Gaussian 09 GINC-KIMIK2031 CBGUSER 000165844 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.12069999999989 0 1 AuxInfo=1/0/N:16,14,13,12,17,10,9,11,15,8,7,6,5,4,3,2,1/CRV:1.3,2.3,5.3,9.3,11.2,12.2/rA:31OOOONN2N2NCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s5s9;s1s10;s4s12;s5;s5s6s7;s14;s6s8s16;s9;s10;s11;s12;s13;s13;s2;s3;s14;s4;s16;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15301.inp" -scrdir="/scratch/" chk=000165844.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000165844 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 16 16 11 12 9 24 10 25 13 27 11 14 15 15 17 15 29 17 30 31 10 11 18 12 19 20 13 21 22 23 16 26 17 28 1.4357 1.4422 1.4232 0.9724 1.4259 0.9715 1.417 0.9725 1.4394 1.3921 1.4101 1.3862 1.3121 1.3005 1.0262 1.376 1.0146 1.0143 1.5146 1.5218 1.0945 1.5293 1.0938 1.0967 1.5221 1.0964 1.094 1.0943 1.335 1.0836 1.4981 1.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 11 9 10 13 11 11 14 15 15 17 17 30 2 2 2 10 10 11 3 3 3 9 9 12 1 1 1 5 5 9 1 1 1 10 10 13 4 4 4 12 12 22 5 5 16 5 5 6 14 14 17 6 6 8 1 2 3 4 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 24 25 27 14 15 15 17 29 30 31 31 10 11 18 11 18 18 9 12 19 12 19 19 5 9 20 9 20 20 10 13 21 13 21 21 12 22 23 22 23 23 16 26 26 6 7 7 17 28 28 8 16 16 108.8266 107.4366 109.1347 107.1535 121.1811 122.1263 116.6925 118.9303 108.5662 122.0065 120.8751 117.1184 108.4325 111.4734 108.8673 101.718 114.448 111.7564 109.2826 108.3735 108.0351 103.4685 114.4549 113.0241 111.5952 106.0146 105.6612 112.3718 110.4698 110.4405 106.9976 107.8132 106.7234 113.4075 112.0595 109.5014 108.6831 107.4873 108.7538 111.6364 110.914 109.2621 124.207 115.6779 120.1114 122.301 124.3942 113.3048 115.7138 123.6042 120.6812 119.9295 122.1549 117.9155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 11 24 24 24 25 25 25 27 27 27 14 14 14 15 15 15 11 11 15 15 11 11 14 14 17 17 15 15 29 29 30 30 31 31 2 2 2 11 11 11 18 18 18 2 2 2 10 10 10 18 18 18 3 3 3 9 9 9 19 19 19 1 1 1 10 10 10 21 21 21 5 5 26 26 14 14 28 28 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 11 11 11 12 12 12 9 9 9 10 10 10 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 17 17 15 15 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 5 9 20 10 13 21 10 11 18 9 12 19 12 22 23 1 9 20 1 9 20 16 26 16 26 6 7 6 7 5 7 8 16 5 6 6 16 6 16 3 12 19 3 12 19 3 12 19 1 5 20 1 5 20 1 5 20 1 13 21 1 13 21 1 13 21 4 22 23 4 22 23 4 22 23 17 28 17 28 6 8 6 8 -145.5692 -22.9204 94.3255 1.1592 123.4729 -118.9676 65.5709 176.7419 -59.5229 -62.7183 49.3808 172.1713 179.7353 -59.2924 58.8873 31.9852 -86.9474 149.221 -147.8691 93.1983 -30.6334 179.9641 0.6685 -0.174 -179.4696 -179.8593 0.0856 0.2802 -179.7749 -0.2084 179.8411 -179.9881 0.0231 -179.9779 -0.0287 -179.9694 0.0198 -0.0132 179.976 -160.3717 84.3398 -39.0776 82.034 -33.2545 -156.6719 -38.6387 -153.9273 82.6554 -80.2701 41.8847 165.7327 35.1085 157.2633 -78.8887 157.6474 -80.1978 43.6502 -95.0444 146.2111 21.6055 20.8908 -97.8537 137.5407 145.245 26.5006 -98.1051 61.25 -57.1346 -179.242 179.5238 61.1392 -60.9682 -54.499 -172.8836 65.009 0.0048 -179.664 179.2709 -0.3979 0.0773 -179.9116 179.7566 -0.2324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7749 LenP2D= 25799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.89D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00489 0.00627 0.00985 0.01169 0.01394 0.01511 0.01684 0.01808 0.01875 0.01983 0.02009 0.02027 0.02391 0.02468 0.02915 0.03521 0.03627 0.04131 0.04327 0.05141 0.05449 0.05533 0.05738 0.05939 0.06243 0.06503 0.06977 0.07224 0.07663 0.07992 0.09613 0.10870 0.11170 0.13675 0.14153 0.15173 0.15605 0.15718 0.15998 0.16025 0.16104 0.16241 0.16568 0.19635 0.20854 0.21491 0.21754 0.22610 0.23050 0.24600 0.25540 0.26464 0.27410 0.28472 0.29334 0.30592 0.31123 0.32261 0.34084 0.34170 0.34258 0.34392 0.34542 0.34670 0.35092 0.35777 0.35838 0.37179 0.40289 0.40604 0.42279 0.43256 0.43751 0.44261 0.45208 0.45284 0.48143 0.48958 0.49900 0.51947 0.52986 0.54177 0.59301 0.61867 0.68299 1.30223 RFO step: Lambda=-4.06288416D-07. 1 2 3 0.00144393 0.00000103 0.00000000 0.00000087 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.75929 2.84644 2.72099 1.99079 2.77260 1.87635 2.78767 1.87045 2.88106 2.61129 2.71840 2.61911 2.55133 2.51264 1.94913 2.60073 1.91961 1.92453 2.94250 2.99214 2.09495 2.90892 2.07674 2.08816 2.88921 2.08218 2.09292 2.09885 2.61302 2.06526 2.73259 2.06252 1.88035 1.77371 1.89073 1.90108 2.07620 2.10252 2.08515 2.09438 1.94618 2.12400 2.06369 2.09538 1.91332 1.99209 1.95050 1.80619 1.90753 1.88772 1.96380 1.93481 1.84034 1.80351 1.92176 2.00343 1.90007 1.85367 1.87299 2.03432 1.84822 1.94894 1.77216 1.97616 1.82645 1.97874 1.97109 1.92917 1.87110 1.95674 1.93262 1.92924 1.87778 1.89493 2.11964 2.01460 2.14895 2.07550 2.04288 2.16468 2.04224 2.10036 2.13915 2.04299 2.13232 2.10788 -1.81930 0.38425 2.47097 -0.69199 1.43529 -2.74579 -3.08827 -1.07173 1.07728 -1.17804 0.83182 3.01000 3.11101 -1.05190 1.06734 -0.21470 -2.30974 1.79431 3.13789 1.04284 -1.13628 -2.86286 0.28098 0.06987 -3.06947 2.74352 -0.41470 -0.18600 2.93896 0.15072 -2.97300 -3.14128 -0.00233 3.09726 -0.06190 3.12398 -0.01501 -0.00092 -3.13991 -2.54974 1.64557 -0.50235 1.60169 -0.48618 -2.63410 -0.40643 -2.49430 1.64097 -2.00433 0.11537 2.24245 0.07393 2.19363 -1.96248 2.09616 -2.06733 0.05975 -1.39462 2.76308 0.55155 0.71306 -1.41243 2.65924 2.80587 0.68039 -1.53113 1.03709 -1.10038 3.11643 3.04415 0.90668 -1.15970 -1.00561 3.14011 1.07373 0.07492 -3.12294 -3.06910 0.01623 -0.11281 3.02604 3.08640 -0.05794 0.00010 0.00000 0.00005 -0.00017 0.00005 0.00000 