Gaussian 09 GINC-KIMIK2073 CBGUSER 000291810 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.1799999999999 0 1 AuxInfo=1/0/N:16,14,18,19,15,17,12,11,7,8,6,9,13,5,10,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.1/rA:32O1NN2N2C3C3C3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s5;s7;;s1s2s9;s6;s8s11;s4s9;s6;s9;s8;s13;s15;s17s18;s7;s11;s12;s14;s14;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21116.inp" -scrdir="/scratch/" chk=000291810.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 000291810 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 3 4 5 5 6 6 7 7 8 8 9 9 9 11 11 12 13 14 14 14 15 15 16 16 16 17 17 18 18 19 10 3 5 10 4 13 6 7 11 14 8 20 12 16 10 13 15 12 21 22 17 23 24 25 18 26 27 28 29 19 30 19 31 32 1.2087 1.3675 1.4626 1.4542 1.2472 1.4314 1.4109 1.4002 1.4037 1.4913 1.4025 1.0894 1.4037 1.4933 1.4783 1.4144 1.4076 1.3952 1.09 1.0889 1.4075 1.0995 1.1024 1.0976 1.3901 1.0941 1.0996 1.1005 1.0976 1.3902 1.0915 1.4084 1.0902 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 3 2 2 6 5 5 11 5 5 8 7 7 12 10 10 13 1 1 2 6 6 12 8 8 11 4 4 9 6 6 6 23 23 24 9 9 18 8 8 8 27 27 28 13 13 19 15 15 19 17 17 18 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 5 10 10 4 13 6 7 7 11 14 14 8 20 20 12 16 16 13 15 15 2 9 9 12 21 21 11 22 22 9 17 17 23 24 25 24 25 25 18 26 26 27 28 29 28 29 29 19 30 30 19 31 31 18 32 32 116.0037 123.2604 120.7356 122.7266 122.2695 120.4408 117.7268 121.8311 117.5214 121.9332 120.5451 119.5821 120.229 120.1846 119.2726 119.751 120.9763 119.8928 120.652 119.4552 120.2485 126.8518 112.8996 121.2485 119.3456 119.4058 120.543 119.9172 119.5397 118.9506 120.3167 120.7327 111.6457 110.9419 112.6708 107.2318 107.0211 107.0333 119.6489 119.1046 121.2465 111.4404 111.0287 112.8276 107.1838 107.0404 107.0192 118.8564 119.5325 121.6111 120.4997 120.0415 119.4588 120.8071 119.8417 119.3512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 10 3 3 10 10 3 3 5 5 2 3 3 2 2 7 7 2 2 6 6 5 5 14 14 5 5 5 11 11 11 5 5 20 20 7 7 16 16 7 7 7 12 12 12 13 13 15 15 10 10 15 15 10 10 13 13 6 6 21 21 4 4 9 9 9 9 26 26 13 13 30 30 15 15 31 31 2 2 2 2 2 2 2 2 2 2 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 3 3 5 5 5 5 10 10 10 10 4 13 13 6 6 6 6 7 7 7 7 11 11 11 11 14 14 14 14 14 14 8 8 8 8 12 12 12 12 16 16 16 16 16 16 10 10 10 10 13 13 13 13 15 15 15 15 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 4 6 7 6 7 1 9 1 9 13 9 17 11 14 11 14 8 20 8 20 12 21 12 21 23 24 25 23 24 25 12 16 12 16 11 22 11 22 27 28 29 27 28 29 1 2 1 2 4 17 4 17 18 26 18 26 8 22 8 22 19 30 19 30 19 31 19 31 18 32 18 32 17 32 17 32 -179.9809 -0.1766 -69.1527 111.2424 111.0377 -68.5672 -179.7181 0.2663 0.0773 -179.9384 0.0225 0.0114 -179.9621 -179.804 0.3893 -0.2157 179.9776 179.5001 0.2486 -0.0989 -179.3505 0.2825 -179.8552 -179.908 -0.0457 -52.6729 66.8736 -173.1418 127.5262 -112.9273 7.0572 0.3498 -179.5413 179.6017 -0.2894 -0.286 179.8519 179.6037 -0.2584 -56.486 62.9218 -176.9429 123.6249 -116.9674 3.1679 179.7586 -0.2245 -0.2085 179.8084 0.102 -179.9247 -179.9305 0.0428 179.9443 -0.0525 -0.023 179.9803 -0.0361 179.8265 -179.8983 -0.0357 179.9458 -0.0862 -0.0272 179.9409 -0.0118 -179.9958 179.9849 0.0009 -0.0081 179.9858 -179.9754 0.0185 0.0278 -179.9661 -179.9881 0.018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 192 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= 9870 NPrTT= 51159 LenC2= 8771 LenP2D= 28792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.56D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00795 0.00854 0.01099 0.01341 0.01546 0.01595 0.01633 0.01676 0.01831 0.01886 0.02044 0.02047 0.02052 0.02069 0.02079 0.02091 0.02101 0.02108 0.02109 0.02125 0.02154 0.02189 0.02404 0.04354 0.07194 0.07253 0.07260 0.07287 0.12232 0.15745 0.15965 0.15998 0.15999 0.16000 0.16000 0.16000 0.16002 0.16006 0.16013 0.16040 0.16143 0.16440 0.21969 0.22145 0.22592 0.22871 0.23644 0.24593 0.24759 0.24918 0.24986 0.25070 0.25229 0.26321 0.28599 0.29983 0.33015 0.33219 0.33526 0.33649 0.33717 0.33795 0.33963 0.34174 0.34352 0.34623 0.34630 0.34731 0.34802 0.34869 0.34935 0.35250 0.35414 0.37482 0.37923 0.40361 0.41453 0.41509 0.42602 0.43711 0.44467 0.45177 0.45885 0.46135 0.46303 0.47068 0.51271 0.61412 0.98321 RFO step: Lambda=-5.03491979D-08. 1 2 0.00114988 0.00000059 0.00000043 0.00000002 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 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 2.38655 2.72407 2.74459 2.70899 2.46766 2.68546 2.68827 2.66432 2.67576 2.86590 2.67385 2.06951 2.67668 2.86935 2.79089 2.69661 2.67817 2.66895 2.07168 2.07210 2.68430 2.08972 2.08695 2.08436 2.65768 2.06819 2.08992 2.09047 2.08519 2.65460 2.06751 2.69131 2.06932 2.06929 1.97479 2.19194 2.11637 2.08097 2.10659 2.09161 2.06375 2.12782 2.03452 2.13997 2.10862 2.11056 2.07915 2.09340 2.05476 2.10631 2.12211 2.08643 2.10679 2.08996 2.13334 2.18241 1.96742 2.12706 2.07043 2.08567 2.11153 2.08488 2.08674 2.13283 2.05071 2.09965 1.94718 1.94097 1.92957 1.86706 1.88478 1.89177 2.08975 2.06627 2.12717 1.94518 1.93992 1.94402 1.86942 1.88149 1.88049 2.08416 2.06630 2.13273 2.10168 2.09262 2.08889 2.10118 2.09222 2.08979 3.13345 -0.02191 -1.05445 2.08151 2.10024 -1.04699 -3.12535 0.02119 0.00144 -3.13521 0.00867 0.00215 -3.14029 3.12181 -0.03267 -0.01394 3.11477 -3.13037 0.02466 0.00547 -3.12269 0.00911 -3.14149 -3.11985 