Gaussian 09 GINC-KIMIK2030 CBGUSER 000188360 EM64L-G09RevD.01 25-Oct-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 232.2168999999999 0 1 AuxInfo=1/0/N:17,16,15,14,12,11,9,13,7,5,6,8,10,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,16.1/rA:31SO1NNC3C3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s5;s4;s5s6;s2s3s8;s6;s7s11;s1s8;s5;s7;s14;s15s16;s8;s9;s3;s11;s12;s13;s13;s14;s15;s16;s17;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7705.inp" -scrdir="/scratch/" chk=000188360.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 000188360 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 14 14 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 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 11 11 12 13 13 14 14 15 15 16 16 17 13 31 10 6 10 20 8 29 30 7 9 14 9 11 12 15 10 13 18 19 12 21 22 23 24 16 25 17 26 17 27 28 1.8153 1.3572 1.2163 1.4356 1.405 1.0237 1.4819 1.0171 1.0155 1.4199 1.4265 1.4329 1.3849 1.4311 1.4307 1.4303 1.555 1.5297 1.1257 1.0868 1.3702 1.0959 1.0911 1.1095 1.107 1.372 1.0882 1.3724 1.0893 1.4261 1.0894 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 10 8 8 29 7 7 9 3 3 9 5 5 12 4 4 4 10 10 13 5 5 6 2 2 3 6 6 12 7 7 11 1 1 1 8 8 23 5 5 16 7 7 17 14 14 17 15 15 16 1 3 3 3 4 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 31 10 20 20 29 30 30 9 14 14 9 11 11 12 15 15 10 13 18 13 18 18 6 19 19 3 8 8 12 21 21 11 22 22 8 23 24 23 24 24 16 25 25 17 26 26 17 27 27 16 28 28 99.5052 126.5306 114.9027 118.3698 111.7602 111.7981 107.8303 119.5395 119.0612 121.3993 117.7603 121.4615 120.7731 118.9777 119.2941 121.7282 111.857 109.6749 107.6053 108.6924 109.9898 108.9809 119.9339 118.2532 121.8127 123.3206 122.6285 114.0083 119.5949 119.4606 120.9438 121.1807 118.5853 120.234 108.4046 108.3998 110.8571 110.6098 112.1326 106.379 120.3465 118.7072 120.9463 120.4558 118.6471 120.897 120.5687 120.82 118.6113 120.2737 120.9752 118.7512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 10 10 20 20 6 6 20 20 29 29 29 30 30 30 9 9 14 14 7 7 14 14 7 7 9 9 3 3 11 11 3 3 9 9 5 5 15 15 5 5 12 12 4 4 13 13 18 18 4 4 4 10 10 10 18 18 18 6 6 21 21 5 5 25 25 7 7 26 26 14 14 27 27 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 6 6 6 6 10 10 10 10 8 8 8 8 8 8 7 7 7 7 9 9 9 9 14 14 14 14 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 8 23 24 9 11 9 11 2 8 2 8 10 13 18 10 13 18 12 15 12 15 6 19 6 19 16 25 16 25 5 19 5 19 12 21 12 21 11 22 11 22 17 26 17 26 2 3 2 3 2 3 1 23 24 1 23 24 1 23 24 7 22 7 22 17 27 17 27 16 28 16 28 15 28 15 28 -82.5407 157.3499 40.9417 -176.0041 4.8119 -1.2226 179.5934 -0.3461 -178.0264 -174.9662 7.3534 64.3509 -56.3226 -174.7375 -56.6277 -177.3012 64.2838 -0.0849 179.9855 179.9102 -0.0194 -0.0598 179.7862 179.9452 -0.2088 0.0175 -179.9286 -179.9874 0.0664 -179.0244 1.1352 0.1655 -179.6748 179.0357 -1.2634 -0.1239 179.577 0.128 -179.8208 -179.9442 0.107 0.0016 179.9739 -179.926 0.0463 -93.8827 83.8158 27.3606 -154.9409 146.5996 -35.7019 172.8784 -68.4008 50.1666 50.306 169.0269 -72.4058 -69.5625 49.1584 167.7257 -0.0253 179.9227 -179.7216 0.2264 0.0022 -179.9729 179.9471 -0.0279 0.0182 179.9838 -179.9534 0.0121 -0.0204 -179.9866 179.9552 -0.0111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45548 LenC2= 7849 LenP2D= 25498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.74D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00228 0.00474 0.00885 0.00988 0.01538 0.01695 0.01718 0.01741 0.01831 0.01861 0.01928 0.01946 0.01986 0.02029 0.02071 0.02096 0.02107 0.02131 0.02171 0.02229 0.02272 0.02291 0.03829 0.04662 0.04853 0.05179 0.06178 0.06581 0.11187 0.13240 0.14968 0.15188 0.15758 0.15817 0.15994 0.16000 0.16000 0.16001 0.16012 0.16034 0.16628 0.17250 0.17614 0.19662 0.21999 0.22293 0.22563 0.23129 0.23340 0.23956 0.24361 0.24747 0.24860 0.25375 0.28060 0.29573 0.31299 0.32483 0.33085 0.33366 0.34335 0.34708 0.34886 0.34921 0.35008 0.35028 0.35126 0.35424 0.37192 0.38013 0.38653 0.39162 0.39614 0.40348 0.41174 0.41977 0.43924 0.44359 0.45150 0.46168 0.47116 0.48564 0.49311 0.49879 0.50184 0.81671 RFO step: Lambda=-9.16745539D-08. 1 2 3 0.00169007 0.00000171 0.00000000 0.00000120 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 3.62953 2.61782 2.40063 2.69282 2.61644 1.94892 2.75988 1.93894 1.92556 2.73953 2.70002 2.71334 2.65387 2.71782 2.70870 2.70831 2.94541 2.95284 2.09883 2.07522 2.63357 2.06208 2.07221 2.07900 2.08091 2.63902 2.07264 2.64009 2.07230 2.70692 2.07048 2.07007 1.69880 2.25667 2.02065 2.00134 1.97159 2.03891 2.01477 2.07839 2.07401 2.13078 2.05262 2.13547 2.09509 2.06695 2.07983 2.13640 1.89638 1.88000 1.95159 1.96822 1.88903 1.87973 2.11311 2.07394 2.09612 2.18105 2.10782 1.99431 2.08491 2.07546 2.12282 2.12792 2.07277 2.08250 2.01979 1.82766 1.89967 1.88466 1.93198 1.89392 2.10660 2.07743 2.09916 2.10775 2.07473 2.10071 2.10188 2.09582 2.08548 2.09629 2.09947 2.08742 -1.76155 2.44917 0.42663 -3.10226 0.04239 -0.06927 3.07538 -0.02392 3.12145 -3.05790 0.08747 0.14405 -1.99325 2.22793 -2.25532 1.89057 -0.17144 0.00133 -3.14016 -3.14142 0.00027 0.00074 -3.13721 -3.13966 0.00558 -0.00054 3.14095 3.13985 -0.00184 -3.14058 -0.00268 -0.00197 3.13594 3.13953 -0.00424 0.00107 3.14048 -0.00225 3.14060 3.13924 -0.00110 0.00023 3.14149 -3.14125 0.00001 -0.14300 2.99498 1.93991 -1.20529 -2.26559 0.87239 -2.96125 -0.92046 1.15040 1.22956 -3.01284 -0.94197 -0.85352 1.18727 -3.02505 0.00107 3.14139 -3.13829 0.00204 0.00031 -3.14147 -3.14119 0.00022 -0.00048 3.14126 3.14145 0.00000 0.00021 -3.14153 -3.14120 0.00025 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00003 0.00007 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00004 0.00004 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00003 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 -0.00001 -0.00001 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 0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00002 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 0.00005 0.00002 0.00000 -0.00003 -0.00007 0.00004 0.00001 0.00001 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00006 0.00014 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00006 -0.00003 0.00009 -0.00005 -0.00013 0.00006 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00009 -0.00009 0.00018 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00022 -0.00003 0.00000 -0.00008 -0.00005 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00084 -0.00084 -0.00073 0.00009 0.00003 0.00017 0.00011 -0.00028 -0.00062 -0.00037 -0.00071 -0.00109 -0.00098 -0.00105 -0.00095 -0.00085 -0.00092 0.00000 0.00003 -0.00010 -0.00007 0.00011 -0.00007 0.00022 0.00004 0.00001 0.00010 -0.00009 -0.00001 -0.00022 -0.00003 -0.00015 0.00003 0.00014 0.00019 0.00008 0.00013 -0.00007 -0.00003 -0.00010 -0.00005 0.00007 0.00004 0.00010 0.00007 0.00101 0.00133 0.00083 0.00115 0.00086 0.00118 -0.00006 -0.00003 -0.00020 0.00011 0.00015 -0.00002 0.00011 0.00015 -0.00003 0.00003 -0.00001 -0.00001 -0.00006 0.00005 0.00004 -0.00003 -0.00005 -0.00001 -0.00003 0.00003 0.00001 -0.00006 -0.00004 -0.00004 -0.00002 -0.00042 -0.00008 0.00005 0.00004 0.00009 -0.00004 0.00022 0.00019 0.00015 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00004 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00005 0.00012 -0.00033 0.00014 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0.00005 -0.00008 -0.00003 0.00009 0.00005 -0.00002 -0.00007 -0.00037 -0.00005 0.00005 0.00000 0.00002 0.00000 0.00023 0.00019 0.00011 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00018 0.00003 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 0.00012 0.00009 -0.00024 0.00010 -0.00066 -0.00047 -0.00088 -0.00002 -0.00001 0.00003 -0.00003 0.00003 -0.00001 -0.00001 -0.00002 0.00003 0.00009 -0.00016 -0.00005 -0.00024 0.00036 -0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00018 0.00020 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00016 0.00039 0.00012 -0.00018 -0.00037 -0.00010 0.00002 0.00002 -0.00004 0.00002 0.00003 -0.00005 -0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00004 -0.00035 -0.00048 -0.00062 0.00169 0.00127 0.00102 0.00060 -0.00060 -0.00077 0.00008 -0.00009 0.00106 0.00140 0.00154 0.00384 0.00418 0.00432 0.00003 0.00012 -0.00003 0.00006 -0.00006 -0.00005 -0.00001 0.00001 -0.00003 -0.00004 -0.00009 -0.00009 -0.00035 -0.00036 0.00006 0.00005 0.00041 0.00045 -0.00002 0.00003 0.00002 -0.00011 -0.00008 -0.00021 -0.00005 0.00000 0.00005 0.00009 0.00103 0.00120 0.00074 0.00090 0.00082 0.00099 -0.00026 0.00020 -0.00024 -0.00011 0.00035 -0.00009 -0.00041 0.00005 -0.00039 -0.00002 0.00011 -0.00006 0.00007 -0.00002 0.00008 -0.00001 0.00009 0.00000 0.00002 -0.00005 -0.00002 0.00004 0.00001 -0.00006 -0.00009 3.62917 2.61777 2.40068 2.69283 2.61646 1.94892 2.76011 1.93913 1.92567 2.73954 2.70003 2.71332 2.65387 2.71782 2.70870 2.70830 2.94536 2.95302 2.09886 2.07520 2.63355 2.06207 2.07220 2.07899 2.08091 2.63902 2.07263 2.64010 2.07228 2.70688 2.07047 2.07006 1.69892 2.25676 2.02041 2.00144 1.97092 2.03844 2.01389 2.07837 2.07400 2.13081 2.05260 2.13550 2.09509 2.06694 2.07982 2.13643 1.89646 1.87983 1.95154 1.96798 1.88939 1.87972 2.11314 2.07395 2.09609 2.18103 2.10763 1.99451 2.08490 2.07547 2.12282 2.12794 2.07276 2.08248 2.01995 1.82805 1.89979 1.88448 1.93161 1.89382 2.10662 2.07745 2.09912 2.10776 2.07475 2.10067 2.10188 2.09579 2.08552 2.09629 2.09944 2.08746 -1.76190 2.44869 0.42601 -3.10057 0.04366 -0.06824 3.07599 -0.02452 3.12069 -3.05782 0.08738 0.14511 -1.99185 2.22947 -2.25148 1.89474 -0.16712 0.00136 -3.14004 -3.14145 0.00034 0.00068 -3.13726 -3.13966 0.00559 -0.00058 3.14091 3.13977 -0.00193 -3.14093 -0.00304 -0.00190 3.13598 3.13995 -0.00378 0.00105 3.14051 -0.00224 3.14048 3.13916 -0.00131 0.00019 3.14149 -3.14120 0.00010 -0.14197 2.99618 1.94065 -1.20439 -2.26477 0.87338 -2.96151 -0.92026 1.15016 1.22944 -3.01249 -0.94207 -0.85393 1.18732 -3.02544 0.00105 3.14150 -3.13835 0.00211 0.00029 -3.14139 -3.14120 0.00031 -0.00048 3.14128 3.14140 -0.00002 0.00025 -3.14152 -3.14126 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000015 0.006042 0.001690 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.980154e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 11 11 12 13 13 14 14 15 15 16 16 17 13 31 10 6 10 20 8 29 30 7 9 14 9 11 12 15 10 13 18 19 12 21 22 23 24 16 25 17 26 17 27 28 1.9207 1.3853 1.2704 1.425 1.3846 1.0313 1.4605 1.026 1.019 1.4497 1.4288 1.4358 1.4044 1.4382 1.4334 1.4332 1.5586 1.5626 1.1107 1.0982 1.3936 1.0912 1.0966 1.1002 1.1012 1.3965 1.0968 1.3971 1.0966 1.4324 1.0956 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 6 6 10 8 8 29 7 7 9 3 3 9 5 5 12 4 4 4 10 10 13 5 5 6 2 2 3 6 6 12 7 7 11 1 1 1 8 8 23 5 5 16 7 7 17 14 14 17 15 15 16 1 3 3 3 4 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 31 10 20 20 29 30 30 9 14 14 9 11 11 12 15 15 10 13 18 13 18 18 6 19 19 3 8 8 12 21 21 11 22 22 8 23 24 23 24 24 16 25 25 17 26 26 17 27 27 16 28 28 97.334 129.2977 115.7746 114.6686 112.9635 116.821 115.4378 119.0829 118.8322 122.0849 117.6066 122.3532 120.04 118.4274 119.1657 122.4069 108.6543 107.7159 111.818 112.7705 108.2334 107.7007 121.0726 118.8281 120.099 124.9651 120.769 114.2656 119.4563 118.9151 121.6284 121.9207 118.7608 119.3185 115.7255 104.7174 108.8431 107.9832 110.6945 108.5136 120.6995 119.0278 120.2727 120.7649 118.873 120.362 120.4291 120.0819 119.489 120.1086 120.2908 119.6006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 31 10 10 20 20 6 6 20 20 29 29 29 30 30 30 9 9 14 14 7 7 14 14 7 7 9 9 3 3 11 11 3 3 9 9 5 5 15 15 5 5 12 12 4 4 13 13 18 18 4 4 4 10 10 10 18 18 18 6 6 21 21 5 5 25 25 7 7 26 26 14 14 27 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 13 13 13 6 6 6 6 10 10 10 10 8 8 8 8 8 8 7 7 7 7 9 9 9 9 14 14 14 14 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 8 23 24 9 11 9 11 2 8 2 8 10 13 18 10 13 18 12 15 12 15 6 19 6 19 16 25 16 25 5 19 5 19 12 21 12 21 11 22 11 22 17 26 17 26 2 3 2 3 2 3 1 23 24 1 23 24 1 23 24 7 22 7 22 17 27 17 27 16 28 16 28 15 28 15 -100.9294 140.3271 24.4442 -177.7463 2.4288 -3.9687 176.2064 -1.3707 178.846 -175.2049 5.0118 8.2532 -114.2048 127.6509 -129.2206 108.3215 -9.8229 0.0763 -179.9179 -179.9901 0.0157 0.0423 -179.7488 -179.889 0.3199 -0.0312 179.9633 179.9003 -0.1052 -179.9418 -0.1533 -0.1126 179.6759 179.8821 -0.2429 0.0613 179.9364 -0.1291 179.943 179.865 -0.063 0.0134 179.9943 -179.9806 0.0003 -8.1934 171.5999 111.1487 -69.058 -129.809 49.9843 -169.6671 -52.7384 65.9133 70.4485 -172.6228 -53.9711 -48.903 68.0257 -173.3226 0.061 179.9886 -179.8105 0.117 0.0177 -179.9929 -179.9767 0.0126 -0.0275 179.9808 179.9919 0.0002 0.012 -179.9963 -179.9774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.2168999999999 AuxInfo=1/0/N:17,16,15,14,12,11,9,13,7,5,6,8,10,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,16.1/rA:31SO1NNC3C3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s5;s4;s5s6;s2s3s8;s6;s7s11;s1s8;s5;s7;s14;s15s16;s8;s9;s3;s11;s12;s13;s13;s14;s15;s16;s17;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.946203 0.000000 4.000398 2.308847 0.000000 4.056229 3.280789 3.214368 0.000000 7.241323 5.290794 3.732295 6.757773 0.000000 4.993866 2.930893 1.435636 4.527246 2.434017 0.000000 7.413383 5.225563 4.253041 7.238875 1.419900 2.817813 0.000000 2.718206 2.436632 2.483905 1.481926 6.215737 3.871539 6.662536 0.000000 6.097284 4.295587 2.414788 5.432493 1.426474 1.384921 2.459295 4.872474 0.000000 2.943103 1.216320 1.404952 2.515956 4.965252 2.536965 5.229039 1.555022 3.747747 0.000000 5.237515 2.807223 2.500718 5.220823 2.828932 1.431068 2.440202 4.556298 2.448267 3.021850 0.000000 6.482459 4.120522 3.741626 6.537315 2.455926 2.421224 1.430748 5.918061 2.816358 4.390007 1.370232 0.000000 1.815265 2.794350 3.736882 2.462235 7.401906 5.002354 7.683507 1.529714 6.125311 2.506557 5.409087 6.766517 0.000000 8.452393 6.663528 4.908072 7.836321 1.432874 3.751653 2.458814 7.353426 2.493543 6.228952 4.261548 3.763160 8.608875 0.000000 8.739220 6.556521 5.683017 8.642569 2.459556 4.248016 1.430336 8.088277 3.763252 6.639328 3.751329 2.499064 9.080837 2.815765 0.000000 9.580295 7.696245 6.135601 9.093039 2.433536 4.867552 2.816348 8.609814 3.741710 7.396913 5.078879 4.246871 9.818248 1.372030 2.427068 0.000000 9.711896 7.651773 6.467633 9.457821 2.821256 5.072190 2.432963 8.939427 4.247618 7.577723 4.873125 3.747653 10.033397 2.430330 1.372396 1.426119 0.000000 2.985827 3.273400 2.620809 2.114787 6.189536 4.034797 6.836973 1.125668 4.786613 2.209526 4.975267 6.286065 2.174234 7.183558 8.262503 8.496729 8.981720 0.000000 6.305374 4.839586 2.649407 5.373342 2.164204 2.164737 3.432589 4.881221 1.086828 4.052302 3.445605 3.903043 6.230050 2.700575 4.621319 4.066389 4.865851 4.574540 0.000000 4.355340 3.196757 1.023663 3.196599 