Gaussian 09 GINC-KIMIK2075 CBGUSER 000221611 EM64L-G09RevD.01 4-Dec-2017 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 254.13149999999985 0 1 AuxInfo=1/0/N:17,18,16,12,13,15,8,10,11,19,9,14,7,5,6,4,2,3,1/E:(1,2)(4,5)(8,9)(17,18)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34OOOO1OO1NC3C3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s8s10;s8s11;s4s7s8;s7;s1;s2;s3;s5s6s15;s12;s13;s7;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32153.inp" -scrdir="/scratch/" chk=000221611.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 000221611 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 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 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 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 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 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 11 12 13 15 15 15 16 16 16 17 17 17 18 18 18 9 16 10 17 11 18 14 19 34 19 14 15 22 12 13 14 10 11 12 13 20 21 19 23 24 25 26 27 28 29 30 31 32 33 1.3911 1.4595 1.3665 1.4524 1.3808 1.4551 1.2159 1.3769 0.9957 1.2051 1.4041 1.4685 1.0193 1.3919 1.3976 1.5038 1.4122 1.4139 1.4125 1.402 1.0899 1.0902 1.5149 1.1287 1.1195 1.0928 1.0959 1.0943 1.093 1.0959 1.0964 1.0937 1.0959 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 19 14 14 15 12 12 13 1 1 10 2 2 9 3 3 9 8 8 10 8 8 11 4 4 7 7 7 7 19 19 23 1 1 1 25 25 26 2 2 2 28 28 29 3 3 3 31 31 32 5 5 6 1 2 3 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 16 17 18 34 15 22 22 13 14 14 10 11 11 9 12 12 9 13 13 10 20 20 11 21 21 7 8 8 19 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 6 15 15 112.642 118.8181 115.8637 112.594 119.884 121.8398 116.1668 121.7084 119.8762 118.4151 119.9333 121.309 118.7129 127.6799 112.0193 120.2964 123.7506 114.9278 121.1378 119.2939 121.875 118.8158 118.7711 121.695 119.5244 121.1429 125.0555 113.7656 113.2516 109.9741 109.9243 108.7448 108.5105 106.1775 109.828 110.1261 102.1663 110.9731 111.7563 111.6575 109.5266 110.6311 101.557 110.9545 111.8565 111.9421 108.501 111.5577 101.9454 111.2792 111.3841 111.7832 120.1418 111.2158 128.6075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 9 9 9 17 17 10 10 10 18 18 11 11 11 34 34 15 15 22 22 14 14 14 22 22 22 13 13 14 14 12 12 14 14 12 12 13 13 1 1 11 11 1 1 10 10 2 2 9 9 3 3 9 9 7 7 23 23 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 9 9 16 16 16 10 10 17 17 17 11 11 18 18 18 19 19 14 14 14 14 15 15 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 19 19 19 19 19 19 10 11 25 26 27 9 12 28 29 30 9 13 31 32 33 6 15 4 8 4 8 19 23 24 19 23 24 10 20 10 20 11 21 11 21 4 7 4 7 2 12 2 12 3 13 3 13 8 20 8 20 8 21 8 21 5 6 5 6 5 6 -110.2466 72.2192 63.4737 -59.031 -177.788 -1.5208 177.714 70.6243 -51.9895 -170.9711 54.161 -130.7287 72.1003 -50.8337 -170.2677 2.2022 -179.7684 7.2804 -174.7953 170.1343 -11.9414 113.0827 -8.8088 -125.3643 -50.714 -172.6055 70.839 2.0767 -179.3605 -177.72 0.8429 -1.337 179.7906 178.4626 -0.4098 114.2348 -63.5949 -65.5685 116.6018 -0.6348 -179.8133 176.9631 -2.2154 -4.6347 -179.4534 177.8018 2.9831 -179.5508 1.8421 -0.2521 -178.8593 -176.491 2.4064 -1.2406 177.6568 24.2233 -157.9576 146.7997 -35.3811 -98.1201 79.6991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 8935 LenP2D= 28743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.76D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00256 0.00435 0.00583 0.00824 0.00887 0.00983 0.01232 0.01582 0.01718 0.01864 0.01931 0.01957 0.01977 0.02008 0.02044 0.02091 0.02207 0.02259 0.02703 0.03453 0.03953 0.04735 0.05435 0.06225 0.09981 0.10081 0.10150 0.10243 0.10624 0.10667 0.10853 0.13902 0.14619 0.15363 0.15734 0.15914 0.15977 0.15984 0.16025 0.16029 0.16084 0.16136 0.16154 0.16684 0.16890 0.20815 0.22850 0.23073 0.23546 0.23767 0.24345 0.24568 0.24724 0.24944 0.25050 0.25132 0.26328 0.26984 0.28563 0.30696 0.31390 0.31579 0.31915 0.33572 0.34070 0.34130 0.34158 0.34179 0.34324 0.34345 0.34417 0.34435 0.34472 0.34795 0.34952 0.36067 0.37433 0.37577 0.38568 0.40030 0.42305 0.43269 0.44801 0.45176 0.45326 0.45661 0.47072 0.47299 0.48225 0.48669 0.49534 0.52142 0.67058 0.87160 1.00435 RFO step: Lambda=-1.42714579D-07. 1 2 3 0.00132014 0.00000112 0.00000000 0.00000085 0.00000019 0.00000019 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 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 2.66968 2.80928 2.65507 2.79868 2.67160 2.80128 2.40758 2.65697 1.87930 2.35462 2.61559 2.76031 1.92883 2.67674 2.67439 2.84480 2.69226 2.69565 2.67003 2.65647 2.06908 2.06637 2.86646 2.09258 2.09522 2.08849 2.08646 2.07959 2.08235 2.09201 2.07964 2.09030 2.08777 2.07947 1.98994 2.04768 2.00494 1.91839 2.08985 2.13771 2.05307 2.08649 2.15147 2.04478 2.08564 2.12084 2.07662 2.15184 2.03676 2.09176 2.10984 2.06547 2.10591 2.10576 2.14161 2.03557 2.09708 2.08835 2.09772 2.10842 2.13537 2.03936 1.97712 1.93585 1.93936 1.88829 1.88530 1.83114 1.91593 1.92741 1.83885 1.92531 1.92281 1.93186 1.93593 1.91929 1.83087 1.92427 1.93444 1.91712 1.91888 1.93701 1.83760 1.92079 1.91802 1.93005 2.13848 1.95654 2.18814 -1.99965 1.15615 1.11053 -1.01602 -3.10266 -0.94431 2.27840 1.03807 -1.09508 3.12757 1.13823 -2.07025 1.09954 -1.02966 -3.11850 -0.00209 3.13262 0.02406 -3.12675 -3.03887 0.09351 3.13596 1.00860 -1.02116 -0.08053 -2.20788 2.04555 0.04391 -3.07274 -3.13034 0.03619 -0.03543 3.09652 3.13686 -0.01438 -2.84549 0.30547 0.26417 -2.86806 0.03383 3.09187 -3.12161 -0.06357 -0.01020 -3.08336 -3.13766 0.07237 3.06953 -0.09554 0.00610 3.12421 -3.09783 0.05346 -0.02296 3.12833 0.04262 -3.10609 2.19635 -0.95236 -2.11342 1.02105 0.00001 -0.00001 0.00006 -0.00003 -0.00002 -0.00004 -0.00001 0.00001 0.00001 0.00005 -0.00005 -0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00008 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00009 0.00000 0.00002 -0.00002 -0.00003 0.00003 0.00001 -0.00002 0.00008 -0.00006 0.00010 -0.00008 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00001 -0.00005 -0.00003 0.00008 -0.00003 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00005 -0.00074 -0.00073 -0.00136 -0.00137 -0.00130 -0.00023 -0.00028 0.00004 0.00004 0.00001 -0.00007 0.00008 0.00010 -0.00002 0.00041 0.00030 0.00111 0.00107 0.00115 0.00081 0.00077 0.00084 0.00008 0.00033 0.00002 0.00026 -0.00010 -0.00011 -0.00004 -0.00005 0.00124 0.00135 