0.00001 0.00001 0.00003 0.00002 0.00006 0.00007 -0.00001 -0.00007 -0.00001 0.00003 -0.00001 0.00000 -0.00005 0.00008 -0.00003 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00007 0.00008 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00011 0.00009 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00005 -0.00006 0.00001 0.00016 -0.00009 0.00002 0.00000 0.00006 -0.00004 -0.00005 0.00000 0.00003 0.00005 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00007 -0.00006 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00011 0.00002 0.00002 -0.00003 -0.00007 -0.00002 -0.00003 -0.00002 0.00004 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00005 0.00005 -0.00001 0.00008 0.00009 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00005 0.00005 0.00005 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00007 0.00006 0.00008 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00004 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00037 0.00001 0.00030 -0.00053 0.00012 0.00003 -0.00001 -0.00001 -0.00024 0.00022 -0.00021 0.00015 -0.00014 0.00001 0.00001 0.00006 -0.00001 -0.00001 -0.00014 -0.00016 -0.00010 -0.00007 -0.00003 0.00001 -0.00005 0.00001 0.00008 0.00008 -0.00006 -0.00001 0.00002 0.00001 0.00003 -0.00018 -0.00003 -0.00004 0.00021 -0.00038 0.00006 -0.00010 -0.00003 -0.00006 -0.00001 0.00007 -0.00044 -0.00003 -0.00012 0.00011 0.00022 0.00029 0.00003 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-0.00033 0.00020 0.00003 0.00020 -0.00060 0.00005 0.00000 0.00001 0.00001 -0.00016 -0.00002 0.00005 0.00014 0.00001 -0.00010 0.00001 0.00003 -0.00001 0.00000 -0.00016 0.00000 -0.00007 0.00018 0.00004 -0.00005 0.00013 -0.00003 -0.00005 -0.00006 -0.00003 0.00002 0.00005 0.00000 -0.00029 -0.00007 -0.00020 0.00008 -0.00010 0.00006 0.00004 -0.00005 -0.00012 -0.00002 0.00000 0.00002 -0.00017 0.00031 -0.00018 -0.00002 -0.00005 0.00012 -0.00020 -0.00001 0.00003 -0.00016 0.00007 0.00027 -0.00018 0.00007 -0.00030 0.00045 -0.00001 -0.00009 -0.00001 0.00021 -0.00031 0.00003 0.00012 -0.00005 0.00006 -0.00018 -0.00014 0.00023 -0.00001 0.00005 -0.00001 0.00009 -0.00008 -0.00006 -0.00012 0.00017 0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00001 -0.00033 0.00016 -0.00007 -0.00038 -0.00024 -0.00039 0.00096 0.00100 0.00126 -0.00095 -0.00128 -0.00094 -0.00057 -0.00037 -0.00052 -0.00005 -0.00031 -0.00050 -0.00003 -0.00029 -0.00047 0.00032 -0.00002 0.00031 -0.00004 -0.00036 -0.00030 -0.00032 -0.00026 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2.51255 1.94915 2.60082 1.91960 1.92452 2.94220 2.99199 2.09479 2.90903 2.07675 2.08811 2.88928 2.08216 2.09295 2.09887 2.61293 2.06526 2.73266 2.06253 1.88009 1.77346 1.89050 1.90112 2.07631 2.10220 2.08524 2.09422 1.94603 2.12392 2.06368 2.09547 1.91271 1.99237 1.95020 1.80628 1.90770 1.88813 1.96363 1.93475 1.84041 1.80336 1.92184 2.00364 1.90020 1.85357 1.87251 2.03467 1.84813 1.94906 1.77205 1.97640 1.82628 1.97859 1.97096 1.92944 1.87133 1.95673 1.93249 1.92917 1.87764 1.89504 2.11948 2.01449 2.14921 2.07549 2.04283 2.16473 2.04231 2.10031 2.13913 2.04302 2.13242 2.10774 -1.81972 0.38427 2.47084 -0.69237 1.43480 -2.74592 -3.08846 -1.07205 1.07749 -1.17945 0.83010 3.00855 3.10867 -1.05419 1.06510 -0.21469 -2.30995 1.79377 3.13850 1.04324 -1.13622 -2.86207 0.28165 0.07001 -3.06945 2.74256 -0.41578 -0.18636 2.93849 0.15112 -2.97248 -3.14103 -0.00256 3.09738 -0.06189 3.12372 -0.01479 -0.00122 -3.13974 -2.55052 1.64504 -0.50308 1.60084 -0.48679 -2.63491 -0.40786 -2.49549 1.63957 -2.00344 0.11658 2.24391 0.07429 2.19431 -1.96155 2.09692 -2.06624 0.06109 -1.39363 2.76391 0.55224 0.71374 -1.41191 2.65961 2.80667 0.68102 -1.53065 1.03632 -1.10124 3.11556 3.04332 0.90576 -1.16062 -1.00650 3.13913 1.07274 0.07496 -3.12285 -3.06893 0.01644 -0.11281 3.02555 3.08636 -0.05847 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000038 0.004792 0.001444 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.559978e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 16 16 11 12 9 24 10 25 13 27 11 14 15 15 17 15 29 17 30 31 10 11 18 12 19 20 13 21 22 23 16 26 17 28 1.4602 1.5063 1.4399 1.0535 1.4672 0.9929 1.4752 0.9898 1.5246 1.3818 1.4385 1.386 1.3501 1.3296 1.0314 1.3762 1.0158 1.0184 1.5571 1.5834 1.1086 1.5393 1.099 1.105 1.5289 1.1018 1.1075 1.1107 1.3827 1.0929 1.446 1.0914 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 9 10 13 11 11 14 15 15 17 17 30 2 2 2 10 10 11 3 3 3 9 9 12 1 1 1 5 5 9 1 1 1 10 10 13 4 4 4 12 12 22 5 5 16 5 5 6 14 14 17 6 6 8 1 2 3 4 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 24 25 27 14 15 15 17 29 30 31 31 10 11 18 11 18 18 9 12 19 12 19 19 5 9 20 9 20 20 10 13 21 13 21 21 12 22 23 22 23 23 16 26 26 6 7 7 17 28 28 8 16 16 107.7363 101.6258 108.3311 108.9239 118.9574 120.4655 119.4702 119.9989 111.5076 121.6961 118.2407 120.0563 109.6251 114.1382 111.7556 103.4873 109.2937 108.1585 112.5172 110.8565 105.4437 103.3332 110.1085 114.7879 108.8661 106.2075 107.3145 116.558 105.895 111.6663 101.537 113.2254 104.6481 113.3732 112.9351 110.5331 107.206 112.1132 110.7309 110.5373 107.5891 108.5715 121.4462 115.4279 123.1258 118.9172 117.0483 124.0271 117.0116 120.3416 122.5641 117.0545 122.173 120.7723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 12 12 12 11 11 11 24 24 24 25 25 25 27 27 27 14 14 14 15 15 15 11 11 15 15 11 11 14 14 17 17 15 15 29 29 30 30 31 31 2 2 2 11 11 11 18 18 18 2 2 2 10 10 10 18 18 18 3 3 3 9 9 9 19 19 19 1 1 1 10 10 10 21 21 21 5 5 26 26 14 14 28 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 11 11 11 12 12 12 9 9 9 10 10 10 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 