Gaussian 09 GINC-KIMIK2069 CBGUSER 000183352 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.16319999999996 0 1 AuxInfo=1/0/N:3,4,5,15,16,6,7,13,14,9,8,11,12,10,1,2/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:32NN2CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s8;s1s2s9;s1;s2s11;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s1;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17486.inp" -scrdir="/scratch/" chk=000183352.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 000183352 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 14 14 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 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 (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 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 11 11 12 13 13 14 14 15 15 16 10 11 28 10 12 4 5 17 18 6 19 20 7 21 22 8 23 24 8 25 26 9 10 27 12 13 14 15 29 16 30 16 31 32 1.4318 1.408 1.0008 1.3487 1.4115 1.5334 1.5331 1.1068 1.1059 1.5353 1.106 1.1077 1.5348 1.1079 1.1066 1.5095 1.1121 1.1075 1.4993 1.1139 1.1118 1.3496 1.4505 1.0937 1.4404 1.4032 1.4057 1.3875 1.0844 1.3867 1.0879 1.4174 1.0893 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 10 10 11 10 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 8 8 25 6 6 7 8 8 10 1 1 2 1 1 12 2 2 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 28 28 12 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 9 9 10 27 27 2 9 9 12 13 13 11 14 14 15 29 29 16 30 30 16 31 31 15 32 32 106.8476 127.2243 125.9136 106.5496 110.5015 110.0323 110.0983 109.9719 110.0861 106.0585 111.1634 110.232 109.8387 109.7234 109.5927 106.1655 111.9313 109.8214 110.1422 109.3638 109.4317 105.9718 112.0867 109.7458 109.5466 108.0587 111.6889 105.4816 112.4757 109.1964 110.5174 111.7319 108.4667 104.1342 115.4894 119.4898 124.9808 126.0383 119.853 114.0964 111.2733 119.7999 128.9076 105.6916 132.5724 121.7359 109.6371 130.4465 119.9162 116.9218 121.2565 121.8217 117.8092 119.9429 122.2479 121.8451 119.6171 118.5378 121.7717 119.711 118.5173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 D90 D91 D92 11 11 28 28 10 10 28 28 12 12 10 10 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 23 23 24 24 5 5 25 25 26 26 6 6 7 7 8 8 27 27 1 1 13 13 1 1 12 12 2 2 11 11 11 11 29 29 12 12 30 30 13 13 31 31 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 10 10 10 10 11 11 11 11 10 10 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 9 2 9 12 13 12 13 1 9 11 14 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 8 25 26 8 25 26 8 25 26 7 9 7 9 7 9 6 9 6 9 6 9 10 27 10 27 1 2 1 2 2 14 2 14 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 32 0.2974 178.8425 178.9706 -2.4844 -0.1933 179.9069 -178.8888 1.2114 -0.2684 -178.6459 0.1405 179.9784 -56.817 -178.7123 64.6458 64.8156 -57.0797 -173.7216 -178.6369 59.4678 -57.1741 55.8881 -65.7847 177.8718 -65.7802 172.547 56.2035 177.7152 56.0424 -60.3011 52.7672 -67.3056 177.329 174.9579 54.8851 -60.4803 -68.8393 171.0879 55.7225 -50.8149 -175.4491 70.5734 71.1205 -53.5137 -167.4912 -173.2048 62.161 -51.8165 -48.8216 133.365 72.2296 -105.5838 -172.1867 9.9998 47.6901 -134.6329 170.9177 -11.4053 -74.8612 102.8158 176.617 -2.0283 -0.974 -179.6192 152.4476 -29.2947 -28.8395 149.4181 0.0392 -179.8185 179.9524 0.0947 179.8526 -0.1178 -0.034 179.9956 -179.9126 0.0218 -0.0888 179.8457 -0.0286 179.9984 179.9416 -0.0314 0.0282 179.9959 -179.9046 0.0631 0.0324 -179.9356 -179.9943 0.0377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7359 LenP2D= 24401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.37D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00327 0.00515 0.00558 0.00797 0.01244 0.01281 0.01605 0.01728 0.01770 0.01884 0.01993 0.02049 0.02073 0.02133 0.02144 0.02157 0.02176 0.02236 0.02709 0.02796 0.03957 0.04172 0.04249 0.04360 0.04850 0.04991 0.05582 0.05957 0.06006 0.06877 0.08007 0.08062 0.08099 0.08281 0.09016 0.09148 0.09497 0.12048 0.12157 0.15192 0.15900 0.16000 0.16001 0.16015 0.16069 0.16150 0.16724 0.22015 0.22482 0.22527 0.22798 0.23739 0.24582 0.24885 0.25382 0.27619 0.28184 0.28307 0.28826 0.30901 0.31576 0.32088 0.32380 0.32433 0.32828 0.32858 0.32878 0.32970 0.33026 0.33061 0.33142 0.34168 0.34689 0.34922 0.35000 0.35159 0.35684 0.36700 0.38521 0.40752 0.41884 0.42140 0.43269 0.43976 0.45392 0.47063 0.47614 0.49523 0.53802 0.59757 RFO step: Lambda=-1.38075673D-07. 