Gaussian 09 GINC-KIMIK2030 CBGUSER 000239440 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:16,17,15,14,12,13,10,7,9,5,8,6,3,4,11,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.1/rA:33OO1C3C3CC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1;s4;s6;s1s2s5;s7s10;s6;s9;s13s14;s8;s8;s5;s5;s7;s8;s9;s10;s12;s13;s14;s16;s16;s16;s17;s17;s17;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32653.inp" -scrdir="/scratch/" chk=000239440.chk nprocshared=4 mem=7GB #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 000239440 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 12 13 13 14 14 15 16 16 16 17 17 17 8 11 11 4 5 7 6 9 11 18 19 10 13 12 20 16 17 21 14 22 12 23 24 15 25 15 26 33 27 28 29 30 31 32 1.482 1.3715 1.2072 1.4397 1.5053 1.3774 1.4204 1.4317 1.5087 1.1135 1.1147 1.4314 1.432 1.4233 1.0898 1.5186 1.5191 1.1134 1.3721 1.0941 1.3711 1.0888 1.0894 1.3717 1.0889 1.425 1.0885 1.0887 1.0957 1.0996 1.0969 1.0958 1.0985 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 8 4 4 5 3 3 6 3 3 3 11 11 18 4 4 10 3 3 12 1 1 1 16 16 17 4 4 14 6 6 12 1 1 2 7 7 10 6 6 15 9 9 15 13 13 14 8 8 8 27 27 28 8 8 8 30 30 31 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 11 5 7 7 6 9 9 11 18 19 18 19 19 10 13 13 12 20 20 16 17 21 17 21 21 14 22 22 12 23 23 2 5 5 10 24 24 15 25 25 15 26 26 14 33 33 27 28 29 28 29 29 30 31 32 31 32 32 118.5326 120.4643 120.2026 119.3271 118.6133 122.8262 118.5598 110.9852 111.0448 110.4471 108.3527 110.5128 105.338 119.7544 119.4637 120.7815 120.7083 120.9142 118.3766 107.5814 102.6257 107.191 114.3379 111.8493 112.4584 120.8341 118.8746 120.2818 120.3081 118.7127 120.9786 122.4359 108.6324 128.9205 120.3931 118.579 121.0279 120.5291 118.5661 120.9047 120.4476 120.8102 118.742 120.1538 121.0001 118.8456 111.5646 110.9228 111.7086 107.5031 107.6784 107.2459 111.2855 111.0916 111.5815 108.0226 107.8332 106.8259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 5 5 7 7 4 4 4 7 7 7 4 4 5 5 3 3 9 9 3 3 6 6 3 3 18 18 19 19 4 4 13 13 4 4 10 10 3 3 20 20 1 1 1 17 17 17 21 21 21 1 1 1 16 16 16 21 21 21 4 4 22 22 6 6 23 23 6 6 25 25 9 9 26 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 8 8 8 11 11 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 9 9 9 9 11 11 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 16 17 21 2 5 6 9 6 9 11 18 19 11 18 19 12 20 12 20 10 13 10 13 14 22 14 22 1 2 1 2 1 2 12 23 12 23 15 25 15 25 10 24 10 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 26 15 26 7 24 7 24 14 33 14 33 13 33 13 33 83.7719 -155.2975 -36.6718 -2.1931 178.9267 177.4147 -2.9017 -1.694 177.9897 80.5868 -158.8216 -42.3391 -100.2968 20.2948 136.7773 1.0857 -178.551 -178.0331 2.3302 1.1195 -179.1018 -178.5779 1.2009 179.2132 -1.9047 -1.103 177.7791 -104.4663 76.7485 133.3617 -45.4235 18.4215 -160.3637 0.0623 179.7949 -179.7135 0.0191 -0.4793 179.5981 179.2971 -0.6254 0.1301 -179.9271 179.7758 -0.2814 172.5687 -67.6085 51.9849 59.3042 179.127 -61.2796 -69.974 49.8488 169.4422 179.7506 59.3429 -59.7486 -64.0782 175.514 56.4226 64.8951 -55.5126 -174.6041 0.2608 -179.8825 -178.6056 1.2511 -0.7076 179.351 179.566 -0.3754 -0.379 179.8597 179.5418 -0.2196 0.4945 -179.739 -179.3651 0.4013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 181 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46158 LenC2= 8282 LenP2D= 27403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.13D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00225 0.00299 0.00504 0.00762 0.01497 0.01691 0.01715 0.01834 0.01923 0.01957 0.01988 0.02059 0.02075 0.02096 0.02109 0.02125 0.02162 0.02253 0.02282 0.02382 0.04146 0.04313 0.05061 0.05343 0.05534 0.05584 0.05672 0.05739 0.06284 0.07786 0.09933 0.13296 0.14023 0.14725 0.15739 0.15859 0.15974 0.15994 0.15998 0.16001 0.16004 0.16008 0.16041 0.16115 0.16231 0.17191 0.18965 0.21333 0.22013 0.22085 0.22607 0.23303 0.23785 0.24454 0.24937 0.26835 0.27618 0.28793 0.30262 0.30771 0.31792 0.32098 0.32259 0.32382 0.32945 0.33597 0.33832 0.33971 0.34058 0.34173 0.34402 0.34632 0.34864 0.34902 0.34928 0.34950 0.34964 0.35014 0.35567 0.36713 0.38760 0.39419 0.39796 0.41173 0.42878 0.43132 0.47236 0.48642 0.48719 0.49797 0.50545 0.91542 RFO step: Lambda=-2.04507950D-09. 1 2 0.00027739 0.00000005 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.85884 2.64182 2.36429 2.73308 2.88494 2.64511 2.74353 2.71504 2.89291 2.08733 2.08321 2.70973 2.71062 2.70069 2.07113 2.90033 2.89132 2.08984 2.64082 2.06836 2.63473 2.07217 2.06981 2.63773 2.07260 2.70267 2.07086 2.07038 2.08901 2.08409 2.08732 2.08831 2.08549 2.08698 2.04183 2.11321 2.08462 2.08536 2.07581 2.14285 2.06453 1.97225 1.89854 1.94950 1.85790 1.89711 1.88441 2.08741 2.08278 2.11300 2.12047 2.08189 2.08082 1.89606 1.83755 1.86342 1.99378 1.92051 1.94554 2.11182 2.08699 2.08432 2.10162 2.07606 2.10550 2.15883 1.93360 2.19072 2.09638 2.08483 2.10198 2.11124 2.07027 2.10167 2.10424 2.09296 2.08598 2.09171 2.10081 2.09066 1.91785 1.93292 1.93031 1.88723 1.89068 1.90382 1.91714 1.93419 1.93348 1.89167 1.89118 1.89509 1.46383 -2.67665 -0.60676 -0.00325 -3.13738 3.12840 -0.01402 -0.01263 3.12813 1.36644 -2.85750 -0.77922 -1.77572 0.28353 2.36181 0.00586 -3.13036 -3.13518 0.01178 0.00992 -3.13284 -3.13089 0.00954 3.13211 -0.02129 -0.01031 3.11948 -2.02923 1.11999 2.17111 -0.96287 0.14526 -2.98871 -0.00025 3.13910 -3.14066 -0.00131 -0.00318 3.13910 3.13723 -0.00368 0.00399 -3.14051 3.14021 -0.00429 3.11314 -1.08616 1.02661 1.06785 -3.13145 -1.01868 -1.13580 0.94809 3.06086 3.11723 1.02747 -1.07726 -1.08730 3.10613 1.00139 1.10324 -0.98652 -3.09125 0.00456 -3.13849 -3.12525 0.01489 -0.00676 3.13777 3.13711 -0.00155 -0.00275 