17 17 15 15 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 5 9 20 10 13 21 10 11 18 9 12 19 12 22 23 1 9 20 1 9 20 16 26 16 26 6 7 6 7 5 7 8 16 5 6 6 16 6 16 3 12 19 3 12 19 3 12 19 1 5 20 1 5 20 1 5 20 1 13 21 1 13 21 1 13 21 4 22 23 4 22 23 4 22 23 17 28 17 28 6 8 6 -104.2384 22.0157 141.5763 -39.6482 82.2358 -157.3222 -176.9446 -61.4054 61.7239 -67.4969 47.6599 172.4604 178.2479 -60.2697 61.154 -12.3013 -132.3386 102.8065 179.7878 59.7506 -65.1043 -164.0297 16.099 4.0034 -175.8679 157.1923 -23.7605 -10.657 168.3902 8.6355 -170.3406 -179.9822 -0.1336 177.4597 -3.5466 178.991 -0.8598 -0.0527 -179.9036 -146.0894 94.2843 -28.7824 91.7702 -27.8561 -150.9227 -23.2866 -142.9129 94.0205 -114.8396 6.6103 128.4829 4.2359 125.6859 -112.4415 120.101 -118.449 3.4235 -79.9059 158.3126 31.6018 40.8555 -80.926 152.3631 160.7648 38.9833 -87.7276 59.4207 -63.0472 178.558 174.4168 51.9488 -66.446 -57.6171 179.915 61.5202 4.2924 -178.931 -175.8464 0.9302 -6.4635 173.3796 176.8374 -DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.12069999999989 AuxInfo=1/0/N:16,14,13,12,17,10,9,11,15,8,7,6,5,4,3,2,1/CRV:1.3,2.3,5.3,9.3,11.2,12.2/rA:31OOOONN2N2NCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s5s9;s1s10;s4s12;s5;s5s6s7;s14;s6s8s16;s9;s10;s11;s12;s13;s13;s2;s3;s14;s4;s16;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.998142 0.000000 3.134172 3.604014 0.000000 2.785109 4.409917 4.725494 0.000000 2.377893 2.759063 4.354236 4.793760 0.000000 4.772191 4.646853 6.494654 7.077494 2.449285 0.000000 4.208674 4.335220 4.967455 6.933064 2.398282 2.244808 0.000000 6.268214 5.976327 8.460868 7.992199 4.150204 2.327299 4.571478 0.000000 2.362775 1.423205 2.398612 4.414991 2.460745 4.567073 3.622428 6.326771 0.000000 2.389171 2.383822 1.425855 3.770090 3.641939 5.942384 4.862033 7.664514 1.514585 0.000000 1.435716 2.434564 2.956461 4.114488 1.439409 3.770966 2.913899 5.589581 1.521805 2.355013 0.000000 1.442185 3.004127 2.397181 2.388790 3.546472 5.993195 5.218870 7.506441 2.389910 1.529296 2.340415 0.000000 2.395776 3.257388 3.687555 1.416957 4.286710 6.673562 6.321122 7.803555 3.296487 2.550492 3.426527 1.522101 0.000000 2.780632 3.006876 5.297394 4.470368 1.392114 2.777150 3.611320 3.640967 3.274849 4.311809 2.466742 3.924295 4.180633 0.000000 3.646135 3.737479 5.132453 6.182316 1.410148 1.386158 1.300514 3.593242 3.355421 4.677104 2.493840 4.802282 5.667244 2.385404 0.000000 4.085606 4.030968 6.586095 5.554119 2.410387 2.461304 4.078254 2.463254 4.468387 5.607107 3.714130 5.248585 5.384007 1.335035 2.780462 0.000000 4.938821 4.759362 7.092304 6.836025 2.774749 1.312072 3.452043 1.375962 4.995879 6.316156 4.213991 6.173845 6.570367 2.400434 2.324345 1.498087 0.000000 3.306323 2.056936 2.579765 5.492865 2.910646 4.572695 3.298505 6.506223 1.094529 2.205481 2.179146 3.356589 4.347711 3.931908 3.367037 4.982343 5.219301 0.000000 3.294708 2.563385 2.048207 4.018393 4.488320 6.734739 5.759922 8.332185 2.204990 1.093796 3.334472 2.200821 2.647725 4.991468 5.537184 6.237131 7.024820 2.754768 0.000000 2.028354 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27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13232 0.85934 0.94279 0.90911 0.98350 1.18634 1.27376 0.17625 0.34514 0.41195 1.13225 0.85953 0.93935 0.90787 1.27239 1.20505 0.99643 0.47085 0.42656 0.21644 1.13226 0.85951 0.94185 0.90111 1.24838 1.15099 1.07228 0.46061 0.38174 0.27028 1.13229 0.85952 0.94378 0.90245 1.35048 0.98051 1.13515 0.51017 0.19328 0.40992 1.15906 0.83114 0.82075 0.68560 0.96290 0.99300 1.17416 0.07382 0.05931 0.38990 1.15963 0.83040 0.88090 0.70131 1.00669 1.02554 0.94948 0.15249 0.08388 0.29642 1.15964 0.83058 0.87128 0.74102 1.08338 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0.51574 0.25431 0.50379 0.24171 0.49581 0.18994 0.49070 0.18499 -0.3608 -4.5632 -4.2921 6.2749 -78.5304 -98.5312 -99.0800 -5.5747 5.0753 5.3810 13.5168 -6.4840 -7.0328 -5.5747 5.0753 5.3810 129.7896 -68.9906 -15.9718 11.9506 -80.5292 -34.7844 -19.4677 19.4555 -17.2683 -11.9693 -3216.4871 -1111.6534 -348.4992 -35.0479 -14.2130 89.5408 24.0552 39.9741 -24.4441 -751.2439 -729.9650 -279.2047 84.6728 -2.5441 -43.2399 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.12069999999989 AuxInfo=1/0/N:16,14,13,12,17,10,9,11,15,8,7,6,5,4,3,2,1/CRV:1.3,2.3,5.3,9.3,11.2,12.2/rA:31OOOONN2N2NCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s5s9;s1s10;s4s12;s5;s5s6s7;s14;s6s8s16;s9;s10;s11;s12;s13;s13;s2;s3;s14;s4;s16;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.448985 0.000000 2.988672 3.674351 0.000000 2.909809 4.484769 4.880521 0.000000 2.428186 2.858453 4.690863 3.790491 0.000000 4.836739 4.331037 6.945762 5.739168 2.432772 0.000000 4.273097 2.566002 5.370267 5.787528 2.361527 2.398180 0.000000 6.267109 6.395593 8.826064 6.509119 4.137915 2.325314 4.719748 0.000000 2.435102 1.439887 2.515360 4.311540 2.643871 4.620861 2.925148 6.670260 0.000000 2.359210 2.450284 1.467195 3.818543 3.669990 5.913974 4.446145 7.760793 1.557102 0.000000 1.460152 2.538702 3.244698 3.821137 1.524589 3.800252 2.865552 5.611985 1.583372 2.466105 0.000000 1.506274 3.182110 2.475962 2.418264 3.312940 5.703627 4.854310 7.187694 2.428915 1.539332 2.396025 0.000000 2.534313 3.225501 3.813784 1.475171 3.419928 5.524939 4.992243 6.776617 3.141564 2.564067 3.146941 1.528905 0.000000 2.685672 3.962581 5.460626 3.219503 1.381834 2.797550 3.613201 3.678045 3.767414 4.431050 2.504760 3.591347 3.417776 0.000000 3.782122 3.057018 5.609520 5.054678 1.438517 1.385971 1.329629 3.606798 3.247567 4.597485 2.572478 4.568205 4.571383 2.436117 0.000000 4.055319 4.971036 6.830607 