2717 -1.4913 -0.6868 179.3178 179.0378 -0.9576 -0.6866 179.3043 179.0682 -0.9409 -0.3328 179.893 179.6626 -0.1115 -0.3169 179.8899 179.6923 -0.1009 1.0526 -179.1707 -179.079 0.6977 1.0126 -179.1919 -179.0624 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 0 0 236.18729999999988 AuxInfo=1/0/N:9,15,14,19,18,13,12,17,16,6,5,11,10,8,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2,19.2/rA:33N2N2N2N2CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2s7;s5;s3s7;s4s8;s10;s11;s12;s13;s3;s4;s14s16;s15s17;s5;s6;s6;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.881179 0.000000 3.392389 4.238096 0.000000 4.238234 3.389907 3.567703 0.000000 1.480875 2.563781 4.668908 4.915647 0.000000 2.548132 1.469860 4.901207 4.650100 1.555204 0.000000 1.290421 2.450571 2.420239 3.090545 2.404993 2.815860 0.000000 2.449979 1.291693 3.087926 2.419324 2.834296 2.389178 1.509484 0.000000 2.433959 3.820813 5.486683 6.360144 1.530449 2.537417 3.566105 4.171348 0.000000 2.400227 3.767093 1.363159 3.145638 3.780879 4.288835 1.491159 2.585170 4.745680 0.000000 3.766339 2.399768 3.141730 1.363294 4.306012 3.765484 2.585901 1.490357 5.657824 2.972416 0.000000 3.076972 4.842210 2.434717 3.631678 4.489622 5.274653 2.523185 3.676676 5.425366 1.406646 3.934362 0.000000 4.840754 3.078916 3.623089 2.434799 5.293255 4.479991 3.675830 2.522855 6.506069 3.931030 1.406655 5.022007 0.000000 4.390186 6.072904 2.812705 4.405024 5.839131 6.591021 3.787289 4.841962 6.675268 2.406799 4.821083 1.397599 5.710259 0.000000 6.071571 4.391233 4.396635 2.812696 6.609157 5.828731 4.841591 3.786761 7.867644 4.818359 2.406804 5.711379 1.397605 6.159578 0.000000 4.566754 5.560762 1.356931 4.318687 5.929653 6.251182 3.669235 4.367829 6.679309 2.327908 4.164222 2.760988 4.505415 2.411273 4.951704 0.000000 5.560648 4.564689 4.317200 1.356908 6.265876 5.912095 4.369920 3.668346 7.702424 4.167030 2.328031 4.513569 2.761084 4.960224 2.411301 4.760053 0.000000 5.010476 6.384917 2.425536 4.714719 6.463749 7.017738 4.242550 5.132340 7.234459 2.752194 4.925501 2.414948 5.495549 1.397624 5.823964 1.405500 5.080758 0.000000 6.384156 5.009811 4.709543 2.425500 7.034329 6.449560 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-18.0591 -49.1487 58.0751 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 0 0 236.18729999999988 AuxInfo=1/0/N:9,15,14,19,18,13,12,17,16,6,5,11,10,8,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2,19.2/rA:33N2N2N2N2CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2s7;s5;s3s7;s4s8;s10;s11;s12;s13;s3;s4;s14s16;s15s17;s5;s6;s6;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.909677 0.000000 3.557172 4.043238 0.000000 4.049666 3.557993 3.079128 0.000000 1.499536 2.503419 4.744853 4.713216 0.000000 2.481058 1.491773 4.697746 4.727505 1.547092 0.000000 1.316442 2.463229 2.427928 2.920895 2.389669 2.732556 0.000000 2.465170 1.316697 2.918450 2.426565 2.753515 2.375257 1.513665 0.000000 2.475592 3.883097 5.892722 6.197158 1.535449 2.574409 3.666223 4.243687 0.000000 2.414716 3.750942 1.370536 3.026054 3.774656 4.128751 1.490673 2.604784 4.851459 0.000000 3.754928 2.415390 3.021431 1.370626 4.148536 3.761559 2.605896 1.489927 5.669841 3.119694 0.000000 2.917878 4.978427 2.447931 3.941478 4.409422 5.131616 2.532429 3.869777 5.206768 1.417431 4.357154 0.000000 4.980799 2.919079 3.931306 2.448126 5.153574 4.403023 3.869450 2.532192 6.652455 4.353393 1.417294 5.657559 0.000000 4.296469 6.178334 2.837953 4.710491 5.792816 6.421386 3.809899 5.012584 6.536678 2.431907 5.260584 1.409541 6.444725 0.000000 6.181831 4.298134 4.699436 2.838145 6.442731 5.785848 5.012541 3.809360 7.964231 5.257190 2.431687 6.446139 1.409502 7.050343 0.000000 4.693973 5.399930 1.361829 3.980446 5.993572 6.023480 3.680269 4.266521 7.037297 2.339309 4.178583 2.773068 