0.01274 -0.84358 1.23942 -2.94132 2.28459 -1.91559 0.18686 0.00817 -3.12934 3.13622 -0.00130 -0.01293 3.13765 3.12454 -0.00806 -0.98322 1.10073 -3.08526 2.16261 -2.03662 0.06057 3.13746 -0.00924 -0.00693 3.12955 -0.00156 3.14090 -3.14039 0.00208 -3.13919 0.00215 -0.00040 3.14094 0.00426 3.13685 -3.12825 0.00434 3.14031 -0.00118 -0.00211 3.13959 -0.00122 3.14115 3.14063 -0.00018 0.00049 -3.14114 -3.14122 0.00034 0.00119 -3.14037 -3.14119 0.00044 0.00002 -0.00012 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00051 0.00007 -0.00001 0.00010 -0.00016 -0.00003 0.00004 0.00002 -0.00005 -0.00004 -0.00004 0.00000 -0.00005 -0.00003 0.00003 -0.00001 -0.00004 -0.00001 -0.00002 0.00007 -0.00003 -0.00001 0.00000 -0.00006 0.00000 -0.00001 0.00000 -0.00001 -0.00008 0.00000 0.00003 -0.00001 0.00000 -0.00006 -0.00005 0.00011 0.00010 0.00000 0.00006 -0.00007 0.00001 -0.00002 0.00019 -0.00017 -0.00004 0.00006 -0.00003 0.00005 -0.00005 0.00000 -0.00007 0.00002 0.00005 0.00000 -0.00007 0.00007 0.00004 -0.00002 -0.00002 -0.00005 0.00004 0.00001 -0.00005 0.00012 -0.00007 0.00006 0.00003 0.00000 -0.00003 -0.00003 -0.00004 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00006 -0.00002 -0.00004 -0.00005 0.00001 -0.00006 0.00005 -0.00001 0.00003 -0.00002 0.00003 0.00003 -0.00006 -0.00002 -0.00031 0.00074 0.00080 0.00101 0.00107 0.00041 0.00038 0.00011 0.00007 -0.00001 0.00021 0.00006 -0.00011 -0.00017 -0.00016 -0.00023 0.00012 0.00017 0.00017 0.00022 0.00001 0.00000 0.00007 0.00006 0.00165 0.00168 0.00165 0.00159 0.00162 0.00159 -0.00002 -0.00005 -0.00007 -0.00009 -0.00013 0.00000 -0.00011 0.00003 0.00016 0.00016 0.00016 0.00014 0.00014 0.00014 -0.00020 -0.00016 -0.00016 -0.00012 -0.00011 0.00004 -0.00015 0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00014 0.00001 0.00015 0.00002 0.00013 0.00010 -0.00002 -0.00006 -0.00006 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00003 0.00006 0.00005 0.00002 0.00000 -0.00002 0.00004 -0.00008 0.00000 0.00004 0.00000 0.00000 -0.00002 0.00003 0.00003 0.00002 0.00001 -0.00001 0.00001 0.00002 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0.00014 -0.00009 -0.00009 -0.00014 -0.00015 0.00013 -0.00010 0.00018 -0.00005 0.00004 0.00006 -0.00001 0.00001 -0.00014 0.00005 -0.00012 0.00007 -0.00018 -0.00015 0.00004 0.00007 0.00009 0.00000 0.00007 -0.00002 0.00004 -0.00002 0.00000 -0.00006 -0.00011 -0.00004 -0.00002 0.00005 0.00001 -0.00058 0.00007 0.00003 0.00010 -0.00017 -0.00005 0.00007 0.00005 -0.00002 -0.00004 -0.00005 0.00001 -0.00003 -0.00004 0.00005 0.00000 -0.00003 0.00000 -0.00002 0.00005 -0.00001 -0.00001 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00001 0.00005 0.00000 0.00000 -0.00003 -0.00006 0.00009 0.00019 -0.00009 0.00001 -0.00002 0.00001 -0.00004 0.00025 -0.00021 -0.00002 0.00006 -0.00005 0.00004 -0.00005 0.00001 -0.00005 -0.00002 0.00007 0.00004 -0.00008 0.00004 0.00006 -0.00006 0.00000 -0.00006 0.00003 0.00003 -0.00003 0.00010 -0.00007 0.00009 0.00006 -0.00005 -0.00006 -0.00003 -0.00002 -0.00004 -0.00001 0.00005 0.00003 0.00001 0.00006 -0.00002 -0.00004 -0.00004 0.00000 -0.00005 0.00005 -0.00001 0.00004 -0.00004 0.00004 0.00003 -0.00008 -0.00003 -0.00045 0.00140 0.00127 0.00180 0.00167 0.00051 0.00048 0.00006 0.00003 0.00015 0.00005 0.00012 -0.00019 -0.00028 -0.00005 -0.00014 0.00021 0.00025 0.00008 0.00011 0.00001 -0.00002 0.00010 0.00007 0.00194 0.00197 0.00196 0.00185 0.00188 0.00186 -0.00007 -0.00003 -0.00010 -0.00006 0.00003 -0.00003 -0.00001 -0.00007 0.00025 0.00024 0.00023 0.00029 0.00028 0.00027 -0.00029 -0.00026 -0.00030 -0.00027 0.00001 -0.00006 0.00003 -0.00005 0.00003 0.00004 0.00002 0.00002 0.00000 0.00005 0.00003 0.00008 -0.00005 -0.00005 0.00002 0.00002 0.00003 -0.00001 0.00003 -0.00001 0.00003 0.00000 0.00003 0.00000 -0.00006 -0.00002 -0.00001 0.00002 2.38657 2.72349 2.74466 2.70902 2.46776 2.68529 2.68823 2.66439 2.67582 2.86588 2.67381 2.06946 2.67669 2.86932 2.79085 2.69666 2.67818 2.66891 2.07168 2.07208 2.68435 2.08970 2.08694 2.08436 2.65763 2.06819 2.08992 2.09047 2.08519 2.65452 2.06751 2.69136 2.06931 2.06929 1.97476 2.19188 2.11647 2.08115 2.10650 2.09162 2.06373 2.12783 2.03448 2.14021 2.10842 2.11054 2.07921 2.09335 2.05480 2.10626 2.12212 2.08638 2.10677 2.09003 2.13338 2.18233 1.96746 2.12712 2.07037 2.08566 2.11147 2.08491 2.08676 2.13280 2.05081 2.09958 1.94727 1.94103 1.92952 1.86700 1.88475 1.89175 2.08971 2.06626 2.12722 1.94520 1.93993 1.94408 1.86940 1.88145 1.88045 2.08415 2.06626 2.13278 2.10167 2.09267 2.08885 2.10123 2.09225 2.08971 3.13342 -0.02236 -1.05305 2.08277 2.10203 -1.04532 -3.12484 0.02167 0.00150 -3.13518 0.00882 0.00220 -3.14016 3.12162 -0.03294 -0.01399 3.11463 -3.13016 0.02491 0.00555 -3.12257 0.00913 -3.14150 -3.11975 0.01281 -0.84164 1.24139 -2.93936 2.28645 -1.91371 0.18872 0.00811 -3.12937 3.13612 -0.00135 -0.01290 3.13763 3.12453 -0.00813 -0.98297 1.10097 -3.08503 2.16290 -2.03634 0.06084 3.13717 -0.00950 -0.00723 3.12928 -0.00155 3.14084 -3.14036 0.00203 -3.13915 0.00219 -0.00038 3.14096 0.00426 3.13691 -3.12822 0.00443 3.14026 -0.00123 -0.00209 3.13961 -0.00119 3.14114 3.14066 -0.00019 0.00052 -3.14114 -3.14118 0.00034 0.00113 -3.14039 -3.14120 0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000013 0.003714 0.001150 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.250406e-08 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 