4.150516 2.411453 2.448031 4.130854 2.453857 4.992552 5.767933 3.777600 4.934388 4.553384 1.382749 2.813142 0.000000 4.939691 5.106640 7.453499 5.378157 2.764100 1.350104 3.604173 1.376248 5.312007 6.387093 4.250724 5.847927 5.516222 2.412301 2.369566 1.446024 0.000000 3.164791 2.117917 2.550122 5.370754 3.339580 5.048814 3.053364 7.223562 1.108601 2.189583 2.197759 3.321122 4.214701 4.577866 3.674194 5.750247 5.903028 0.000000 3.354137 2.510035 2.054050 4.165238 4.400478 6.491071 4.899247 8.359636 2.192923 1.098965 3.394470 2.235122 2.753672 5.158886 5.186027 6.432322 7.006124 2.758047 0.000000 2.076889 3.334337 3.537476 4.764836 2.113809 3.973744 3.044544 5.790594 2.240543 3.174607 1.105005 3.255091 4.198810 3.064674 2.844905 4.191259 4.504278 2.337807 4.169123 0.000000 2.079020 4.236972 2.597118 2.650211 4.259744 6.672758 5.906709 8.020256 3.386451 2.214838 3.283017 1.101843 2.175629 4.352915 5.580744 5.671547 6.710864 4.131466 2.801271 3.963506 0.000000 2.828006 2.483839 4.190245 2.152389 2.851300 4.702426 4.144500 6.070058 2.811740 2.767150 2.911771 2.179962 1.107525 3.040313 3.769507 4.064639 4.814789 3.914875 2.888830 4.016190 3.096560 0.000000 3.465754 3.656357 3.997710 2.137672 4.447740 6.480373 5.766913 7.753220 3.719809 2.837003 4.073002 2.144160 1.110666 4.507863 5.499140 5.590825 6.517744 4.727518 2.620139 5.113259 2.492145 1.801034 0.000000 3.865177 1.053480 4.403616 5.099956 2.624331 3.577577 1.581767 5.772512 1.947938 3.312039 2.648383 3.954014 4.007878 3.868437 2.339639 4.691800 4.545383 2.318321 3.517416 3.230933 5.032729 3.154781 4.575193 0.000000 2.601434 4.099905 0.992919 4.895188 4.497910 6.774965 5.394909 8.562854 2.750262 2.013679 2.994592 2.559018 4.056060 5.185032 5.495646 6.548913 7.211604 2.735661 2.878141 3.060358 2.568085 4.476452 4.441017 4.685755 0.000000 2.188252 4.275515 5.106141 2.405261 2.097794 3.888241 4.447744 4.614740 3.883353 4.157522 2.632071 3.013706 2.891930 1.092887 3.399407 2.181298 3.435371 4.765925 4.915332 3.264741 3.575583 2.878380 3.981445 4.428262 4.789588 0.000000 3.823463 4.897753 5.724082 0.989802 4.295538 5.949646 6.179073 6.508765 4.979131 4.564164 4.569292 3.286148 2.025564 3.621451 5.413018 4.295454 5.492130 6.073439 4.750607 5.555308 3.557520 2.423709 2.410470 5.481439 5.817810 2.961778 0.000000 4.649962 5.897485 7.541420 4.256698 3.398016 3.439025 5.218342 2.750841 5.894397 6.495607 4.644523 5.470371 4.976170 2.151273 3.903693 1.091439 2.231856 6.705033 7.149120 5.067530 6.068405 4.634090 5.971982 5.706812 7.226545 2.531519 4.275182 0.000000 5.286899 3.402524 6.314330 6.718557 3.255374 2.491380 1.031436 4.712436 3.894522 5.425670 3.874451 5.879808 5.951155 4.388332 1.958921 4.654939 3.826374 3.892123 5.811560 3.938608 6.936668 5.043727 6.696474 2.354070 6.349804 5.314020 7.040693 5.727808 0.000000 6.682673 7.133515 9.397851 6.641778 4.761768 3.262152 5.638395 1.015816 7.362596 8.331503 6.218076 7.597897 7.115315 4.035141 4.454669 2.676687 2.096428 7.983572 8.944365 6.425228 8.346902 6.501966 8.087217 6.598463 9.098456 4.819367 6.570601 2.550660 5.698139 0.000000 6.956893 6.728768 9.349770 7.365751 4.693038 2.490982 4.788218 1.018415 7.084944 8.298918 6.137587 7.877702 7.502332 4.472290 3.874681 3.365622 2.063402 7.533280 8.866248 6.239637 8.765250 6.714714 8.455738 5.984355 9.112507 5.474119 7.369544 3.761820 4.559716 1.762196 0.000000 0.8489034 0.3284936 0.2689904 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7825 LenP2D= 26155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.70D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -869.754971414747 -869.868375944560 -0.113404529813 -870.009190871651 -0.140814927091 -866.932697230631 3.076493641020 -869.822999505120 -2.890302274489 -870.092334731977 -0.269335226857 -870.106783503097 -0.014448771120 -870.108420474030 -0.001636970933 -870.108887132864 -0.000466658834 -870.108889494346 -0.000002361482 -870.109058965736 -0.000169471390 -870.109058754129 0.000000211607 -870.109059220119 -0.000000465990 -870.109059280252 -0.000000060133 -870.109059300603 -0.000000020351 -870.109059301680 -0.000000001077 -870.109059301824 -0.000000000145 -870.109059301785 0.000000000039 -870.109059302 18 8.674668850426e+02 -4.656427107250e+03 1.609407663313e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41940848e-01 -1.79530330e+00 -1.68863477e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015175489 -0.019348303 0.014084322 0.019776345 -0.027637246 -0.006743634 -0.024370749 0.026414414 -0.007022199 0.000081668 -0.012497865 0.031850371 0.020865590 -0.019948168 0.004244745 0.012687008 -0.017301556 -0.004689925 -0.043930812 0.022565726 0.006227722 0.005758003 -0.004558036 -0.001529364 -0.003490968 0.016358923 -0.008125612 -0.005192188 -0.000424211 0.010729192 0.007231695 0.012313322 -0.000236772 -0.012688373 -0.026791730 -0.010208556 -0.000870811 0.006723775 -0.010980811 -0.042537788 0.002822954 -0.000341521 0.017650625 0.029268444 0.007395301 0.052709678 0.013527457 -0.000235196 -0.004873654 -0.037689207 -0.008830152 -0.002401955 0.009835203 0.005150891 -0.003799228 0.002957311 -0.003233109 0.012940864 0.012502199 -0.002057244 -0.008203648 0.002195592 0.001256133 0.007337158 0.009072681 -0.011713981 -0.010732506 0.008526811 -0.007932426 -0.003811202 0.002379908 -0.014687672 0.005986195 0.004934263 0.015212247 -0.007006115 -0.000160947 0.002028062 -0.002923463 -0.016580953 -0.001017349 -0.001620063 -0.006642334 -0.001153038 0.003360093 0.003248510 0.001222808 -0.002832326 -0.001838262 -0.000141230 -0.000274564 0.005771324 0.001477996 0.052709678 0.014598799 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -870.164276292964 -870.164314419185 -0.000038126221 -870.164310959532 0.000003459653 -870.164315481186 -0.000004521654 -870.164584518585 -0.000269037399 -870.164584850806 -0.000000332221 -870.164584875397 -0.000000024590 -870.164585202974 -0.000000327577 -870.164585227777 -0.000000024803 -870.164585228496 -0.000000000719 -870.164585228622 -0.000000000126 -870.164585228647 -0.000000000025 -870.164585228641 0.000000000006 -870.164585229 13 8.663036896337e+02 -4.675392383214e+03 1.619730967103e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788965 -18.771526 -18.761249 -18.718275 -14.064519 -14.034102 -13.993756 -13.967950 -10.007138 -10.003378 -9.999085 -9.961092 -9.961005 -9.955519 -9.951149 -9.947850 -9.918653 -0.977852 -0.935565 -0.933163 -0.924102 -0.896509 -0.877617 -0.826033 -0.791790 -0.718855 -0.710796 -0.675937 -0.629407 -0.609570 -0.591282 -0.544038 -0.541010 -0.521731 -0.494922 -0.488464 -0.478870 -0.461821 -0.451923 -0.443820 -0.428932 -0.419338 -0.410342 -0.406235 -0.392416 -0.381930 -0.377432 -0.367106 -0.360815 -0.343387 -0.322636 -0.312934 -0.305970 -0.291421 -0.278648 -0.277940 -0.251537 -0.233916 -0.227491 -0.225125 -0.220889 -0.211586 -0.194539 -0.184941 -0.069522 -0.032736 0.017675 0.032316 0.044275 0.052843 0.063805 0.070441 0.087231 0.095287 0.103407 0.105527 0.114639 0.119407 0.128525 0.134118 0.138329 0.146540 0.149194 0.169336 0.176237 0.181936 0.186573 0.200236 0.203546 0.217439 0.224844 0.234291 0.241291 0.250773 0.251110 0.259779 0.265644 0.281421 0.297079 0.310583 0.314620 0.326719 0.334471 0.347839 0.358044 0.364700 0.375457 0.376634 0.377975 0.385541 0.392354 0.396894 0.402333 0.409939 0.417470 0.427331 0.428243 0.437207 0.456806 0.459139 0.478456 0.493839 0.500931 0.522257 0.537705 0.541668 0.549135 0.582257 0.599509 0.616012 0.623589 0.641157 0.652338 0.655858 0.679167 0.696963 0.720008 0.747208 0.764774 0.793467 0.807482 0.827189 0.839634 0.849272 0.859272 0.866463 0.876694 0.892404 0.902448 0.913235 0.924713 0.939095 0.964827 0.973855 0.986343 1.011059 1.023669 1.042789 1.055367 1.063794 1.082937 1.090826 1.104339 1.110853 1.140399 1.193403 1.213334 1.229786 1.269168 1.279587 1.288443 1.310922 1.352311 1.446379 1.472843 1.484492 1.576052 1.667255 1.702356 1.819494 1.853396 22.335594 22.436834 22.443870 22.513829 22.524043 22.577993 22.608853 22.649436 22.691056 31.451846 31.487026 31.531708 31.570398 41.469282 41.517176 41.553758 41.605751 29.117178 29.119132 29.118058 29.117200 22.045142 22.045891 22.045440 22.047219 15.958810 15.957894 15.959591 15.954919 15.957444 15.958110 15.958623 15.958338 15.954081 2.221322 2.425072 2.228836 2.389609 2.436304 2.023698 2.033601 1.981726 1.723822 1.823963 1.830236 1.741784 1.646903 1.768066 1.594589 1.628486 1.470806 1.388752 1.375488 1.592838 1.502466 1.625254 1.621944 1.542079 1.333556 1.616817 1.427997 1.291233 1.604136 1.598884 1.511739 1.541770 1.458829 1.685172 1.980002 1.664584 1.948136 2.159915 1.914917 2.179190 2.127444 1.932931 2.264064 1.838556 2.124798 2.123910 1.932549 1.781732 1.785851 1.779805 1.698247 1.489159 1.990955 1.970127 1.886083 1.893849 1.339634 1.629648 2.071779 1.749774 1.391752 1.506859 1.391896 1.595786 1.600379 1.539409 2.067724 1.637871 1.928455 1.955224 1.939466 1.989032 1.576360 1.460367 1.519338 1.741544 1.897583 1.735771 1.905499 2.048845 1.490648 1.745123 1.842723 1.832108 1.776679 1.518912 1.771497 2.143038 2.085325 1.980495 2.028538 1.844600 2.176643 2.375324 2.220839 1.842779 2.301451 2.074178 2.272445 1.672784 2.018945 1.884569 2.059398 2.282517 2.023311 2.173366 2.339022 2.295452 2.475199 2.151507 2.448745 2.333237 2.405262 2.290726 2.362643 2.329355 2.324133 2.133043 2.400870 2.384842 2.580888 2.539829 2.776548 2.863816 2.674886 2.744576 2.707504 2.857444 3.158287 2.810057 2.847042 2.970865 2.819427 2.817765 2.934011 2.721078 2.864557 2.896405 2.853078 2.808124 2.947549 2.973162 2.855272 2.640512 2.878049 2.947088 2.887698 2.873739 2.932007 2.772277 2.964947 2.898979 2.965671 3.023332 3.043292 3.645789 3.747376 3.555941 4.060207 3.733124 4.731159 4.871950 5.150794 5.093018 57.403155 57.411753 57.401472 57.397163 57.409172 57.400368 57.390483 57.373359 57.394210 80.070323 80.072834 80.071435 80.069296 105.852028 105.847329 105.842144 105.845186 8.663036896337D+02 PT5365.100S 2017-09-10T19:18:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O N N N N C C C C C C C C C H H H H H H H H H H H H H H -0.220489 -0.426720 -0.419008 -0.417558 -0.149641 -0.086736 -0.376480 -0.630190 -0.184665 -0.215277 -0.159160 -0.077053 -0.407010 0.005132 -0.010746 -0.401933 0.141014 0.308581 0.264465 0.301665 0.276807 0.227358 0.193594 0.356560 0.360221 0.277767 0.346487 0.229949 0.254501 0.314247 0.324317 0.00000 -14.03410 -13.99376 -13.96795 -10.00714 -10.00338 -9.99908 -9.96109 -9.96100 -9.95552 -9.95115 -9.94785 -9.91865 -0.97785 -0.93557 -0.93316 -0.92410 -0.89651 -0.87762 -0.82603 -0.79179 -0.71885 -0.71080 -0.67594 -0.62941 -0.60957 -0.59128 -0.54404 -0.54101 -0.52173 -0.49492 -0.48846 -0.47887 -0.46182 -0.45192 -0.44382 -0.42893 -0.41934 -0.41034 -0.40624 -0.39242 -0.38193 -0.37743 -0.36711 -0.36081 -0.34339 -0.32264 -0.31293 -0.30597 -0.29142 -0.27865 -0.27794 -0.25154 -0.23392 -0.22749 -0.22512 -0.22089 -0.21159 -0.19454 -0.18494 -0.06952 -0.03274 0.01768 0.03232 0.04428 0.05284 0.06380 0.07044 0.08723 0.09529 0.10341 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13245 0.85927 0.94979 0.91877 1.04245 1.19765 1.15609 0.26252 0.37440 0.37903 1.13233 0.85944 0.93968 0.92391 1.14560 1.29003 1.00672 0.34196 0.49728 0.32084 1.13236 0.85943 0.94714 0.91319 1.19771 1.24783 0.98928 0.44943 