4.964848 2.431650 5.477917 0.000000 5.406578 4.695387 3.977193 1.361846 6.039608 5.978009 4.268422 3.678978 7.533523 4.181440 2.339137 4.974600 2.773070 5.488835 2.431690 4.582972 0.000000 5.040571 6.361699 2.442899 4.729528 6.483197 6.810865 4.265703 5.179136 7.364805 2.776319 5.189902 2.434206 6.150270 1.415584 6.622023 1.414405 5.313105 0.000000 6.367044 5.042296 4.721538 2.443033 6.829837 6.471847 5.180051 4.264736 8.360713 5.189310 2.776093 6.155832 2.434172 6.627420 1.415585 5.306600 1.414449 6.242838 0.000000 2.122392 2.721778 5.222118 4.509518 1.114192 2.168857 2.807699 2.934817 2.175351 4.210362 4.092859 4.789411 5.105600 6.196257 6.285145 6.480247 5.755089 6.941131 6.571307 0.000000 2.743638 2.136704 4.561686 5.261058 2.185206 1.112959 2.976150 2.846097 2.819249 4.138853 4.246907 5.144500 4.819740 6.326302 6.227128 5.805764 6.518337 6.617976 6.976210 3.092712 0.000000 3.452995 2.110569 5.758952 5.511996 2.203854 1.103020 3.791715 3.255636 2.848863 5.216229 4.490217 6.201558 4.925143 7.510580 6.274294 7.094269 6.686590 7.909159 7.062297 2.532335 1.789817 0.000000 3.445925 4.226313 6.812197 6.852545 2.190157 2.859007 4.536955 4.844005 1.105173 5.828268 6.232421 6.263224 7.080193 7.612107 8.395432 8.012419 8.148890 8.412698 8.882048 2.516654 3.214376 2.690605 0.000000 2.756226 4.203203 5.821207 6.644116 2.184029 2.826623 3.879885 4.556276 1.104921 4.890370 6.036651 5.241918 6.971516 6.467177 8.326965 6.887634 8.001079 7.217305 8.791872 3.099359 2.617864 3.191056 1.796166 0.000000 2.690590 4.676122 6.201246 6.462294 2.176464 3.523313 3.990415 4.809844 1.103512 5.008623 6.156284 5.070178 7.273713 6.370552 8.516552 7.246362 7.783281 7.370715 8.749219 2.521421 3.813027 3.863476 1.793898 1.784113 0.000000 2.652611 5.159512 3.417561 4.402031 4.075260 5.091941 2.736237 4.176316 4.679510 2.169577 4.835441 1.093231 6.211738 2.197488 7.059726 3.864704 5.499130 3.443423 6.755867 4.368839 5.208417 6.095453 5.733350 4.819794 4.344430 0.000000 5.159653 2.653255 4.390162 3.417613 5.114756 4.074361 4.174784 2.736311 6.529826 4.829397 2.169327 6.208308 1.093230 7.054223 2.197629 5.486503 3.864696 6.746438 3.443499 5.177532 4.392198 4.452716 6.854366 6.769322 7.286585 6.738973 0.000000 5.002128 7.135233 3.933265 5.602858 6.491797 7.277070 4.707145 5.987332 7.081663 3.432642 6.255787 2.179969 7.476712 1.095314 8.041259 3.432833 6.319900 2.186074 7.520571 6.856219 7.194820 8.349067 8.169018 7.015997 6.762966 2.549308 8.113869 0.000000 7.137952 5.003855 5.589856 3.933449 7.299285 6.488021 5.986748 4.706765 8.798569 6.250866 3.432395 7.476229 2.179875 8.038641 1.095308 6.305828 3.432904 7.511905 2.186124 7.157393 6.883388 6.867641 9.159539 9.131615 9.419922 8.117927 2.549460 9.043876 0.000000 5.601490 5.892079 2.088013 4.478052 6.805602 6.633925 4.515474 4.839397 7.888673 3.313696 4.565123 3.868637 5.065099 3.435884 5.422222 1.096183 4.863152 2.189165 5.327014 7.307835 6.353181 7.663227 8.822218 7.692664 8.186453 4.959471 5.531316 4.356791 6.106856 0.000000 5.899881 5.602892 4.477988 2.087989 6.647496 6.788118 4.841978 4.514116 8.084623 4.570505 3.313592 5.078743 3.868653 5.438683 3.435919 4.867623 1.096200 5.339108 2.189194 6.301235 7.347017 7.526730 8.744849 8.589025 8.198874 5.547475 4.959475 6.127273 4.356865 5.203215 0.000000 6.119533 7.413133 3.420861 5.626589 7.569042 7.881975 5.359093 6.231238 8.411449 3.870384 6.143247 3.437861 7.011306 2.194001 7.352689 2.181209 6.039468 1.094789 6.899287 8.031129 7.646522 8.980043 9.470146 8.221686 8.387901 4.371593 7.623269 2.541115 8.184650 2.527573 5.964000 0.000000 7.418779 6.121437 5.618319 3.420950 7.900696 7.557969 6.232149 5.358111 9.430217 6.142627 3.870156 7.017264 3.437839 7.358615 2.194026 6.032418 2.181222 6.899252 1.094789 7.599949 8.066057 8.121969 9.944150 9.877238 9.789329 7.633443 