2 2 2 3 4 5 5 6 6 7 7 8 8 9 9 9 11 11 12 13 14 14 14 15 15 16 16 16 17 17 18 18 19 10 3 5 10 4 13 6 7 11 14 8 20 12 16 10 13 15 12 21 22 17 23 24 25 18 26 27 28 29 19 30 19 31 32 1.2629 1.4415 1.4524 1.4335 1.3058 1.4211 1.4226 1.4099 1.416 1.5166 1.4149 1.0951 1.4164 1.5184 1.4769 1.427 1.4172 1.4123 1.0963 1.0965 1.4205 1.1058 1.1044 1.103 1.4064 1.0944 1.1059 1.1062 1.1034 1.4048 1.0941 1.4242 1.095 1.095 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 5 2 3 2 2 6 5 5 11 5 5 8 7 7 12 10 10 13 1 1 2 6 6 12 8 8 11 4 4 9 6 6 6 23 23 24 9 9 18 8 8 8 27 27 28 13 13 19 15 15 19 17 17 18 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 5 10 10 4 13 6 7 7 11 14 14 8 20 20 12 16 16 13 15 15 2 9 9 12 21 21 11 22 22 9 17 17 23 24 25 24 25 25 18 26 26 27 28 29 28 29 29 19 30 30 19 31 31 18 32 32 113.147 125.5889 121.2593 119.2306 120.6987 119.8403 118.2439 121.9149 116.5696 122.611 120.8152 120.9262 119.1266 119.9427 117.729 120.6826 121.5879 119.5438 120.7102 119.7459 122.2314 125.043 112.725 121.8713 118.6267 119.5 120.9819 119.4548 119.5613 122.202 117.4971 120.3009 111.5654 111.2093 110.5561 106.9745 107.99 108.3906 119.7337 118.3883 121.878 111.4504 111.1491 111.384 107.1101 107.8014 107.7441 119.4133 118.3903 122.1964 120.4171 119.8985 119.6843 120.3889 119.8751 119.736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 10 3 3 10 10 3 3 5 5 2 3 3 2 2 7 7 2 2 6 6 5 5 14 14 5 5 5 11 11 11 5 5 20 20 7 7 16 16 7 7 7 12 12 12 13 13 15 15 10 10 15 15 10 10 13 13 6 6 21 21 4 4 9 9 9 9 26 26 13 13 30 30 15 15 31 2 2 2 2 2 2 2 2 2 2 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 3 3 5 5 5 5 10 10 10 10 4 13 13 6 6 6 6 7 7 7 7 11 11 11 11 14 14 14 14 14 14 8 8 8 8 12 12 12 12 16 16 16 16 16 16 10 10 10 10 13 13 13 13 15 15 15 15 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 4 6 7 6 7 1 9 1 9 13 9 17 11 14 11 14 8 20 8 20 12 21 12 21 23 24 25 23 24 25 12 16 12 16 11 22 11 22 27 28 29 27 28 29 1 2 1 2 4 17 4 17 18 26 18 26 8 22 8 22 19 30 19 30 19 31 19 31 18 32 18 32 17 32 17 179.5336 -1.2552 -60.4157 119.2615 120.3348 -59.9881 -179.0692 1.2142 0.0822 -179.6343 0.4968 0.1231 -179.9253 178.8665 -1.8716 -0.7985 178.4634 -179.3569 1.4131 0.3132 -178.9168 0.5221 -179.994 -178.754 0.73 -48.3337 71.0136 -168.5253 130.8976 -109.7551 10.706 0.4682 -179.298 179.6919 -0.0743 -0.7409 179.7742 179.0231 -0.4618 -56.3344 63.0674 -176.7725 123.9086 -116.6896 3.4704 179.7634 -0.5295 -0.3969 179.3102 -0.0896 179.9602 -179.9309 0.1189 -179.8622 0.1233 -0.0228 179.9627 0.2441 179.7285 -179.2354 0.2489 179.9266 -0.0674 -0.1209 179.8851 -0.0701 179.9748 179.945 -0.0102 0.0279 -179.974 -179.9784 0.0197 0.0681 -179.93 -179.9767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.1799999999999 AuxInfo=1/0/N:16,14,18,19,15,17,12,11,7,8,6,9,13,5,10,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.1/rA:32O1NN2N2C3C3C3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s5;s7;;s1s2s9;s6;s8s11;s4s9;s6;s9;s8;s13;s15;s17s18;s7;s11;s12;s14;s14;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.312239 0.000000 3.563563 1.367500 0.000000 4.047663 2.295588 1.247205 0.000000 2.818651 1.462648 2.400680 3.575792 0.000000 3.777364 2.494165 3.104487 4.278552 1.410851 0.000000 3.150029 2.450641 3.393316 4.503529 1.400213 2.456606 0.000000 4.271564 3.743226 4.611539 5.789082 2.422058 2.836751 1.402457 0.000000 2.406203 2.443996 2.787986 2.451439 3.817160 4.766617 4.513011 5.874263 0.000000 1.208708 1.454172 2.483128 2.844203 2.535354 3.558592 3.182839 4.489293 1.478338 0.000000 4.740593 3.758002 4.392370 5.607362 2.406498 1.403735 2.798534 2.430515 6.062216 4.751314 0.000000 4.947221 4.242263 5.005821 6.243195 2.780058 2.439084 2.421209 1.403655 6.527439 5.129128 1.395232 0.000000 3.642580 2.751421 2.347531 1.431443 4.209710 5.049186 5.038784 6.409933 1.414383 2.504021 6.410192 6.987336 0.000000 4.325186 2.940705 3.171748 4.108087 2.537750 1.491290 3.828947 4.328000 4.806457 3.907480 2.514398 3.802884 4.887271 0.000000 2.931063 3.759375 4.194114 3.738829 5.029233 5.970601 5.589539 6.912339 1.407643 2.507747 7.215913 7.622606 2.437213 5.989186 0.000000 5.169747 4.954376 5.816993 6.925086 3.789044 4.330062 2.505097 1.493339 6.862782 5.522355 3.802903 2.521508 7.463321 5.821314 7.779559 0.000000 4.850273 4.157425 3.610336 2.462503 5.612989 6.409568 6.416996 7.796630 2.452759 3.800870 7.784118 8.387947 1.407457 6.111086 2.825883 8.806452 0.000000 4.316330 4.859840 4.990358 4.222194 6.228672 7.136389 6.835899 8.193221 2.418597 3.777070 8.438793 8.902769 2.790892 7.003170 1.390055 9.055363 2.433479 0.000000 5.104381 5.016585 4.755095 3.723461 6.470327 7.321665 7.186878 8.577701 2.801206 4.279449 8.684845 9.237396 2.408812 7.053523 2.429602 9.510587 1.390240 1.408369 0.000000 3.032567 2.652858 3.561642 4.485396 2.164140 3.439559 1.089448 2.165688 4.258413 3.074130 3.887929 3.412264 4.840517 4.700787 5.220378 2.714549 6.144515 6.426276 6.819357 0.000000 5.626613 4.646150 5.161711 6.335499 3.398993 2.158308 3.888481 3.412960 6.890544 5.633513 1.090005 2.151323 7.181293 2.716456 8.033963 4.671484 8.517700 9.227373 9.439196 4.977892 0.000000 5.931048 5.331161 6.068107 7.310404 3.868928 3.418859 3.409787 2.163462 7.603282 6.189996 2.151849 1.088901 8.075755 4.665597 8.670852 2.736123 9.475644 9.966713 10.323439 4.315540 2.467272 0.000000 3.806490 2.831522 3.214198 3.939893 2.824891 2.154624 