0.47931 0.21930 1.13236 0.85950 0.94383 0.92280 1.32827 0.98344 1.12131 0.51394 0.23729 0.41572 1.15924 0.83097 0.82953 0.71645 0.99664 0.98816 1.08394 0.19384 0.09278 0.31579 1.15961 0.83049 0.87395 0.71430 1.02055 0.97026 0.98096 0.17114 0.05384 0.30182 1.15959 0.83067 0.85219 0.82064 1.07860 0.95168 0.95458 0.30950 0.23503 0.33588 1.15907 0.83133 0.82009 0.74353 0.97039 1.01922 1.16231 0.20886 0.23294 0.47795 1.17445 0.81401 0.74129 0.57766 0.85000 0.94199 0.75657 0.06474 0.22442 0.01102 1.17445 0.81399 0.74610 0.55813 0.86781 0.81697 0.86451 0.13026 0.02859 0.15697 1.17457 0.81390 0.75397 0.56375 0.77704 0.81503 0.90040 0.03127 0.08636 0.16434 1.17449 0.81390 0.75117 0.56089 0.78793 0.91020 0.84211 0.11341 0.02912 0.13834 1.17439 0.81421 0.74284 0.63139 0.95739 0.75055 0.88729 0.23611 0.05878 0.13682 1.17444 0.81408 0.77504 0.45034 0.97845 0.82326 0.77550 0.03242 0.03317 0.17178 1.17448 0.81432 0.78541 0.21957 0.82602 0.87599 0.81724 0.20376 0.03719 0.16370 1.17421 0.81426 0.73710 0.52221 0.88470 0.92104 0.86656 0.03624 0.18530 0.26005 1.17447 0.81418 0.78241 0.26798 0.86745 0.88381 0.78168 0.02660 0.04740 0.16122 0.51321 0.24548 0.51357 0.21307 0.51599 0.21953 0.51319 0.20585 0.50873 0.22058 0.51273 0.27450 0.43721 0.17802 0.48649 0.16449 0.49937 0.16323 0.48855 0.16058 0.51119 0.25586 0.49689 0.23437 0.49314 0.18580 0.48639 0.17914 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O N N N N C C C C C C C C C H H H H H H H H H H H H H H -0.272411 -0.457804 -0.434981 -0.458450 -0.207337 -0.076916 -0.528369 -0.625691 -0.156159 -0.157778 -0.080628 -0.121560 -0.389761 -0.028476 0.082318 -0.401669 0.192806 0.241309 0.273358 0.264483 0.280960 0.270688 0.212763 0.384776 0.349023 0.337400 0.350874 0.232956 0.268743 0.321059 0.334473 0.00000 1.62994526e+00 -1.86639170e+00 3.36352505e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1429 -4.7439 0.8549 6.3560 -88.5590 -92.7515 -103.8943 -3.5081 1.5029 8.0378 6.5093 2.3168 -8.8260 -3.5081 1.5029 8.0378 177.5403 -36.1963 40.7095 54.2542 -80.1544 -4.5949 6.8655 6.7960 2.8857 -24.3384 -3019.1124 -1172.1051 -495.5395 154.1603 106.4214 242.6114 110.3543 68.7614 103.7907 -739.4588 -640.6854 -276.1748 29.3625 64.7072 100.9433 0 -870.1645852 4.766E-9 4.239E-5 4.8394797,1.7224609,-6.5619406,-2.6081735,1.1173961,5.9758811 C01 [X(C9H14N4O4)] 1.6299453 -1.8663917 0.3363525 @ -0.000084712 -0.000043768 0.000120833 0.000028877 0.000031476 -0.000082469 0.000010574 0.000084947 0.000030003 0.000013166 -0.000009859 -0.000016760 -0.000013483 0.000002050 0.000007765 0.000095503 -0.000013863 0.000002476 0.000086320 -0.000046513 0.000033933 0.000045272 -0.000019927 0.000008439 0.000031896 0.000012175 0.000098780 0.000026892 -0.000023059 -0.000083701 0.000071120 0.000084130 -0.000109806 0.000040644 0.000006418 0.000022952 0.000000563 0.000032508 -0.000060693 -0.000001685 -0.000032231 0.000002261 -0.000060323 0.000080150 0.000010892 0.000010967 0.000019199 0.000007195 -0.000065729 -0.000024975 -0.000024365 -0.000017899 -0.000021293 -0.000019167 0.000000682 0.000002844 -0.000002504 0.000009204 -0.000045282 0.000017443 0.000010052 0.000015717 0.000005868 0.000012203 0.000013949 0.000006685 -0.000018786 -0.000004337 0.000021946 -0.000159381 -0.000053149 0.000003161 -0.000010482 -0.000025032 0.000011771 -0.000005346 0.000005833 0.000002827 -0.000020172 -0.000007878 -0.000004606 -0.000008317 -0.000007416 -0.000006655 -0.000003858 -0.000004693 0.000005787 -0.000015977 -0.000003450 -0.000004207 -0.000007784 -0.000004671 -0.000006084 228.12069999999989 AuxInfo=1/0/N:16,14,13,12,17,10,9,11,15,8,7,6,5,4,3,2,1/CRV:1.3,2.3,5.3,9.3,11.2,12.2/rA:31OOOONN2N2NCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s5s9;s1s10;s4s12;s5;s5s6s7;s14;s6s8s16;s9;s10;s11;s12;s13;s13;s2;s3;s14;s4;s16;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000165844 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H14N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.12069999999989 0 1 AuxInfo=1/0/N:16,14,13,12,17,10,9,11,15,8,7,6,5,4,3,2,1/CRV:1.3,2.3,5.3,9.3,11.2,12.2/rA:31OOOONN2N2NCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s5s9;s1s10;s4s12;s5;s5s6s7;s14;s6s8s16;s9;s10;s11;s12;s13;s13;s2;s3;s14;s4;s16;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16398.inp" -scrdir="/scratch/" chk=000165844-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 000165844 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000076 0.086502 0.024724 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.008785e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1319.1931576066 198 464 198 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.12069999999989 AuxInfo=1/0/N:16,14,13,12,17,10,9,11,15,8,7,6,5,4,3,2,1/CRV:1.3,2.3,5.3,9.3,11.2,12.2/rA:31OOOONN2N2NCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s5s9;s1s10;s4s12;s5;s5s6s7;s14;s6s8s16;s9;s10;s11;s12;s13;s13;s2;s3;s14;s4;s16;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.448985 0.000000 2.988673 3.674351 0.000000 2.909808 4.484768 4.880521 0.000000 2.428187 2.858452 4.690864 3.790490 0.000000 4.836739 4.331037 6.945763 5.739168 2.432772 0.000000 4.273097 2.566001 5.370267 5.787527 2.361527 2.398180 0.000000 6.267109 6.395593 8.826064 6.509119 4.137915 2.325314 4.719749 0.000000 2.435103 1.439887 2.515360 4.311540 2.643870 4.620861 2.925148 6.670260 0.000000 2.359210 2.450283 1.467196 3.818543 3.669989 5.913974 4.446144 7.760792 1.557102 0.000000 1.460152 2.538701 3.244698 3.821137 1.524589 3.800253 2.865552 5.611984 1.583372 2.466105 0.000000 1.506274 3.182109 2.475963 2.418264 3.312940 5.703627 4.854310 7.187693 2.428915 1.539333 