4.371732 8.194359 2.541236 5.950707 2.527550 7.437454 0.000000 0.4361277 0.3666872 0.2242385 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= 211 211 211 211 211 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9216 LenP2D= 30213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.30D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 211 212 212 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -797.650596833492 -797.729563147667 -0.078966314175 -797.798223499762 -0.068660352095 -797.299102344816 0.499121154946 -797.820813323246 -0.521710978430 -797.873246752158 -0.052433428912 -797.874114317074 -0.000867564916 -797.874256747845 -0.000142430771 -797.874266087372 -0.000009339527 -797.874299236466 -0.000033149094 -797.874297255737 0.000001980729 -797.874300089400 -0.000002833663 -797.874300059376 0.000000030024 -797.874300125777 -0.000000066402 -797.874300137129 -0.000000011352 -797.874300137239 -0.000000000110 -797.874300137280 -0.000000000041 -797.874300137251 0.000000000029 -797.874300137 18 7.944718625767e+02 -4.531788794859e+03 1.601575631976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.82100184e-01 -4.49335483e-01 -1.80905774e-02 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 7 7 7 7 6 6 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 1 -0.019030304 -0.008731743 0.005437906 0.004830937 0.019919227 -0.004059874 0.002267576 0.005878761 -0.003018663 -0.005136427 -0.003902988 0.002888140 0.000559942 0.006925940 0.005479866 -0.007347225 0.007133914 0.000823885 0.015030205 0.002251595 0.000673524 0.002081126 -0.013121412 -0.000358803 -0.006509207 -0.005123385 0.003088961 -0.002034290 0.002897055 -0.000480721 -0.002815093 0.000698527 0.000165085 -0.004936858 0.003217596 0.002471524 -0.004603585 0.003773245 -0.002140087 -0.002260116 -0.006861571 0.009668163 0.005482221 0.004474909 -0.009810101 0.002112781 0.000010491 -0.005794991 0.000989228 -0.002109405 0.005721250 0.004853175 -0.004574015 -0.006704604 0.006063046 -0.003423378 0.006440935 0.000810439 -0.002948270 -0.008805414 0.001606388 -0.002163280 0.003099458 0.000565224 -0.004068847 -0.003717105 -0.002739883 0.006978791 0.001022724 0.003790512 0.000308296 -0.004573519 -0.000993588 -0.001963668 0.002703887 -0.001513300 0.001692335 0.001906122 -0.002163019 0.001020200 -0.001746738 0.000044582 -0.002670979 0.002597315 0.002453083 0.000811054 -0.002682211 0.000049939 -0.000563073 0.000104119 0.000547077 0.000115353 -0.000132684 0.002714712 -0.004578106 -0.001551876 0.005230702 -0.001303172 0.001284526 0.019919227 0.005192941 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -797.888366396447 -797.888530169559 -0.000163773112 -797.888525304298 0.000004865261 -797.888531921204 -0.000006616906 -797.888584377928 -0.000052456724 -797.888583665603 0.000000712325 -797.888584705248 -0.000001039645 -797.888584711835 -0.000000006587 -797.888584763208 -0.000000051374 -797.888584765509 -0.000000002300 -797.888584765583 -0.000000000075 -797.888584765587 -0.000000000004 -797.888584765605 -0.000000000018 -797.888584766 13 7.939656090232e+02 -4.512842438130e+03 1.592493630293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S 1.15990 0.83012 0.89076 0.80736 1.00084 1.02633 0.84050 0.12087 0.12958 0.25289 1.15989 0.83016 0.89121 0.79500 0.96853 1.05112 0.85012 0.04091 0.20311 0.24305 1.15976 0.83027 0.88677 0.76735 0.89853 1.06963 0.95303 0.14279 0.13832 0.19895 1.15976 0.83027 0.88685 0.76735 1.03385 0.93098 0.95613 0.06902 0.24353 0.16745 1.17436 0.81413 0.73479 0.56555 0.89119 0.79457 0.90667 0.07222 0.06170 0.13949 1.17432 0.81418 0.73501 0.65758 0.78907 0.94584 0.90731 0.08906 0.25573 0.13416 1.17443 0.81371 0.77135 0.42969 0.88242 0.91776 0.75453 0.04425 0.00179 0.18305 1.17443 0.81371 0.77062 0.43465 0.92011 0.87231 0.76163 -0.04993 0.10127 