1 2 0.00118141 0.00000098 0.00000081 0.00000059 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 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 A59 A60 A61 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 D85 D86 D87 D88 D89 D90 D91 D92 2.67363 2.64380 1.92427 2.56304 2.66034 2.92265 2.92177 2.09792 2.09259 2.94145 2.09240 2.09510 2.94227 2.09464 2.09160 2.87327 2.10069 2.09091 2.86811 2.08080 2.10170 2.59227 2.75545 2.08022 2.72126 2.66404 2.67325 2.66886 2.06972 2.66482 2.06769 2.69550 2.07050 2.07030 1.88948 2.18636 2.20734 1.84562 1.93873 1.90564 1.92114 1.90737 1.92499 1.86434 1.93838 1.93014 1.90815 1.91228 1.90338 1.87006 1.95115 1.91029 1.92716 1.90141 1.90581 1.86589 1.94067 1.88320 1.92659 1.90143 1.93927 1.87025 1.93515 1.94003 1.88460 1.93224 1.88858 1.88102 1.99800 2.10259 2.18239 2.24094 2.04852 1.99373 1.93708 2.08780 2.25830 1.82428 2.32081 2.13810 1.92832 2.26508 2.08978 2.03797 2.13391 2.11131 2.06073 2.09813 2.12432 2.12029 2.08192 2.08097 2.11949 2.08593 2.07776 -0.00081 -3.14005 -3.13927 0.00467 0.00050 -3.14023 3.13891 -0.00181 0.00075 3.13970 -0.00043 -3.14157 -0.96668 -3.09371 1.13446 1.13801 -0.98902 -3.04403 -3.10389 1.05225 -1.00275 0.96455 -1.14373 3.09001 -1.13911 3.03579 0.98635 3.09954 0.99126 -1.05819 0.93814 -1.14605 3.09875 3.07556 0.99137 -1.04702 -1.16582 3.03318 0.99479 -0.92472 -3.08196 1.14145 1.18872 -0.96853 -3.02830 -3.06242 1.06352 -0.99625 -0.93240 2.18805 1.14087 -2.02186 -3.08578 0.03467 0.92044 -2.19890 3.08215 -0.03719 -1.14331 2.02054 -3.12771 0.01687 -0.00962 3.13497 -3.11643 0.02801 0.02225 -3.11650 -0.00005 3.14114 3.14079 -0.00120 3.14130 -0.00048 0.00071 -3.14108 -3.14129 -0.00010 0.00079 -3.14121 0.00015 -3.14156 -3.14125 0.00022 0.00003 3.14135 -3.14115 0.00017 -0.00052 3.14135 3.14118 -0.00013 -0.00002 0.00002 0.00002 0.00004 0.00004 0.00002 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00004 -0.00001 -0.00001 0.00006 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00007 0.00000 0.00000 0.00000 0.00002 0.00001 0.00004 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00005 -0.00004 -0.00001 0.00000 -0.00005 0.00005 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 -0.00001 0.00009 -0.00009 -0.00001 -0.00002 -0.00002 0.00006 0.00001 -0.00002 0.00000 0.00005 0.00008 0.00005 0.00001 0.00001 0.00000 0.00003 0.00007 -0.00009 -0.00002 0.00005 0.00022 0.00001 -0.00008 0.00004 0.00005 0.00004 0.00008 0.00002 0.00006 0.00012 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00015 -0.00001 0.00003 -0.00003 0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00009 -0.00008 -0.00002 0.00003 0.00005 0.00005 -0.00003 -0.00006 -0.00005 0.00005 -0.00005 0.00005 0.00003 -0.00005 -0.00005 0.00006 0.00000 -0.00006 -0.00004 0.00015 -0.00005 -0.00001 -0.00006 -0.00009 0.00015 0.00006 -0.00009 0.00003 -0.00009 -0.00009 0.00017 0.00007 -0.00004 -0.00003 -0.00014 0.00004 0.00010 -0.00001 -0.00007 0.00008 -0.00004 0.00000 0.00003 0.00002 0.00003 -0.00005 -0.00004 0.00003 0.00001 0.00020 0.00003 0.00047 0.00030 -0.00004 -0.00015 -0.00031 -0.00042 -0.00027 -0.00008 0.00024 0.00013 -0.00006 0.00005 -0.00003 -0.00003 0.00008 0.00000 0.00000 0.00011 0.00003 -0.00011 -0.00010 -0.00017 -0.00015 -0.00013 -0.00021 -0.00017 -0.00016 -0.00023 0.00021 0.00026 0.00014 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0.00024 0.00029 0.00007 0.00024 0.00030 0.00008 0.00023 0.00029 0.00007 -0.00031 -0.00016 -0.00055 -0.00021 -0.00006 -0.00045 -0.00025 -0.00010 -0.00049 0.00051 0.00066 0.00029 0.00050 0.00065 0.00028 0.00060 0.00075 0.00038 -0.00030 -0.00017 -0.00060 -0.00028 -0.00016 -0.00059 -0.00027 -0.00014 -0.00057 -0.00136 -0.00146 -0.00163 -0.00173 -0.00125 -0.00135 0.00117 0.00128 0.00120 0.00131 0.00159 0.00169 0.00042 0.00038 0.00030 0.00026 -0.00029 -0.00031 -0.00025 -0.00027 -0.00120 -0.00079 -0.00019 0.00022 0.00105 0.00088 -0.00028 -0.00045 0.00048 0.00030 -0.00002 -0.00020 0.00016 -0.00001 0.00033 0.00016 -0.00009 -0.00014 0.00009 0.00004 0.00002 0.00007 0.00019 0.00025 2.67360 2.64375 1.92435 2.56292 2.66045 2.92274 2.92180 2.09794 2.09258 2.94161 2.09240 2.09508 2.94255 2.09463 2.09157 2.87347 2.10066 2.09085 2.86813 2.08070 2.10176 2.59238 2.75555 2.08020 2.72119 2.66414 2.67329 2.66890 2.06975 2.66490 2.06770 2.69560 2.07053 2.07032 1.88947 2.18622 2.20749 1.84560 1.93888 1.90548 1.92116 1.90738 1.92490 1.86440 1.93827 1.93020 1.90819 1.91226 1.90329 1.87019 1.95120 1.91038 1.92725 1.90122 1.90554 1.86612 1.94034 1.88310 1.92672 1.90152 1.93921 1.87055 1.93478 1.94027 1.88443 1.93222 1.88859 1.88134 1.99772 2.10263 2.18262 2.24096 2.04843 1.99379 1.93712 2.08754 2.25852 1.82431 2.32082 2.13806 1.92828 2.26500 2.08991 2.03794 2.13389 2.11135 2.06066 2.09814 2.12438 2.12034 2.08199 2.08086 2.11947 2.08603 2.07769 -0.00104 -3.14030 -3.13766 0.00627 0.00135 -3.14054 3.13789 -0.00399 0.00023 3.13920 0.00065 -3.14096 -0.96644 -3.09342 1.13454 1.13825 -0.98873 -3.04396 -3.10366 1.05254 -1.00269 0.96424 -1.14389 3.08946 -1.13932 3.03573 0.98590 3.09929 0.99116 -1.05867 0.93865 -1.14538 3.09904 3.07606 0.99202 -1.04674 -1.16523 3.03392 0.99516 -0.92501 -3.08214 1.14085 1.18844 -0.96869 -3.02889 -3.06269 1.06338 -0.99682 -0.93376 2.18659 1.13924 -2.02360 -3.08703 0.03332 0.92161 -2.19762 3.08335 -0.03588 -1.14172 2.02223 -3.12729 0.01725 -0.00932 3.13523 -3.11671 0.02770 0.02200 -3.11677 -0.00125 3.14036 3.14059 -0.00098 -3.14083 0.00039 0.00043 -3.14153 -3.14081 0.00020 0.00077 -3.14141 0.00031 -3.14157 -3.14092 0.00038 -0.00006 3.14121 -3.14106 0.00021 -0.00050 3.14142 3.14138 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000016 0.006617 0.001182 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.497738e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 11 11 12 13 13 14 14 15 15 16 10 11 28 10 12 4 5 17 18 6 19 20 7 21 22 8 23 24 8 25 26 9 10 27 12 13 14 15 29 16 30 16 31 32 1.4148 1.399 1.0183 1.3563 1.4078 1.5466 1.5461 1.1102 1.1073 1.5565 1.1073 1.1087 1.557 1.1084 1.1068 1.5205 1.1116 1.1065 1.5177 1.1011 1.1122 1.3718 1.4581 1.1008 1.44 1.4097 1.4146 1.4123 1.0952 1.4102 1.0942 1.4264 1.0957 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 A59 A60 A61 10 10 11 10 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 8 8 25 6 6 7 8 8 10 1 1 2 1 1 12 2 2 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 28 28 12 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 9 9 10 27 27 2 9 9 12 13 13 11 14 14 15 29 29 16 30 30 16 31 31 15 32 32 108.2595 125.269 126.4712 105.746 111.0811 109.185 110.0733 109.2844 110.2937 106.8187 111.061 110.5889 109.3289 109.5654 109.0557 107.1466 111.7927 109.4515 110.4179 108.9429 109.1946 106.9078 111.1921 107.8995 110.3854 108.9441 111.1121 107.1575 110.8761 111.1553 107.9799 110.7093 108.2076 107.7744 114.4767 120.4695 125.0415 128.3962 117.3715 114.2321 110.9865 119.6223 129.391 104.5234 132.9726 122.504 110.4846 129.7796 119.7358 116.767 122.2641 120.9689 118.0712 120.214 121.7148 121.4839 119.2854 119.2307 121.438 119.5151 119.0469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 D85 D86 D87 D88 D89 D90 D91 11 11 28 28 10 10 28 28 12 12 10 10 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 23 23 24 24 5 5 25 25 26 26 6 6 7 7 8 8 27 27 1 1 13 13 1 1 12 12 2 2 11 11 11 11 29 29 12 12 30 30 13 13 31 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 10 10 10 10 11 11 11 11 10 10 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 2 9 2 9 12 13 12 13 1 9 11 14 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 8 25 26 8 25 26 8 25 26 7 9 7 9 7 9 6 9 6 9 6 9 10 27 10 27 1 2 1 2 2 14 2 14 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 -0.0466 -179.9117 -179.8671 0.2678 0.0286 -179.9217 179.8463 -0.104 0.0431 179.8914 -0.0246 -179.9988 -55.3865 -177.2567 65.0 65.2033 -56.667 -174.4103 -177.84 60.2897 -57.4536 55.2648 -65.5309 177.0445 -65.2662 173.9381 56.5135 177.5906 56.7949 -60.6296 53.7513 -65.6636 177.5453 176.2164 56.8015 -59.9897 -66.7968 173.7883 56.9971 -52.9823 -176.5835 65.4002 68.1087 -55.4925 -173.5088 -175.4635 60.9352 -57.0811 -53.4228 125.366 65.3669 -115.8443 -176.8022 1.9866 52.7375 -125.9874 176.5942 -2.1307 -65.5068 115.7682 -179.2048 0.9668 -0.5512 179.6203 -178.5582 1.6048 1.2748 -178.5622 -0.003 179.9742 179.9539 -0.0689 -180.0166 -0.0277 0.0405 -179.9706 -179.9825 -0.0058 0.0453 -179.978 0.0084 -179.9982 -179.9806 0.0128 0.0019 179.986 -179.9744 0.0097 -0.0299 179.9858 179.9766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.16319999999996 AuxInfo=1/0/N:3,4,5,15,16,6,7,13,14,9,8,11,12,10,1,2/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:32NN2CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s8;s1s2s9;s1;s2s11;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s1;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.295690 0.000000 6.453300 5.588586 0.000000 5.951192 5.590811 1.533399 0.000000 5.543278 4.449031 1.533119 2.519618 0.000000 4.934703 4.610063 2.531431 1.535251 2.958045 0.000000 4.408688 3.099475 2.542378 2.963759 1.534784 2.544480 0.000000 3.725235 3.138890 2.938974 2.525548 2.522459 1.509507 1.499289 0.000000 2.493648 2.525934 4.246785 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0.71976 0.67744 0.93351 0.86755 0.89645 0.19806 0.12224 0.17985 1.17446 0.81392 0.76312 0.36154 0.92276 0.91438 0.71866 -0.14723 -0.25726 0.14016 1.17427 0.81398 0.74106 0.56944 0.90465 0.92986 0.82758 0.12711 0.21037 0.28820 1.17445 0.81397 0.77873 0.30227 0.90035 0.82828 0.80984 -0.07981 0.10082 0.16698 1.17433 0.81398 0.76133 0.30188 0.87457 0.87419 0.84642 -0.09664 0.02282 0.16933 1.17434 0.81394 0.76294 0.38186 0.86570 0.90693 0.82914 -0.04095 0.07475 0.20731 1.17430 0.81413 0.74681 0.51653 0.90070 0.92698 0.82302 0.04214 0.18189 0.24248 1.17434 0.81405 0.75199 0.53880 0.91572 0.92123 0.79852 0.01922 0.19778 0.22245 1.17438 0.81415 0.75480 