3.952893 2.084845 4.761323 2.581088 2.529344 2.094880 3.383747 4.504884 3.978640 4.905721 6.164329 6.225416 6.770508 2.314081 2.317530 0.000000 4.675274 2.075655 2.732874 4.922708 3.924673 2.188991 3.440326 4.236494 3.431094 2.701373 1.095919 2.150088 4.844151 5.357384 4.646655 6.152089 5.854384 4.855817 4.342759 3.739493 0.000000 6.948560 4.556552 4.635037 7.228329 3.437216 3.417782 2.175191 6.615867 3.907429 5.064192 2.138625 1.091117 7.306811 4.630804 2.717332 4.876218 4.083438 7.093102 4.994049 5.476676 2.483168 0.000000 2.407809 3.894248 4.573338 2.794856 8.272018 5.917676 8.658716 2.183069 6.939823 3.478685 6.446772 7.808407 1.109478 9.407368 10.069712 10.662191 10.966389 2.448105 6.908804 4.616772 5.933067 8.387611 0.000000 2.439615 2.789747 4.242393 2.673419 7.827640 5.393733 7.953619 2.200367 6.625113 2.878707 5.571881 6.904169 1.107049 9.107478 9.317073 10.261124 10.358126 3.109268 6.851568 4.648580 4.843639 7.317485 1.774600 0.000000 8.581381 7.006105 5.008046 7.771233 2.176097 4.089598 3.437788 7.335449 2.711581 6.395272 4.891343 4.628798 8.659347 1.088248 3.903987 2.145312 3.424949 7.020599 2.462422 4.779835 5.968021 5.575261 9.359368 9.249027 0.000000 9.075493 6.823549 6.294759 9.161392 3.438495 4.874344 2.174036 8.597216 4.630063 7.088636 4.082689 2.717548 9.474531 3.905052 1.089323 3.423367 2.146027 8.878309 5.567733 6.895184 4.795676 2.479289 10.509489 9.610806 4.993251 0.000000 10.515309 8.718815 7.049275 9.950512 3.429614 5.847225 3.905418 9.498341 4.634832 8.354359 6.147823 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0.50096 0.21130 -0.03817 -0.10242 -0.08507 -0.37452 -0.10067 0.08542 -0.21389 -0.02915 -0.07284 -0.13817 -0.01912 -0.02703 -0.05877 -0.05983 -0.00929 0.00364 -0.11449 0.11256 0.10802 0.02611 -0.33923 -0.30408 0.00455 0.03739 0.00244 -0.00325 -0.00184 -0.00231 -0.00209 -0.00836 -0.00211 -0.00280 0.00593 0.00571 -0.00298 -0.00209 -0.01512 0.01249 -0.06067 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74098 1.22746 0.97606 1.01011 1.06009 0.87701 1.80618 1.79660 1.79593 0.20986 0.21101 0.21174 0.79898 0.68172 0.66455 0.83114 0.56069 0.55857 1.13239 0.85927 0.96575 0.84065 1.31923 1.06839 1.04109 0.43411 0.19731 0.37833 1.15917 0.83108 0.82237 0.76621 0.96758 0.99130 1.15164 0.12333 0.19351 0.47366 1.15940 0.83098 0.84616 0.78237 1.11173 1.03494 0.91303 0.40901 0.27828 0.15315 1.17433 0.81381 0.75679 0.42098 0.92493 0.91550 0.78171 -0.10343 -0.26515 0.17079 1.17438 0.81403 0.76493 0.30210 0.82564 0.93563 0.81651 -0.09629 -0.21787 0.17057 1.17431 0.81383 0.75596 0.42808 0.92890 0.91012 0.78802 -0.05892 -0.28925 0.17546 1.17441 0.81402 0.72985 0.58383 0.86663 0.88936 0.82323 0.09921 0.16767 0.08817 1.17426 0.81397 0.74183 0.58234 0.92056 0.92191 0.81478 0.22321 0.22967 0.26713 1.17453 0.81401 0.79041 0.25977 0.89055 0.86735 0.73466 0.07588 0.01991 0.15442 1.17432 0.81401 0.74957 0.56234 0.96831 0.89990 0.77393 0.07875 0.10999 0.22867 1.17435 0.81394 0.75208 0.56029 0.93193 0.93086 0.76469 0.09413 0.16739 0.24161 1.17427 0.81419 0.71470 0.78735 0.90606 0.89948 0.86655 0.18558 0.23715 0.17368 1.17434 0.81401 0.75331 0.52664 0.92792 0.92698 0.77826 0.07771 0.19495 0.24651 1.17435 0.81399 0.75451 0.52887 0.92141 0.93668 0.77093 0.06487 0.20132 0.24293 1.17438 0.81412 0.75472 0.52114 0.94298 0.91259 0.76664 0.07919 0.04566 0.23215 1.17437 0.81413 0.75385 0.52115 0.94780 0.90635 0.77122 0.13673 -0.00463 0.22748 0.50807 0.24558 0.51988 0.24268 0.49703 0.19558 0.50308 0.18668 0.51780 0.24053 0.50469 0.20089 0.50558 0.22438 0.52030 0.23947 0.51934 0.23566 0.51914 0.24940 0.51934 0.24788 0.50598 0.22251 0.50986 0.22408 0.49676 0.35718 1.9126 -2.3023 1.7098 3.4470 -110.5225 -98.7668 -113.5916 4.0819 -8.9750 4.2378 -2.8955 8.8602 -5.9646 4.0819 -8.9750 4.2378 242.9099 -16.1082 64.2335 67.6856 -2.3401 49.2425 39.8725 -10.7799 7.6664 -4.7588 -7699.4227 -788.5804 -533.0692 32.3905 -363.5599 50.2825 67.3287 -244.4187 38.4289 -1458.7618 -1526.8229 -230.4344 150.8646 -26.7710 41.8865 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 0 232.2168999999999 AuxInfo=1/0/N:17,16,15,14,12,11,9,13,7,5,6,8,10,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,16.1/rA:31SO1NNC3C3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s5;s4;s5s6;s2s3s8;s6;s7s11;s1s8;s5;s7;s14;s15s16;s8;s9;s3;s11;s12;s13;s13;s14;s15;s16;s17;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.666891 0.000000 3.238907 2.355156 0.000000 4.211311 2.697301 3.700900 0.000000 5.880058 5.423633 3.746302 7.420489 0.000000 4.306809 3.015823 1.424981 4.982217 2.466770 0.000000 6.824269 5.380897 4.283287 7.731759 1.449695 2.858996 0.000000 2.955669 2.463545 2.473890 1.460467 6.213719 3.865139 6.709020 0.000000 4.546483 4.395802 2.420233 6.120499 1.428791 1.404370 2.481266 4.850115 0.000000 3.520239 1.270356 1.384559 2.453273 4.994336 2.539042 5.292130 1.558644 3.752308 0.000000 5.516377 2.933447 2.508479 5.426717 2.861855 1.438210 