4.163981 4.845429 4.203594 3.423052 3.290047 4.484860 4.424370 1.099475 5.247181 6.311623 5.592829 6.243373 6.389320 4.902950 3.551130 5.387839 0.000000 4.830960 3.015241 2.745863 3.571243 2.906957 2.148129 4.216324 4.835734 4.812663 4.156487 3.200732 4.416018 4.571647 1.102409 6.088831 6.304248 5.698160 6.955128 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13243 0.85922 0.97260 0.83746 1.28127 1.07392 1.05884 0.37977 0.28998 0.29301 1.15934 0.83072 0.83326 0.79549 0.97752 1.02311 1.03476 0.21224 0.26152 0.27656 1.16011 0.82978 0.92704 0.78460 1.02600 0.91508 0.88410 0.10888 0.19354 0.19165 1.15986 0.83001 0.90446 0.77261 0.88073 1.01891 0.99955 -0.01581 0.27332 0.27472 1.17433 0.81387 0.75961 0.33465 0.77357 0.94330 0.87029 -0.12964 -0.08790 0.11420 1.17436 0.81390 0.76047 0.37144 0.92459 0.88079 0.79343 -0.10269 -0.06575 0.11196 1.17433 0.81392 0.75197 0.55807 0.93037 0.90228 0.80454 0.09887 0.20592 0.24566 1.17437 0.81401 0.75880 0.36367 0.91672 0.88579 0.79589 -0.25104 -0.07432 0.12121 1.17428 0.81378 0.75188 0.47187 0.90901 0.87052 0.85774 -0.01062 -0.00165 0.03614 1.17444 0.81388 0.78922 0.19100 0.91667 0.80980 0.80158 0.10459 0.12099 0.12582 1.17436 0.81401 0.75374 0.53156 0.91894 0.90561 0.80487 0.06340 0.18898 0.24426 1.17437 0.81401 0.75386 0.54523 0.94001 0.89019 0.79584 0.20090 0.12869 0.21017 1.17436 0.81379 0.76605 0.40598 0.91605 0.83957 0.83580 -0.04849 0.12210 0.13277 1.17414 0.81430 0.72233 0.72901 0.93195 0.89509 0.92843 0.23684 0.18231 0.22044 1.17437 0.81399 0.75580 0.54699 0.92571 0.85717 0.83957 0.02356 0.18781 0.19340 1.17415 0.81429 0.72392 0.72638 0.92424 0.90226 0.92547 0.23323 0.18222 0.22205 1.17437 0.81403 0.75689 0.52955 0.91437 0.86499 0.84653 0.04851 0.17624 0.18686 1.17439 0.81411 0.75712 0.52915 0.93930 0.84898 0.83119 0.05974 0.13606 0.14359 1.17441 0.81412 0.75943 0.51586 0.95234 0.83845 0.82311 0.13902 0.07499 0.10372 0.51635 0.23047 0.51905 0.24232 0.51960 0.24162 0.51065 0.25641 0.50656 0.22912 0.51373 0.25796 0.51038 0.21463 0.51092 0.25673 0.50970 0.25328 0.51376 0.26084 0.51099 0.22242 0.51681 0.24072 0.51627 0.24200 -1.4793 0.7158 0.5118 1.7212 -79.4175 -108.9770 -115.5261 -2.0459 -1.2854 -8.2032 21.8894 -7.6701 -14.2192 -2.0459 -1.2854 -8.2032 -76.5919 1.9265 15.1998 5.5674 15.2812 7.6732 -11.9791 4.0859 11.5455 -24.2301 -5012.6438 -1144.3724 -567.6458 -55.1687 37.6271 -69.7591 -18.6438 -17.7678 -12.9701 -1125.2889 -1104.1676 -288.0106 22.9022 -11.1853 -27.3208 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 0 238.1799999999999 AuxInfo=1/0/N:16,14,18,19,15,17,12,11,7,8,6,9,13,5,10,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.1/rA:32O1NN2N2C3C3C3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s5;s7;;s1s2s9;s6;s8s11;s4s9;s6;s9;s8;s13;s15;s17s18;s7;s11;s12;s14;s14;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.362440 0.000000 3.701182 1.441516 0.000000 4.174568 2.370987 1.305828 0.000000 2.865994 1.452375 2.415230 3.626098 0.000000 3.935499 2.487817 3.016686 4.250330 1.422572 0.000000 3.074115 2.456674 3.482056 4.621770 1.409895 2.476320 0.000000 4.244606 3.767380 4.683875 5.903543 2.457716 2.889152 1.414939 0.000000 2.432700 2.423210 2.849446 2.493407 3.792693 4.777115 4.474408 5.862371 0.000000 1.262910 1.433538 2.556996 2.913684 2.514997 3.603550 3.117872 4.464237 1.476877 0.000000 4.880545 3.755228 4.320017 5.595041 2.414654 1.415951 2.802179 2.461829 6.076822 4.791041 0.000000 5.012942 4.250785 4.998931 6.290741 2.798956 2.472144 2.423509 1.416439 6.531204 5.140017 1.412346 0.000000 3.690577 2.735513 2.370529 1.421083 4.181128 4.999122 5.044433 6.426193 1.426985 2.509143 6.371402 6.974602 0.000000 4.567030 2.962923 3.038527 4.022668 2.578587 1.516569 3.877184 4.405412 4.857375 4.013514 2.550488 3.859267 4.831621 0.000000 2.931624 3.747266 4.264180 3.775807 5.015839 6.016493 5.537265 6.891851 1.417228 2.515462 7.266363 7.643634 2.460006 6.090035 0.000000 5.088848 5.004367 5.947384 7.095275 3.849646 4.407442 2.549546 1.518393 6.855954 5.492121 3.861027 2.562212 7.515039 5.923581 7.742555 0.000000 4.896692 4.155115 3.633883 2.429237 5.597827 6.365876 6.440124 7.829317 2.469699 3.815006 7.752476 8.387393 1.420468 6.049506 2.846838 8.877608 0.000000 4.334966 4.862561 5.059468 4.243262 6.228166 7.174965 6.815857 8.199032 2.442039 3.799483 8.486079 8.934408 2.822812 7.078248 1.406385 9.055110 2.454732 0.000000 5.146538 5.025440 4.806877 3.718164 6.471244 7.324056 7.201426 8.609381 2.830338 4.307087 8.698381 9.261877 2.439462 7.060810 2.456491 9.561571 1.404753 1.424179 0.000000 2.820234 2.650119 3.700425 4.641290 2.165689 3.456340 1.095136 2.179047 4.177349 2.941148 3.897052 3.423394 4.852709 4.743144 5.099085 2.759541 6.177223 6.356028 6.817290 0.000000 5.808448 4.646581 5.058441 6.292189 3.411289 2.166603 3.898405 3.448439 6.921287 5.697263 1.096288 2.172888 7.135576 2.739321 8.113140 4.733713 8.474436 9.295535 9.455233 4.993299 0.000000 6.005474 5.347275 6.061808 7.360422 3.895382 3.456086 3.421219 2.176256 7.617189 6.211581 2.173732 1.096506 8.069822 4.723767 8.704267 2.771756 9.481432 10.010127 10.356924 4.337267 2.493154 0.000000 4.078849 2.824306 3.055801 3.802703 2.844214 2.180757 4.194347 4.916941 4.247182 3.538797 3.344838 4.551849 4.333501 1.105830 5.354560 6.405422 5.492244 6.312150 6.371149 4.916808 3.608885 5.464138 0.000000 5.082834 3.088915 2.632970 3.507904 2.981682 