0.00117 0.00129 -0.00017 -0.00017 -0.00010 -0.00010 0.00011 0.00016 0.00003 0.00009 0.00001 -0.00022 0.00002 -0.00021 0.00006 0.00007 0.00002 0.00003 -0.00064 -0.00048 -0.00062 -0.00046 -0.00061 -0.00045 0.00004 0.00001 0.00012 -0.00007 -0.00006 -0.00004 0.00000 0.00001 0.00001 0.00003 -0.00009 0.00000 -0.00001 -0.00002 0.00004 0.00003 -0.00008 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00018 -0.00004 0.00004 -0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00021 -0.00017 0.00020 -0.00004 -0.00006 0.00002 0.00007 -0.00002 0.00012 -0.00010 0.00017 -0.00015 -0.00001 -0.00009 0.00001 0.00008 0.00007 -0.00005 -0.00004 -0.00003 0.00010 -0.00006 0.00004 -0.00006 0.00002 -0.00008 0.00003 0.00005 -0.00015 -0.00005 0.00017 0.00020 -0.00014 -0.00002 0.00004 -0.00007 0.00013 0.00006 -0.00002 -0.00013 0.00001 0.00007 -0.00007 -0.00010 0.00003 0.00006 -0.00002 0.00000 0.00007 0.00000 -0.00004 -0.00001 0.00001 -0.00005 0.00004 0.00086 0.00077 0.00014 0.00008 0.00021 -0.00032 -0.00029 -0.00001 0.00006 -0.00001 -0.00080 -0.00110 0.00017 0.00018 0.00015 0.00004 -0.00006 0.00016 0.00026 -0.00022 -0.00012 -0.00195 -0.00207 -0.00212 -0.00159 -0.00171 -0.00176 -0.00006 -0.00016 0.00003 -0.00006 0.00014 0.00011 0.00005 0.00002 0.00001 -0.00009 0.00010 0.00000 0.00018 0.00014 0.00027 0.00024 -0.00037 -0.00006 -0.00047 -0.00016 -0.00017 -0.00007 -0.00013 -0.00004 0.00027 0.00030 -0.00003 0.00000 0.00055 0.00045 0.00053 0.00043 0.00054 0.00044 0.00006 0.00000 0.00015 -0.00006 -0.00008 -0.00005 0.00000 0.00001 0.00002 0.00005 -0.00007 0.00000 -0.00001 -0.00003 0.00003 0.00003 -0.00010 0.00005 0.00001 0.00001 0.00000 -0.00002 -0.00020 -0.00003 0.00004 -0.00002 0.00002 0.00002 0.00003 0.00004 -0.00003 0.00001 -0.00003 0.00000 -0.00031 -0.00022 0.00027 -0.00009 -0.00005 0.00000 0.00006 -0.00001 0.00014 -0.00013 0.00024 -0.00021 -0.00002 -0.00012 0.00003 0.00009 0.00013 -0.00012 -0.00004 -0.00005 0.00012 -0.00008 0.00004 -0.00005 0.00002 -0.00006 -0.00001 0.00007 -0.00011 -0.00005 0.00009 0.00021 -0.00009 -0.00004 0.00003 -0.00007 0.00014 0.00009 -0.00002 -0.00017 0.00007 0.00002 -0.00007 -0.00010 0.00007 0.00003 -0.00002 0.00002 0.00005 -0.00001 -0.00005 0.00001 0.00000 -0.00004 0.00005 0.00119 0.00102 0.00019 0.00010 0.00026 -0.00106 -0.00103 -0.00137 -0.00131 -0.00130 -0.00103 -0.00139 0.00021 0.00022 0.00016 -0.00004 0.00002 0.00026 0.00024 0.00020 0.00018 -0.00084 -0.00100 -0.00097 -0.00079 -0.00094 -0.00092 0.00002 0.00017 0.00005 0.00020 0.00004 0.00000 0.00001 -0.00004 0.00124 0.00126 0.00127 0.00129 0.00001 -0.00003 0.00017 0.00013 -0.00027 0.00009 -0.00044 -0.00008 -0.00015 -0.00029 -0.00011 -0.00025 0.00033 0.00037 -0.00001 0.00003 -0.00010 -0.00004 -0.00009 -0.00003 -0.00007 -0.00002 2.66974 2.80927 2.65522 2.79862 2.67152 2.80123 2.40758 2.65698 1.87932 2.35466 2.61552 2.76031 1.92882 2.67672 2.67443 2.84483 2.69216 2.69570 2.67004 2.65647 2.06909 2.06635 2.86626 2.09256 2.09527 2.08847 2.08647 2.07961 2.08238 2.09205 2.07961 2.09031 2.08774 2.07947 1.98963 2.04745 2.00521 1.91830 2.08980 2.13771 2.05313 2.08648 2.15161 2.04465 2.08588 2.12062 2.07660 2.15171 2.03679 2.09185 2.10997 2.06536 2.10587 2.10571 2.14173 2.03549 2.09711 2.08829 2.09774 2.10836 2.13536 2.03943 1.97701 1.93580 1.93946 1.88849 1.88520 1.83110 1.91595 1.92734 1.83899 1.92540 1.92279 1.93169 1.93600 1.91930 1.83079 1.92417 1.93450 1.91715 1.91886 1.93703 1.83765 1.92079 1.91797 1.93006 2.13847 1.95650 2.18819 -1.99846 1.15717 1.11072 -1.01592 -3.10241 -0.94537 2.27737 1.03670 -1.09638 3.12627 1.13720 -2.07163 1.09975 -1.02945 -3.11834 -0.00213 3.13264 0.02432 -3.12651 -3.03868 0.09368 3.13511 1.00760 -1.02213 -0.08131 -2.20882 2.04463 0.04394 -3.07257 -3.13029 0.03639 -0.03539 3.09652 3.13686 -0.01442 -2.84425 0.30673 0.26544 -2.86677 0.03384 3.09185 -3.12144 -0.06344 -0.01047 -3.08326 -3.13809 0.07230 3.06938 -0.09583 0.00599 3.12397 -3.09750 0.05384 -0.02298 3.12836 0.04252 -3.10613 2.19627 -0.95238 -2.11350 1.02104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000024 0.004790 0.001320 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.716095e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 11 12 13 15 15 15 16 16 16 17 17 17 18 18 18 9 16 10 17 11 18 14 19 34 19 14 15 22 12 13 14 10 11 12 13 20 21 19 23 24 25 26 27 28 29 30 31 32 33 1.4127 1.4866 1.405 1.481 1.4137 1.4824 1.274 1.406 0.9945 1.246 1.3841 1.4607 1.0207 1.4165 1.4152 1.5054 1.4247 1.4265 1.4129 1.4057 1.0949 1.0935 1.5169 1.1073 1.1087 1.1052 1.1041 1.1005 1.1019 1.107 1.1005 1.1061 1.1048 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 11 19 14 14 15 12 12 13 1 1 10 2 2 9 3 3 9 8 8 10 8 8 11 4 4 7 7 7 7 19 19 23 1 1 1 25 25 26 2 2 2 28 28 29 3 3 3 31 31 32 5 5 6 1 2 3 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 16 17 18 34 15 22 22 13 14 14 10 11 11 9 12 12 9 13 13 10 20 20 11 21 21 7 8 8 19 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 6 15 15 114.0154 117.3232 114.8744 109.9156 119.7395 122.4817 117.6322 119.5473 123.2702 117.1575 119.4985 121.515 118.9816 123.2911 116.6976 119.8489 120.8848 118.343 120.6597 120.651 122.7052 116.6293 120.1536 119.6535 120.1905 120.8036 122.3476 116.8466 113.2805 110.9163 111.1173 108.1908 108.0196 104.9165 109.7746 110.4326 105.3585 110.312 110.169 110.6872 110.9208 109.9672 104.9009 110.2523 110.8351 109.8428 109.9439 110.9823 105.2869 110.0534 109.8946 110.5838 122.5256 112.1017 125.3713 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 9 9 9 17 17 10 10 10 18 18 11 11 11 34 34 15 15 22 22 14 14 14 22 22 22 13 13 14 14 12 12 14 14 12 12 13 13 1 1 11 11 1 1 10 10 2 2 9 9 3 3 9 9 7 7 23 23 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 9 9 16 16 16 10 10 17 17 17 11 11 18 18 18 19 19 14 14 14 14 15 15 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 19 19 19 19 19 10 11 25 26 27 9 12 28 29 30 9 13 31 32 33 6 15 4 8 4 8 19 23 24 19 23 24 10 20 10 20 11 21 11 21 4 7 4 7 2 12 2 12 3 13 3 13 8 20 8 20 8 21 8 21 5 6 5 6 5 -114.5717 66.2425 63.629 -58.2137 -177.7696 -54.1048 130.5425 59.477 -62.7434 179.1966 65.2158 -118.6165 62.999 -58.9954 -178.6769 -0.1198 179.486 1.3785 -179.1494 -174.1146 5.3575 179.6771 57.7885 -58.5079 -4.6138 -126.5024 117.2012 2.5161 -176.0549 -179.3554 2.0736 -2.03 177.4174 179.7286 -0.824 -163.0346 17.5021 15.1356 -164.3277 1.9385 177.1513 -178.855 -3.6422 -0.5846 -176.6634 -179.7744 4.1468 175.8709 -5.4742 0.3494 179.0042 -177.4923 3.0632 -1.3157 179.2399 2.4419 -177.9658 125.8417 -54.5659 -121.0903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.13149999999985 AuxInfo=1/0/N:17,18,16,12,13,15,8,10,11,19,9,14,7,5,6,4,2,3,1/E:(1,2)(4,5)(8,9)(17,18)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34OOOO1OO1NC3C3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s8s10;s8s11;s4s7s8;s7;s1;s2;s3;s5s6s15;s12;s13;s7;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.944217 0.000000 2.905746 4.947121 0.000000 6.453733 5.684782 5.329638 0.000000 7.989481 7.181019 6.915538 4.400941 0.000000 9.681377 8.775472 8.330007 4.605297 2.239238 0.000000 6.424087 5.199619 5.758563 2.283799 2.651878 3.628456 0.000000 4.197001 3.597804 3.631586 2.416622 4.542939 5.769342 2.436097 0.000000 1.391113 2.494090 2.464752 5.086216 6.753597 8.353624 5.066037 2.805919 0.000000 2.426919 1.366468 3.724293 4.674707 6.350336 7.911219 4.387796 2.419999 1.412167 0.000000 2.445092 3.735119 1.380799 4.434817 6.140329 7.613032 4.668422 2.409330 1.413890 2.431412 0.000000 3.718481 2.304237 4.181148 3.437651 5.270653 6.651384 3.059821 1.391923 2.449839 1.412455 2.804453 0.000000 3.727521 4.175160 2.346042 3.116135 5.038635 6.313277 3.472060 1.397584 2.452466 2.818256 1.401963 2.436311 0.000000 5.700134 4.807997 4.835970 1.215893 3.748632 4.520365 1.404093 1.503762 4.309086 3.801080 3.779088 2.506798 2.492928 0.000000 7.881440 6.592062 7.022235 2.778237 2.387538 2.454649 1.468548 3.810909 6.515292 5.836568 6.027513 4.477565 4.743437 2.486534 0.000000 1.459537 3.862413 3.170421 6.936111 9.065824 10.584787 7.332892 4.948682 2.372493 3.393568 3.082829 4.589019 4.355369 6.397572 8.752213 0.000000 2.653896 1.452383 5.301875 7.020574 8.405096 10.110964 6.579945 4.839294 2.934009 2.426924 4.341215 3.661090 5.135294 6.159055 7.995371 3.456343 0.000000 2.938220 5.399396 1.455096 6.593120 7.493022 9.127840 6.674385 4.696726 3.023240 4.360095 2.403509 5.053508 3.506651 5.954449 7.962777 3.369504 5.458383 0.000000 8.571851 7.587760 7.416886 3.838462 1.376861 1.205051 2.491602 4.693701 7.247118 6.750839 6.598595 5.500488 5.333497 3.521323 1.514909 9.519691 8.918793 8.204919 0.000000 4.584856 2.470131 5.270955 3.625640 5.323220 6.588207 2.981470 2.174326 3.427914 2.160336 3.894254 1.089939 3.431074 2.742819 4.258151 5.448068 3.922254 6.118379 5.434854 0.000000 4.601171 5.264925 2.539797 3.056307 4.906841 5.963517 3.697105 2.177801 3.433544 3.908307 2.158802 3.429303 1.090200 2.714845 4.740121 5.096545 6.206748 3.724986 5.127668 4.341796 0.000000 6.139418 4.897684 5.685097 3.196330 2.390660 3.941704 1.019282 2.608336 4.854545 4.165248 4.575595 2.991534 3.564375 2.126129 2.125032 7.206362 6.209583 6.407458 2.737214 2.937017 3.913680 0.000000 8.245373 7.056411 7.198710 2.323617 3.275796 2.702324 2.136156 4.054190 6.855610 6.237153 6.272339 4.853940 4.915630 2.564446 1.128744 8.957957 8.476421 8.281234 2.160556 4.675734 4.783937 3.032118 0.000000 8.427762 6.779043 7.880639 3.567884 2.961327 2.921012 2.128456 4.480308 7.089542 6.227481 6.786355 4.861126 5.577954 3.251683 1.119470 9.342422 8.198336 8.789595 2.150577 4.395510 5.711574 2.569118 1.797606 0.000000 2.099150 3.595650 3.852458 6.768241 9.290972 10.691214 7.308302 4.937523 2.668898 3.307849 3.509757 4.436772 4.579534 6.317073 8.700959 1.092782 3.259349 4.320667 9.618148 5.164801 5.382616 7.274140 8.836942 9.218145 0.000000 2.105229 4.605490 2.506851 6.692608 8.951363 10.363640 7.309834 4.894496 2.640974 3.856385 2.812138 4.843972 4.051285 6.271383 8.674700 1.095901 4.425107 2.864091 9.365404 5.802894 4.595502 7.264794 8.796121 9.371995 1.803462 0.000000 2.000215 4.474684 3.923151 8.005453 9.915695 11.529718 8.290395 5.948406 3.238989 4.221446 3.999731 5.513511 5.336911 7.421242 9.728551 1.094269 3.730892 3.753320 10.452177 6.331525 6.058457 8.086881 9.985560 10.298225 1.810543 1.812065 0.000000 2.529828 2.089351 5.229108 7.216427 9.080243 10.680702 7.110182 5.141910 3.028753 2.794433 4.406446 4.069653 5.304651 6.493440 8.527275 2.848806 1.093039 5.465836 9.510082 4.420175 6.339601 6.862935 8.888295 8.788876 2.431364 3.876250 3.091453 0.000000 2.270090 2.105247 4.966004 7.345206 8.303585 10.154720 6.760693 5.013135 2.811610 2.684956 4.157185 3.991393 5.101621 6.403156 8.203530 3.335134 1.095903 4.850845 8.966598 4.415754 6.126636 6.276373 8.760012 8.478937 3.487578 4.268387 3.447113 1.803473 0.000000 3.736597 1.987381 6.373850 7.655719 8.869266 10.572154 7.051990 5.574460 3.973474 3.249602 5.362150 4.279950 6.044571 6.775029 8.406095 4.493141 1.096444 6.506182 9.371381 4.281785 7.129870 6.642650 8.934943 8.469628 4.208483 5.491691 4.672039 1.813630 1.816919 0.000000 3.583120 5.686667 2.079330 6.589022 6.841959 8.571941 6.384019 4.718390 3.466887 4.633161 2.758458 5.161505 3.579909 5.858210 7.610846 4.298284 5.855923 1.093744 7.677770 6.186628 3.699121 6.014286 8.026343 8.445880 5.218923 3.899559 4.674121 6.049647 5.167228 6.841772 0.000000 2.182570 4.869881 2.119014 7.062841 7.988381 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1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|33 H 1S|2S|34 H 1S|2S 1.13228 0.85944 0.93535 0.91884 0.96705 1.34710 1.13743 0.17160 0.45850 0.38329 1.13228 0.85939 0.94428 0.88811 1.09295 1.08215 1.27886 0.25145 0.28401 0.43965 1.13228 0.85943 0.94003 0.90312 1.24215 1.11086 1.09772 0.37581 0.31649 0.30523 1.13243 0.85925 0.97100 0.84053 1.29590 1.04618 1.07194 0.41825 0.35015 0.23298 1.13230 0.85948 0.94918 0.86955 1.23215 1.20701 1.03048 0.45550 0.45510 0.24369 1.13246 0.85921 0.97645 0.82731 1.06700 1.06106 1.28091 0.23869 0.31960 0.43178 1.15919 0.83117 0.82693 0.70635 0.93073 1.16046 1.01278 0.10311 0.44352 0.20190 1.17429 0.81391 0.75538 0.40241 0.89540 0.93650 0.80115 -0.05380 -0.30825 0.18729 1.17426 0.81394 0.75371 0.31516 0.77817 0.93435 0.88232 -0.00182 0.11402 0.21833 1.17438 0.81383 0.77211 0.30885 0.92986 0.80193 0.83002 -0.06600 0.00030 0.17392 1.17438 0.81386 0.77000 0.29973 0.90368 0.81080 0.84756 -0.06662 -0.02775 0.18337 1.17428 0.81398 0.74337 0.57765 0.89359 0.94293 0.81685 0.19741 0.16564 0.24079 1.17429 0.81397 0.74421 0.58294 0.89028 0.94466 0.81646 0.17843 0.20419 0.22765 1.17447 0.81390 0.79106 0.26345 0.91149 0.75898 0.84682 0.10145 0.15130 0.07489 1.17424 0.81429 0.72889 0.67034 0.78659 0.93105 0.94694 