0.51071 0.93200 0.89304 0.79495 0.13014 -0.00250 0.21418 1.17437 0.81415 0.75348 0.50878 0.92547 0.90249 0.79736 0.07707 0.07266 0.20488 0.51416 0.29190 0.51585 0.27439 0.51602 0.27808 0.51362 0.28169 0.51379 0.28162 0.51540 0.27631 0.50907 0.27737 0.51538 0.26752 0.50450 0.22358 0.50743 0.27844 0.51778 0.24891 0.49927 0.20211 0.51966 0.24452 0.51602 0.23256 0.51902 0.25551 0.51916 0.25344 -1.1753 -2.5835 1.2786 3.1130 -84.6312 -85.0650 -98.3564 -1.5334 3.0502 -3.1033 4.7197 4.2858 -9.0055 -1.5334 3.0502 -3.1033 47.9262 -19.2218 -9.3387 23.5376 2.8673 2.3420 -0.5546 -2.3879 -0.0286 -11.8487 -5687.6442 -712.4611 -281.7261 70.5151 103.0793 30.6636 -24.1872 23.7359 1.8875 -1075.7209 -1075.2571 -176.1109 -37.4802 16.8219 -0.3694 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 0 196.16319999999996 AuxInfo=1/0/N:3,4,5,15,16,6,7,13,14,9,8,11,12,10,1,2/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:32NN2CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s8;s1s2s9;s1;s2s11;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s1;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283811 0.000000 6.582740 5.487051 0.000000 6.040266 5.495288 1.546599 0.000000 5.703601 4.245647 1.546134 2.550041 0.000000 4.977884 4.680252 2.558327 1.556549 2.982820 0.000000 4.557928 3.113643 2.569466 2.996660 1.556984 2.554917 0.000000 3.790645 3.171098 2.959608 2.538851 2.532171 1.520469 1.517737 0.000000 2.483391 2.544749 4.251340 3.634818 3.671326 2.511742 2.564392 1.371770 0.000000 1.414822 1.356301 5.278074 4.913206 4.333817 3.912930 3.150446 2.548043 1.458123 0.000000 1.399037 2.339755 7.482649 7.144371 6.393645 6.161805 5.265805 4.828196 3.655799 2.280218 0.000000 2.245313 1.407792 6.871698 6.828884 5.600855 5.978520 4.517946 4.499564 3.640707 2.204030 1.440027 0.000000 2.575559 3.677749 8.878781 8.504429 7.777205 7.512124 6.669880 6.218514 5.000490 3.674143 1.409747 2.498563 0.000000 3.589278 2.555681 7.849138 7.994162 6.453869 7.235807 5.478660 5.725863 4.999854 3.593329 2.468935 1.414624 2.899489 0.000000 3.770428 4.210259 9.625764 9.438427 8.380638 8.519445 7.321751 7.125671 6.031725 4.607078 2.403186 2.819989 1.412298 2.474150 0.000000 4.158170 3.779593 9.174704 9.216019 7.808034 8.400623 6.818010 6.919280 6.031231 4.575497 2.792465 2.422221 2.476564 1.410164 1.426396 0.000000 7.108679 5.948132 1.110173 2.180121 2.181003 2.834891 2.850360 3.359255 4.726762 5.775225 8.006137 7.354760 9.415431 8.305184 10.145775 9.656663 0.000000 7.448034 6.318293 1.107349 2.189477 2.191890 3.520157 3.529932 3.970394 5.191984 6.167880 8.309840 7.667754 9.685535 8.580358 10.394142 9.904503 1.780481 0.000000 6.950778 6.550638 2.195996 1.107253 3.514756 2.191618 4.000822 3.490758 4.536433 5.891942 8.121111 7.877351 9.463868 9.069527 10.451304 10.277439 2.504604 2.540000 0.000000 5.833672 5.440415 2.180876 1.108677 2.828323 2.186059 3.402825 2.833560 3.640138 4.817831 6.921952 6.685016 8.229763 7.852644 9.176980 9.012536 3.093281 2.503243 1.782976 0.000000 5.477251 4.119012 2.181875 2.834425 1.108438 3.402099 2.184795 2.835768 3.687068 4.206736 6.116278 5.370940 7.449265 6.207199 8.041632 7.504542 3.094459 2.503799 3.847543 2.661845 0.000000 6.446547 4.700232 2.193086 3.513010 1.106829 3.983078 2.186881 3.481258 4.586154 5.054999 6.969903 5.995985 8.326410 6.648435 8.775469 8.040068 2.501915 2.542304 4.361435 3.842080 1.779697 0.000000 5.610099 5.200760 2.822383 2.173063 3.392865 1.111635 2.846742 2.155226 3.198110 4.526234 6.755934 6.513018 8.105846 7.723895 9.080237 8.914627 2.645212 3.828888 2.479380 3.087002 4.080700 4.211646 0.000000 4.875893 5.086998 3.519752 2.201578 3.985694 1.106460 3.508873 2.178994 2.619193 4.073977 6.184366 6.257129 7.451251 7.600230 8.585204 8.648864 3.844812 4.364121 2.535878 2.509577 4.226820 5.030127 1.784846 0.000000 4.115184 2.265503 3.528676 3.990786 2.207738 3.501167 1.101114 2.167474 2.696656 2.724220 4.564439 3.620867 5.933975 4.453736 6.440474 5.823501 3.860923 4.373203 5.038866 4.216727 2.507865 2.545318 3.847865 4.331582 0.000000 5.213722 3.766456 2.835110 3.404529 2.174898 2.836369 1.112173 2.143668 3.232179 3.843203 5.900119 5.125405 7.284687 6.013349 7.902258 7.356991 2.664604 3.842499 4.229865 4.081169 3.087117 2.477179 2.676476 3.842300 1.788035 0.000000 2.619144 3.447693 4.816185 3.869893 4.509389 2.669782 3.533824 2.117084 1.100805 2.157656 3.981221 4.324069 5.184148 5.731902 6.379285 6.605564 5.294976 5.720438 4.595499 3.795421 4.479966 5.502974 3.383337 2.300170 3.786194 4.122426 0.000000 1.018278 3.254725 6.951999 6.195734 6.258941 5.077274 5.149447 4.129777 2.758225 2.168492 2.165138 3.239149 2.972887 4.538058 4.325266 4.948803 7.483189 7.816027 7.003612 5.952513 6.029533 7.099673 5.725298 4.751265 4.875885 5.783653 2.461615 