2.175189 4.298128 4.928465 4.898628 4.289755 3.219071 4.466352 4.553639 1.104367 6.215903 6.425702 5.668980 7.057673 6.823361 5.076369 3.398415 5.335165 1.776389 0.000000 5.454540 4.036415 4.118975 5.071254 3.472738 2.165935 4.635480 4.891718 5.896014 5.027951 2.643871 4.050860 5.884668 1.102993 7.074644 6.382881 7.056042 8.058796 8.050630 5.593805 2.376148 4.719924 1.786863 1.790205 0.000000 2.617212 4.112818 4.920508 4.652618 5.178999 6.206908 5.524415 6.792304 2.163616 2.709253 7.342480 7.598460 3.441939 6.425939 1.094440 7.524226 3.941028 2.191224 3.460381 5.037949 8.209733 8.612198 5.671485 6.719975 7.357031 0.000000 5.438109 5.187632 5.979521 7.056142 4.198242 4.924987 2.854260 2.181011 6.949063 5.705616 4.528258 3.316937 7.505475 6.422193 7.847498 1.105940 8.808706 9.086631 9.516623 2.782117 5.436951 3.574784 6.932895 6.765522 6.980417 7.704182 0.000000 4.800911 5.233068 6.351676 7.420005 4.217474 4.907338 2.893964 2.177455 6.797947 5.433697 4.486562 3.272803 7.638952 6.393231 7.509174 1.106229 8.976826 8.851119 9.509911 2.857780 5.378195 3.508355 6.711704 6.990866 6.883030 7.144095 1.779531 0.000000 6.059781 5.906508 6.791655 7.993961 4.635217 4.922607 3.466572 2.178273 7.868910 6.476067 4.079007 2.669531 8.495858 6.410665 8.780399 1.103434 9.875439 10.105366 10.598515 3.828563 4.757865 2.418280 6.987885 6.944200 6.707449 8.550005 1.785169 1.784751 0.000000 5.832013 4.749565 3.918185 2.613842 6.137512 6.788803 7.039812 8.392699 3.448915 4.674263 8.167930 8.871674 2.166242 6.351527 3.940512 9.479663 1.094077 3.460532 2.192746 6.841520 8.824988 9.951537 5.894133 5.795174 7.319155 5.034457 9.357201 9.681129 10.445234 0.000000 5.016118 5.852367 6.136706 5.338097 7.170417 8.131200 7.680137 9.037869 3.435373 4.683388 9.411937 9.814335 3.917814 8.051171 2.170791 9.814099 3.441759 1.095035 2.184492 7.163248 10.225436 10.873403 7.235360 8.087668 9.002853 2.530288 9.856824 9.514664 10.870592 4.364281 0.000000 6.222398 6.089705 5.767495 4.596318 7.539857 8.361850 8.276583 9.686555 3.925309 5.402094 9.747151 10.335062 3.434129 8.023919 3.443875 10.626473 2.169059 2.185038 1.095019 7.874844 10.479969 11.431031 7.325761 7.724980 8.989764 4.363678 10.547178 10.575219 11.668385 2.533254 2.509597 0.000000 0.8955661 0.2178838 0.1935417 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= 210 210 210 210 210 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 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= 9870 NPrTT= 51159 LenC2= 8754 LenP2D= 28700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.96D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -817.374952834583 -816.727616990956 0.647335843627 -817.281281816242 -0.553664825285 -817.485260304570 -0.203978488329 -817.714681014640 -0.229420710069 -817.754811954680 -0.040130940040 -817.759830125888 -0.005018171208 -817.760893602409 -0.001063476521 -817.760998897074 -0.000105294665 -817.761005777385 -0.000006880311 -817.760951837768 0.000053939617 -817.760951718870 0.000000118898 -817.760952123955 -0.000000405085 -817.760952183045 -0.000000059089 -817.760952227232 -0.000000044188 -817.760952232191 -0.000000004959 -817.760952232384 -0.000000000192 -817.760952232391 -0.000000000007 -817.760952232396 -0.000000000005 -817.760952232 19 8.146640750249e+02 -4.557026605715e+03 1.597854950225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.81997618e-01 2.81634348e-01 2.01367075e-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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024455594 0.052753137 0.049479976 0.000028427 0.021679550 0.021609079 0.066381776 -0.020552989 -0.013715685 -0.077105843 -0.015068272 -0.017905110 -0.012181256 0.002759753 -0.002870387 -0.001309946 -0.001610304 0.000459065 -0.002888280 -0.002563655 0.001524286 0.004093156 0.003690052 -0.001870547 0.003068502 0.003044292 0.002782028 -0.015689772 -0.045712180 -0.042651976 0.002095821 -0.005191167 0.002505435 0.004758908 0.001467663 -0.000393771 0.017867681 -0.001677072 -0.000699370 -0.007815817 -0.010949554 0.002003856 0.007606473 0.008448055 0.008246175 0.005501652 0.010516810 -0.003842796 0.002319205 -0.008939036 -0.008103358 -0.008633681 0.005422627 0.004546102 -0.012387114 -0.001002096 -0.001608764 -0.002488962 0.002341559 -0.001535509 0.000922233 -0.003594522 0.001987168 0.004769294 0.001361060 -0.000038922 -0.004259526 0.000662200 0.001967724 -0.002434688 -0.000727966 -0.001351812 0.004290196 -0.000193827 0.001493514 0.000882566 0.000207999 0.000209938 -0.001192782 0.001503305 -0.004087009 -0.001276026 0.003844844 0.001112758 0.003728159 -0.001690920 0.001118554 0.001166639 -0.001534311 -0.001323524 -0.002058533 0.001923267 0.001640461 -0.002214055 -0.000618301 -0.000687580 0.077105843 0.015883562 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -817.775922010653 -817.775934957955 -0.000012947302 -817.775934765309 0.000000192646 -817.775935005820 -0.000000240511 -817.775935021195 -0.000000015375 -817.775935026366 -0.000000005170 -817.775935026549 -0.000000000184 -817.775935026627 -0.000000000077 -817.775935026646 -0.000000000019 -817.775935027 9 8.137721608582e+02 -4.534843794193e+03 1.587364825690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.753623 -14.095979 -14.086768 -14.055365 -10.024011 -9.970205 -9.949924 -9.948808 -9.938613 -9.937429 -9.935970 -9.934847 -9.921961 -9.917453 -9.907694 -9.905901 -9.905520 -9.892337 -9.890111 -1.002468 -0.958589 -0.866996 -0.812130 -0.781478 -0.734739 -0.721939 -0.713880 -0.681804 -0.653393 -0.637596 -0.622638 -0.592901 -0.571226 -0.559265 -0.538470 -0.527011 -0.491593 -0.462967 -0.447205 -0.443689 -0.432473 -0.421465 -0.413208 -0.407837 -0.384305 -0.379958 -0.375073 -0.368123 -0.361001 -0.356822 -0.355309 -0.353092 -0.348614 -0.341035 -0.331541 -0.314433 -0.308966 -0.304898 -0.300135 -0.277201 -0.255249 -0.245671 -0.235714 -0.218146 -0.214192 -0.208343 -0.114135 -0.094549 -0.042513 -0.040994 -0.034485 -0.000442 0.058459 0.083455 0.083699 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1.202446 1.262644 1.268580 1.300241 1.322052 1.338832 1.443418 1.448468 1.476583 1.505834 1.707286 22.255521 22.336258 22.479712 22.545249 22.548175 22.578478 22.583239 22.627612 22.643196 22.652513 22.659237 22.684677 22.697982 22.749698 22.797607 31.375263 31.501862 31.547320 41.556932 29.117067 22.047411 22.044453 22.044788 15.955727 15.952837 15.954813 15.951835 15.955892 15.955690 15.954397 15.954426 15.955359 15.956131 15.953239 15.954689 15.954980 15.955968 15.955751 2.039188 2.535166 2.111826 1.627250 1.564420 1.759145 1.638827 1.554997 1.694866 1.423678 1.827152 1.683325 1.557679 1.662770 1.562610 1.376358 1.454731 1.600485 1.510881 1.351801 1.252241 1.236506 1.453704 1.258240 1.261715 1.291238 1.741566 1.427358 1.038716 1.300671 1.261768 1.393156 1.456417 1.203415 1.507905 1.202741 1.477689 1.173469 1.368434 1.792008 1.423338 1.307858 1.797276 1.955209 1.507495 1.892785 1.790550 1.919299 1.709936 1.509659 1.772170 1.475675 1.960306 2.758787 1.605013 1.329230 1.146008 1.823161 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2.724116 2.783321 3.123363 3.154441 3.056420 3.002676 4.041043 4.199611 5.200988 57.411483 57.410017 57.409123 57.413173 57.402943 57.405579 57.408291 57.401204 57.390103 57.399012 57.394206 57.391003 57.396102 57.382452 57.385152 80.089362 80.070239 80.048316 105.843379 8.137721608582D+02 PT3277.900S 2018-04-10T18:26:39.000+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 32 O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.178514 -0.404510 -0.020770 -0.098372 0.433728 0.337500 -0.485930 0.494912 0.127045 0.152017 -0.399727 -0.453292 0.042038 -0.834841 -0.318376 -0.828215 -0.312338 -0.233623 -0.195459 0.253186 0.238627 0.238786 0.232943 0.264318 0.228310 0.274983 0.232349 0.237026 0.225397 0.266591 0.242476 0.241735 0.00000 -9.97020 -9.94992 -9.94881 -9.93861 -9.93743 -9.93597 -9.93485 -9.92196 -9.91745 -9.90769 -9.90590 -9.90552 -9.89234 -9.89011 -1.00247 -0.95859 -0.86700 -0.81213 -0.78148 -0.73474 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129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75362 -14.09598 -14.08677 -14.05536 -10.02401 -9.97020 -9.94992 -9.94881 -9.93861 -9.93743 -9.93597 -9.93485 -9.92196 -9.91745 -9.90769 -9.90590 -9.90552 -9.89234 -9.89011 -1.00247 -0.95859 -0.86700 -0.81213 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7909 0.4368 0.1901 1.8532 -78.8565 -109.6221 -115.7521 -2.0102 -1.1689 -7.7177 22.5537 -8.2119 -14.3419 -2.0102 -1.1689 -7.7177 -81.5891 2.9125 12.7404 4.3790 16.5534 6.6510 -11.4732 2.8855 10.1660 -23.8516 -5006.8705 -1272.4732 -496.1926 -61.0288 30.4492 -76.5280 -27.0021 -12.0648 -17.8021 -1129.2373 -1116.4776 -298.0300 22.3951 -11.1113 -24.6965 0 -817.775935 7.491E-9 2.282E-5 16.7681533,-6.105311,-10.6628423,-1.4945575,-0.8690365,-5.7379039 C01 [X(C15H13N3O1)] -0.7045928 0.1718558 0.074792 @ -0.000008226 0.000026490 0.000010486 -0.000033415 -0.000090609 -0.000053484 0.000012444 0.000111847 0.000074434 -0.000001149 0.000014761 0.000017219 0.000023261 -0.000029650 0.000008663 -0.000054537 0.000003263 -0.000018535 0.000001540 0.000033861 -0.000008548 -0.000009872 -0.000003478 -0.000001334 -0.000009050 0.000010747 0.000006721 0.000009131 -0.000039949 -0.000027855 0.000014992 0.000008050 -0.000003523 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AuxInfo=1/0/N:16,14,18,19,15,17,12,11,7,8,6,9,13,5,10,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.1/rA:32O1NN2N2C3C3C3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s5;s7;;s1s2s9;s6;s8s11;s4s9;s6;s9;s8;s13;s15;s17s18;s7;s11;s12;s14;s14;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000291810 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H13N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.1799999999999 0 1 AuxInfo=1/0/N:16,14,18,19,15,17,12,11,7,8,6,9,13,5,10,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.1/rA:32O1NN2N2C3C3C3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s5;s7;;s1s2s9;s6;s8s11;s4s9;s6;s9;s8;s13;s15;s17s18;s7;s11;s12;s14;s14;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21833.inp" -scrdir="/scratch/" chk=000291810-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291810 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000115 0.000023 0.071289 0.014618 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.651653e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1315.9309255244 216 508 216 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 238.1799999999999 AuxInfo=1/0/N:16,14,18,19,15,17,12,11,7,8,6,9,13,5,10,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.1/rA:32O1NN2N2C3C3C3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s5;s7;;s1s2s9;s6;s8s11;s4s9;s6;s9;s8;s13;s15;s17s18;s7;s11;s12;s14;s14;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.362439 