0.04098 0.18321 0.17171 1.17435 0.81424 0.74943 0.68717 0.83271 0.96460 0.84704 0.13145 0.19712 0.13684 1.17434 0.81422 0.75358 0.68002 0.73022 0.97111 0.94299 0.06915 0.18359 0.18478 1.17432 0.81427 0.74861 0.69227 0.91629 0.97868 0.75665 0.17858 0.18896 0.09291 1.17462 0.81398 0.81550 0.19158 0.84095 0.80054 0.81686 0.10237 0.14661 0.09100 0.51173 0.20713 0.51078 0.21001 0.48941 0.17261 0.48716 0.22277 0.50187 0.23911 0.51811 0.25831 0.51422 0.22485 0.51700 0.25048 0.52026 0.26265 0.51276 0.23959 0.51682 0.25667 0.51787 0.25659 0.51196 0.22623 0.51640 0.25403 0.46823 0.14450 4.1858 1.4420 4.6577 6.4261 -100.8620 -107.8315 -113.4359 -5.8448 -10.0420 -7.1390 6.5145 -0.4551 -6.0594 -5.8448 -10.0420 -7.1390 214.7400 -22.9660 32.0104 18.6030 45.8179 42.4311 -0.8600 -14.5513 16.6143 13.8221 -7277.2572 -1437.1708 -660.0493 -493.9749 -414.1549 -192.5114 38.3880 -302.9492 4.4772 -1280.4411 -1114.6313 -327.9701 -89.6808 -40.7731 -49.5254 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 0 254.13149999999985 AuxInfo=1/0/N:17,18,16,12,13,15,8,10,11,19,9,14,7,5,6,4,2,3,1/E:(1,2)(4,5)(8,9)(17,18)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34OOOO1OO1NC3C3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s8s10;s8s11;s4s7s8;s7;s1;s2;s3;s5s6s15;s12;s13;s7;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.892324 0.000000 2.890677 4.958510 0.000000 6.503623 6.096749 5.101581 0.000000 8.278004 6.158346 8.460063 4.839743 0.000000 10.097790 8.250290 9.751539 5.183988 2.326651 0.000000 6.533183 5.146496 6.115625 2.311922 2.624091 3.672092 0.000000 4.256087 3.709995 3.722899 2.437580 4.800541 6.134250 2.462508 0.000000 1.412736 2.490217 2.470604 5.116078 7.042099 8.760169 5.155109 2.844195 0.000000 2.451051 1.405004 3.758861 4.885889 5.892420 7.769323 4.334084 2.458323 1.424683 0.000000 2.477390 3.768539 1.413748 4.256692 7.145525 8.561358 4.892943 2.444925 1.426474 2.456409 0.000000 3.741139 2.398784 4.233458 3.712899 4.643550 6.399443 2.931160 1.416472 2.455570 1.412919 2.820266 0.000000 3.758349 4.237439 2.421114 2.855453 6.158086 7.345695 3.716673 1.415228 2.460905 2.835250 1.405742 2.446712 0.000000 5.759856 4.968654 4.911148 1.274034 4.003784 4.886494 1.384108 1.505402 4.348207 3.859863 3.796756 2.571420 2.492785 0.000000 7.977610 6.561206 7.353536 2.766748 2.425413 2.457967 1.460694 3.820377 6.588969 5.790493 6.217327 4.382915 4.941787 2.460732 0.000000 1.486606 3.882033 3.106960 7.156914 8.951480 10.768845 7.244111 5.022880 2.432137 3.489464 3.103009 4.661873 4.377435 6.468714 8.661568 0.000000 2.964947 1.480999 5.420837 7.156300 7.389479 9.450165 6.378255 4.811675 3.087162 2.465282 4.436581 3.588870 5.143790 6.112328 7.771743 4.135731 0.000000 3.097018 5.446932 1.482374 6.060442 9.484329 10.781020 7.137257 4.711049 3.097928 4.409008 2.441137 5.063779 3.499764 5.917465 8.375741 3.551030 5.519585 0.000000 8.854717 7.032535 8.590775 4.268484 1.406007 1.246009 2.487154 4.940711 7.523312 6.527294 7.367826 5.160492 6.194395 3.778865 1.516868 9.534181 8.254219 9.622150 0.000000 4.590012 2.552145 5.327092 4.092704 3.844414 5.768818 2.690564 2.209342 3.424904 2.140554 3.913477 1.094912 3.456909 2.854189 4.050508 5.527229 3.750681 6.113549 4.546478 0.000000 4.645196 5.330626 2.644413 2.520631 6.591580 7.466987 4.021899 2.174821 3.452110 3.928559 2.172049 3.436386 1.093478 2.671897 5.017630 5.122605 6.211140 3.708173 6.404053 4.366297 0.000000 6.288194 4.543335 6.317217 3.239433 2.149673 3.827809 1.020694 2.658118 4.985251 3.961699 5.000886 2.620559 4.027019 2.115408 2.135043 6.994415 5.829419 7.338378 2.581960 2.091805 4.550921 0.000000 8.372367 7.039477 7.604051 2.753432 3.182493 2.752432 2.124794 4.175095 6.970419 6.222348 6.517473 4.820839 5.207433 2.766569 1.107348 9.172673 8.121988 8.491443 2.139124 4.524763 5.183241 2.902866 0.000000 8.358854 7.208963 7.443795 2.748771 3.151804 2.772511 2.128359 4.190427 6.970958 6.332610 6.436609 4.966201 5.107229 2.775133 1.108745 8.893160 8.482455 8.565244 2.137924 4.800146 4.997704 2.861461 1.757161 0.000000 2.131462 3.662969 3.783050 7.181617 8.470737 10.369125 6.993578 5.002242 2.736079 3.437035 3.514611 4.526656 4.580583 6.384421 8.396641 1.105183 4.178696 4.490644 9.145493 5.277299 5.379113 6.637050 9.022137 8.608814 0.000000 2.138940 4.646360 2.423342 6.854866 9.171571 10.823167 7.255750 4.973119 2.704998 3.959179 2.828762 4.926430 4.073707 6.338442 8.614625 1.104105 5.020480 3.028429 9.610323 5.899139 4.619957 7.146522 9.098134 8.729376 1.813186 0.000000 2.070660 4.495268 3.891824 8.202815 9.928057 11.799460 8.283253 6.049290 3.326376 4.332884 4.058267 5.605331 5.392384 7.517021 9.713643 1.100472 4.432181 3.996911 10.559805 6.420657 6.118811 8.000927 10.205210 9.975542 1.808633 1.813435 0.000000 2.256657 2.138477 4.948499 7.508243 8.239780 10.260572 7.002991 5.140901 2.852164 2.767632 4.207834 4.095151 5.175879 6.556697 8.435428 3.383933 1.101933 4.897117 9.040805 4.494776 6.200098 6.536534 8.785156 9.060686 3.616909 4.307495 3.504725 0.000000 3.515551 2.130409 5.609045 6.977552 7.362436 9.299199 6.287815 4.797994 3.434135 2.778643 4.603689 3.652614 5.178284 6.000093 7.620412 4.868576 1.107044 5.552108 8.136013 3.750061 6.195915 5.825010 7.826226 8.407121 5.057070 5.637295 5.187614 1.812276 0.000000 3.845807 2.059773 6.442230 8.012876 7.653133 9.814674 6.992412 5.674099 4.072113 3.338663 5.454763 4.353574 6.124123 6.899579 8.343970 4.819704 1.100496 6.565831 8.652243 4.304645 7.206804 6.324078 8.746613 9.093220 4.703584 5.797493 4.997327 1.813283 1.806577 0.000000 3.761723 5.704250 2.130630 5.709032 9.350474 10.507014 6.938702 4.618305 3.505223 4.614577 2.745738 5.073198 3.478076 5.683392 8.097747 4.484872 5.734842 1.106139 9.388326 6.071836 3.574968 7.233421 8.073245 8.335617 5.375859 4.052461 4.962259 5.246186 5.554679 6.819576 0.000000 2.419727 4.943256 2.142635 6.683535 9.642193 11.121260 7.461056 5.009687 2.841243 4.136839 2.731315 5.052651 3.992335 6.354856 8.783916 3.024594 4.786700 1.104799 9.926501 6.042694 4.445048 7.523344 8.940928 9.073813 4.051780 2.807087 3.273408 4.037489 4.870627 5.787248 1.811685 0.000000 3.895237 6.441219 2.066030 6.782517 10.417669 11.644521 8.022653 5.626590 4.056790 5.420842 3.331278 6.071544 4.320959 6.759998 9.214448 4.012885 6.499393 1.100408 10.504549 7.140228 4.339482 8.268377 9.331863 9.310521 4.984439 3.296587 4.313187 5.791351 