2.471682 4.609822 2.462300 3.075262 0.000000 6.629727 4.276824 3.764659 6.817356 2.476814 2.445800 1.433381 5.987939 2.826573 4.464246 1.393626 0.000000 1.920665 3.509537 3.136122 2.442022 6.595448 4.458507 7.229289 1.562574 5.225346 2.599284 5.341993 6.651776 0.000000 6.572278 6.794275 4.926268 8.625778 1.435836 3.789228 2.484120 7.334713 2.506489 6.251526 4.297390 3.784170 7.585040 0.000000 8.163454 6.722371 5.715856 9.140723 2.486094 4.291962 1.433178 8.140253 3.785650 6.709792 3.789405 2.512067 8.638633 2.840568 0.000000 7.925963 7.860550 6.178611 9.869584 2.461558 4.928285 2.848753 8.626767 3.777513 7.452838 5.135396 4.281665 8.904071 1.396509 2.451839 0.000000 8.641719 7.831786 6.514898 10.102972 2.855045 5.134453 2.460529 8.986052 4.283553 7.653574 4.932203 3.783402 9.377827 2.455287 1.397077 1.432442 0.000000 3.030021 3.211226 2.668358 2.138278 6.236054 4.053400 6.879125 1.110654 4.841236 2.178581 4.975773 6.303723 2.174974 7.245192 8.303393 8.574642 9.047796 0.000000 3.994099 4.902723 2.634051 6.186264 2.181865 2.173718 3.472709 4.800575 1.098161 4.014904 3.460412 3.924727 5.004804 2.732865 4.664327 4.123004 4.921833 4.627080 0.000000 2.474473 3.220809 1.031325 3.921533 3.971575 2.090999 4.800974 2.504780 2.544978 2.042690 3.402384 4.535915 2.855491 4.928261 6.204854 6.273161 6.822779 2.425853 2.304691 0.000000 5.731389 2.207056 2.739689 4.871755 3.952769 2.185591 3.467431 4.323285 3.440290 2.775199 1.091204 2.174371 5.181129 5.388440 4.683611 6.204928 5.911969 4.837825 4.348345 3.753943 0.000000 7.568183 4.709407 4.657463 7.365758 3.468277 3.440232 2.183941 6.702587 3.923141 5.146622 2.154361 1.096568 7.423256 4.663571 2.740387 4.921788 4.130856 7.095472 5.021293 5.507957 2.502959 0.000000 2.443961 4.364939 4.139432 2.602767 7.622532 5.503703 8.299846 2.171055 6.230120 3.524312 6.398958 7.725148 1.100159 8.562142 9.713603 9.904310 10.428450 2.530446 5.919024 3.772983 6.193313 8.488514 0.000000 2.503541 3.422599 3.457785 2.751052 6.743495 4.610519 7.231588 2.206883 5.469106 2.812985 5.290633 6.562587 1.101172 7.793117 8.603454 9.045314 9.410615 3.096308 5.397605 3.400610 5.036293 7.242769 1.786696 0.000000 6.202929 7.132527 5.035348 8.672488 2.189267 4.137343 3.475937 7.302194 2.738553 6.412697 4.937788 4.662345 7.434472 1.096795 3.937362 2.167369 3.452226 7.104622 2.505361 4.809466 6.008898 5.618881 8.338199 7.742227 0.000000 8.942894 7.006506 6.340471 9.557620 3.475699 4.927831 2.185029 8.680315 4.662633 7.182807 4.131326 2.742295 9.246444 3.937177 1.096612 3.450289 2.168680 8.920284 5.619026 6.947972 4.846003 2.512846 10.331729 9.133456 5.033972 0.000000 8.578073 8.878680 7.087553 10.787532 3.455394 5.905942 3.944330 9.498303 4.667381 8.400977 6.206714 5.377310 9.704686 2.164383 3.437782 1.095649 2.190316 9.386239 4.829243 7.076672 7.283069 6.000031 10.670792 9.882471 2.498601 4.347811 0.000000 9.714424 8.832992 7.596616 11.159110 3.950392 6.205591 3.455112 10.064773 5.378966 8.710888 5.909692 4.675332 10.457301 3.440611 2.166941 2.191351 1.095432 10.134625 5.999119 7.917898 6.841295 4.840726 11.512580 10.462791 4.348386 2.503898 2.512872 0.000000 4.872478 2.154609 3.799752 1.026044 7.363976 4.897725 7.481535 2.086862 6.168742 2.424526 5.066260 6.424661 3.117575 8.659246 8.849262 9.825013 9.912433 2.883542 6.412007 4.267125 4.345189 6.841564 3.459048 3.140675 8.833941 9.157358 10.797832 10.936075 0.000000 4.769787 3.519636 4.403477 1.018961 8.107356 5.706224 8.462180 2.124659 6.788589 3.249063 6.191392 7.573071 3.103685 9.274229 9.870738 10.536486 10.808660 2.342063 6.783299 4.526184 5.648349 8.124040 2.973420 3.589849 9.270553 10.300476 11.431681 11.868084 1.728929 0.000000 1.385291 4.520098 3.127237 4.731109 5.260824 3.865154 6.101891 3.508217 4.075500 3.555414 4.940751 5.929278 2.507443 5.981331 7.379217 7.252449 7.877023 3.879433 3.706782 2.619388 5.217649 6.829787 3.304646 2.526807 5.735761 8.120887 7.936546 8.919126 5.154958 5.489504 0.000000 0.9178751 0.1928764 0.1637537 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= 196 196 196 196 196 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45548 LenC2= 7873 LenP2D= 25476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.95D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 31 MxSgA2= 31. 