2.396024 0.000000 2.534313 3.225501 3.813784 1.475170 3.419928 5.524939 4.992243 6.776616 3.141564 2.564067 3.146941 1.528904 0.000000 2.685672 3.962581 5.460627 3.219503 1.381834 2.797550 3.613201 3.678044 3.767414 4.431050 2.504760 3.591347 3.417775 0.000000 3.782123 3.057017 5.609521 5.054678 1.438518 1.385971 1.329629 3.606798 3.247567 4.597485 2.572479 4.568206 4.571384 2.436118 0.000000 4.055319 4.971035 6.830608 4.150516 2.411454 2.448032 4.130854 2.453856 4.992552 5.767933 3.777600 4.934388 4.553383 1.382749 2.813143 0.000000 4.939691 5.106640 7.453499 5.378157 2.764100 1.350104 3.604174 1.376247 5.312007 6.387093 4.250724 5.847927 5.516221 2.412301 2.369566 1.446024 0.000000 3.164791 2.117917 2.550121 5.370754 3.339580 5.048814 3.053364 7.223562 1.108601 2.189583 2.197759 3.321122 4.214701 4.577865 3.674195 5.750248 5.903028 0.000000 3.354138 2.510035 2.054049 4.165238 4.400479 6.491072 4.899247 8.359636 2.192923 1.098965 3.394470 2.235122 2.753673 5.158887 5.186027 6.432323 7.006125 2.758046 0.000000 2.076890 3.334337 3.537476 4.764836 2.113809 3.973744 3.044544 5.790594 2.240543 3.174607 1.105005 3.255091 4.198810 3.064674 2.844905 4.191259 4.504278 2.337807 4.169124 0.000000 2.079020 4.236972 2.597118 2.650211 4.259744 6.672758 5.906708 8.020256 3.386451 2.214838 3.283016 1.101844 2.175629 4.352914 5.580744 5.671547 6.710864 4.131466 2.801271 3.963506 0.000000 2.828007 2.483838 4.190245 2.152389 2.851301 4.702426 4.144500 6.070058 2.811740 2.767150 2.911770 2.179962 1.107525 3.040313 3.769507 4.064639 4.814789 3.914874 2.888830 4.016191 3.096560 0.000000 3.465754 3.656357 3.997710 2.137671 4.447741 6.480373 5.766912 7.753220 3.719810 2.837003 4.073002 2.144160 1.110666 4.507863 5.499141 5.590825 6.517744 4.727518 2.620140 5.113259 2.492146 1.801035 0.000000 3.865178 1.053480 4.403616 5.099956 2.624331 3.577577 1.581766 5.772513 1.947938 3.312039 2.648383 3.954014 4.007878 3.868437 2.339639 4.691801 4.545384 2.318321 3.517417 3.230933 5.032729 3.154781 4.575193 0.000000 2.601434 4.099906 0.992920 4.895188 4.497910 6.774965 5.394909 8.562854 2.750262 2.013680 2.994592 2.559018 4.056060 5.185032 5.495647 6.548913 7.211604 2.735661 2.878141 3.060358 2.568084 4.476452 4.441017 4.685755 0.000000 2.188252 4.275514 5.106141 2.405261 2.097793 3.888240 4.447743 4.614739 3.883352 4.157522 2.632070 3.013706 2.891929 1.092887 3.399407 2.181298 3.435371 4.765924 4.915333 3.264740 3.575583 2.878380 3.981445 4.428262 4.789587 0.000000 3.823463 4.897753 5.724082 0.989802 4.295539 5.949647 6.179073 6.508765 4.979131 4.564163 4.569292 3.286147 2.025563 3.621451 5.413019 4.295455 5.492130 6.073438 4.750607 5.555308 3.557520 2.423709 2.410469 5.481439 5.817809 2.961778 0.000000 4.649961 5.897484 7.541419 4.256698 3.398016 3.439025 5.218342 2.750841 5.894396 6.495606 4.644522 5.470370 4.976169 2.151272 3.903693 1.091438 2.231856 6.705032 7.149120 5.067530 6.068404 4.634090 5.971981 5.706811 7.226544 2.531518 4.275183 0.000000 5.286899 3.402524 6.314330 6.718556 3.255374 2.491380 1.031435 4.712437 3.894522 5.425669 3.874450 5.879808 5.951155 4.388332 1.958921 4.654940 3.826375 3.892123 5.811560 3.938608 6.936668 5.043726 6.696474 2.354069 6.349804 5.314019 7.040693 5.727808 0.000000 6.682673 7.133514 9.397851 6.641778 4.761768 3.262152 5.638394 1.015816 7.362595 8.331502 6.218075 7.597896 7.115314 4.035140 4.454668 2.676686 2.096428 7.983571 8.944365 6.425228 8.346901 6.501965 8.087217 6.598463 9.098455 4.819366 6.570601 2.550660 5.698138 0.000000 6.956893 6.728768 9.349770 7.365751 4.693037 2.490982 4.788218 1.018416 7.084944 8.298917 6.137587 7.877701 7.502332 4.472290 3.874681 3.365622 2.063402 7.533280 8.866248 6.239636 8.765250 6.714714 8.455738 5.984355 9.112507 5.474119 7.369545 3.761821 4.559716 1.762196 0.000000 C9H14N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.12069999999989 AuxInfo=1/0/N:16,14,13,12,17,10,9,11,15,8,7,6,5,4,3,2,1/CRV:1.3,2.3,5.3,9.3,11.2,12.2/rA:31OOOONN2N2NCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s5s9;s1s10;s4s12;s5;s5s6s7;s14;s6s8s16;s9;s10;s11;s12;s13;s13;s2;s3;s14;s4;s16;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8489034 0.3284936 0.2689904 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7825 LenP2D= 26155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.70D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -869.849515955862 -869.945272206438 -0.095756250576 -870.080634984923 -0.135362778486 -868.016220443060 2.064414541863 -869.928896628557 -1.912676185496 -870.147500260335 -0.218603631779 -870.162129645679 -0.014629385344 -870.164227236157 -0.002097590477 -870.164585988430 -0.000358752273 -870.164591950447 -0.000005962017 -870.164512462439 0.000079488008 -870.164511078946 0.000001383493 -870.164513112161 -0.000002033215 -870.164513108806 0.000000003355 -870.164513155334 -0.000000046528 -870.164513159863 -0.000000004529 -870.164513159971 -0.000000000107 -870.164513160005 -0.000000000034 -870.164513160007 -0.000000000002 -870.164513160 19 8.663040013583e+02 -4.675392605436e+03 1.619730933311e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023967. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.93D-15 1.04D-09 XBig12= 3.27D+02 9.75D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.93D-15 1.04D-09 XBig12= 9.20D+01 1.64D+00. 93 vectors produced by pass 2 Test12= 8.93D-15 1.04D-09 XBig12= 2.74D-01 5.94D-02. 93 vectors produced by pass 3 Test12= 8.93D-15 1.04D-09 XBig12= 1.61D-04 8.88D-04. 73 vectors produced by pass 4 Test12= 8.93D-15 1.04D-09 XBig12= 3.61D-08 1.76D-05. 