6.583547 7.514457 1.806336 1.812822 0.000000 9.064665 6.787417 9.395877 5.816374 0.994482 2.417477 3.618306 5.757355 7.880403 6.672928 8.067100 5.494195 7.123342 4.998192 3.292249 9.721943 7.981573 10.415953 1.979504 4.618695 7.578582 3.100522 3.967262 3.938954 9.183607 9.996636 10.670931 8.882221 7.971109 8.129893 10.296524 10.530970 11.359405 0.000000 0.6706634 0.1652414 0.1388207 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 212 213 213 213 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 8844 LenP2D= 28323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.28D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 212 212 212 212 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -970.780534712043 -970.660990050120 0.119544661923 -970.990916368805 -0.329926318685 -970.983676578390 0.007239790415 -971.094954263606 -0.111277685216 -971.130258219396 -0.035303955790 -971.130998638585 -0.000740419189 -971.131233178385 -0.000234539801 -971.131243871864 -0.000010693479 -971.131207778986 0.000036092878 -971.131206714337 0.000001064648 -971.131208237753 -0.000001523415 -971.131208234490 0.000000003263 -971.131208262438 -0.000000027949 -971.131208265575 -0.000000003137 -971.131208265749 -0.000000000174 -971.131208265792 -0.000000000043 -971.131208265786 0.000000000005 -971.131208266 18 9.678127065870e+02 -5.162006638296e+03 1.779323023976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.64682613e+00 5.67312554e-01 1.83249508e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 8 8 7 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 0.006565885 -0.002853158 0.008151814 0.002534919 0.010021206 0.000358395 0.007646201 -0.005413845 -0.007010261 -0.013557720 -0.031305208 -0.064762611 0.020078846 0.003448666 0.023587408 -0.060529747 -0.028974365 -0.021795899 -0.007317231 -0.001799848 -0.005283517 -0.015955404 -0.002874676 -0.003740877 -0.011926348 0.003168560 0.002210891 -0.019296652 -0.002959478 -0.004445658 -0.015468689 -0.000174424 -0.009161348 0.001953019 -0.000480911 0.001556614 0.003477764 -0.002084515 -0.002239412 0.007587174 0.032510485 0.060424283 0.000590498 0.008040346 -0.015434078 0.007370764 -0.001384404 0.008253693 -0.002368499 0.013430560 0.005305156 0.006059802 -0.010094911 -0.001512408 0.037522063 0.020884548 0.008517843 -0.000118887 0.002228346 0.000101927 0.000283340 -0.001755857 -0.000048206 0.004693013 -0.000518675 0.000678898 0.005308497 0.004217268 0.014641913 0.000224462 -0.006468577 0.000869914 0.001925951 0.003822833 -0.008111841 0.001571507 -0.005083528 -0.003976586 0.008396631 -0.001962169 -0.005065752 0.008595470 0.001301489 -0.001619060 0.003867049 0.001655341 0.002441424 0.007430048 0.003516604 0.001665973 -0.002360151 -0.001652132 0.008449969 0.002659994 0.001564254 0.003779389 0.004064401 -0.003404836 0.007770487 -0.001507971 0.001435009 -0.004558477 0.064762611 0.014469894 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -971.157405397530 -971.157761919349 -0.000356521819 -971.157762189813 -0.000000270465 -971.157763503957 -0.000001314143 -971.157917508151 -0.000154004194 -971.157916763504 0.000000744647 -971.157917935518 -0.000001172014 -971.157917995844 -0.000000060326 -971.157918031995 -0.000000036152 -971.157918034689 -0.000000002694 -971.157918034932 -0.000000000243 -971.157918034979 -0.000000000047 -971.157918034988 -0.000000000010 -971.157918035 13 9.667692575534e+02 -5.110880355812e+03 1.754419769257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 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 -18.835364 -18.795185 -18.787515 -18.787203 -18.786599 -18.732145 -14.032781 -10.061856 -10.003860 -9.973726 -9.972095 -9.969868 -9.964820 -9.949084 -9.944691 -9.941543 -9.928184 -9.917910 -9.909094 -1.039144 -0.977915 -0.960150 -0.959909 -0.949424 -0.947130 -0.852646 -0.786809 -0.714253 -0.695246 -0.687101 -0.650776 -0.624490 -0.623307 -0.589978 -0.573041 -0.549210 -0.532263 -0.501434 -0.477154 -0.467891 -0.456537 -0.450528 -0.434679 -0.431805 -0.423972 -0.422855 -0.410648 -0.406133 -0.402706 -0.392032 -0.389162 -0.385649 -0.378968 -0.374046 -0.362940 -0.354722 -0.348302 -0.337317 -0.329483 -0.310880 -0.305448 -0.298919 -0.284828 -0.261914 -0.255435 -0.248170 -0.229162 -0.223364 -0.211498 -0.205178 -0.201343 -0.074150 -0.069970 -0.041320 0.001441 0.015113 0.022479 0.047256 0.052649 0.067161 0.085692 0.091950 0.108219 0.109450 0.115145 0.122210 0.127582 0.136344 0.144686 0.151925 0.156352 0.164486 0.165612 0.169396 0.175223 0.178788 0.181593 0.186249 0.195894 0.197894 0.209118 0.217420 0.220842 0.226074 0.232792 0.239393 0.249649 0.256639 0.265091 0.269991 0.271085 0.278427 0.286444 0.292081 0.295366 0.305060 0.312193 0.314037 0.318289 0.335177 0.344885 0.350179 0.361598 0.368782 0.374592 0.390094 0.395097 0.399208 0.418919 0.431693 0.438017 0.456374 0.457404 0.467271 0.473428 0.489163 0.493839 0.506392 0.518867 0.543251 0.559272 0.570050 0.576334 0.583162 0.590086 0.599309 0.618242 0.634141 0.649517 0.671531 0.697114 0.731006 0.739375 0.749836 0.759828 0.766322 0.791947 0.802547 0.814126 0.824231 0.841147 0.844794 0.860851 0.868157 0.879966 0.888561 0.900332 0.902220 0.917232 0.937057 0.947612 0.965999 0.988925 0.996368 1.013228 1.054800 1.056720 1.063958 1.076376 1.091904 1.097211 1.106307 1.118974 1.124437 1.143438 1.151647 1.166557 1.168044 1.175240 1.202931 1.216312 1.276072 1.322086 1.408043 1.434135 1.560829 1.655410 1.691935 1.709730 1.740292 1.766852 22.267747 22.370675 22.503844 22.511505 22.522258 22.528518 22.560901 22.574002 22.607849 22.662646 22.706290 22.785805 31.498947 41.421354 41.506973 41.533854 41.551207 41.566339 41.567623 29.116453 29.117518 29.117317 29.116969 29.117474 29.117749 22.044981 15.957616 15.956773 15.955659 15.955111 15.955307 15.956944 15.958485 15.958520 15.958447 15.953625 15.953280 15.952799 2.510976 2.410478 2.849870 2.536096 2.643372 2.421461 2.143167 1.609927 1.703886 1.727579 1.764518 1.630929 1.651442 1.657686 1.810423 1.720035 1.662459 1.741945 1.571945 1.640663 1.574983 1.714226 1.185740 1.729062 2.183109 1.508674 1.442689 1.381316 1.356636 1.230985 1.437285 1.357265 1.455027 1.244833 1.557272 2.206222 1.437785 1.538448 1.861122 1.571277 1.947079 1.739140 2.366782 1.887659 2.120134 2.466555 1.993105 2.120907 2.006900 1.811168 2.384820 1.936539 1.792607 2.282468 1.632515 2.108987 1.641411 2.002506 1.933268 