3.14075 3.13814 -0.00154 0.00214 -3.14135 -3.13801 0.00168 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 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0.00000 -0.00004 0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00002 0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00012 0.00006 0.00011 0.00003 0.00005 0.00002 0.00004 0.00001 0.00004 -0.00003 0.00000 -0.00004 -0.00003 0.00000 -0.00004 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00004 -0.00012 -0.00010 -0.00015 -0.00013 -0.00011 -0.00009 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00015 0.00013 0.00012 0.00019 0.00017 0.00016 0.00014 0.00012 0.00012 -0.00028 -0.00029 -0.00032 -0.00036 -0.00037 -0.00039 -0.00032 -0.00032 -0.00035 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00001 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0.00014 0.00012 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00004 -0.00007 -0.00009 -0.00008 -0.00011 -0.00006 -0.00006 -0.00009 -0.00017 -0.00014 -0.00015 -0.00019 -0.00016 -0.00017 -0.00022 -0.00018 -0.00019 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00011 0.00007 0.00002 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00005 -0.00001 -0.00005 -0.00002 0.00004 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00033 0.00029 0.00036 0.00000 0.00000 -0.00003 0.00004 0.00003 0.00010 0.00005 0.00004 0.00000 -0.00001 -0.00002 -0.00006 -0.00004 -0.00002 0.00002 0.00004 -0.00001 0.00001 -0.00007 -0.00005 -0.00001 0.00000 0.00005 0.00006 0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 -0.00002 0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00003 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00010 0.00009 0.00005 0.00010 0.00010 0.00005 0.00008 0.00007 0.00003 -0.00046 -0.00043 -0.00046 -0.00056 -0.00053 -0.00056 -0.00054 -0.00051 -0.00054 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 2.85885 2.64180 2.36428 2.73308 2.88496 2.64511 2.74355 2.71503 2.89291 2.08733 2.08321 2.70972 2.71062 2.70069 2.07113 2.90035 2.89130 2.08982 2.64083 2.06837 2.63474 2.07218 2.06981 2.63775 2.07260 2.70266 2.07086 2.07038 2.08902 2.08411 2.08731 2.08831 2.08549 2.08699 2.04184 2.11321 2.08462 2.08535 2.07581 2.14285 2.06453 1.97228 1.89852 1.94948 1.85788 1.89715 1.88439 2.08740 2.08277 2.11301 2.12046 2.08189 2.08082 1.89595 1.83762 1.86345 1.99376 1.92052 1.94556 2.11182 2.08698 2.08432 2.10163 2.07607 2.10548 2.15884 1.93360 2.19071 2.09638 2.08485 2.10196 2.11125 2.07028 2.10165 2.10424 2.09295 2.08600 2.09171 2.10079 2.09068 1.91790 1.93290 1.93026 1.88721 1.89072 1.90382 1.91713 1.93420 1.93350 1.89165 1.89117 1.89510 1.46417 -2.67636 -0.60640 -0.00324 -3.13739 3.12837 -0.01398 -0.01260 3.12823 1.36649 -2.85745 -0.77922 -1.77572 0.28352 2.36175 0.00582 -3.13038 -3.13516 0.01182 0.00991 -3.13283 -3.13095 0.00949 3.13210 -0.02129 -0.01026 3.11955 -2.02922 1.11999 2.17112 -0.96285 0.14529 -2.98869 -0.00027 3.13911 -3.14069 -0.00131 -0.00316 3.13911 3.13727 -0.00365 0.00400 -3.14050 3.14021 -0.00430 3.11324 -1.08607 1.02666 1.06795 -3.13135 -1.01863 -1.13572 0.94816 3.06089 3.11677 1.02705 -1.07772 -1.08786 3.10560 1.00083 1.10270 -0.98702 -3.09180 0.00454 -3.13849 -3.12528 0.01487 -0.00675 3.13779 3.13710 -0.00156 -0.00274 3.14074 3.13817 -0.00154 0.00212 -3.14134 -3.13804 0.00168 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001410 0.000277 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.475279e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 12 13 13 14 14 15 16 16 16 17 17 17 8 11 11 4 5 7 6 9 11 18 19 10 13 12 20 16 17 21 14 22 12 23 24 15 25 15 26 33 27 28 29 30 31 32 1.5128 1.398 1.2511 1.4463 1.5266 1.3997 1.4518 1.4367 1.5309 1.1046 1.1024 1.4339 1.4344 1.4291 1.096 1.5348 1.53 1.1059 1.3975 1.0945 1.3942 1.0965 1.0953 1.3958 1.0968 1.4302 1.0959 1.0956 1.1055 1.1029 1.1046 1.1051 1.1036 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 8 4 4 5 3 3 6 3 3 3 11 11 18 4 4 10 3 3 12 1 1 1 16 16 17 4 4 14 6 6 12 1 1 2 7 7 10 6 6 15 9 9 15 13 13 14 8 8 8 27 27 28 8 8 8 30 30 31 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 11 5 7 7 6 9 9 11 18 19 18 19 19 10 13 13 12 20 20 16 17 21 17 21 21 14 22 22 12 23 23 2 5 5 10 24 24 15 25 25 15 26 26 14 33 33 27 28 29 28 29 29 30 31 32 31 32 32 116.9881 121.078 119.4397 119.4823 118.9352 122.776 118.2888 113.0016 108.7781 111.6981 106.4497 108.6966 107.9687 119.5996 119.3343 121.0661 121.4938 119.2835 119.222 108.6362 105.284 106.7663 114.2352 110.0372 111.4711 120.9982 119.5756 119.4228 120.4141 118.9495 120.6363 123.6919 110.7874 125.5192 120.1135 119.4519 120.4344 120.9654 118.618 120.4166 120.5643 119.9176 119.518 119.8463 120.3674 119.7862 109.8847 110.7479 110.5986 108.1303 108.3279 109.0808 109.8441 110.821 110.7803 108.3848 108.3566 108.5806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 8 8 5 5 7 7 4 4 4 7 7 7 4 4 5 5 3 3 9 9 3 3 6 6 3 3 18 18 19 19 4 4 13 13 4 4 10 10 3 3 20 20 1 1 1 17 17 17 21 21 21 1 1 1 16 16 16 21 21 21 4 4 22 22 6 6 23 23 6 6 25 25 9 9 26 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 8 8 8 11 11 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 9 9 9 9 11 11 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 16 17 21 2 5 6 9 6 9 11 18 19 11 18 19 12 20 12 20 10 13 10 13 14 22 14 22 1 2 1 2 1 2 12 23 12 23 15 25 15 25 10 24 10 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 26 15 26 7 24 7 24 14 33 14 33 13 33 13 83.8715 -153.3606 -34.7647 -0.186 -179.7589 179.2442 -0.8032 -0.7237 179.2289 78.2911 -163.7226 -44.6459 -101.7411 16.2452 135.3219 0.3357 -179.3566 -179.6327 0.675 0.5681 -179.4985 -179.3866 0.5468 179.4566 -1.2196 -0.5905 178.7332 -116.266 64.1706 124.3952 -55.1681 8.323 -171.2404 -0.0145 179.8573 -179.9467 -0.0749 -0.1822 179.8569 179.7501 -0.2107 0.2283 -179.9381 179.9208 -0.2456 178.3696 -62.2324 58.8204 61.1831 -179.4188 -58.3661 -65.0765 54.3215 175.3743 178.6041 58.8699 -61.7225 -62.2978 177.968 57.3756 63.2107 -56.5234 -177.1159 0.2611 -179.822 -179.0637 0.8532 -0.3872 179.7809 179.7432 -0.0888 -0.1577 179.9516 179.8024 -0.0883 0.1224 -179.9862 -179.7948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:16,17,15,14,12,13,10,7,9,5,8,6,3,4,11,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.1/rA:33OO1C3C3CC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1;s4;s6;s1s2s5;s7s10;s6;s9;s13s14;s8;s8;s5;s5;s7;s8;s9;s10;s12;s13;s14;s16;s16;s16;s17;s17;s17;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261517 0.000000 3.279765 3.182219 0.000000 3.565865 4.078740 1.439654 0.000000 2.340806 2.453889 1.505277 2.556538 0.000000 4.909565 5.179527 2.459444 1.420437 3.844857 0.000000 4.442889 3.696028 1.377412 2.442335 2.488814 2.813613 0.000000 1.482041 2.741948 4.581063 4.753508 3.744624 5.980062 5.648093 0.000000 3.117261 4.394204 2.521293 1.431674 2.981097 2.451890 3.766620 4.185656 0.000000 5.770657 5.507860 2.820431 2.466682 4.324948 1.431370 2.424986 6.853921 3.765010 0.000000 1.371549 1.207163 2.483639 3.264269 1.508654 4.540107 3.380907 2.453458 3.399181 5.091815 0.000000 5.578865 4.885532 2.434244 2.828671 3.808464 2.430961 1.423347 6.709735 4.259415 1.371107 4.627259 0.000000 5.687240 6.290666 3.771357 2.463626 5.019518 1.432044 4.245643 6.613424 2.809411 2.489497 5.596580 3.739672 0.000000 4.216879 5.622324 3.768501 2.438488 4.352690 2.814997 4.880614 5.036618 1.372137 4.246274 4.682534 5.075485 2.424064 0.000000 5.411571 6.475361 4.267119 2.828076 5.218641 2.434766 5.078192 6.221184 2.427987 3.741866 5.655273 4.865479 1.371724 1.425010 0.000000 2.421210 3.228954 5.547308 5.965421 4.408212 7.269293 6.527182 1.518605 5.454426 8.056408 3.147667 7.735232 8.003098 6.383471 7.627892 0.000000 2.342736 4.122200 5.254678 5.019675 4.609787 6.158068 6.470302 1.519126 4.067390 7.257236 3.604449 7.383135 6.474315 4.539909 5.788972 2.552523 0.000000 3.157599 2.730880 2.170121 3.459487 1.113469 4.606476 2.614633 4.465893 4.040835 4.816998 2.138620 4.023191 5.880737 5.404275 6.203293 4.836121 5.494244 0.000000 2.380791 3.298822 2.163508 2.757390 1.114702 4.116528 3.310970 3.855198 2.750685 4.826921 2.167300 4.513660 5.100893 4.047663 5.074394 4.459870 4.451101 1.771720 0.000000 4.750677 3.601123 2.151111 3.439747 2.701442 3.902958 1.089787 5.912231 4.666501 3.395463 3.510157 2.165171 5.334994 5.864851 6.149134 6.577197 6.927042 2.385744 3.624815 0.000000 2.100371 2.443892 4.598502 4.799390 3.999856 5.876772 5.491388 1.113416 4.452871 6.619053 2.570940 6.449473 6.541535 5.282064 6.292493 2.191894 2.199937 4.701820 4.378480 5.739256 0.000000 2.260849 3.947480 2.752209 2.181659 2.611880 3.439206 4.120172 3.383308 1.094124 4.643135 2.840555 4.903305 3.903295 2.143345 3.424013 4.531421 3.286221 3.678259 2.168727 4.843409 3.870126 0.000000 6.800105 6.514232 3.909168 3.443839 5.413624 2.175253 3.420828 7.826387 4.625044 1.088795 6.149913 2.145276 2.701393 4.866128 4.067910 9.073932 8.157614 5.883622 5.892018 4.301147 7.538261 5.581640 0.000000 6.501493 5.536235 3.405093 3.917646 4.655392 3.428449 2.167048 7.593860 5.348529 2.146266 5.440456 1.089364 4.632492 6.142953 5.842542 8.548946 8.358789 4.676079 5.422896 2.462409 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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|32 H 1S|2S|33 H 1S|2S 1.13237 0.85929 0.94912 0.88823 1.14440 1.10178 1.19189 0.35681 0.24610 0.40341 1.13244 0.85923 0.97377 0.82737 1.14157 1.19277 1.08056 0.35954 0.34194 0.29220 1.17434 0.81383 0.75538 0.36321 0.86658 0.93387 0.80279 -0.06960 -0.14581 0.11673 1.17431 0.81372 0.75222 0.46867 0.89871 0.92234 0.80593 -0.13272 -0.02540 0.15080 1.17416 0.81411 0.71768 0.75237 0.87306 0.95743 0.88871 0.09716 0.29183 0.16064 1.17432 0.81378 0.75628 0.42990 0.89907 0.92847 0.79449 -0.23806 -0.07042 0.12173 1.17436 0.81401 0.75265 0.54929 0.89605 0.94180 0.79249 0.13499 0.15039 0.22991 1.17448 0.81410 0.75281 0.52080 0.78559 0.89492 0.85769 0.02120 0.02829 0.10707 1.17433 0.81391 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5.064729 3.824910 6.345873 5.868267 0.000000 3.422352 4.349563 2.530956 1.436735 3.013823 2.479722 3.790779 4.532146 0.000000 6.081687 5.435819 2.859910 2.494082 4.386056 1.433926 2.446577 7.190638 3.792201 0.000000 1.397990 1.251128 2.549634 3.325150 1.530862 4.630167 3.476521 2.482454 3.449086 5.189826 0.000000 5.842545 4.837028 2.468146 2.857483 3.858311 2.454434 1.429142 6.987669 4.293258 1.394238 4.726371 0.000000 6.034582 6.199343 3.805008 2.491123 5.079775 1.434399 4.271526 7.013798 2.835486 2.497277 5.674375 3.768822 0.000000 4.544501 5.577106 3.803534 2.466813 4.411187 2.845649 4.924200 5.434511 1.397462 4.279549 4.747634 5.124674 2.445567 0.000000 5.757402 6.402968 4.310463 2.864659 5.285307 2.462958 5.123791 6.634874 2.455804 3.774659 5.729220 4.917336 1.395829 1.430189 0.000000 2.475520 3.307604 5.721851 6.259087 4.497967 7.591893 6.653007 1.534788 5.849088 8.308018 3.199621 7.901812 8.387392 6.851808 8.075614 0.000000 2.418664 4.190828 5.612573 5.524316 4.773797 6.753421 6.839814 1.530019 4.619754 7.814339 3.677288 7.850489 7.138607 5.188043 6.471355 2.573785 0.000000 3.141554 2.744899 2.153218 3.467773 1.104568 4.637601 2.596553 4.450709 4.068873 4.836054 2.126328 4.018177 5.918007 5.460786 6.259681 4.803337 5.559737 0.000000 2.400843 3.323726 2.188680 2.822194 1.102387 4.215586 3.345051 3.911593 2.823964 