1 Closed 1 0 1 -1085.28602737008 -1085.25952178055 0.026505589531 -1085.48480945693 -0.225287676378 -1085.50428291274 -0.019473455814 -1085.58598553872 -0.081702625974 -1085.58853584821 -0.002550309493 -1085.58890494032 -0.000369092109 -1085.58906020804 -0.000155267719 -1085.58906753039 -0.000007322345 -1085.58918616958 -0.000118639199 -1085.58918586164 0.000000307946 -1085.58918654066 -0.000000679018 -1085.58918665858 -0.000000117922 -1085.58918668942 -0.000000030843 -1085.58918669200 -0.000000002577 -1085.58918669204 -0.000000000045 -1085.58918669206 -0.000000000018 -1085.58918669208 -0.000000000018 -1085.58918669 18 1.081839211300e+03 -4.977832986092e+03 1.595056989194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.52465621e-01 -9.05783029e-01 6.72687276e-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 16 8 7 7 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 -0.014057164 0.007307774 -0.040600078 -0.002484381 0.071468253 0.021831762 0.002984010 0.005831929 0.000151844 0.000200777 -0.000060560 -0.004332005 -0.002928101 -0.016457229 -0.004269293 -0.020481829 -0.003613339 0.001947675 0.003947414 0.016778923 0.003980315 0.000301426 -0.011383493 0.000160632 0.011695752 0.000679440 -0.000562901 0.008229427 -0.074146554 -0.014781472 -0.018436068 0.005537566 0.002647771 0.016738864 0.002376452 -0.000315961 -0.009773247 -0.009795920 0.015908417 -0.015077487 -0.003871270 -0.000248680 -0.012286330 0.009664455 0.003125033 0.016800297 0.001916309 -0.000339991 0.014502615 -0.007629247 -0.002654533 -0.000439480 0.008896251 0.006188968 -0.002877918 -0.006833056 -0.001423028 -0.002896517 0.001235401 0.000080809 0.003232849 -0.003809453 -0.001078670 0.000206592 0.003300524 0.000836585 0.005830577 0.001960958 -0.001029377 0.004200534 -0.000688648 -0.001092165 -0.000658338 -0.005526319 -0.001379166 0.001024704 0.004591911 0.001100212 0.002716160 -0.003373757 -0.001002806 0.004357361 0.002354358 0.000357422 -0.006045055 0.008851697 0.006332180 0.006923753 -0.011859645 0.003276516 0.004548803 0.006296289 0.007183983 0.074146554 0.013781472 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1085.60910694876 -1085.60914697832 -0.000040029557 -1085.60914630704 0.000000671278 -1085.60914726998 -0.000000962939 -1085.60914735378 -0.000000083800 -1085.60914736295 -0.000000009168 -1085.60914736414 -0.000000001191 -1085.60914736421 -0.000000000076 -1085.60914736423 -0.000000000012 -1085.60914736 9 1.081072099204e+03 -4.961524755139e+03 1.587301287570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 -88.095743 -18.751591 -14.048574 -13.979491 -10.014420 -9.961006 -9.959734 -9.940461 -9.922227 -9.917752 -9.912405 -9.910090 -9.909768 -9.908609 -9.908529 -9.908121 -9.905591 -7.697621 -5.720559 -5.715876 -5.706829 -0.963475 -0.872424 -0.817144 -0.795588 -0.748016 -0.723923 -0.705920 -0.681056 -0.660746 -0.643005 -0.595477 -0.575769 -0.556444 -0.545556 -0.523941 -0.494893 -0.483698 -0.462801 -0.450909 -0.430792 -0.417539 -0.408544 -0.405302 -0.399017 -0.390538 -0.383087 -0.374500 -0.367063 -0.362994 -0.356218 -0.343983 -0.338181 -0.334284 -0.308962 -0.303789 -0.300389 -0.295094 -0.268078 -0.252354 -0.225890 -0.220127 -0.212917 -0.192032 -0.186448 -0.075736 -0.054928 -0.023430 -0.011964 -0.008818 0.000736 0.054460 0.066111 0.069654 0.094298 0.104368 0.109856 0.116150 0.116923 0.124726 0.128903 0.130622 0.135700 0.155196 0.155929 0.166483 0.181556 0.188230 0.196482 0.201794 0.213818 0.220753 0.230558 0.234965 0.246038 0.256249 0.260988 0.263787 0.266197 0.278761 0.280343 0.296473 0.301223 0.315071 0.320847 0.332908 0.343241 0.347669 0.356346 0.357924 0.361104 0.367980 0.371258 0.377839 0.383419 0.388984 0.396804 0.399490 0.405042 0.405573 0.411254 0.415495 0.421008 0.436052 0.454589 0.457071 0.476471 0.482778 0.489524 0.498390 0.505468 0.511317 0.529222 0.543303 0.550940 0.555509 0.564706 0.576413 0.593321 0.594996 0.622430 0.630424 0.641740 0.648268 0.681168 0.696172 0.707319 0.709332 0.747698 0.765635 0.773340 0.800841 0.806305 0.832116 0.860031 0.893592 0.900950 0.907975 0.937349 0.942029 0.955985 0.966535 0.968324 0.994158 1.000945 1.019039 1.036782 1.041581 1.055542 1.072056 1.108202 1.124976 1.143749 1.174118 1.187025 1.233294 1.273359 1.295715 1.312085 1.357690 1.376540 1.439448 1.445835 1.488735 1.688567 5.118971 5.133756 5.147850 7.357689 22.264325 22.420801 22.468273 22.552869 22.561655 22.566830 22.584817 22.615057 22.674890 22.690608 22.742973 22.761873 22.786669 31.471618 31.505710 41.540093 191.587994 121.096199 29.117478 22.043995 22.049239 15.957373 15.956681 15.959195 15.957382 15.953817 15.953629 15.953175 15.954097 15.955770 15.954050 15.955140 15.955993 15.954054 18.391382 17.452201 17.459635 17.472082 2.442089 2.098634 1.789000 1.513898 1.562361 1.821038 1.617179 1.724186 1.665119 1.867883 1.680739 1.494923 1.606351 1.382309 1.605371 1.367034 1.351885 1.152574 1.356643 1.373196 1.319134 1.445545 1.377724 1.355716 1.635318 1.400220 1.261878 1.386056 1.187220 1.685442 1.422072 1.432037 1.386022 1.531089 1.413160 1.710323 1.407896 1.266532 1.292402 1.829163 2.335951 1.350517 1.469568 1.660086 1.486151 1.702060 1.701630 1.546498 1.729652 1.850829 1.717158 1.400441 1.367289 1.458028 1.239480 1.239451 1.204768 1.535173 1.439451 1.573291 1.168078 1.232535 1.363561 1.609439 1.532686 1.496713 1.528297 1.392741 1.545518 1.303763 1.334186 1.359781 1.313195 1.264378 1.311983 1.527384 1.595376 1.708230 1.318440 1.366644 1.537466 1.497451 1.367841 1.970477 1.863527 1.679249 1.656761 2.021167 1.601740 1.468721 1.759814 1.749694 2.150460 2.248560 1.603541 1.540218 1.678014 1.866987 