0.000000 3.701182 1.441517 0.000000 4.174567 2.370987 1.305827 0.000000 2.865994 1.452375 2.415231 3.626098 0.000000 3.935499 2.487817 3.016686 4.250329 1.422572 0.000000 3.074114 2.456674 3.482057 4.621770 1.409895 2.476320 0.000000 4.244606 3.767380 4.683875 5.903543 2.457716 2.889152 1.414939 0.000000 2.432700 2.423210 2.849446 2.493407 3.792693 4.777114 4.474408 5.862371 0.000000 1.262910 1.433538 2.556996 2.913683 2.514998 3.603550 3.117872 4.464237 1.476877 0.000000 4.880545 3.755228 4.320018 5.595041 2.414655 1.415952 2.802179 2.461829 6.076822 4.791041 0.000000 5.012942 4.250785 4.998931 6.290740 2.798956 2.472144 2.423509 1.416439 6.531204 5.140017 1.412345 0.000000 3.690577 2.735513 2.370529 1.421083 4.181128 4.999122 5.044434 6.426193 1.426985 2.509143 6.371403 6.974602 0.000000 4.567029 2.962923 3.038528 4.022668 2.578587 1.516568 3.877183 4.405411 4.857375 4.013514 2.550488 3.859265 4.831621 0.000000 2.931624 3.747266 4.264180 3.775807 5.015839 6.016492 5.537264 6.891851 1.417228 2.515462 7.266363 7.643633 2.460006 6.090035 0.000000 5.088848 5.004366 5.947384 7.095274 3.849646 4.407442 2.549546 1.518392 6.855954 5.492121 3.861026 2.562212 7.515039 5.923580 7.742555 0.000000 4.896691 4.155115 3.633883 2.429237 5.597827 6.365876 6.440124 7.829317 2.469699 3.815006 7.752476 8.387392 1.420467 6.049506 2.846838 8.877608 0.000000 4.334966 4.862562 5.059468 4.243262 6.228167 7.174966 6.815858 8.199033 2.442040 3.799483 8.486080 8.934408 2.822812 7.078249 1.406385 9.055110 2.454732 0.000000 5.146537 5.025440 4.806876 3.718164 6.471244 7.324055 7.201426 8.609381 2.830338 4.307087 8.698382 9.261876 2.439461 7.060810 2.456491 9.561570 1.404753 1.424178 0.000000 2.820234 2.650120 3.700426 4.641290 2.165690 3.456340 1.095137 2.179047 4.177349 2.941149 3.897052 3.423394 4.852709 4.743144 5.099085 2.759540 6.177223 6.356029 6.817290 0.000000 5.808448 4.646580 5.058442 6.292189 3.411289 2.166604 3.898405 3.448439 6.921287 5.697263 1.096287 2.172888 7.135576 2.739320 8.113140 4.733712 8.474436 9.295536 9.455233 4.993299 0.000000 6.005474 5.347276 6.061810 7.360422 3.895382 3.456087 3.421219 2.176256 7.617190 6.211581 2.173732 1.096507 8.069823 4.723767 8.704268 2.771756 9.481432 10.010128 10.356924 4.337267 2.493154 0.000000 4.078848 2.824306 3.055802 3.802703 2.844214 2.180756 4.194347 4.916941 4.247183 3.538797 3.344838 4.551848 4.333501 1.105830 5.354560 6.405421 5.492244 6.312151 6.371149 4.916808 3.608885 5.464138 0.000000 5.082833 3.088914 2.632971 3.507904 2.981682 2.175189 4.298127 4.928464 4.898628 4.289755 3.219071 4.466351 4.553639 1.104367 6.215903 6.425701 5.668980 7.057674 6.823361 5.076369 3.398415 5.335165 1.776389 0.000000 5.454540 4.036414 4.118975 5.071253 3.472738 2.165935 4.635479 4.891718 5.896014 5.027951 2.643872 4.050860 5.884668 1.102993 7.074643 6.382880 7.056041 8.058796 8.050629 5.593806 2.376149 4.719925 1.786862 1.790204 0.000000 2.617212 4.112818 4.920508 4.652618 5.178999 6.206907 5.524416 6.792305 2.163616 2.709252 7.342480 7.598459 3.441939 6.425939 1.094440 7.524226 3.941028 2.191224 3.460380 5.037950 8.209733 8.612199 5.671485 6.719975 7.357031 0.000000 5.438109 5.187632 5.979521 7.056142 4.198243 4.924988 2.854260 2.181011 6.949063 5.705617 4.528258 3.316938 7.505475 6.422192 7.847498 1.105941 8.808705 9.086631 9.516623 2.782117 5.436952 3.574785 6.932895 6.765522 6.980418 7.704182 0.000000 4.800910 5.233068 6.351676 7.420004 4.217474 4.907338 2.893964 2.177455 6.797946 5.433697 4.486561 3.272803 7.638952 6.393230 7.509174 1.106229 8.976825 8.851119 9.509911 2.857779 5.378194 3.508355 6.711703 6.990865 6.883030 7.144094 1.779531 0.000000 6.059781 5.906508 6.791656 7.993961 4.635217 4.922607 3.466572 2.178273 7.868910 6.476067 4.079007 2.669532 8.495858 6.410664 8.780399 1.103434 9.875438 10.105367 10.598515 3.828562 4.757865 2.418280 6.987885 6.944200 6.707449 8.550006 1.785169 1.784751 0.000000 5.832013 4.749565 3.918184 2.613842 6.137512 6.788802 7.039811 8.392699 3.448914 4.674263 8.167930 8.871673 2.166242 6.351527 3.940512 9.479662 1.094077 3.460532 2.192746 6.841520 8.824988 9.951537 5.894133 5.795175 7.319154 5.034457 9.357201 9.681128 10.445234 0.000000 5.016118 5.852368 6.136706 5.338097 7.170417 8.131200 7.680137 9.037870 3.435374 4.683388 9.411938 9.814335 3.917814 8.051172 2.170792 9.814098 3.441759 1.095035 2.184492 7.163249 10.225437 10.873403 7.235361 8.087669 9.002853 2.530288 9.856824 9.514664 10.870592 4.364281 0.000000 6.222398 6.089705 5.767495 4.596318 7.539857 8.361849 8.276583 9.686555 3.925309 5.402093 9.747151 10.335061 3.434128 8.023920 3.443875 10.626472 2.169060 2.185037 1.095019 7.874844 10.479969 11.431032 7.325761 7.724981 8.989764 4.363677 10.547178 10.575219 11.668384 2.533255 2.509597 0.000000 C15H13N3O 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 0 238.1799999999999 AuxInfo=1/0/N:16,14,18,19,15,17,12,11,7,8,6,9,13,5,10,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,19.1/rA:32O1NN2N2C3C3C3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s2;s5;s5;s7;;s1s2s9;s6;s8s11;s4s9;s6;s9;s8;s13;s15;s17s18;s7;s11;s12;s14;s14;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8955662 0.2178838 0.1935417 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= 9870 NPrTT= 51159 LenC2= 8754 LenP2D= 