0.17713 1.17424 0.81429 0.72666 0.69132 0.85633 0.92441 0.93082 0.13464 0.21391 0.23627 1.17440 0.81379 0.76822 0.43153 0.82108 0.91861 0.82811 0.06936 -0.02988 0.07761 1.17440 0.81379 0.76821 0.43078 0.91677 0.81832 0.83306 -0.05882 0.12035 0.05430 1.17438 0.81402 0.75602 0.52977 0.84913 0.90953 0.85644 0.19779 -0.01558 0.21090 1.17438 0.81403 0.75609 0.52952 0.91810 0.82572 0.87126 -0.01064 0.18953 0.21222 1.17444 0.81413 0.75811 0.52450 0.82489 0.93174 0.84077 0.11294 0.08876 0.13140 1.17444 0.81413 0.75814 0.52452 0.93088 0.81464 0.85183 0.05327 0.17081 0.10869 1.17443 0.81414 0.76969 0.49607 0.84452 0.86775 0.86965 0.20246 0.14623 0.19557 1.17443 0.81414 0.76972 0.49607 0.86605 0.83315 0.88269 0.14664 0.20459 0.19335 1.17441 0.81416 0.75677 0.51261 0.83425 0.93193 0.84134 0.11164 0.12263 0.07242 1.17441 0.81416 0.75679 0.51263 0.93881 0.81634 0.85230 0.13650 0.11409 0.05581 0.51005 0.24752 0.50577 0.26975 0.51399 0.25085 0.51020 0.28516 0.50910 0.27390 0.50883 0.25780 0.51057 0.22158 0.51048 0.22069 0.51503 0.24782 0.51502 0.24774 0.51678 0.24333 0.51678 0.24344 0.51368 0.25701 0.51368 0.25704 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 32 33 N N N N C C 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 H -0.059133 -0.033087 -0.045385 -0.045177 -0.154673 -0.502253 0.027011 0.024082 -0.702901 0.127184 0.128851 -0.282407 -0.280194 -0.201663 -0.201347 -0.380511 -0.380819 -0.172163 -0.171833 0.242431 0.224481 0.235159 0.204642 0.217003 0.233379 0.267855 0.268833 0.237145 0.237237 0.239890 0.239784 0.229305 0.229275 0.00000 3.74924321e-01 -3.31240701e-01 5.59320269e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9530 -0.8419 0.1422 1.2795 -94.0992 -97.3700 -109.7798 -3.1200 -1.3405 -2.3685 6.3172 3.0463 -9.3634 -3.1200 -1.3405 -2.3685 68.1109 -75.4673 0.0210 2.3105 35.5780 1.7813 6.6092 -4.0769 0.4874 1.2258 -3189.6822 -2585.6440 -506.0371 67.4443 57.1685 -2.8603 8.3145 21.1600 22.1100 -981.2919 -623.9680 -543.0619 -23.6302 -64.3566 11.7626 0 -797.8885848 5.074E-9 9.173E-5 4.6966478,2.2648459,-6.9614937,-2.3196285,-0.9966579,-1.7609185 C01 [X(C15H14N4)] 0.3749243 -0.3312407 0.055932 @ -0.000022159 -0.000049235 0.000089805 -0.000075809 0.000144900 -0.000039532 0.000036493 0.000000840 -0.000087366 0.000006055 -0.000029156 0.000028708 0.000415019 0.000193499 -0.000198156 -0.000110018 -0.000441127 -0.000098629 0.000073703 0.000064841 0.000201721 -0.000160541 0.000002678 0.000246009 -0.000046028 -0.000041019 -0.000065273 -0.000094807 -0.000050030 -0.000104911 0.000095286 -0.000084928 -0.000183603 0.000001172 -0.000050350 -0.000022487 0.000020304 0.000010332 0.000047387 0.000018442 0.000032243 -0.000003788 -0.000010830 -0.000010899 0.000014245 -0.000021783 0.000000184 0.000124021 0.000023450 0.000117707 -0.000040066 -0.000051795 0.000029521 -0.000027970 -0.000049168 0.000009775 -0.000005834 -0.000043351 -0.000060359 0.000083438 -0.000015729 0.000059490 0.000007860 0.000010066 0.000100179 0.000078103 -0.000034128 -0.000034694 -0.000019931 -0.000025949 0.000067584 0.000032844 0.000047962 0.000018989 -0.000032181 0.000027478 -0.000009106 -0.000031610 0.000015295 -0.000008726 0.000033127 0.000025598 0.000028864 -0.000012009 -0.000023891 -0.000025553 0.000013105 0.000004039 0.000004655 -0.000000322 0.000003241 -0.000014308 -0.000017343 -0.000006963 0.000028600 -0.000000338 -0.000030656 -0.000005393 -0.000009025 236.18729999999988 AuxInfo=1/0/N:9,15,14,19,18,13,12,17,16,6,5,11,10,8,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2,19.2/rA:33N2N2N2N2CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2s7;s5;s3s7;s4s8;s10;s11;s12;s13;s3;s4;s14s16;s15s17;s5;s6;s6;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000265004 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H14N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.18729999999988 