4.911803 2.154238 4.572608 5.207295 4.152083 5.189335 4.584976 4.587647 1.785111 0.000000 4.888311 3.620509 2.158980 3.451524 2.712958 3.933081 1.095993 6.053603 4.683944 3.431044 3.588815 2.184718 5.367455 5.905851 6.196936 6.601833 7.192391 2.330180 3.615844 0.000000 2.115870 2.440455 4.759528 5.007668 4.040002 6.142895 5.689138 1.105893 4.649336 6.889936 2.566769 6.694424 6.815589 5.510108 6.551944 2.177539 2.191492 4.670638 4.379930 5.892609 0.000000 2.545754 3.965717 2.772621 2.194205 2.651503 3.475063 4.161208 3.705047 1.094531 4.681730 2.899346 4.950174 3.929809 2.157244 3.444069 4.953491 3.755268 3.725262 2.232796 4.875003 4.032367 0.000000 7.129118 6.436787 3.956446 3.482640 5.482577 2.186488 3.446795 8.187655 4.663770 1.096546 6.253928 2.168979 2.718242 4.908109 4.109367 9.342162 8.758728 5.909718 5.988922 4.342725 7.831136 5.629124 0.000000 6.759656 5.509949 3.448918 3.952594 4.714975 3.451399 2.186651 7.864913 5.388515 2.165798 5.553451 1.095295 4.659864 6.195444 5.894752 8.684971 8.816527 4.679522 5.484743 2.502754 7.519388 6.028078 2.507846 0.000000 7.089372 7.087464 4.676796 3.478505 6.045059 2.183448 4.898770 8.035191 3.932235 2.712687 6.657350 4.101414 1.096772 3.445412 2.168269 9.412803 8.168753 6.813351 6.229398 5.975306 7.767773 5.026562 2.471133 4.808320 0.000000 4.735255 6.119618 4.691381 3.458609 5.046783 3.941464 5.903831 5.459508 2.163651 5.375370 5.231245 6.196754 3.432966 1.095852 2.188770 6.875230 4.910366 6.118617 4.630042 6.836869 5.649416 2.481755 5.985353 7.274712 4.345158 0.000000 3.441968 4.102734 6.696876 7.160903 5.547328 8.443553 7.605245 2.175262 6.695394 9.173850 4.174344 8.805005 9.166861 7.591561 8.800400 1.105459 2.841597 5.866720 5.659154 7.559278 2.548044 5.824835 10.177165 9.572956 10.172042 7.537346 0.000000 2.746624 2.799498 5.496151 6.256088 4.258620 7.554316 6.234621 2.184290 6.096952 8.092233 2.972215 7.518618 8.499424 7.229026 8.366364 1.102855 3.522542 4.348042 4.548571 6.025389 2.490667 5.286807 9.130302 8.200654 9.490076 7.406257 1.788038 0.000000 2.717009 4.001804 6.007893 6.548485 4.647818 7.951583 7.008659 2.183686 6.039837 8.723718 3.612950 8.316599 8.733962 7.042230 8.349036 1.104561 2.830585 4.896897 4.501568 6.941986 3.096857 5.040885 9.786606 9.126849 9.795923 6.985220 1.791652 1.797995 0.000000 3.398706 4.860755 6.593957 6.496892 5.778054 7.660768 7.767599 2.170275 5.605837 8.702782 4.559454 8.748128 7.986565 6.065827 7.289697 2.848441 1.105083 6.520102 5.660907 8.091825 2.551700 4.804428 9.613733 9.687250 8.978666 5.723527 2.670261 3.848049 3.211366 0.000000 2.650402 4.363992 5.293199 4.940897 4.727630 6.054403 6.560596 2.181570 3.914390 7.208063 3.787479 7.421890 6.276230 4.278689 5.519691 3.524541 1.103593 5.659487 4.536673 7.069820 2.523364 3.195050 8.089832 8.430231 7.281629 3.951382 3.851350 4.350965 3.830480 1.791207 0.000000 2.674586 4.782183 5.916173 5.848013 4.935190 7.150653 7.204595 2.181653 4.843015 8.258510 4.062386 8.281272 7.527112 5.407727 6.783072 2.824634 1.104384 5.669931 4.519196 7.531967 3.108228 3.853453 9.232685 9.269338 8.591936 5.022041 3.188288 3.831653 2.632573 1.791530 1.792845 0.000000 6.662338 7.404966 5.406048 3.960182 6.352621 3.457686 6.193502 7.435017 3.442369 4.661617 6.740635 5.892186 2.166770 2.191471 1.095597 8.909808 7.101278 7.340095 6.201457 7.273894 7.349356 4.339384 4.811140 6.819344 2.504978 2.514368 9.573489 9.275185 9.173413 7.842912 6.083152 7.396454 0.000000 0.7784062 0.2960328 0.2281615 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46158 LenC2= 8201 LenP2D= 26924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.31D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 200 200 200 200 200 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -730.359780305027 -730.400348181236 -0.040567876209 -730.570502911340 -0.170154730104 -729.993620425200 0.576882486140 -730.645603037371 -0.651982612171 -730.696012460028 -0.050409422657 -730.696702295711 -0.000689835683 -730.696766704012 -0.000064408302 -730.696784765732 -0.000018061720 -730.696787717534 -0.000002951802 -730.696924899129 -0.000137181594 -730.696925236109 -0.000000336981 -730.696925116884 0.000000119225 -730.696925313631 -0.000000196747 -730.696925323128 -0.000000009497 -730.696925323547 -0.000000000419 -730.696925323602 -0.000000000055 -730.696925323601 0.000000000001 -730.696925324 18 7.278251587607e+02 -4.022418322867e+03 1.403694524635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.27692333e-01 6.71307229e-01 -2.37365987e-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 33 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002402035 0.015401946 -0.009015472 0.019901087 -0.050432975 0.043158531 0.003536815 0.007053900 -0.005456260 0.010818411 -0.000745895 -0.004385209 0.000961286 -0.005314539 -0.020862160 -0.015973339 -0.000905633 0.007594923 -0.008371960 -0.011683949 0.003944810 -0.002470462 0.003297622 0.003395411 0.013543554 -0.012322102 -0.008006434 -0.007608646 0.013836168 0.003314540 -0.013764598 0.032284644 -0.039194404 0.005197449 -0.016442519 -0.001466627 -0.005986223 -0.014613830 0.002282530 -0.007151060 0.014208400 0.003354229 0.004237911 0.016546722 -0.001323268 0.007835560 -0.007640596 0.000423263 -0.000335578 0.007337363 0.004789966 -0.002240211 0.002446348 0.006610379 0.002566388 -0.003136638 0.007650801 0.003233844 -0.001993295 -0.002295836 0.003355523 0.002830695 -0.003279059 -0.001351270 0.001250120 0.000270745 -0.004796305 -0.000256555 0.002019149 -0.002753530 -0.003300955 0.001055632 -0.004807364 -0.000287394 0.002055041 0.002888526 0.004020312 -0.001215684 0.003784467 0.003003907 0.004349217 -0.000142044 -0.002897355 0.001182316 -0.001909640 0.004103412 -0.004218894 0.004438736 0.001957610 0.004027122 -0.003271608 -0.000691650 0.002672200 0.002173135 -0.000485673 -0.004944445 -0.003136816 0.003572383 0.001512945 0.050432975 0.010827463 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -730.707964891607 -730.707985516680 -0.000020625073 -730.707985509551 0.000000007129 -730.707985604277 -0.000000094726 -730.707985627352 -0.000000023075 -730.707985633564 -0.000000006212 -730.707985633750 -0.000000000186 -730.707985633781 -0.000000000030 -730.707985633779 0.000000000002 -730.707985634 9 7.269913858539e+02 -3.972763855460e+03 1.379401139614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 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 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 -18.802839 -18.757911 -10.027671 -9.963739 -9.921159 -9.917685 -9.917029 -9.916145 -9.906802 -9.906527 -9.906102 -9.905969 -9.905154 -9.904897 -9.902998 -9.894711 -9.892125 -1.002698 -0.926933 -0.795915 -0.749364 -0.731453 -0.714434 -0.673917 -0.670656 -0.637572 -0.630454 -0.569296 -0.558512 -0.552492 -0.524322 -0.495414 -0.461524 -0.457010 -0.445344 -0.440791 -0.419278 -0.412855 -0.399007 -0.395152 -0.381037 -0.374914 -0.374190 -0.364360 -0.354580 -0.350993 -0.346332 -0.345337 -0.338015 -0.326545 -0.318242 -0.313914 -0.294546 -0.291854 -0.287859 -0.287391 -0.255496 -0.252671 -0.225299 -0.221086 -0.193004 -0.071421 -0.047416 -0.038989 -0.007096 0.047307 0.055938 0.079548 0.103484 0.105991 0.108461 0.112238 0.118056 0.121700 0.125713 0.130209 0.139289 0.143469 0.145572 0.148721 0.151765 0.158957 0.165260 0.181365 0.181821 0.184803 0.192097 0.203093 0.204525 0.211278 0.225636 0.229010 0.243513 0.246624 0.251068 0.262309 0.267649 0.273723 0.276800 0.287777 0.290375 0.299961 0.308532 0.322338 0.324569 0.329055 0.332236 0.338564 0.350697 0.353543 0.362388 0.365020 0.366785 0.375992 0.381645 0.383031 0.389706 0.400364 0.406635 0.409227 0.411517 0.421128 0.426080 0.435541 0.440297 0.460566 0.467678 0.480861 0.486098 0.495601 0.508681 0.524708 0.548049 0.555857 0.572259 0.577603 0.589727 0.601620 0.615510 0.630855 0.642426 0.661714 0.704587 0.726290 0.746748 0.770500 0.781018 0.798505 0.813423 0.819821 0.838951 0.856621 0.883839 0.909431 0.912053 0.939403 0.951980 0.954330 0.965254 0.986147 0.994061 1.012815 1.018617 1.028956 1.043471 1.081478 1.082482 1.107478 1.114310 1.128008 1.134062 1.145326 1.172530 1.191991 1.206139 1.247832 1.251554 1.274588 1.281206 1.351271 1.409117 1.451310 1.486141 1.684173 1.730825 22.269559 22.443105 22.476524 22.478591 22.570068 22.574689 22.613937 22.621501 22.629069 22.644721 22.673100 22.699546 22.726539 22.770305 22.798134 41.514167 41.545707 29.115719 29.116949 15.957205 15.960855 15.954944 15.954633 15.953426 15.953512 15.955514 15.955405 15.955276 15.954735 15.954463 15.954664 15.953914 15.956170 15.956305 2.483329 2.805971 1.475896 1.507155 1.511692 1.545086 1.600183 1.640024 1.637769 1.365143 1.632553 1.508804 1.519056 1.401652 1.510036 1.254327 1.357473 1.347602 1.272321 1.365240 1.368293 1.464971 1.380234 1.378976 1.365545 1.383354 1.359736 1.334655 1.127403 1.083066 1.289442 1.334197 1.371532 1.293479 1.520074 1.506265 1.459801 1.382964 1.506582 1.999926 1.532715 2.159661 1.331253 1.256566 1.423750 1.988467 1.679931 1.479009 1.645543 2.175608 1.213864 1.197150 1.162135 1.164683 1.236811 1.226956 1.301595 1.580512 1.189499 1.238560 1.159848 1.269551 1.326687 1.166495 1.052312 1.132811 1.257168 1.172392 1.340093 1.449154 1.192687 1.303789 1.265574 1.075465 1.189725 1.325706 1.434218 1.295174 1.544563 1.506039 1.461275 1.731610 1.412639 1.454524 1.489328 1.476705 1.542750 1.549250 1.751730 1.720943 1.655647 1.763125 1.744549 1.796434 1.589063 1.860867 1.713190 1.736596 1.750525 1.697974 1.946148 2.263550 1.849936 2.088376 2.025711 1.912021 2.554214 1.715922 1.990466 2.070835 1.752275 2.198334 2.151406 2.568417 2.119632 2.178678 1.813071 1.710959 2.009394 2.249916 2.307604 2.188327 2.602655 3.376508 2.303603 2.801441 2.614077 2.522020 2.606724 2.067711 2.255678 2.544371 2.541169 2.722927 2.785740 2.638252 2.850473 2.839637 2.918813 2.975074 3.083425 2.900472 2.952122 2.981114 2.957108 2.809813 2.845033 2.746330 2.772254 2.698390 2.698024 2.622259 2.648719 2.691541 2.687311 2.538613 2.849772 3.035721 2.887160 2.702718 2.928813 2.751166 2.901123 2.831292 2.900725 2.918291 5.096601 5.298747 57.411307 57.400449 57.410904 57.408960 57.408304 57.399296 57.406814 57.373121 57.398651 57.394993 57.400646 57.402375 57.399371 57.391020 57.378213 105.849045 105.841915 7.269913858539D+02 PT5517.700S Sun Feb 4 22:32:03 2018 Mulliken charges: 1 1 2 3 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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 32 H 1S 2S 33 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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|32 H 1S|2S|33 H 1S|2S 1.13244 0.85924 0.95255 0.90550 1.11453 1.10201 1.18850 0.33591 0.28431 0.40834 1.13253 0.85915 0.97709 0.84939 1.16496 1.14885 1.06326 0.39820 0.35717 0.28032 1.17438 0.81388 0.75386 0.39096 0.85932 0.92525 0.79478 -0.07755 -0.15750 0.12913 1.17435 0.81375 0.75085 0.49839 0.89005 0.91838 0.79708 -0.13599 -0.04095 0.15376 1.17419 0.81411 0.71950 0.75090 0.86062 0.95935 0.88782 0.09527 0.27781 0.16556 1.17436 0.81381 0.75568 0.44420 0.89031 0.92531 0.78968 -0.24282 -0.07886 0.12682 1.17439 0.81403 0.75310 0.55953 0.89508 0.93176 0.78514 0.13706 0.13717 0.23561 1.17451 0.81409 0.75145 0.53446 0.77230 0.89246 0.85579 0.03017 0.02065 0.11780 1.17436 0.81396 0.75160 0.56639 0.92332 0.91206 0.78274 0.19181 0.02568 0.24916 1.17438 0.81401 0.75246 0.56620 0.91086 