2.010408 1.573894 1.615627 1.559839 1.437050 1.731490 1.390674 1.798964 1.282829 2.210077 1.367945 1.273128 1.364575 1.518335 1.497920 1.589860 1.517493 1.126154 1.390491 1.670068 1.746559 2.388549 1.523693 1.783016 1.640013 1.499705 1.735504 1.283924 1.318132 1.368247 1.618450 1.650485 1.796787 1.447012 1.864048 1.511804 2.167986 1.649700 1.941036 1.903296 2.126133 1.817064 1.525797 1.691874 2.140286 1.673800 1.590932 1.753030 1.837310 2.315302 2.406944 2.760965 1.682700 3.263944 2.121100 2.310849 2.053887 2.183661 1.995167 1.951840 2.083665 2.045769 2.246244 2.367946 2.563240 2.554886 2.640943 2.627083 2.397207 2.431617 2.495098 2.427985 2.538643 2.430174 2.600317 2.281838 2.687435 2.718013 2.593090 2.639576 2.798905 2.758956 2.714010 2.819512 2.799143 2.746850 2.841062 2.744558 2.901444 3.009455 2.871163 2.697959 2.753747 2.836103 2.821499 2.809630 2.921035 2.687411 2.645412 2.740027 2.671599 2.766643 2.784725 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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 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|33 H 1S|2S|34 H 1S|2S 1.13232 0.85943 0.93741 0.92195 1.01084 1.34254 1.07505 0.23857 0.46395 0.32662 1.13232 0.85942 0.94211 0.90648 1.22458 1.05965 1.14427 0.37241 0.30252 0.34631 1.13234 0.85941 0.94092 0.91779 1.12249 1.18570 1.11634 0.28988 0.36590 0.37284 1.13252 0.85920 0.97120 0.86592 1.29386 1.04825 1.03419 0.44322 0.24475 0.39052 1.13235 0.85943 0.95173 0.88302 1.19088 0.99312 1.26621 0.42831 0.22027 0.52403 1.13256 0.85913 0.97980 0.85331 1.05133 1.30257 1.01753 0.20556 0.44696 0.36714 1.15912 0.83117 0.82099 0.71942 0.93922 0.99836 1.18526 0.11714 0.17169 0.48112 1.17434 0.81389 0.75198 0.46281 0.89773 0.90706 0.80630 -0.08328 -0.28418 0.16180 1.17438 0.81391 0.75995 0.35721 0.76819 0.91834 0.86243 -0.01547 0.10567 0.21201 1.17443 0.81387 0.76544 0.35477 0.94195 0.76818 0.82732 -0.08506 0.00601 0.19530 1.17442 0.81387 0.76452 0.34974 0.87808 0.83639 0.82600 -0.09969 -0.02810 0.19241 1.17432 0.81397 0.74416 0.59131 0.91269 0.91085 0.80993 0.21600 0.11993 0.22687 1.17433 0.81394 0.74727 0.60656 0.90313 0.94060 0.78566 0.15801 0.20682 0.22601 1.17452 0.81399 0.78840 0.24875 0.90311 0.84792 0.74362 0.07502 0.05457 0.18128 1.17423 0.81430 0.73680 0.63121 0.78072 0.91140 0.98188 0.02691 0.10598 0.22364 1.17438 0.81430 0.74728 0.69918 0.90232 0.98343 0.73716 0.17537 0.19775 0.09320 1.17438 0.81431 0.74829 0.69381 0.86144 0.96944 0.79562 0.14530 0.20605 0.11555 1.17438 0.81431 0.74691 0.69627 0.85871 0.94714 0.82009 0.15460 0.17926 0.13480 1.17469 0.81395 0.81080 0.24559 0.87288 0.83567 0.71076 0.07679 0.10428 0.17473 0.51244 0.24667 0.50456 0.19796 0.48603 0.14443 0.50157 0.21658 0.50104 0.21803 0.51223 0.25480 0.50890 0.23094 0.51409 0.25681 0.50787 0.22828 0.51273 0.27166 0.51400 0.25567 0.51243 0.26039 0.50991 0.24137 0.51384 0.25385 0.46841 0.13712 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 34 O O O O O O N 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 -0.308699 -0.290069 -0.303600 -0.283618 -0.449342 -0.215876 -0.423483 0.391567 0.043379 0.237797 0.292356 -0.520031 -0.562334 0.168815 -0.387057 -0.524363 -0.524191 -0.526464 0.179856 0.240890 0.297480 0.369537 0.281852 0.280932 0.232965 0.260169 0.229097 0.263842 0.215606 0.230324 0.227174 0.248715 0.232307 0.394468 0.00000 1.49800827e+00 1.41141241e+00 5.08808931e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8076 3.5875 1.2933 5.3889 -106.6923 -109.4180 -106.7564 -13.1143 1.0243 -1.4640 0.9299 -1.7958 0.8659 -13.1143 1.0243 -1.4640 240.2179 17.2805 -20.9874 1.2157 26.7676 -3.4341 12.9209 4.6430 7.9991 -1.9082 -8114.2124 -1603.2667 -456.8657 132.9447 -345.4565 27.2177 -159.2154 -189.2513 -140.8835 -1197.7726 -1218.1536 -334.8530 -76.7419 -10.6659 126.5444 0 -971.157918 5.925E-9 3.153E-5 0.6913526,-1.3351139,0.6437612,-9.7501878,0.7615718,-1.0884746 C01 [X(C12H15N1O6)] 1.4980083 1.4114124 0.5088089 @ 0.000050250 -0.000058284 0.000012545 0.000017160 0.000077530 0.000035928 -0.000011409 -0.000002171 0.000043902 -0.000006422 0.000008719 0.000001541 0.000020565 0.000009326 0.000015181 -0.000047693 0.000011218 0.000005409 0.000016497 -0.000014860 -0.000019118 0.000013796 0.000036080 0.000026184 -0.000043430 0.000118507 0.000022020 0.000020250 -0.000109003 -0.000042403 0.000015261 -0.000033825 0.000000661 -0.000023162 -0.000028491 -0.000011788 0.000017466 -0.000014715 -0.000021546 -0.000036077 0.000033675 -0.000008845 -0.000031037 0.000057048 0.000051402 -0.000060664 0.000022798 -0.000002698 -0.000012847 0.000017487 -0.000049351 -0.000001991 0.000028744 -0.000046105 0.000097028 -0.000077381 -0.000051638 0.000030932 0.000014842 0.000014717 -0.000004428 0.000009137 0.000001388 -0.000013578 -0.000014917 -0.000002318 0.000015919 -0.000021934 -0.000018064 -0.000027055 -0.000006985 -0.000013118 0.000008690 0.000002865 0.000009652 0.000013808 -0.000008105 0.000012149 0.000013107 -0.000010053 -0.000010521 -0.000009253 -0.000013718 0.000032399 0.000011415 -0.000017035 0.000014878 -0.000016014 -0.000007186 -0.000004174 -0.000001411 -0.000005058 0.000001371 -0.000002918 -0.000003355 -0.000003903 0.000001336 -0.000001473 0.000005239 -0.000014089 0.000000570 -0.000000979 254.13149999999985 AuxInfo=1/0/N:17,18,16,12,13,15,8,10,11,19,9,14,7,5,6,4,2,3,1/E:(1,2)(4,5)(8,9)(17,18)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34OOOO1OO1NC3C3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s8s10;s8s11;s4s7s8;s7;s1;s2;s3;s5s6s15;s12;s13;s7;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000221611 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H15NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.13149999999985 0 1 AuxInfo=1/0/N:17,18,16,12,13,15,8,10,11,19,9,14,7,5,6,4,2,3,1/E:(1,2)(4,5)(8,9)(17,18)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34OOOO1OO1NC3C3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s8s10;s8s11;s4s7s8;s7;s1;s2;s3;s5s6s15;s12;s13;s7;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1032.inp" -scrdir="/scratch/" chk=000221611-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 000221611 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 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 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 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 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| 