0 1 AuxInfo=1/0/N:9,15,14,19,18,13,12,17,16,6,5,11,10,8,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2,19.2/rA:33N2N2N2N2CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2s7;s5;s3s7;s4s8;s10;s11;s12;s13;s3;s4;s14s16;s15s17;s5;s6;s6;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31717.inp" -scrdir="/scratch/" chk=000265004-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 000265004 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 14 14 14 14 12 12 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 1 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 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 2 2 2 2 0 0 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 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 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| 0.000660 0.000113 0.017215 0.006071 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.481895e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1328.4945616453 218 512 218 66 66 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 33 33 33 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 0 0 236.18729999999988 AuxInfo=1/0/N:9,15,14,19,18,13,12,17,16,6,5,11,10,8,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2,19.2/rA:33N2N2N2N2CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2s7;s5;s3s7;s4s8;s10;s11;s12;s13;s3;s4;s14s16;s15s17;s5;s6;s6;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.909678 0.000000 3.557172 4.043238 0.000000 4.049666 3.557992 3.079127 0.000000 1.499536 2.503419 4.744852 4.713216 0.000000 2.481059 1.491774 4.697747 4.727505 1.547092 0.000000 1.316442 2.463229 2.427929 2.920895 2.389669 2.732556 0.000000 2.465172 1.316696 2.918449 2.426565 2.753515 2.375257 1.513666 0.000000 2.475592 3.883098 5.892722 6.197158 1.535450 2.574409 3.666223 4.243688 0.000000 2.414716 3.750942 1.370537 3.026054 3.774656 4.128752 1.490674 2.604785 4.851459 0.000000 3.754929 2.415390 3.021431 1.370626 4.148537 3.761560 2.605896 1.489927 5.669842 3.119695 0.000000 2.917878 4.978427 2.447932 3.941477 4.409422 5.131616 2.532429 3.869777 5.206768 1.417431 4.357154 0.000000 4.980801 2.919080 3.931307 2.448126 5.153574 4.403024 3.869451 2.532192 6.652456 4.353394 1.417295 5.657560 0.000000 4.296469 6.178334 2.837953 4.710491 5.792816 6.421387 3.809900 5.012584 6.536679 2.431907 5.260584 1.409542 6.444725 0.000000 6.181832 4.298134 4.699435 2.838145 6.442732 5.785849 5.012542 3.809360 7.964232 5.257190 2.431687 6.446139 1.409502 7.050343 0.000000 4.693973 5.399929 1.361828 3.980445 5.993572 6.023480 3.680269 4.266520 7.037297 2.339309 4.178582 2.773069 4.964848 2.431650 5.477917 0.000000 5.406579 4.695387 3.977192 1.361846 6.039608 5.978010 4.268422 3.678978 7.533523 4.181440 2.339137 4.974600 2.773070 5.488835 2.431691 4.582971 0.000000 5.040571 6.361699 2.442899 4.729527 6.483197 6.810866 4.265704 5.179136 7.364805 2.776319 5.189902 2.434207 6.150270 1.415583 6.622023 1.414405 5.313105 0.000000 6.367044 5.042295 4.721537 2.443033 6.829837 6.471847 5.180051 4.264735 8.360713 5.189310 2.776092 6.155832 2.434171 6.627419 1.415584 5.306600 1.414449 6.242838 0.000000 2.122392 2.721778 5.222118 4.509518 1.114192 2.168858 2.807698 2.934817 2.175352 4.210362 4.092859 4.789410 5.105600 6.196258 6.285146 6.480247 5.755089 6.941131 6.571306 0.000000 2.743638 2.136705 4.561686 5.261058 2.185206 1.112959 2.976150 2.846097 2.819249 4.138854 4.246907 5.144500 4.819741 6.326302 6.227128 5.805764 6.518337 6.617977 6.976210 3.092712 0.000000 3.452995 2.110569 5.758952 5.511996 2.203853 1.103020 3.791715 3.255636 2.848863 5.216229 4.490217 6.201557 4.925143 7.510581 6.274294 7.094268 6.686590 7.909159 7.062296 2.532335 1.789817 0.000000 3.445925 4.226313 6.812197 6.852545 2.190157 2.859007 