0.91613 0.78666 0.19695 0.09347 0.24100 1.17468 0.81391 0.80810 0.24988 0.81199 0.77402 0.83566 0.08132 0.07801 0.08698 1.17440 0.81414 0.75409 0.52418 0.88941 0.94085 0.77902 0.04404 0.11703 0.20636 1.17438 0.81400 0.75276 0.55545 0.90804 0.91977 0.78385 0.19053 0.09224 0.23966 1.17441 0.81411 0.75379 0.53472 0.88853 0.93943 0.77716 0.03520 0.13746 0.21056 1.17441 0.81415 0.75405 0.53259 0.89159 0.93583 0.77879 0.06037 0.08728 0.21518 1.17423 0.81434 0.72719 0.68321 0.87100 0.92746 0.91956 0.13641 0.22325 0.20545 1.17423 0.81432 0.72640 0.69234 0.93028 0.85838 0.92949 0.22289 0.11764 0.21997 0.50816 0.24857 0.50866 0.24152 0.51623 0.24884 0.51276 0.25042 0.51508 0.21739 0.51579 0.24583 0.51607 0.25653 0.51596 0.24709 0.51635 0.25772 0.50778 0.27843 0.50887 0.23895 0.50820 0.27255 0.50772 0.28199 0.50911 0.25694 0.50856 0.26951 0.51614 0.25604 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.283328 -0.230926 0.393492 0.180339 -0.705123 0.401509 -0.422880 0.036321 -0.391077 -0.452113 0.285433 -0.243520 -0.430696 -0.265369 -0.244253 -0.682096 -0.685942 0.243272 0.249819 0.234927 0.236818 0.267535 0.238378 0.227400 0.236955 0.225932 0.213789 0.252182 0.219246 0.210289 0.233944 0.221929 0.227813 0.00000 2.30409246e-01 6.34864438e-01 -2.88640594e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5856 1.6137 -0.7337 1.8669 -86.3367 -93.0613 -103.2586 6.6894 -5.1617 5.1461 7.8821 1.1576 -9.0397 6.6894 -5.1617 5.1461 -22.8958 -1.0426 7.8268 -31.0049 19.3152 30.4738 -2.8420 -0.2419 -2.2613 11.1872 -4104.3291 -1569.2844 -324.3431 -94.0728 -5.9574 -156.6968 -41.1500 47.5585 -62.1607 -982.0642 -808.7401 -355.7902 9.0330 -17.6068 -52.5523 0 -730.7079856 4.055E-9 4.482E-6 5.8601832,0.8606263,-6.7208095,4.9733866,-3.837623,3.8260331 C01 [X(C15H16O2)] 0.2304092 0.6348644 -0.2886406 @ 0.000006446 -0.000010691 0.000000139 -0.000005053 0.000002860 -0.000005409 -0.000009372 0.000004370 0.000004299 0.000011319 0.000003050 -0.000001216 0.000011748 0.000003852 0.000001617 -0.000011764 0.000001217 0.000001627 -0.000002150 -0.000002996 -0.000006165 -0.000011540 0.000009009 0.000007598 0.000001964 -0.000005009 -0.000003510 -0.000001416 0.000007397 -0.000002162 0.000005562 -0.000004402 0.000005040 0.000002281 -0.000002753 -0.000004008 0.000000147 -0.000005980 -0.000002386 -0.000005104 0.000006600 0.000002439 0.000006830 0.000008297 -0.000002763 0.000001359 0.000003020 -0.000004415 0.000002887 -0.000008589 0.000001674 -0.000000531 0.000000467 -0.000000094 -0.000002351 -0.000000589 -0.000002579 -0.000000655 0.000001009 -0.000001845 0.000002978 -0.000001800 0.000000701 0.000000926 0.000000070 -0.000001112 -0.000002617 0.000000482 -0.000003548 -0.000004701 0.000001742 -0.000002214 -0.000001327 0.000003369 -0.000002041 0.000003740 0.000000865 -0.000000161 0.000001198 -0.000006420 0.000004718 -0.000001059 -0.000005973 0.000002336 -0.000002390 -0.000002745 0.000004157 0.000000464 -0.000000882 0.000005689 -0.000001104 0.000000529 0.000002799 0.000004478 -0.000000728 0.000001565 -0.000001194 0.000001352 -0.000000769 212.15929999999992 AuxInfo=1/0/N:16,17,15,14,12,13,10,7,9,5,8,6,3,4,11,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.1/rA:33OO1C3C3CC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1;s4;s6;s1s2s5;s7s10;s6;s9;s13s14;s8;s8;s5;s5;s7;s8;s9;s10;s12;s13;s14;s16;s16;s16;s17;s17;s17;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000239440 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:16,17,15,14,12,13,10,7,9,5,8,6,3,4,11,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.1/rA:33OO1C3C3CC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1;s4;s6;s1s2s5;s7s10;s6;s9;s13s14;s8;s8;s5;s5;s7;s8;s9;s10;s12;s13;s14;s16;s16;s16;s17;s17;s17;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1341.inp" -scrdir="/scratch/" chk=000239440-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 000239440 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000041 0.070525 0.029983 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.112817e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1135.6633404711 202 472 202 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:16,17,15,14,12,13,10,7,9,5,8,6,3,4,11,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.1/rA:33OO1C3C3CC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1;s4;s6;s1s2s5;s7s10;s6;s9;s13s14;s8;s8;s5;s5;s7;s8;s9;s10;s12;s13;s14;s16;s16;s16;s17;s17;s17;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336707 0.000000 3.491650 3.148286 0.000000 3.856541 4.010228 1.446284 0.000000 2.411842 2.476762 1.526642 2.588800 0.000000 5.243196 5.104703 2.496254 1.451813 3.907792 0.000000 4.657110 3.681950 1.399730 2.457845 2.528486 2.837188 0.000000 1.512835 2.795480 4.797550 5.064729 3.824910 6.345872 5.868267 0.000000 3.422352 4.349563 2.530956 1.436734 3.013823 2.479722 3.790778 4.532145 0.000000 6.081687 5.435819 2.859910 2.494082 4.386056 1.433925 2.446577 7.190638 3.792201 0.000000 1.397990 1.251127 2.549634 3.325150 1.530863 4.630167 3.476522 2.482454 3.449086 5.189826 0.000000 5.842545 4.837027 2.468147 2.857484 3.858311 2.454434 1.429141 6.987669 4.293258 1.394238 4.726372 0.000000 6.034582 6.199342 3.805009 2.491123 5.079776 1.434400 4.271526 7.013797 2.835486 2.497277 5.674375 3.768823 0.000000 4.544500 5.577105 3.803535 2.466813 4.411187 2.845650 4.924201 5.434510 1.397462 4.279549 4.747635 5.124675 2.445567 0.000000 5.757401 6.402967 4.310464 2.864659 5.285307 2.462959 5.123791 6.634873 2.455803 3.774659 5.729220 4.917336 1.395829 1.430189 0.000000 2.475520 3.307603 5.721850 6.259087 4.497966 7.591893 6.653007 1.534789 5.849088 8.308018 3.199621 7.901811 8.387392 6.851807 