0.000117 0.000045 0.045239 0.015692 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.114026e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1418.5334209380 220 516 220 71 71 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 34 34 34 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 0 254.13149999999985 AuxInfo=1/0/N:17,18,16,12,13,15,8,10,11,19,9,14,7,5,6,4,2,3,1/E:(1,2)(4,5)(8,9)(17,18)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34OOOO1OO1NC3C3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s8s10;s8s11;s4s7s8;s7;s1;s2;s3;s5s6s15;s12;s13;s7;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.892323 0.000000 2.890677 4.958510 0.000000 6.503622 6.096749 5.101581 0.000000 8.278004 6.158347 8.460064 4.839744 0.000000 10.097790 8.250291 9.751539 5.183989 2.326651 0.000000 6.533183 5.146496 6.115625 2.311922 2.624092 3.672092 0.000000 4.256086 3.709995 3.722899 2.437581 4.800541 6.134250 2.462508 0.000000 1.412736 2.490216 2.470605 5.116078 7.042099 8.760169 5.155109 2.844194 0.000000 2.451051 1.405004 3.758861 4.885888 5.892421 7.769323 4.334083 2.458322 1.424682 0.000000 2.477390 3.768539 1.413749 4.256691 7.145525 8.561358 4.892943 2.444925 1.426475 2.456408 0.000000 3.741138 2.398785 4.233457 3.712898 4.643551 6.399443 2.931159 1.416471 2.455569 1.412918 2.820265 0.000000 3.758349 4.237439 2.421114 2.855453 6.158087 7.345695 3.716673 1.415228 2.460905 2.835250 1.405742 2.446711 0.000000 5.759855 4.968654 4.911148 1.274035 4.003785 4.886495 1.384108 1.505402 4.348207 3.859862 3.796755 2.571419 2.492784 0.000000 7.977610 6.561207 7.353537 2.766749 2.425413 2.457967 1.460695 3.820377 6.588969 5.790493 6.217327 4.382915 4.941787 2.460733 0.000000 1.486607 3.882033 3.106960 7.156913 8.951480 10.768845 7.244110 5.022879 2.432137 3.489464 3.103009 4.661873 4.377435 6.468714 8.661568 0.000000 2.964947 1.480998 5.420837 7.156300 7.389480 9.450166 6.378255 4.811674 3.087161 2.465283 4.436581 3.588870 5.143790 6.112328 7.771743 4.135732 0.000000 3.097018 5.446932 1.482374 6.060442 9.484330 10.781020 7.137257 4.711049 3.097929 4.409008 2.441138 5.063778 3.499764 5.917465 8.375741 3.551031 5.519585 0.000000 8.854716 7.032535 8.590774 4.268485 1.406007 1.246009 2.487154 4.940711 7.523311 6.527293 7.367825 5.160492 6.194395 3.778865 1.516867 9.534180 8.254219 9.622150 0.000000 4.590012 2.552146 5.327092 4.092705 3.844414 5.768818 2.690563 2.209342 3.424904 2.140554 3.913477 1.094913 3.456909 2.854189 4.050508 5.527229 3.750681 6.113549 4.546478 0.000000 4.645196 5.330626 2.644412 2.520630 6.591580 7.466987 4.021899 2.174821 3.452110 3.928559 2.172048 3.436386 1.093477 2.671896 5.017631 5.122604 6.211140 3.708173 6.404053 4.366297 0.000000 6.288193 4.543335 6.317216 3.239434 2.149674 3.827809 1.020695 2.658118 4.985251 3.961699 5.000885 2.620559 4.027019 2.115408 2.135044 6.994414 5.829418 7.338378 2.581960 2.091805 4.550921 0.000000 8.372367 7.039477 7.604051 2.753432 3.182493 2.752431 2.124795 4.175095 6.970419 6.222347 6.517473 4.820840 5.207433 2.766569 1.107348 9.172673 8.121988 8.491443 2.139123 4.524763 5.183242 2.902867 0.000000 8.358854 7.208964 7.443795 2.748772 3.151804 2.772510 2.128359 4.190428 6.970958 6.332610 6.436609 4.966202 5.107230 2.775134 1.108745 8.893160 8.482455 8.565245 2.137923 4.800147 4.997705 2.861461 1.757162 0.000000 2.131462 3.662969 3.783050 7.181617 8.470737 10.369125 6.993578 5.002242 2.736079 3.437035 3.514611 4.526655 4.580583 6.384421 8.396641 1.105183 4.178696 4.490644 9.145492 5.277299 5.379113 6.637049 9.022137 8.608815 0.000000 2.138941 4.646359 2.423343 6.854866 9.171571 10.823167 7.255750 4.973119 2.704998 3.959179 2.828762 4.926430 4.073707 6.338442 8.614626 1.104105 5.020481 3.028430 9.610323 5.899139 4.619957 7.146522 9.098134 8.729377 1.813186 0.000000 2.070660 4.495268 3.891824 8.202815 9.928058 11.799460 8.283253 6.049290 3.326377 4.332885 4.058268 5.605331 5.392384 7.517021 9.713643 1.100473 4.432182 3.996911 10.559805 6.420658 6.118810 8.000927 10.205210 9.975543 1.808633 1.813435 0.000000 2.256658 2.138477 4.948499 7.508243 8.239781 10.260572 7.002991 5.140901 2.852164 2.767632 4.207834 4.095151 5.175879 6.556697 8.435428 3.383933 1.101933 4.897117 9.040805 4.494776 6.200098 6.536534 8.785156 9.060687 3.616909 4.307495 3.504726 0.000000 3.515550 2.130408 5.609045 6.977551 7.362436 9.299198 6.287814 4.797993 3.434134 2.778643 4.603688 3.652613 5.178284 6.000092 7.620411 4.868576 1.107043 5.552108 8.136012 3.750060 6.195914 5.825010 7.826225 8.407121 5.057069 5.637295 5.187614 1.812275 0.000000 3.845807 2.059773 6.442231 8.012876 7.653133 9.814674 6.992412 5.674099 4.072112 3.338664 5.454763 4.353575 6.124123 6.899579 8.343970 4.819705 1.100496 6.565831 8.652243 4.304645 7.206804 6.324078 8.746614 9.093221 4.703584 5.797493 4.997328 1.813283 1.806576 0.000000 3.761722 5.704249 2.130630 5.709031 9.350475 10.507014 6.938702 4.618305 3.505223 4.614577 2.745738 5.073197 3.478076 5.683392 8.097748 4.484871 5.734842 1.106138 9.388326 6.071836 3.574968 7.233421 8.073245 8.335618 5.375858 4.052461 4.962258 5.246186 5.554679 6.819576 0.000000 2.419727 4.943256 2.142635 6.683535 9.642193 11.121261 7.461056 5.009687 2.841244 4.136839 2.731316 5.052651 3.992335 6.354856 8.783917 3.024594 4.786700 1.104799 9.926501 6.042695 4.445048 7.523344 8.940929 9.073813 4.051780 2.807087 3.273409 4.037490 4.870627 5.787248 1.811684 0.000000 3.895236 6.441218 2.066029 6.782516 10.417669 11.644521 8.022652 5.626589 4.056790 5.420841 3.331278 6.071543 4.320959 6.759997 9.214447 4.012884 6.499392 1.100408 10.504548 7.140228 4.339482 8.268377 9.331862 9.310521 4.984438 3.296587 4.313187 5.791351 6.583547 7.514457 1.806335 1.812821 0.000000 9.064665 6.787418 9.395877 5.816374 0.994482 2.417477 3.618307 5.757355 7.880403 6.672928 8.067099 5.494196 7.123342 4.998192 3.292248 9.721943 7.981573 10.415953 1.979504 4.618695 7.578582 3.100522 3.967262 3.938954 9.183607 9.996637 10.670932 8.882221 7.971109 8.129893 10.296525 10.530971 11.359405 0.000000 C12H15NO6 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 0 254.13149999999985 AuxInfo=1/0/N:17,18,16,12,13,15,8,10,11,19,9,14,7,5,6,4,2,3,1/E:(1,2)(4,5)(8,9)(17,18)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34OOOO1OO1NC3C3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s8s10;s8s11;s4s7s8;s7;s1;s2;s3;s5s6s15;s12;s13;s7;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6706634 