4.536955 4.844005 1.105173 5.828268 6.232421 6.263224 7.080193 7.612107 8.395432 8.012419 8.148890 8.412699 8.882047 2.516654 3.214376 2.690605 0.000000 2.756226 4.203204 5.821207 6.644116 2.184029 2.826623 3.879884 4.556276 1.104921 4.890370 6.036651 5.241917 6.971517 6.467177 8.326966 6.887633 8.001079 7.217305 8.791871 3.099359 2.617864 3.191056 1.796166 0.000000 2.690589 4.676121 6.201245 6.462294 2.176464 3.523313 3.990414 4.809844 1.103512 5.008622 6.156284 5.070177 7.273713 6.370552 8.516552 7.246361 7.783280 7.370715 8.749218 2.521421 3.813027 3.863475 1.793898 1.784113 0.000000 2.652610 5.159512 3.417561 4.402031 4.075259 5.091941 2.736237 4.176317 4.679510 2.169577 4.835441 1.093231 6.211738 2.197489 7.059726 3.864704 5.499130 3.443423 6.755866 4.368838 5.208417 6.095453 5.733349 4.819793 4.344429 0.000000 5.159654 2.653254 4.390161 3.417613 5.114756 4.074361 4.174784 2.736310 6.529826 4.829397 2.169326 6.208307 1.093229 7.054222 2.197629 5.486502 3.864696 6.746438 3.443499 5.177532 4.392198 4.452716 6.854366 6.769322 7.286584 6.738973 0.000000 5.002128 7.135234 3.933265 5.602858 6.491797 7.277071 4.707146 5.987333 7.081664 3.432642 6.255788 2.179970 7.476713 1.095315 8.041260 3.432834 6.319900 2.186074 7.520571 6.856220 7.194821 8.349067 8.169018 7.015997 6.762966 2.549309 8.113869 0.000000 7.137953 5.003855 5.589855 3.933450 7.299285 6.488021 5.986749 4.706765 8.798569 6.250866 3.432395 7.476229 2.179874 8.038641 1.095307 6.305828 3.432905 7.511905 2.186125 7.157393 6.883388 6.867641 9.159538 9.131615 9.419921 8.117927 2.549460 9.043877 0.000000 5.601490 5.892079 2.088013 4.478052 6.805602 6.633925 4.515475 4.839397 7.888673 3.313696 4.565123 3.868638 5.065099 3.435884 5.422222 1.096183 4.863153 2.189165 5.327015 7.307835 6.353181 7.663227 8.822218 7.692664 8.186453 4.959472 5.531316 4.356791 6.106857 0.000000 5.899881 5.602892 4.477988 2.087990 6.647496 6.788118 4.841978 4.514116 8.084624 4.570505 3.313592 5.078743 3.868653 5.438683 3.435919 4.867623 1.096199 5.339108 2.189193 6.301235 7.347017 7.526729 8.744849 8.589024 8.198874 5.547476 4.959475 6.127273 4.356865 5.203216 0.000000 6.119533 7.413133 3.420862 5.626588 7.569042 7.881976 5.359093 6.231238 8.411449 3.870384 6.143247 3.437862 7.011307 2.194000 7.352689 2.181210 6.039468 1.094789 6.899287 8.031130 7.646522 8.980043 9.470146 8.221685 8.387901 4.371594 7.623269 2.541115 8.184650 2.527573 5.964001 0.000000 7.418780 6.121437 5.618319 3.420951 7.900696 7.557969 6.232150 5.358111 9.430217 6.142627 3.870156 7.017264 3.437839 7.358615 2.194026 6.032418 2.181223 6.899252 1.094789 7.599949 8.066057 8.121970 9.944150 9.877238 9.789329 7.633443 4.371732 8.194359 2.541237 5.950707 2.527550 7.437454 0.000000 C15H14N4 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 0 0 236.18729999999988 AuxInfo=1/0/N:9,15,14,19,18,13,12,17,16,6,5,11,10,8,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2,19.2/rA:33N2N2N2N2CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2s7;s5;s3s7;s4s8;s10;s11;s12;s13;s3;s4;s14s16;s15s17;s5;s6;s6;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4361277 0.3666872 0.2242384 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= 10153 NPrTT= 52444 LenC2= 9216 LenP2D= 30213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.30D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 212 212 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -797.678659123743 -797.752821670074 -0.074162546331 -797.813759828119 -0.060938158045 -797.332640182525 0.481119645594 -797.837066263585 -0.504426081059 -797.887682399314 -0.050616135730 -797.888554333260 -0.000871933946 -797.888706831169 -0.000152497909 -797.888714618094 -0.000007786925 -797.888594935651 0.000119682443 -797.888592048219 0.000002887432 -797.888595693672 -0.000003645453 -797.888595624134 0.000000069538 -797.888595746990 -0.000000122855 -797.888595752165 -0.000000005175 -797.888595752333 -0.000000000168 -797.888595752361 -0.000000000028 -797.888595752380 -0.000000000020 -797.888595752 18 7.939654479757e+02 -4.512841638203e+03 1.592493032829e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185707. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.00D-14 1.00D-09 XBig12= 5.07D+02 1.04D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.00D-14 1.00D-09 XBig12= 1.64D+02 2.47D+00. 99 vectors produced by pass 2 Test12= 1.00D-14 1.00D-09 XBig12= 5.36D-01 5.00D-02. 99 vectors produced by pass 3 Test12= 1.00D-14 1.00D-09 XBig12= 2.77D-04 1.48D-03. 71 vectors produced by pass 4 Test12= 1.00D-14 1.00D-09 XBig12= 5.02D-08 1.61D-05. 10 vectors produced by pass 5 Test12= 1.00D-14 1.00D-09 XBig12= 6.27D-12 1.93D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.00D-09 XBig12= 1.37D-15 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 480 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.694 -13.662 201.465 6.864 19.702 130.077 440.784 -38.563 371.762 26.884 72.366 269.312 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2436.600S Mon Mar 5 17:31:24 2018 -14.00503 -14.00321 -13.99907 -13.99902 -9.95411 -9.95383 -9.94682 -9.94671 -9.93693 -9.93683 -9.93585 -9.92596 -9.92423 -9.92408 -9.91836 -9.91827 -9.91323 -9.91304 -9.88552 -0.88926 -0.86546 -0.86360 -0.82066 -0.73447 -0.73029 -0.72905 -0.69906 -0.68698 -0.63521 -0.60549 -0.58410 -0.57050 -0.56815 -0.54304 -0.53572 -0.48280 -0.47308 -0.45685 -0.45132 -0.43171 -0.42691 -0.42445 -0.41803 -0.39787 -0.39157 -0.37555 -0.36871 -0.36332 -0.36223 -0.35132 -0.35059 -0.34059 -0.33498 -0.32512 -0.32254 -0.31498 -0.30438 -0.27094 -0.25697 -0.25396 -0.24336 -0.22686 -0.22188 -0.20703 -0.20408 -0.18554 -0.10390 -0.07079 -0.05815 -0.05599 -0.03181 0.02524 0.08319 0.08788 0.09769 0.10496 0.10699 0.11225 0.11964 0.12350 0.12798 0.12900 0.13033 0.13712 0.13917 0.15559 0.15724 0.17179 0.18014 0.18353 0.18726 0.19589 0.20201 0.20428 0.20642 0.21564 0.22278 0.22959 0.23981 0.24959 0.25142 0.25522 0.25902 0.26820 0.27993 0.28154 0.28995 0.29448 0.30144 0.30692 0.31527 0.31982 0.32348 0.33153 0.33545 0.34063 0.34424 0.34617 0.35570 0.36073 0.36491 0.37211 0.37728 0.38680 0.39076 0.39582 0.39949 0.40054 0.40607 0.41266 0.42383 0.42956 0.43700 0.44385 0.46079 0.46657 0.47666 0.48695 0.50784 0.51325 0.52082 0.53148 0.53936 0.55191 0.57441 0.58060 0.58778 0.59349 0.59729 0.59998 0.61723 0.62620 0.65082 0.65838 0.66862 0.68921 0.72099 0.74543 0.75296 0.78033 0.78554 0.80910 0.83094 0.84884 0.85055 0.87001 0.89040 0.89431 0.90607 0.90838 0.92254 0.93745 0.95781 0.96996 0.98275 1.01565 1.02140 1.06012 1.06491 1.07262 1.09041 1.11095 1.12684 1.13558 1.14154 1.15154 1.17827 1.18093 1.22522 1.23876 1.27649 1.29753 1.34729 1.40416 1.43651 1.47349 1.49368 1.54089 1.54932 22.31879 22.41542 22.47213 22.50671 22.52272 22.53931 22.57813 22.60447 22.62027 22.62732 22.64176 22.67323 22.69836 22.73871 22.74738 31.54251 31.54587 31.55832 31.57990 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 32 33 N N N N C C 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 H -0.059094 -0.033046 -0.045177 -0.045135 -0.154531 -0.502256 0.026762 0.023983 -0.702924 0.126948 0.129047 -0.282208 -0.280168 -0.201587 -0.201333 -0.380758 -0.380967 -0.172048 -0.171836 0.242408 0.224474 0.235172 0.204640 0.217001 0.233373 0.267834 0.268827 0.237109 0.237235 0.239915 0.239777 0.229284 0.229279 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 18 19 N N N N C C C C C C C C C C C C C C C -0.059094 -0.033046 -0.045177 -0.045135 0.087877 -0.042610 0.026762 0.023983 -0.047909 0.126948 0.129047 -0.014374 -0.011342 0.035522 0.035902 -0.140843 -0.141190 0.057236 0.057442 0.00000 -4.25593522e-01 