0.000000 2.949678 4.538203 9.480009 8.946688 8.491115 7.905362 7.378312 6.736867 5.429645 4.262032 2.198958 3.499313 1.095247 3.994701 2.187704 3.471198 10.031113 10.294489 9.843059 8.634249 8.148011 9.127812 8.515959 7.694237 6.744147 7.996635 5.394302 2.972005 0.000000 4.425116 2.869247 7.706611 8.062811 6.232634 7.423348 5.372388 5.905001 5.413950 4.125751 3.464375 2.180879 3.993655 1.094177 3.473084 2.192723 8.113490 8.383434 9.152324 7.978660 6.036038 6.246736 7.852282 7.930614 4.284126 5.838140 6.278647 5.419080 5.088875 0.000000 4.712003 5.305330 10.708547 10.489504 9.467842 9.558402 8.415871 8.188098 7.056950 5.654088 3.402330 3.915352 2.170002 3.454863 1.095660 2.182072 11.236988 11.468397 11.491510 10.199910 9.104627 9.859148 10.122684 9.574055 7.535396 8.989474 7.330801 5.136416 2.511889 4.365538 0.000000 5.252073 4.705224 9.993658 10.139127 8.570599 9.373964 7.641520 7.873728 7.057253 5.609972 3.887723 3.418802 3.455830 2.170485 2.179976 1.095554 10.457753 10.685296 11.215303 9.941464 8.265342 8.695094 9.863249 9.674882 6.600672 8.141535 7.674150 6.041497 4.359457 2.525191 2.493357 0.000000 1.6711573 0.2281135 0.2058824 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= 186 186 186 186 186 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7336 LenP2D= 24331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.89D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 186 186 186 186 186 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -651.407946781299 -651.455506344356 -0.047559563056 -651.638452531136 -0.182946186780 -651.087519790615 0.550932740520 -651.650041472838 -0.562521682223 -651.709838800146 -0.059797327308 -651.711147573654 -0.001308773507 -651.711163902485 -0.000016328831 -651.711179002071 -0.000015099586 -651.711068285508 0.000110716563 -651.711068711901 -0.000000426393 -651.711068650805 0.000000061096 -651.711068889874 -0.000000239069 -651.711068901906 -0.000000012032 -651.711068902715 -0.000000000810 -651.711068902876 -0.000000000161 -651.711068902878 -0.000000000002 -651.711068902895 -0.000000000017 -651.711068903 18 6.487440488511e+02 -3.528801743622e+03 1.221030430506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.62401900e-01 -1.01643542e+00 5.03055620e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 7 7 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 1 1 0.005787730 0.029406097 -0.012980887 0.000387350 0.004846083 -0.000831206 -0.005465885 0.003286646 0.004927882 -0.009098833 -0.002749079 0.001238437 -0.003926520 0.007089592 0.002655797 -0.002436302 -0.007183069 -0.004846948 0.015679237 0.013290424 0.000746163 -0.011088637 -0.000417618 -0.003761972 0.015445548 -0.006218429 0.000409191 0.013341358 -0.008225202 0.005874231 -0.007535293 -0.001419484 -0.001469204 -0.011128437 -0.012193100 0.003306621 -0.011397749 -0.010953526 0.002019986 -0.013540931 0.005374997 -0.005046500 0.014033053 0.007542755 -0.000069092 0.014976595 0.001411239 0.002455257 0.000598815 -0.000234838 -0.002416630 -0.000964866 0.000106202 0.001022328 -0.000987828 -0.000632043 -0.000585463 0.001428024 0.000714037 0.000690163 -0.000328386 -0.001663735 0.000346890 0.000423003 0.000618299 -0.000425283 -0.002238102 0.002060868 0.000939002 0.002622759 0.000357560 0.000029049 -0.004365782 -0.005269031 -0.003757007 -0.002953014 -0.000145067 0.000524892 -0.002951567 -0.003889399 0.001324978 -0.004221568 -0.014460177 0.005411109 0.003156092 -0.006351821 0.003171976 -0.000635076 0.003908817 -0.001646572 0.004114297 -0.001271989 0.001360226 0.003270918 0.003263992 -0.000617413 0.029406097 0.006730101 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -651.717506477721 -651.717614962336 -0.000108484615 -651.717614515063 0.000000447273 -651.717615513241 -0.000000998178 -651.717753095396 -0.000137582155 -651.717753204727 -0.000000109331 -651.717753216262 -0.000000011535 -651.717753325125 -0.000000108863 -651.717753333630 -0.000000008505 -651.717753333928 -0.000000000298 -651.717753333989 -0.000000000061 -651.717753333986 0.000000000003 -651.717753334 12 6.483305271908e+02 -3.516641226806e+03 1.215187322088e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 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 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 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0.22423 1.17433 0.81416 0.74528 0.53372 0.89490 0.93650 0.79928 0.03585 0.16996 0.25862 1.17437 0.81407 0.75126 0.55427 0.91179 0.93952 0.76512 0.01208 0.19216 0.23911 1.17442 0.81418 0.75437 0.52490 0.92964 0.90360 0.76690 0.12910 -0.03247 0.25290 1.17441 0.81418 0.75327 0.52200 0.91938 0.91508 0.77109 0.06462 0.04178 0.25547 0.51306 0.29919 0.51469 0.27504 0.51515 0.28061 0.51301 0.28076 0.51292 0.27775 0.51503 0.27826 