0.1652414 0.1388207 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= 10440 NPrTT= 53745 LenC2= 8844 LenP2D= 28323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.28D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -970.807617786087 -970.566808200798 0.240809585289 -971.010521489332 -0.443713288535 -970.978079496841 0.032441992491 -971.107356774568 -0.129277277727 -971.155883970831 -0.048527196263 -971.157515323228 -0.001631352396 -971.157795725054 -0.000280401826 -971.157820988957 -0.000025263903 -971.157823632288 -0.000002643331 -971.157900115269 -0.000076482981 -971.157899763155 0.000000352115 -971.157900408125 -0.000000644971 -971.157900527807 -0.000000119681 -971.157900552218 -0.000000024411 -971.157900553287 -0.000000001070 -971.157900553491 -0.000000000204 -971.157900553500 -0.000000000009 -971.157900553532 -0.000000000032 -971.157900554 19 9.667693055541e+02 -5.110880501086e+03 1.754419874041e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 402653184 MDV= 106986158 LenX= 106986158 LenY= 106937317 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907165. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 4.00D+02 9.72D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.73D+02 3.53D+00. 102 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 7.09D-01 1.08D-01. 102 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 3.65D-04 2.55D-03. 80 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 4.78D-08 2.05D-05. 10 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 4.95D-12 2.36D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.41D-15 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 500 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.770 -3.799 173.840 -5.816 2.060 92.407 377.630 -14.605 352.112 -14.425 5.580 144.444 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2152.400S Mon Dec 4 19:54:38 2017 -18.83537 -18.79519 -18.78751 -18.78721 -18.78660 -18.73214 -14.03278 -10.06186 -10.00386 -9.97372 -9.97209 -9.96986 -9.96482 -9.94909 -9.94469 -9.94154 -9.92817 -9.91790 -9.90909 -1.03915 -0.97791 -0.96015 -0.95991 -0.94943 -0.94713 -0.85265 -0.78680 -0.71425 -0.69524 -0.68710 -0.65078 -0.62449 -0.62330 -0.58998 -0.57304 -0.54921 -0.53226 -0.50143 -0.47715 -0.46789 -0.45654 -0.45053 -0.43468 -0.43181 -0.42397 -0.42286 -0.41065 -0.40613 -0.40270 -0.39203 -0.38916 -0.38565 -0.37897 -0.37405 -0.36294 -0.35472 -0.34830 -0.33732 -0.32948 -0.31088 -0.30545 -0.29892 -0.28483 -0.26191 -0.25544 -0.24817 -0.22916 -0.22337 -0.21150 -0.20518 -0.20134 -0.07415 -0.06997 -0.04131 0.00144 0.01511 0.02248 0.04726 0.05265 0.06716 0.08569 0.09195 0.10822 0.10945 0.11514 0.12221 0.12758 0.13634 0.14469 0.15193 0.15636 0.16448 0.16562 0.16939 0.17523 0.17879 0.18160 0.18625 0.19591 0.19788 0.20911 0.21742 0.22084 0.22610 0.23279 0.23938 0.24965 0.25665 0.26511 0.26999 0.27111 0.27845 0.28645 0.29210 0.29536 0.30509 0.31221 0.31402 0.31828 0.33520 0.34489 0.35017 0.36159 0.36878 0.37456 0.39004 0.39510 0.39921 0.41893 0.43169 0.43800 0.45637 0.45739 0.46727 0.47344 0.48917 0.49381 0.50641 0.51884 0.54324 0.55926 0.57003 0.57633 0.58316 0.59008 0.59929 0.61824 0.63412 0.64952 0.67152 0.69710 0.73103 0.73937 0.74984 0.75983 0.76631 0.79196 0.80255 0.81412 0.82423 0.84114 0.84477 0.86085 0.86817 0.87997 0.88857 0.90033 0.90222 0.91723 0.93706 0.94761 0.96601 0.98892 0.99637 1.01323 1.05481 1.05672 1.06397 1.07638 1.09193 1.09721 1.10633 1.11897 1.12445 1.14343 1.15166 1.16656 1.16803 1.17526 1.20292 1.21632 1.27608 1.32209 1.40804 1.43413 1.56083 1.65541 1.69192 1.70973 1.74027 1.76686 22.26775 22.37067 22.50385 22.51150 22.52226 22.52851 22.56090 22.57401 22.60786 22.66265 22.70630 22.78581 31.49895 41.42135 41.50697 41.53385 41.55120 41.56634 41.56762 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 34 O O O O O O N 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 -0.308642 -0.290069 -0.303620 -0.283613 -0.449343 -0.215865 -0.423500 0.391634 0.043381 0.237833 0.292364 -0.519999 -0.562486 0.168791 -0.387103 -0.524428 -0.524098 -0.526552 0.179858 0.240847 0.297529 0.369542 0.281868 0.280944 0.233002 0.260178 0.229092 0.263818 0.215578 0.230314 0.227201 0.248742 0.232327 0.394477 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 O O O O O N C C C C C C C C C C C C -0.308642 -0.290069 -0.303620 -0.283613 -0.054865 -0.215865 -0.053958 0.391634 0.043381 0.237833 0.292364 -0.279152 -0.264957 0.168791 0.175709 0.197844 0.185611 0.181718 0.179858 0.00000 -1.38503111e+00 1.60505738e+00 -1.19734986e-02 2.32770048e+02 -3.79859091e+00 1.73839927e+02 -5.81647380e+00 2.06026055e+00 9.24065611e+01 -5.7473 -3.2066 -0.0006 -0.0002 0.0006 5.8655 14.7432 36.0705 44.6210 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7314 36.0658 44.6027 60.8876 63.8550 74.7183 82.5180 99.7923 105.0255 140.4112 154.1321 160.3677 164.5068 168.6558 206.6928 226.9079 235.4267 250.0955 280.8742 287.7996 322.4880 363.9217 369.4606 423.3991 473.7266 491.0492 518.3241 537.3045 549.7651 567.3553 589.8132 616.9656 643.7504 649.3275 664.9348 742.1649 758.9055 775.2417 831.1391 864.5691 878.5840 902.7793 928.4905 939.8506 977.8449 989.9484 1035.7087 1071.4140 1077.4728 1110.6101 1113.3032 1114.2286 1125.9383 1149.1075 1154.1125 1158.7598 1176.8095 1202.7966 1208.7636 1245.9932 1289.5712 1305.4314 1336.8917 1359.1795 1390.9405 1415.7361 1434.5362 1436.1949 1449.4218 1456.9344 1458.1903 1459.0483 1461.6644 1477.3050 1484.4884 1486.3993 1495.3080 1556.2440 1592.9560 1604.8100 1685.3472 2974.8908 2977.0051 2981.9731 2987.0336 3026.0009 3072.4875 3083.7729 3085.1085 3123.7671 3125.9708 3128.9705 3152.4264 3175.4999 3533.3269 3565.5982 5.4526 8.4229 4.8101 4.6393 4.7183 2.6281 3.3007 2.8013 2.3331 1.5188 1.5783 1.4551 2.8110 1.4623 3.4624 4.1446 6.8937 5.3567 6.3556 6.5595 4.3729 9.3161 5.4728 7.0099 4.5389 2.0781 5.8054 4.8094 4.7098 3.1821 1.4757 3.9808 2.6644 1.8178 6.0101 4.3361 6.6074 4.6640 5.0820 4.0210 2.0816 6.4741 1.5548 9.3784 2.0431 7.2033 6.3797 2.3281 2.1206 1.2384 1.2446 1.2548 3.7837 1.3919 1.3967 1.4521 2.9894 1.5028 1.0979 1.7807 2.6694 2.5568 2.0542 6.9705 2.8763 1.3399 1.2729 1.4104 1.6139 1.1156 1.0555 1.1005 1.1687 1.0584 1.0544 1.0708 2.3787 7.9423 8.2213 6.7098 9.2243 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