2.63647129e-01 5.28057420e-02 2.37693868e+02 -1.36620234e+01 2.01465111e+02 6.86390025e+00 1.97017686e+01 1.30076758e+02 -9.2573 -0.0005 0.0004 0.0007 4.8035 5.0149 45.9763 47.3972 59.9047 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.9692 47.3854 59.8856 75.0879 96.7473 115.9114 154.2660 194.2525 212.7214 233.2543 261.1890 283.7825 301.3549 360.4018 369.9891 406.8692 407.7952 452.2268 480.2804 511.9840 543.6109 559.1275 579.7743 612.1540 616.9023 690.6063 708.9816 744.3628 745.5531 749.9368 794.3293 816.8975 836.3144 891.3531 902.4477 904.2448 912.7093 956.9165 959.0021 960.6397 962.0586 969.3451 980.5771 1002.2940 1002.8780 1031.7093 1038.0183 1070.2690 1077.3231 1087.5054 1090.1019 1113.1562 1133.9534 1160.5494 1160.6139 1178.1909 1267.5300 1280.2014 1282.7965 1287.8078 1298.6230 1312.4984 1319.6601 1324.6228 1338.4193 1390.3301 1412.0016 1416.1952 1442.3702 1452.9297 1455.1991 1464.2975 1476.4824 1530.8367 1559.5574 1561.5726 1578.6726 1580.2623 1585.7197 2931.3812 2951.8669 2987.3971 3062.0252 3085.9575 3094.8002 3126.4873 3126.6988 3140.6800 3141.0255 3163.0784 3163.3661 3177.4951 3177.7435 4.3383 4.9243 4.2260 4.0606 4.0210 4.4893 4.3068 2.1601 1.4914 4.1750 4.2733 3.2846 3.6566 5.1019 4.4253 3.6436 3.7048 3.3699 4.8449 3.0468 4.8820 5.5011 4.6407 7.3795 7.0486 5.8941 5.7296 4.0040 1.8241 1.6000 2.2456 3.3288 3.5015 1.7004 1.3579 1.3326 2.1410 4.2683 3.0755 1.5616 1.8502 5.6211 4.8193 1.3530 1.3513 2.8679 2.2191 2.0792 2.6044 1.6586 1.6897 2.1480 2.0331 1.0738 1.0756 1.3432 1.5189 1.5367 1.5730 1.4202 2.6036 4.4564 6.3817 2.2433 2.4912 1.2222 1.9211 2.0047 1.1481 2.3369 2.4310 1.0493 1.0492 9.6998 5.9617 6.0337 6.3860 5.8276 8.8044 1.0796 1.0691 1.0356 1.0939 1.1001 1.0997 1.0879 1.0879 1.0902 1.0901 1.0967 1.0965 1.0988 1.0987 0.0054 0.0065 0.0089 0.0135 0.0222 0.0355 0.0604 0.0480 0.0398 0.1338 0.1718 0.1558 0.1957 0.3904 0.3569 0.3554 0.3630 0.4060 0.6585 0.4705 0.8500 1.0133 0.9191 1.6293 1.5805 1.6563 1.6968 1.3071 0.5974 0.5302 0.8348 1.3088 1.4429 0.7960 0.6516 0.6420 1.0508 2.3028 1.6665 0.8490 1.0090 3.1119 2.7302 0.8008 0.8007 1.7986 1.4088 1.4032 1.7810 1.1557 1.1830 1.5682 1.5403 0.8521 0.8536 1.0985 1.4378 1.4838 1.5251 1.3877 2.5870 4.5231 6.5480 2.3191 2.6293 1.3920 2.2567 2.3689 1.4073 2.9066 3.0331 1.3256 1.3476 13.3928 8.5433 8.6689 9.3769 8.5743 13.0437 5.4657 5.4886 5.4455 6.0430 6.1723 6.2058 6.2653 6.2666 6.3358 6.3366 6.4647 6.4647 6.5363 6.5366 3.0822 2.1487 2.3796 1.7451 2.3866 0.5281 0.2754 0.7937 0.3215 1.9343 3.6573 1.2421 6.8870 3.7761 8.7739 7.8767 10.4101 5.2061 11.2185 1.0530 1.2642 16.4631 15.4441 0.6514 4.0720 4.8307 4.1520 2.1225 38.2668 35.3791 50.1847 8.8558 10.1389 2.5977 1.6380 0.2834 11.1495 12.7423 3.3708 1.3687 2.6290 23.1141 5.7200 0.6627 0.4904 5.9551 3.4340 14.3942 14.1598 0.5587 7.5399 4.5471 6.4824 1.1788 0.8510 4.8022 7.2157 1.3669 2.9668 26.0378 16.2871 5.9217 3.4884 8.5474 5.7903 17.4335 12.3095 2.1890 1.8469 21.2865 35.8719 14.6106 9.1807 40.1610 14.5790 4.8470 23.5392 12.5811 11.8243 10.3126 40.8695 41.6342 30.6202 42.1717 22.7379 10.4485 10.8355 15.2717 14.3968 23.9878 35.2401 11.8488 8.2583 7 7 7 7 6 6 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 1 -0.03 0.00 0.03 -0.01 0.04 -0.04 -0.11 -0.01 0.11 0.02 -0.13 0.09 -0.04 0.00 0.04 0.00 0.04 -0.01 -0.02 0.02 0.01 -0.01 0.02 -0.02 -0.04 -0.02 0.12 0.00 0.02 -0.01 -0.01 -0.01 -0.02 0.13 0.08 -0.14 -0.03 0.08 -0.11 0.16 0.09 -0.17 -0.02 0.04 -0.09 -0.09 0.00 0.08 0.03 -0.18 0.11 0.05 0.05 -0.05 0.02 -0.10 0.03 -0.10 -0.03 0.01 0.02 0.07 0.02 0.00 0.04 -0.03 -0.05 -0.03 0.13 0.02 0.00 0.15 -0.07 -0.05 0.15 0.21 0.10 -0.23 -0.05 0.18 -0.19 0.27 0.13 -0.28 -0.03 0.10 -0.15 -0.18 -0.04 0.18 0.06 -0.28 0.19 0.07 0.06 -0.07 0.03 -0.14 0.05 0.05 0.01 -0.03 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