5 vectors produced by pass 5 Test12= 8.93D-15 1.04D-09 XBig12= 3.03D-12 1.19D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.04D-09 XBig12= 7.94D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 452 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.356 14.994 143.622 1.183 -4.685 91.619 323.002 48.472 284.419 3.052 -25.203 160.640 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2084.900S 2017-09-10T19:27:38.000+02:00 -18.78895 -18.77153 -18.76126 -18.71828 -14.06452 -14.03410 -13.99375 -13.96795 -10.00713 -10.00337 -9.99908 -9.96111 -9.96099 -9.95552 -9.95114 -9.94785 -9.91867 -0.97784 -0.93557 -0.93316 -0.92410 -0.89651 -0.87762 -0.82603 -0.79179 -0.71886 -0.71080 -0.67594 -0.62941 -0.60957 -0.59128 -0.54404 -0.54101 -0.52173 -0.49492 -0.48846 -0.47887 -0.46182 -0.45192 -0.44382 -0.42893 -0.41934 -0.41034 -0.40623 -0.39241 -0.38193 -0.37744 -0.36711 -0.36082 -0.34339 -0.32264 -0.31293 -0.30598 -0.29142 -0.27865 -0.27794 -0.25153 -0.23392 -0.22749 -0.22513 -0.22089 -0.21159 -0.19454 -0.18495 -0.06953 -0.03274 0.01767 0.03231 0.04428 0.05285 0.06381 0.07044 0.08724 0.09529 0.10341 0.10553 0.11464 0.11941 0.12853 0.13412 0.13833 0.14654 0.14919 0.16934 0.17624 0.18194 0.18658 0.20024 0.20355 0.21744 0.22486 0.23427 0.24130 0.25078 0.25114 0.25979 0.26566 0.28145 0.29713 0.31063 0.31461 0.32675 0.33450 0.34787 0.35807 0.36472 0.37547 0.37660 0.37797 0.38556 0.39233 0.39690 0.40233 0.40999 0.41751 0.42736 0.42829 0.43722 0.45680 0.45913 0.47846 0.49382 0.50092 0.52225 0.53774 0.54167 0.54912 0.58226 0.59948 0.61598 0.62359 0.64114 0.65235 0.65586 0.67916 0.69695 0.72005 0.74721 0.76476 0.79345 0.80749 0.82720 0.83963 0.84926 0.85927 0.86646 0.87669 0.89241 0.90245 0.91324 0.92473 0.93910 0.96484 0.97385 0.98632 1.01106 1.02366 1.04279 1.05538 1.06380 1.08293 1.09084 1.10433 1.11085 1.14040 1.19343 1.21332 1.22983 1.26918 1.27958 1.28847 1.31095 1.35232 1.44640 1.47285 1.48459 1.57607 1.66727 1.70237 1.81950 1.85339 22.33559 22.43684 22.44388 22.51383 22.52405 22.57800 22.60886 22.64944 22.69104 31.45185 31.48702 31.53171 31.57041 41.46927 41.51718 41.55376 41.60575 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O N N N N C C C C C C C C C H H H H H H H H H H H H H H -0.272454 -0.457836 -0.434949 -0.458513 -0.207333 -0.076994 -0.528457 -0.625704 -0.156168 -0.158060 -0.080516 -0.121449 -0.389552 -0.028708 0.082639 -0.401552 0.192806 0.241341 0.273426 0.264506 0.280975 0.270612 0.212697 0.384772 0.349036 0.337389 0.350883 0.232909 0.268744 0.321046 0.334465 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N N N N C C C C C C C C C -0.272454 -0.073063 -0.085913 -0.107631 -0.207333 -0.076994 -0.259714 0.029807 0.085172 0.115366 0.183990 0.159526 0.093757 0.308682 0.082639 -0.168643 0.192806 0.00000 1.97218704e+00 1.53458325e+00 -9.50264381e-02 1.89356343e+02 1.49936765e+01 1.43622046e+02 1.18331249e+00 -4.68471245e+00 9.16185309e+01 -15.3763 -12.8285 -4.2278 0.0006 0.0010 0.0010 44.2354 56.4221 87.9521 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.1785 56.3864 87.9421 106.0386 129.0047 159.9071 188.5667 195.0145 215.0635 256.6384 274.2544 285.5184 307.6762 326.4948 370.9958 375.1318 390.6124 425.6974 430.6447 442.5286 469.9903 533.3467 549.0269 554.8597 571.3372 588.5015 678.4545 690.5149 729.8818 751.0307 755.1889 776.6642 777.7011 780.6659 814.6206 883.5676 915.5451 934.9279 947.4964 960.6339 970.1063 980.4028 991.2978 1021.1553 1042.2482 1060.3887 1075.7286 1080.4877 1098.5077 1149.4528 1182.0834 1183.8830 1195.6136 1207.3312 1234.8111 1244.3586 1265.0958 1285.6219 1294.4552 1307.7905 1331.5743 1339.6618 1342.3793 1364.9926 1371.8617 1413.5483 1450.2617 1474.6760 1495.5081 1498.1341 1574.8110 1621.0290 1636.0862 2539.4662 2958.8258 2989.2303 3027.3432 3031.3111 3087.2552 3113.7372 3171.4120 3189.3269 3450.7019 3532.8725 3547.2917 3573.4433 3703.0643 5.7473 4.7285 6.2720 5.8475 3.8895 5.6128 4.4637 4.2449 6.0077 6.3721 1.1414 6.1726 4.3186 4.6811 4.1083 3.5877 1.2653 1.6011 1.6938 4.6018 4.4220 3.1758 2.1195 1.8147 6.3543 5.8074 3.3648 5.0619 3.3111 5.6268 4.4009 1.7505 1.3914 3.5338 4.6991 3.9834 3.1934 2.7125 4.7642 1.8889 2.0755 2.0046 2.6048 4.0947 2.1380 3.2954 2.4996 2.9156 1.3272 1.6455 1.2635 1.3618 1.8593 1.1515 1.2856 1.3656 1.3988 1.9282 1.5139 1.9571 1.1971 1.2754 1.2814 1.7869 1.3448 1.4453 1.4927 1.0770 2.7831 5.5269 3.3208 1.8328 3.6255 1.0729 1.0591 1.0847 1.1026 1.0883 1.0886 1.0882 1.0900 1.0994 1.0749 1.0657 1.0453 1.0665 1.1045 0.0066 0.0089 0.0286 0.0387 0.0381 0.0846 0.0935 0.0951 0.1637 0.2473 0.0506 0.2965 0.2409 0.2940 0.3332 0.2975 0.1137 0.1709 0.1851 0.5310 0.5755 0.5323 0.3764 0.3292 1.2221 1.1850 0.9125 1.4220 1.0393 1.8699 1.4788 0.6221 0.4958 1.2689 1.8373 1.8322 1.5771 1.3970 2.5200 1.0270 1.1508 1.1352 1.5081 2.5157 1.3684 2.1832 1.7042 2.0055 0.9436 1.2809 1.0402 1.1246 1.5660 0.9890 1.1549 1.2458 1.3190 1.8777 1.4946 1.9722 1.2506 1.3486 1.3605 1.9616 1.4912 1.7015 1.8497 1.3799 3.6674 7.3085 4.8523 2.8376 5.7179 4.0767 5.4627 5.7108 5.9539 5.8919 6.1132 6.2163 6.4592 6.5890 7.5411 7.8367 7.7496 8.0242 8.9234 2.7333 3.2135 2.5694 6.8262 4.1241 13.2080 15.0176 6.3332 5.7612 5.0003 156.8139 0.6390 3.7659 14.9745 3.6046 24.0550 126.1878 34.2761 130.8214 17.7491 5.5301 32.7677 69.1188 61.7158 1.7198 3.3112 5.2205 16.3296 11.4797 0.8741 27.0041 142.2641 20.9678 17.5012 3.2937 39.0783 48.8360 31.1771 103.3017 31.2882 27.5704 9.9741 88.7587 22.4618 42.2149 38.7594 21.7956 40.7446 204.4798 44.9194 31.4186 23.7528 157.8507 41.3853 2.5158 17.7514 25.8175 37.6831 33.7374 46.9363 10.4762 16.3667 7.1654 5.1049 65.9104 5.1959 481.5745 11.2838 50.3508 97.6127 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