0.50954 0.28343 0.51551 0.27201 0.50664 0.18700 0.50900 0.29619 0.51597 0.26627 0.49171 0.20616 0.51465 0.25481 0.51347 0.23947 0.51598 0.26198 0.51596 0.26046 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 N N 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 H H -0.481170 -0.082994 -0.390841 -0.394618 -0.400859 -0.581334 -0.593072 0.563357 -0.570550 0.225727 0.261034 0.022128 -0.362603 -0.353751 -0.217520 -0.231271 0.187749 0.210263 0.204236 0.206231 0.209331 0.206707 0.207028 0.212489 0.306364 0.194818 0.217763 0.302125 0.230549 0.247067 0.222042 0.223573 0.00000 -4.48019069e-01 -1.14415762e+00 9.87476450e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1388 -2.9082 0.2510 3.1332 -83.7765 -83.7881 -99.6736 -2.3838 1.5890 -1.0365 5.3029 5.2913 -10.5942 -2.3838 1.5890 -1.0365 45.6153 -23.3988 -22.6775 28.7030 -1.7812 -4.0712 -6.6191 0.3618 -4.9158 -2.2992 -5747.5619 -758.0296 -211.6263 70.0048 45.8812 47.0445 -24.3573 -13.5473 -15.3353 -1084.8204 -1107.4176 -191.4323 -11.8755 3.6449 10.3662 0 -651.7177533 5.93E-9 3.318E-5 3.9426055,3.9339346,-7.8765401,-1.7723102,1.1814104,-0.7705825 C01 [X(C14H16N2)] -0.4480191 -1.1441576 0.0987476 @ -0.000007250 0.000019849 0.000088964 0.000000033 0.000022358 -0.000072319 -0.000005431 0.000033380 -0.000011472 -0.000044611 -0.000021080 0.000050916 -0.000059723 0.000021977 0.000065978 -0.000026642 -0.000079514 -0.000074237 0.000066565 0.000063639 -0.000052066 0.000010574 0.000035046 0.000062059 0.000072576 -0.000037379 0.000044408 -0.000022957 -0.000029166 0.000021660 -0.000022287 0.000002844 -0.000104734 0.000067382 -0.000019146 0.000063040 -0.000014679 -0.000033026 0.000015607 -0.000046653 0.000037143 0.000009536 0.000012901 0.000016792 -0.000004050 0.000033350 -0.000003385 0.000004507 0.000003110 -0.000010452 0.000003032 0.000010259 0.000002911 0.000002815 0.000005804 0.000002092 -0.000005430 0.000007423 0.000008043 -0.000007280 0.000006124 -0.000013602 -0.000012409 0.000016789 -0.000013550 -0.000018463 -0.000015044 0.000025044 0.000015957 0.000011384 0.000024084 0.000000284 -0.000000004 -0.000036341 -0.000009947 -0.000043604 0.000004489 -0.000008068 -0.000009015 0.000001300 -0.000024598 -0.000029060 -0.000017481 -0.000036363 0.000002253 0.000002362 -0.000000546 0.000005937 -0.000006512 -0.000001910 0.000005086 0.000001395 0.000001073 0.000009412 -0.000004114 -0.000005943 196.16319999999996 AuxInfo=1/0/N:3,4,5,15,16,6,7,13,14,9,8,11,12,10,1,2/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:32NN2CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s8;s1s2s9;s1;s2s11;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s1;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000183352 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.16319999999996 0 1 AuxInfo=1/0/N:3,4,5,15,16,6,7,13,14,9,8,11,12,10,1,2/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:32NN2CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s8;s1s2s9;s1;s2s11;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s1;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25365.inp" -scrdir="/scratch/" chk=000183352-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000183352 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 14 14 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 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 (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| 0.000227 0.000051 0.056006 0.015880 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.520404e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1001.4056050968 192 448 192 57 57 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 32 32 32 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 0 196.16319999999996 AuxInfo=1/0/N:3,4,5,15,16,6,7,13,14,9,8,11,12,10,1,2/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:32NN2CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s8;s1s2s9;s1;s2s11;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s1;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283812 0.000000 6.582740 5.487050 0.000000 6.040266 5.495288 1.546599 0.000000 5.703601 4.245646 1.546134 2.550041 0.000000 4.977884 4.680252 2.558327 1.556550 2.982821 0.000000 4.557928 3.113642 2.569466 2.996660 1.556985 2.554917 0.000000 3.790645 3.171098 2.959609 2.538851 2.532172 1.520469 1.517737 0.000000 2.483391 2.544750 4.251340 3.634818 3.671326 2.511742 2.564392 1.371770 0.000000 1.414822 1.356302 5.278075 4.913207 4.333818 3.912930 3.150446 2.548043 1.458123 0.000000 1.399037 2.339756 7.482649 7.144371 6.393645 6.161805 5.265805 4.828195 3.655799 2.280218 0.000000 2.245313 1.407792 6.871699 6.828884 5.600855 5.978520 4.517946 4.499564 3.640707 2.204030 1.440026 0.000000 2.575559 3.677749 8.878781 8.504429 7.777204 