8.075614 0.000000 2.418664 4.190828 5.612573 5.524317 4.773798 6.753422 6.839815 1.530019 4.619754 7.814339 3.677288 7.850489 7.138607 5.188043 6.471355 2.573785 0.000000 3.141554 2.744899 2.153217 3.467773 1.104568 4.637600 2.596554 4.450709 4.068873 4.836054 2.126327 4.018177 5.918007 5.460787 6.259681 4.803337 5.559736 0.000000 2.400843 3.323726 2.188680 2.822194 1.102387 4.215586 3.345052 3.911593 2.823963 4.911802 2.154239 4.572608 5.207294 4.152082 5.189334 4.584976 4.587647 1.785111 0.000000 4.888311 3.620509 2.158980 3.451525 2.712958 3.933081 1.095994 6.053603 4.683944 3.431045 3.588815 2.184719 5.367455 5.905852 6.196937 6.601832 7.192391 2.330180 3.615844 0.000000 2.115870 2.440455 4.759528 5.007668 4.040002 6.142895 5.689138 1.105893 4.649336 6.889936 2.566769 6.694424 6.815589 5.510107 6.551944 2.177539 2.191492 4.670638 4.379930 5.892609 0.000000 2.545754 3.965716 2.772621 2.194205 2.651504 3.475063 4.161208 3.705046 1.094531 4.681729 2.899346 4.950174 3.929809 2.157243 3.444068 4.953491 3.755268 3.725262 2.232796 4.875003 4.032367 0.000000 7.129118 6.436787 3.956446 3.482640 5.482577 2.186488 3.446795 8.187655 4.663770 1.096547 6.253929 2.168980 2.718243 4.908110 4.109368 9.342162 8.758729 5.909718 5.988922 4.342726 7.831136 5.629124 0.000000 6.759655 5.509949 3.448917 3.952593 4.714974 3.451399 2.186650 7.864912 5.388515 2.165798 5.553451 1.095295 4.659864 6.195445 5.894753 8.684970 8.816526 4.679521 5.484743 2.502754 7.519388 6.028078 2.507847 0.000000 7.089372 7.087464 4.676797 3.478505 6.045059 2.183448 4.898770 8.035191 3.932236 2.712686 6.657350 4.101415 1.096773 3.445413 2.168270 9.412804 8.168754 6.813351 6.229398 5.975306 7.767774 5.026562 2.471133 4.808320 0.000000 4.735255 6.119618 4.691382 3.458609 5.046784 3.941464 5.903831 5.459507 2.163651 5.375369 5.231245 6.196754 3.432965 1.095851 2.188770 6.875231 4.910367 6.118617 4.630041 6.836870 5.649417 2.481755 5.985353 7.274711 4.345159 0.000000 3.441968 4.102734 6.696875 7.160903 5.547328 8.443553 7.605246 2.175262 6.695394 9.173850 4.174344 8.805006 9.166861 7.591560 8.800399 1.105459 2.841596 5.866720 5.659154 7.559278 2.548044 5.824835 10.177165 9.572956 10.172042 7.537346 0.000000 2.746624 2.799498 5.496151 6.256088 4.258619 7.554316 6.234622 2.184291 6.096951 8.092232 2.972215 7.518618 8.499424 7.229026 8.366363 1.102854 3.522541 4.348042 4.548570 6.025389 2.490666 5.286807 9.130302 8.200653 9.490076 7.406257 1.788038 0.000000 2.717010 4.001805 6.007893 6.548486 4.647819 7.951583 7.008660 2.183687 6.039838 8.723718 3.612951 8.316600 8.733962 7.042230 8.349036 1.104561 2.830585 4.896897 4.501568 6.941986 3.096857 5.040886 9.786606 9.126849 9.795924 6.985220 1.791652 1.797995 0.000000 3.398707 4.860755 6.593957 6.496892 5.778055 7.660768 7.767600 2.170275 5.605837 8.702782 4.559454 8.748128 7.986565 6.065826 7.289697 2.848441 1.105084 6.520102 5.660907 8.091825 2.551700 4.804429 9.613733 9.687250 8.978666 5.723527 2.670260 3.848048 3.211366 0.000000 2.650403 4.363992 5.293200 4.940898 4.727630 6.054403 6.560597 2.181569 3.914391 7.208063 3.787480 7.421891 6.276230 4.278689 5.519691 3.524542 1.103594 5.659487 4.536673 7.069821 2.523364 3.195050 8.089833 8.430231 7.281630 3.951382 3.851350 4.350964 3.830481 1.791206 0.000000 2.674586 4.782182 5.916173 5.848013 4.935190 7.150653 7.204595 2.181652 4.843014 8.258509 4.062386 8.281272 7.527111 5.407727 6.783071 2.824634 1.104384 5.669930 4.519196 7.531967 3.108228 3.853453 9.232685 9.269338 8.591936 5.022041 3.188288 3.831652 2.632573 1.791530 1.792844 0.000000 6.662337 7.404965 5.406049 3.960182 6.352621 3.457686 6.193502 7.435016 3.442369 4.661616 6.740635 5.892186 2.166770 2.191471 1.095597 8.909808 7.101278 7.340094 6.201456 7.273894 7.349356 4.339384 4.811140 6.819344 2.504979 2.514367 9.573488 9.275184 9.173412 7.842912 6.083152 7.396454 0.000000 C15H16O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:16,17,15,14,12,13,10,7,9,5,8,6,3,4,11,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.1/rA:33OO1C3C3CC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1;s4;s6;s1s2s5;s7s10;s6;s9;s13s14;s8;s8;s5;s5;s7;s8;s9;s10;s12;s13;s14;s16;s16;s16;s17;s17;s17;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7784061 0.2960328 0.2281615 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= 9045 NPrTT= 46158 LenC2= 8201 LenP2D= 26924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.31D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -730.378711723140 -730.365496222208 0.013215500932 -730.541811937947 -0.176315715739 -730.129982884464 0.411829053483 -730.676749419229 -0.546766534766 -730.706896504239 -0.030147085010 -730.707860070372 -0.000963566134 -730.707906955582 -0.000046885209 -730.707916039843 -0.000009084261 -730.707918938820 -0.000002898977 -730.708027545670 -0.000108606850 -730.708027772021 -0.000000226351 -730.708027729310 0.000000042711 -730.708027897754 -0.000000168444 -730.708027911018 -0.000000013263 -730.708027911784 -0.000000000766 -730.708027911830 -0.000000000046 -730.708027911864 -0.000000000034 -730.708027911836 0.000000000028 -730.708027912 19 7.269910696000e+02 -3.972763254045e+03 1.379400816063e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389132. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.60D-15 1.00D-09 XBig12= 5.24D+02 1.33D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.60D-15 1.00D-09 XBig12= 9.84D+01 2.15D+00. 99 vectors produced by pass 2 Test12= 8.60D-15 1.00D-09 XBig12= 6.75D-01 8.66D-02. 99 vectors produced by pass 3 Test12= 8.60D-15 1.00D-09 XBig12= 1.20D-04 8.72D-04. 65 vectors produced by pass 4 Test12= 8.60D-15 1.00D-09 XBig12= 2.96D-08 1.52D-05. 