28700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.96D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -817.382534772709 -816.536936912135 0.845597860573 -817.209265098157 -0.672328186021 -817.358976665429 -0.149711567272 -817.735601210302 -0.376624544873 -817.770035319843 -0.034434109542 -817.774257765535 -0.004222445692 -817.775753177054 -0.001495411519 -817.775974435171 -0.000221258117 -817.775990275752 -0.000015840581 -817.775993169889 -0.000002894138 -817.775927151904 0.000066017986 -817.775927329718 -0.000000177815 -817.775927361646 -0.000000031927 -817.775927470105 -0.000000108459 -817.775927499361 -0.000000029257 -817.775927500567 -0.000000001206 -817.775927500653 -0.000000000085 -817.775927500681 -0.000000000028 -817.775927500704 -0.000000000023 -817.775927501 20 8.137722223380e+02 -4.534844031807e+03 1.587364956443e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 402653184 MDV= 127856889 LenX= 127856889 LenY= 127809792 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= 23436 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753413. 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= 23436 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= 1.00D-14 1.01D-09 XBig12= 7.58D+02 1.07D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.00D-14 1.01D-09 XBig12= 2.48D+02 3.08D+00. 96 vectors produced by pass 2 Test12= 1.00D-14 1.01D-09 XBig12= 9.79D-01 9.72D-02. 96 vectors produced by pass 3 Test12= 1.00D-14 1.01D-09 XBig12= 5.66D-04 2.12D-03. 74 vectors produced by pass 4 Test12= 1.00D-14 1.01D-09 XBig12= 1.16D-07 2.79D-05. 12 vectors produced by pass 5 Test12= 1.00D-14 1.01D-09 XBig12= 1.30D-11 4.54D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.01D-09 XBig12= 2.32D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 473 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.275 1.967 172.461 -4.311 -8.719 113.272 556.688 11.307 378.303 -24.818 -58.985 225.324 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2181.100S 2018-04-10T18:35:54.000+02:00 -18.75362 -14.09598 -14.08677 -14.05536 -10.02401 -9.97020 -9.94992 -9.94881 -9.93861 -9.93743 -9.93597 -9.93485 -9.92196 -9.91745 -9.90769 -9.90590 -9.90552 -9.89234 -9.89011 -1.00247 -0.95859 -0.86700 -0.81213 -0.78148 -0.73474 -0.72194 -0.71388 -0.68180 -0.65339 -0.63760 -0.62264 -0.59290 -0.57123 -0.55926 -0.53847 -0.52701 -0.49159 -0.46297 -0.44720 -0.44369 -0.43247 -0.42146 -0.41321 -0.40784 -0.38430 -0.37996 -0.37507 -0.36812 -0.36100 -0.35682 -0.35531 -0.35309 -0.34861 -0.34103 -0.33154 -0.31443 -0.30897 -0.30490 -0.30013 -0.27720 -0.25525 -0.24567 -0.23571 -0.21815 -0.21419 -0.20834 -0.11413 -0.09455 -0.04251 -0.04099 -0.03449 -0.00044 0.05846 0.08345 0.08370 0.09558 0.09914 0.10281 0.11182 0.11566 0.12370 0.13431 0.13558 0.14380 0.14666 0.15139 0.15656 0.16194 0.16462 0.17358 0.18008 0.18374 0.19150 0.19615 0.20736 0.21868 0.22746 0.23320 0.23748 0.24918 0.25052 0.25171 0.26574 0.26899 0.27380 0.27795 0.28425 0.28889 0.30078 0.31252 0.31812 0.32099 0.33352 0.34024 0.34862 0.35418 0.35493 0.35978 0.36737 0.36978 0.37740 0.37883 0.38221 0.38908 0.39313 0.39982 0.40168 0.41249 0.41668 0.42320 0.43133 0.44112 0.44441 0.45439 0.45988 0.46457 0.46938 0.49504 0.50479 0.51894 0.52245 0.54413 0.55381 0.56791 0.58191 0.58745 0.59454 0.60233 0.62479 0.62869 0.64075 0.64757 0.65673 0.68759 0.69629 0.70812 0.71976 0.73927 0.76695 0.78786 0.81739 0.82695 0.83975 0.87498 0.88005 0.89765 0.92486 0.93705 0.94533 0.95051 0.96305 0.97719 0.98150 1.00010 1.00427 1.03584 1.06201 1.06822 1.08595 1.10613 1.11256 1.11788 1.14312 1.16393 1.17472 1.19611 1.20244 1.26265 1.26858 1.30024 1.32206 1.33884 1.44342 1.44846 1.47658 1.50583 1.70729 22.25552 22.33626 22.47971 22.54525 22.54818 22.57848 22.58324 22.62761 22.64320 22.65251 22.65924 22.68468 22.69798 22.74970 22.79761 31.37526 31.50186 31.54732 41.55693 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 O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.223510 -0.391532 -0.023609 -0.095963 0.412971 0.316558 -0.467160 0.470002 0.161379 0.152492 -0.385212 -0.438442 0.036254 -0.812725 -0.314796 -0.813782 -0.301829 -0.228072 -0.202458 0.252985 0.231783 0.232116 0.228459 0.266281 0.221974 0.278784 0.231055 0.237843 0.222403 0.264926 0.240271 0.240553 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N N C C C C C C C C C C C C C C C -0.223510 -0.391532 -0.023609 -0.095963 0.412971 0.316558 -0.214176 0.470002 0.161379 0.152492 -0.153429 -0.206326 0.036254 -0.096010 -0.036012 -0.122481 -0.036903 0.012199 0.038095 0.00000 6.99888543e-01 -1.91423447e-01 7.15786938e-02 3.00275055e+02 1.96733999e+00 1.72460594e+02 -4.31140830e+00 -8.71884780e+00 1.13272149e+02 -6.3718 -3.2659 -0.0009 -0.0008 -0.0007 4.7698 30.8233 37.7197 42.5043 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 30.7063 37.7013 42.4270 74.0830 110.5829 120.7574 138.6583 154.1873 210.8959 223.7298 236.3340 291.5206 308.3649 327.0395 333.1944 421.6542 440.8806 445.2730 455.6897 476.8589 487.7158 509.5192 548.9723 580.1019 603.2597 606.5541 677.4410 679.9736 712.0799 723.7355 742.4650 778.8696 790.4408 811.1415 822.1650 856.8743 883.2821 901.4658 917.6658 948.0146 961.8819 983.9128 991.2247 1009.1313 1010.9190 1019.7603 1046.1982 1048.9139 1050.9819 1099.0056 1152.4262 1165.1793 1182.0488 1191.3883 1219.5393 1226.4497 1273.0025 1282.7107 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