7.512124 6.669880 6.218513 5.000489 3.674142 1.409747 2.498563 0.000000 3.589278 2.555681 7.849138 7.994161 6.453869 7.235807 5.478660 5.725863 4.999854 3.593329 2.468935 1.414624 2.899490 0.000000 3.770428 4.210259 9.625764 9.438427 8.380637 8.519445 7.321750 7.125671 6.031725 4.607078 2.403186 2.819989 1.412299 2.474150 0.000000 4.158171 3.779593 9.174704 9.216020 7.808034 8.400623 6.818011 6.919280 6.031232 4.575497 2.792465 2.422221 2.476564 1.410164 1.426395 0.000000 7.108679 5.948131 1.110173 2.180121 2.181003 2.834891 2.850360 3.359255 4.726762 5.775225 8.006137 7.354760 9.415431 8.305184 10.145775 9.656663 0.000000 7.448034 6.318293 1.107349 2.189478 2.191890 3.520158 3.529932 3.970394 5.191984 6.167880 8.309841 7.667754 9.685534 8.580358 10.394143 9.904503 1.780481 0.000000 6.950778 6.550638 2.195996 1.107253 3.514756 2.191618 4.000822 3.490758 4.536432 5.891942 8.121111 7.877351 9.463867 9.069527 10.451304 10.277439 2.504604 2.540000 0.000000 5.833673 5.440416 2.180876 1.108677 2.828323 2.186060 3.402825 2.833560 3.640138 4.817832 6.921953 6.685016 8.229763 7.852644 9.176980 9.012537 3.093281 2.503243 1.782975 0.000000 5.477251 4.119012 2.181874 2.834425 1.108437 3.402099 2.184795 2.835768 3.687068 4.206737 6.116278 5.370941 7.449265 6.207199 8.041632 7.504543 3.094458 2.503799 3.847542 2.661845 0.000000 6.446547 4.700231 2.193087 3.513011 1.106830 3.983079 2.186881 3.481258 4.586154 5.055000 6.969903 5.995985 8.326410 6.648435 8.775469 8.040068 2.501916 2.542304 4.361436 3.842081 1.779697 0.000000 5.610100 5.200761 2.822383 2.173063 3.392865 1.111636 2.846742 2.155227 3.198111 4.526235 6.755934 6.513018 8.105846 7.723895 9.080237 8.914628 2.645212 3.828888 2.479380 3.087003 4.080700 4.211647 0.000000 4.875894 5.086998 3.519751 2.201577 3.985694 1.106460 3.508873 2.178994 2.619193 4.073978 6.184366 6.257129 7.451251 7.600230 8.585205 8.648864 3.844812 4.364121 2.535877 2.509577 4.226819 5.030126 1.784847 0.000000 4.115185 2.265503 3.528675 3.990787 2.207738 3.501167 1.101114 2.167475 2.696657 2.724221 4.564439 3.620868 5.933975 4.453736 6.440475 5.823502 3.860922 4.373202 5.038866 4.216728 2.507864 2.545317 3.847865 4.331582 0.000000 5.213722 3.766455 2.835110 3.404529 2.174898 2.836370 1.112173 2.143669 3.232180 3.843204 5.900119 5.125405 7.284687 6.013348 7.902258 7.356991 2.664604 3.842499 4.229865 4.081169 3.087116 2.477178 2.676477 3.842300 1.788034 0.000000 2.619145 3.447693 4.816185 3.869893 4.509389 2.669782 3.533823 2.117083 1.100805 2.157655 3.981221 4.324069 5.184148 5.731902 6.379285 6.605564 5.294975 5.720438 4.595498 3.795421 4.479965 5.502974 3.383338 2.300170 3.786194 4.122426 0.000000 1.018278 3.254725 6.951999 6.195734 6.258940 5.077273 5.149446 4.129776 2.758224 2.168491 2.165139 3.239149 2.972887 4.538058 4.325267 4.948803 7.483188 7.816027 7.003611 5.952512 6.029532 7.099672 5.725298 4.751265 4.875885 5.783652 2.461615 0.000000 2.949678 4.538203 9.480010 8.946688 8.491115 7.905362 7.378312 6.736867 5.429646 4.262032 2.198959 3.499313 1.095247 3.994701 2.187705 3.471198 10.031113 10.294489 9.843059 8.634249 8.148011 9.127812 8.515959 7.694238 6.744148 7.996635 5.394303 2.972005 0.000000 4.425116 2.869247 7.706611 8.062811 6.232634 7.423348 5.372388 5.905001 5.413950 4.125752 3.464375 2.180880 3.993656 1.094177 3.473084 2.192724 8.113490 8.383434 9.152324 7.978661 6.036038 6.246736 7.852283 7.930615 4.284126 5.838140 6.278647 5.419081 5.088875 0.000000 4.712002 5.305330 10.708547 10.489503 9.467841 9.558402 8.415870 8.188097 7.056950 5.654088 3.402330 3.915351 2.170002 3.454863 1.095660 2.182072 11.236987 11.468397 11.491509 10.199910 9.104627 9.859148 10.122684 9.574055 7.535396 8.989473 7.330801 5.136416 2.511889 4.365538 0.000000 5.252072 4.705224 9.993658 10.139127 8.570598 9.373964 7.641519 7.873728 7.057253 5.609972 3.887722 3.418801 3.455830 2.170485 2.179976 1.095553 10.457752 10.685295 11.215302 9.941464 8.265342 8.695093 9.863249 9.674882 6.600672 8.141534 7.674149 6.041497 4.359457 2.525190 2.493357 0.000000 C14H16N2 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 0 196.16319999999996 AuxInfo=1/0/N:3,4,5,15,16,6,7,13,14,9,8,11,12,10,1,2/E:(2,3)(6,7)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:32NN2CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s8;s1s2s9;s1;s2s11;s11;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s1;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6711571 0.2281135 0.2058824 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7336 LenP2D= 24331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.89D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 186 186 186 186 186 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -651.429851126552 -651.473300445144 -0.043449318592 -651.649761708585 -0.176461263441 -651.656236927793 -0.006475219209 -651.715550835204 -0.059313907411 -651.717226061988 -0.001675226784 -651.717626610702 -0.000400548714 -651.717659759986 -0.000033149283 -651.717667162426 -0.000007402441 -651.717744315546 -0.000077153120 -651.717744378991 -0.000000063445 -651.717744510413 -0.000000131422 -651.717744564142 -0.000000053728 -651.717744574076 -0.000000009934 -651.717744574392 -0.000000000317 -651.717744574443 -0.000000000051 -651.717744574424 0.000000000020 -651.717744574 17 6.483305980479e+02 -3.516641381825e+03 1.215187434106e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256562. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.77D-15 1.01D-09 XBig12= 7.82D+02 2.34D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.77D-15 1.01D-09 XBig12= 1.47D+02 2.07D+00. 96 vectors produced by pass 2 Test12= 7.77D-15 1.01D-09 XBig12= 5.80D-01 1.10D-01. 96 vectors produced by pass 3 Test12= 7.77D-15 1.01D-09 XBig12= 2.44D-04 1.33D-03. 58 vectors produced by pass 4 Test12= 7.77D-15 1.01D-09 XBig12= 3.12D-08 1.94D-05. 7 vectors produced by pass 5 Test12= 7.77D-15 1.01D-09 XBig12= 1.94D-12 1.24D-07. 2 vectors produced by pass 6 Test12= 7.77D-15 1.01D-09 XBig12= 1.17D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 7.58D-15 Solved reduced A of dimension 451 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.903 6.856 156.796 10.050 -4.873 89.558 528.592 14.745 320.292 34.064 -18.246 148.822 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1749.500S 2017-10-15T19:05:09.000+02:00 -14.04788 -13.97961 -9.96844 -9.94167 -9.92226 -9.91584 -9.90852 -9.90572 -9.90207 -9.89837 -9.89782 -9.89775 -9.89342 -9.88838 -9.88674 -9.88007 -0.92917 -0.79988 -0.76694 -0.75622 -0.70578 -0.67093 -0.66797 -0.66223 -0.61847 -0.56657 -0.55414 -0.54847 -0.53592 -0.51093 -0.48712 -0.46355 -0.45210 -0.42890 -0.40762 -0.39516 -0.39156 -0.38954 -0.38429 -0.38216 -0.36752 -0.36570 -0.33846 -0.33149 -0.32061 -0.31455 -0.30918 -0.30400 -0.29413 -0.28363 -0.27132 -0.26837 -0.26134 -0.23783 -0.20893 -0.19905 -0.18254 -0.06619 -0.01788 -0.00974 0.05138 0.05504 0.08973 0.10208 0.10830 0.10946 0.11416 0.11934 0.12211 0.13484 0.13675 0.13965 0.15110 0.15414 0.16158 0.16875 0.17759 0.18277 0.19027 0.19612 0.19877 0.20156 0.20795 0.21918 0.22322 0.22790 0.23367 0.23666 0.24818 0.25347 0.26439 0.26895 0.27816 0.28524 0.29179 0.30431 0.30937 0.31579 0.32327 0.32843 0.33638 0.33960 0.35020 0.35814 0.36694 0.36857 0.37175 0.37659 0.38839 0.39530 0.40127 0.40771 0.41097 0.41784 0.42810 0.43626 0.43956 0.44197 0.45088 0.46194 0.47942 0.48685 0.49164 0.49933 0.51680 0.53390 0.54637 0.56650 0.58719 0.59993 0.60561 0.61696 0.62446 0.62856 0.64845 0.66498 0.67747 0.69207 0.70652 0.71793 0.73992 0.80181 0.81891 0.84122 0.86954 0.91767 0.91908 0.93211 0.96169 0.96411 0.97372 0.97780 0.99469 1.01544 1.02637 1.04954 1.06104 1.08012 1.10565 1.11066 1.12905 1.14408 1.16164 1.16765 1.17609 1.19979 1.23780 1.26967 1.27582 1.30205 1.38701 1.40122 1.44980 1.46249 1.47610 1.55018 22.32101 22.42556 22.52180 22.54681 22.58004 22.59062 22.61780 22.64326 22.64654 22.66560 22.67390 22.70608 22.75927 22.77671 31.50081 31.59304 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 N N 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 H H -0.481184 -0.083024 -0.390880 -0.394508 -0.400944 -0.581358 -0.592985 0.563305 -0.570535 0.225828 0.261075 0.022074 -0.362614 -0.353735 -0.217543 -0.231257 0.187753 0.210269 0.204220 0.206201 0.209350 0.206722 0.207026 0.212484 0.306369 0.194796 0.217754 0.302118 0.230550 0.247054 0.222052 0.223569 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 N N C C C C C C C C C C C C C C -0.179066 -0.083024 0.007142 0.015912 0.015128 -0.161848 -0.091820 0.563305 -0.352781 0.225828 0.261075 0.022074 -0.132065 -0.106681 0.004509 -0.007688 0.00000 -4.19206362e-01 -1.15006738e+00 1.45964838e-01 3.01903078e+02 6.85638209e+00 1.56795813e+02 1.00503049e+01 -4.87264122e+00 8.95581412e+01 -9.0711 -7.1149 -0.0008 -0.0002 0.0005 7.2642 35.1055 45.2226 83.2951 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.6802 45.0567 83.2621 92.0930 171.4227 214.5463 239.6689 251.6422 289.4467 324.4893 371.9308 414.2918 428.8633 446.4397 472.6463 475.6368 558.4621 577.0913 586.1986 613.2652 642.3718 705.9550 732.7394 750.5417 766.0826 771.3962 786.2514 831.7114 848.0662 851.9498 853.9047 868.3408 884.4867 908.4159 930.7841 931.8287 971.9733 972.4904 991.2112 1008.1245 1038.8184 1083.6139 1092.9619 1103.1308 1111.0665 1124.4247 1158.0974 1162.6537 1204.9333 1219.4770 1235.0790 1251.3794 1256.9405 1271.6619 1293.8453 1308.5221 1316.1204 1324.4050 1333.7111 1342.2329 1347.7131 1404.3376 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