7 vectors produced by pass 5 Test12= 8.60D-15 1.00D-09 XBig12= 3.47D-12 1.42D-07. 2 vectors produced by pass 6 Test12= 8.60D-15 1.00D-09 XBig12= 1.44D-15 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 5.53D-15 Solved reduced A of dimension 470 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.156 -4.972 207.615 -19.759 2.790 99.793 332.061 -13.895 444.581 -60.967 21.750 185.135 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2171.700S Sun Feb 4 22:41:14 2018 -18.80286 -18.75790 -10.02768 -9.96374 -9.92116 -9.91769 -9.91704 -9.91615 -9.90681 -9.90654 -9.90611 -9.90598 -9.90516 -9.90490 -9.90301 -9.89471 -9.89213 -1.00270 -0.92693 -0.79592 -0.74937 -0.73146 -0.71444 -0.67392 -0.67066 -0.63757 -0.63045 -0.56930 -0.55851 -0.55250 -0.52433 -0.49542 -0.46153 -0.45701 -0.44535 -0.44080 -0.41928 -0.41286 -0.39901 -0.39515 -0.38104 -0.37492 -0.37419 -0.36436 -0.35458 -0.35099 -0.34634 -0.34534 -0.33802 -0.32655 -0.31824 -0.31391 -0.29455 -0.29186 -0.28786 -0.28739 -0.25550 -0.25267 -0.22529 -0.22108 -0.19301 -0.07143 -0.04742 -0.03899 -0.00710 0.04730 0.05592 0.07952 0.10346 0.10598 0.10844 0.11222 0.11805 0.12170 0.12570 0.13020 0.13928 0.14347 0.14556 0.14872 0.15175 0.15895 0.16523 0.18134 0.18180 0.18479 0.19209 0.20309 0.20452 0.21125 0.22561 0.22899 0.24348 0.24654 0.25107 0.26227 0.26763 0.27366 0.27679 0.28778 0.29036 0.29991 0.30849 0.32233 0.32455 0.32905 0.33222 0.33853 0.35067 0.35353 0.36235 0.36500 0.36677 0.37596 0.38162 0.38303 0.38968 0.40034 0.40662 0.40918 0.41150 0.42110 0.42607 0.43553 0.44032 0.46057 0.46770 0.48085 0.48607 0.49558 0.50867 0.52469 0.54804 0.55583 0.57224 0.57760 0.58969 0.60160 0.61549 0.63085 0.64242 0.66171 0.70459 0.72628 0.74673 0.77048 0.78106 0.79850 0.81343 0.81979 0.83891 0.85661 0.88382 0.90942 0.91207 0.93941 0.95194 0.95432 0.96524 0.98613 0.99404 1.01280 1.01860 1.02894 1.04348 1.08147 1.08247 1.10747 1.11431 1.12800 1.13405 1.14531 1.17253 1.19199 1.20610 1.24783 1.25156 1.27458 1.28120 1.35127 1.40911 1.45130 1.48611 1.68419 1.73080 22.26955 22.44310 22.47652 22.47859 22.57006 22.57468 22.61393 22.62150 22.62907 22.64471 22.67309 22.69954 22.72653 22.77030 22.79813 41.51416 41.54571 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.283196 -0.230879 0.393395 0.180431 -0.705114 0.401528 -0.422865 0.036115 -0.391230 -0.452132 0.285247 -0.243513 -0.430722 -0.265350 -0.244272 -0.681996 -0.685845 0.243284 0.249839 0.234912 0.236860 0.267648 0.238392 0.227392 0.236956 0.225943 0.213791 0.252196 0.219238 0.210274 0.233940 0.221904 0.227828 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 C C C C C C C C C C C C C C C -0.283196 -0.230879 0.393395 0.180431 -0.211991 0.401528 -0.187953 0.272975 -0.123582 -0.213739 0.285247 -0.016121 -0.193766 -0.039407 -0.016444 0.003229 -0.019727 0.00000 -3.10725640e-01 5.73113100e-01 3.38185016e-01 1.96155981e+02 -4.97221845e+00 2.07615065e+02 -1.97593203e+01 2.79019710e+00 9.97933784e+01 -5.2991 -0.0007 -0.0006 0.0001 4.1663 8.6600 14.4854 35.5085 43.8601 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4767 35.4932 43.8339 74.3300 106.5138 141.7376 164.7223 177.5436 192.7625 228.4331 240.5102 259.5058 314.2008 385.0136 395.7382 417.4838 434.4714 446.0254 472.0381 486.7555 509.1608 532.6065 559.2454 601.6631 635.5081 690.1878 738.4278 753.2730 763.7731 786.1227 793.8417 815.8378 862.5931 872.7570 888.9394 915.8438 926.7824 927.4798 942.3264 944.8214 965.4999 985.6032 994.1288 1021.5109 1042.4460 1076.5069 1090.6041 1114.2899 1150.7921 1158.1288 1174.9072 1181.9731 1183.4293 1216.9896 1239.3981 1252.5448 1278.1771 1299.7196 1324.1455 1336.6270 1380.5347 1380.9559 1396.3161 1406.4217 1420.5663 1443.3861 1456.2880 1457.3588 1465.2180 1466.2279 1472.6355 1486.7045 1518.7059 1589.7040 1600.7192 1634.5104 1638.7723 2988.7500 2991.9656 3021.5683 3029.0400 3084.1920 3086.3147 3092.5334 3096.6037 3103.7530 3120.3409 3123.2209 3132.0789 3133.7587 3151.0424 3158.3912 3164.2992 4.1217 4.2704 3.3762 5.8333 4.2775 4.2338 3.4386 3.9828 1.0453 2.2407 1.5279 3.8188 2.7764 3.2771 3.2311 3.3434 2.5847 3.0474 3.2157 4.0288 6.0835 4.6404 3.9737 4.8677 3.4867 5.3338 1.7416 2.4662 3.5325 3.8447 2.0513 1.8245 2.5813 3.2154 2.1828 1.8177 2.1588 1.3678 2.1294 1.4129 1.3857 1.3725 1.3402 3.4118 2.4123 2.5762 2.0039 1.7403 1.4502 2.0468 1.1681 1.2857 1.6941 1.5068 1.8114 1.8329 1.6085 1.5508 1.4704 1.3766 1.8606 1.3406 1.2313 3.1182 5.2259 2.1951 2.4800 1.0582 1.0677 1.1166 1.0497 1.0480 3.7049 7.5245 5.3089 6.5157 10.0239 1.0355 1.0359 1.0596 1.0866 1.0995 1.1019 1.0987 1.1006 1.1006 1.0861 1.0860 1.0894 1.0918 1.0945 1.0992 1.0995 0.0004 0.0032 0.0038 0.0190 0.0286 0.0501 0.0550 0.0740 0.0229 0.0689 0.0521 0.1515 0.1615 0.2862 0.2981 0.3433 0.2875 0.3572 0.4222 0.5624 0.9292 0.7756 0.7322 1.0382 0.8297 1.4970 0.5595 0.8245 1.2141 1.3999 0.7616 0.7155 1.1316 1.4430 1.0163 0.8983 1.0925 0.6932 1.1141 0.7431 0.7610 0.7855 0.7804 2.0976 1.5445 1.7590 1.4043 1.2731 1.1315 1.6175 0.9500 1.0583 1.3979 1.3149 1.6394 1.6942 1.5483 1.5435 1.5189 1.4490 2.0893 1.5063 1.4144 3.6340 6.2134 2.6945 3.0989 1.3242 1.3506 1.4143 1.3413 1.3648 5.0347 11.2036 8.0147 10.2563 15.8607 5.4496 5.4635 5.6999 5.8741 6.1622 6.1840 6.1912 6.2178 6.2469 6.2304 6.2415 6.2964 6.3171 6.4030 6.4606 6.4866 0.7567 0.0951 0.7149 1.1095 0.9495 1.1282 3.0584 2.4040 0.0290 2.9951 3.5611 3.1388 0.7466 1.9971 3.1925 5.3670 4.4170 3.1425 0.0832 5.9719 1.2921 9.0444 7.9106 2.3386 0.3409 0.3439 1.5891 5.7180 8.3523 18.1007 71.7665 53.7876 1.2180 6.6601 4.0541 8.1812 37.5998 9.1182 4.7040 1.6799 3.4180 2.9945 0.2177 10.0805 24.6516 41.1006 260.6577 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