1.794508 2.049433 1.849124 2.369895 2.127964 2.023390 1.912838 2.496751 2.122666 1.933266 1.928949 2.389462 2.442397 1.920135 2.207155 2.513520 1.908590 2.558085 2.419952 2.460871 2.317598 2.253648 2.806671 2.585931 2.288938 2.784691 2.242376 2.411117 2.560533 2.540690 2.454274 2.236146 2.637270 2.455195 2.525514 2.738952 2.873381 2.722448 2.724320 3.018396 3.159197 2.974690 2.927762 2.884818 2.754069 2.843938 2.928649 2.957387 2.942725 2.891963 2.932942 2.704725 2.651299 2.629544 2.893477 2.797690 2.879652 2.921894 2.936632 2.822223 2.846665 3.236291 3.243244 3.209731 3.307742 5.032156 13.860912 13.882229 13.874393 29.691390 57.411689 57.408203 57.407219 57.402252 57.409664 57.400861 57.400835 57.381319 57.403291 57.404243 57.399178 57.390230 57.377281 80.073149 80.072232 105.845303 495.134155 1.081072099204D+03 PT7035.600S 2017-10-25T18:54:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O N N 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 -0.018686 -0.236533 -0.479864 -0.519035 0.409744 0.510358 0.373479 -0.236379 -0.689650 0.218524 -0.359795 -0.431257 -0.759029 -0.420625 -0.409865 -0.243573 -0.248454 0.246347 0.237436 0.307399 0.310243 0.241671 0.294422 0.270039 0.240223 0.245002 0.231461 0.232773 0.271505 0.266061 0.146057 0.00000 -9.96101 -9.95973 -9.94046 -9.92223 -9.91775 -9.91241 -9.91009 -9.90977 -9.90861 -9.90853 -9.90812 -9.90559 -7.69762 -5.72056 -5.71588 -5.70683 -0.96348 -0.87242 -0.81714 -0.79559 -0.74802 -0.72392 -0.70592 -0.68106 -0.66075 -0.64301 -0.59548 -0.57577 -0.55644 -0.54556 -0.52394 -0.49489 -0.48370 -0.46280 -0.45091 -0.43079 -0.41754 -0.40854 -0.40530 -0.39902 -0.39054 -0.38309 -0.37450 -0.36706 -0.36299 -0.35622 -0.34398 -0.33818 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6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74103 1.22738 0.97719 1.00934 1.06598 0.90051 1.80024 1.79607 1.79984 0.21104 0.21136 0.21134 0.71828 0.66971 0.70978 0.69682 0.61633 0.72465 1.13251 0.85921 0.97104 0.86594 1.30455 1.03759 1.03821 0.45198 0.29352 0.31581 1.15915 0.83107 0.82397 0.75473 0.97190 1.07170 1.07741 0.11064 0.31413 0.32822 1.15919 0.83133 0.82127 0.75514 1.05523 1.00952 1.04356 0.34414 0.24340 0.35518 1.17436 0.81383 0.75584 0.43788 0.91579 0.85019 0.83968 -0.11810 -0.07957 -0.01033 1.17439 0.81407 0.76418 0.31245 0.81536 0.87832 0.87756 -0.08871 -0.04650 -0.00026 1.17435 0.81386 0.75530 0.44407 0.91963 0.84992 0.84038 -0.07769 -0.08827 -0.01763 1.17437 0.81411 0.72807 0.59244 0.83048 0.92034 0.83802 0.09286 0.18050 0.02316 1.17429 0.81398 0.74103 0.60153 0.91275 0.87003 0.85633 0.21900 0.24234 0.24867 1.17455 0.81408 0.78704 0.27518 0.88438 0.80841 0.78281 0.10939 0.08707 0.11367 1.17435 0.81404 0.75014 0.56902 0.94353 0.84017 0.84167 0.08021 0.16312 0.19842 1.17438 0.81397 0.75155 0.57209 0.92033 0.85580 0.83568 0.11186 0.20173 0.18474 1.17449 0.81407 0.72864 0.75918 0.87910 0.92651 0.79001 0.23365 0.27367 0.09309 1.17437 0.81403 0.75224 0.54709 0.91742 0.85811 0.83901 0.09453 0.21736 0.20578 1.17438 0.81402 0.75341 0.54809 0.90881 0.85901 0.84360 0.07138 0.22051 0.21812 1.17442 0.81414 0.75463 0.53158 0.92413 0.84410 0.83507 0.06324 0.12523 0.17539 1.17441 0.81416 0.75378 0.53204 0.93442 0.84200 0.82935 0.14837 0.10251 0.11451 0.51314 0.23550 0.51464 0.24672 0.48292 0.19494 0.50587 0.18524 0.51517 0.24660 0.50884 0.19260 0.50799 0.20823 0.51618 0.24624 0.51594 0.24247 0.51610 0.25608 0.51596 0.25556 0.48390 0.18759 0.50042 0.21760 0.49262 0.38363 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 S O N N 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 -0.086901 -0.270373 -0.442904 -0.617964 0.420428 0.499134 0.386101 -0.194350 -0.679955 0.163421 -0.374653 -0.422123 -0.672423 -0.419942 -0.411342 -0.241922 -0.245558 0.251364 0.238635 0.322142 0.308896 0.238229 0.298561 0.283781 0.237577 0.241591 0.227824 0.228476 0.328513 0.281981 0.123756 0.00000 9.58400712e-02 -5.59870171e-01 -2.36584150e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2436 -1.4230 -0.6013 1.5640 -97.5539 -105.9831 -109.7020 7.6387 -4.8643 -0.9180 6.8591 -1.5701 -5.2890 7.6387 -4.8643 -0.9180 127.2290 43.1463 28.9246 32.0160 -3.7006 29.8074 36.5858 17.5736 15.1808 45.7928 -6480.5092 -611.9508 -1154.8334 -99.8426 -161.0978 -301.9669 -245.0593 18.1713 -269.7664 -1212.3806 -1319.4501 -284.7923 -127.8130 13.6213 -133.8449 0 -1085.6091474 8.403E-9 2.201E-5 5.0995722,-1.1673222,-3.93225,5.679155,-3.6164541,-0.6825034 C01 [X(C13H14N2O1S1)] 0.0958401 -0.5598702 -0.2365842 @ 0.000023872 0.000024941 0.000023935 -0.000022538 -0.000009555 0.000005790 -0.000042211 0.000004745 0.000007276 -0.000042426 0.000016339 -0.000058921 0.000011819 0.000003719 0.000002516 0.000025611 -0.000020567 -0.000001649 -0.000000944 -0.000009451 0.000004652 0.000044753 -0.000008957 0.000057399 -0.000020295 0.000007138 -0.000014131 -0.000035147 0.000003296 -0.000040422 0.000008747 0.000007997 -0.000000486 -0.000017786 0.000003763 -0.000005626 -0.000008261 -0.000017712 -0.000114080 0.000007417 0.000001199 -0.000001098 0.000005777 0.000000171 -0.000006109 0.000001170 -0.000003415 0.000011543 -0.000005855 -0.000001477 0.000003778 0.000004049 -0.000038688 -0.000012830 0.000003331 0.000006449 0.000011618 0.000037213 0.000006618 -0.000000216 0.000003759 -0.000004527 0.000002130 -0.000000884 -0.000007824 0.000001050 -0.000007359 0.000015478 0.000014582 0.000006941 0.000004252 0.000034735 0.000004831 0.000001860 0.000008709 0.000001312 -0.000007252 -0.000000569 -0.000002435 0.000001107 0.000003554 -0.000003426 -0.000002323 0.000005869 0.000031681 0.000049315 0.000032918 -0.000005986 -0.000010975 0.000019025 -0.000006729 -0.000015665 0.000005056 232.2168999999999 AuxInfo=1/0/N:17,16,15,14,12,11,9,13,7,5,6,8,10,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,16.1/rA:31SO1NNC3C3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s5;s4;s5s6;s2s3s8;s6;s7s11;s1s8;s5;s7;s14;s15s16;s8;s9;s3;s11;s12;s13;s13;s14;s15;s16;s17;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000188360 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H14N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.2168999999999 0 1 AuxInfo=1/0/N:17,16,15,14,12,11,9,13,7,5,6,8,10,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,16.1/rA:31SO1NNC3C3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s5;s4;s5s6;s2s3s8;s6;s7s11;s1s8;s5;s7;s14;s15s16;s8;s9;s3;s11;s12;s13;s13;s14;s15;s16;s17;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9099.inp" -scrdir="/scratch/" chk=000188360-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 000188360 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 14 14 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 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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| 0.000127 0.000043 0.022886 0.007959 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.972872e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1207.5422208051 206 476 206 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.2168999999999 AuxInfo=1/0/N:17,16,15,14,12,11,9,13,7,5,6,8,10,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,16.1/rA:31SO1NNC3C3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s5;s4;s5s6;s2s3s8;s6;s7s11;s1s8;s5;s7;s14;s15s16;s8;s9;s3;s11;s12;s13;s13;s14;s15;s16;s17;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.666891 0.000000 3.238906 2.355155 0.000000 4.211310 2.697301 3.700899 0.000000 5.880059 5.423633 3.746303 7.420490 0.000000 4.306809 3.015822 1.424982 4.982217 2.466770 0.000000 6.824270 5.380896 4.283287 7.731759 1.449694 2.858996 0.000000 2.955669 2.463545 2.473890 1.460466 6.213720 3.865140 6.709020 0.000000 4.546483 4.395802 2.420234 6.120500 1.428791 1.404370 2.481266 4.850115 0.000000 3.520239 1.270356 1.384559 2.453272 4.994337 2.539042 5.292130 1.558644 3.752309 0.000000 5.516377 2.933446 2.508479 5.426717 2.861856 1.438210 2.471683 4.609822 2.462301 3.075262 0.000000 6.629727 4.276823 3.764659 6.817355 2.476814 2.445800 1.433381 5.987939 2.826574 4.464246 1.393626 0.000000 1.920665 3.509537 3.136121 2.442021 6.595449 4.458507 7.229289 1.562574 5.225346 2.599284 5.341992 6.651776 0.000000 6.572277 6.794274 4.926268 8.625777 1.435835 3.789228 2.484120 7.334713 2.506489 6.251526 4.297390 3.784170 7.585039 0.000000 8.163454 6.722371 5.715857 9.140723 2.486094 4.291963 1.433178 8.140253 3.785650 6.709793 3.789406 2.512068 8.638633 2.840568 0.000000 7.925963 7.860550 6.178611 9.869585 2.461558 4.928285 2.848753 8.626768 3.777513 7.452838 5.135397 4.281666 8.904071 1.396509 2.451838 0.000000 8.641719 7.831786 6.514898 10.102971 2.855044 5.134453 2.460529 8.986052 4.283552 7.653574 4.932203 3.783402 9.377827 2.455287 1.397077 1.432441 0.000000 3.030021 3.211226 2.668358 2.138277 6.236055 4.053401 6.879125 1.110654 4.841237 2.178581 4.975774 6.303723 2.174974 7.245193 8.303394 8.574643 9.047796 0.000000 3.994100 4.902722 2.634051 6.186264 2.181864 2.173718 3.472709 4.800575 1.098160 4.014904 3.460412 3.924726 5.004804 2.732864 4.664327 4.123003 4.921832 4.627081 0.000000 2.474473 3.220808 1.031324 3.921533 3.971576 2.090999 4.800973 2.504780 2.544978 2.042690 3.402384 4.535915 2.855491 4.928261 6.204854 6.273161 6.822778 2.425854 2.304691 0.000000 5.731389 2.207055 2.739690 4.871755 3.952769 2.185591 3.467432 4.323284 3.440291 2.775198 1.091204 2.174371 5.181129 5.388440 4.683612 6.204928 5.911969 4.837825 4.348345 3.753942 0.000000 7.568183 4.709406 4.657463 7.365757 3.468277 3.440232 2.183941 6.702587 3.923141 5.146622 2.154361 1.096568 7.423255 4.663570 2.740387 4.921788 4.130856 7.095472 5.021292 5.507957 2.502960 0.000000 2.443962 4.364939 4.139432 2.602766 7.622533 5.503703 8.299846 2.171054 6.230120 3.524312 6.398958 7.725148 1.100160 8.562142 9.713604 9.904311 10.428451 2.530446 5.919025 3.772983 6.193313 8.488514 0.000000 2.503542 3.422599 3.457784 2.751051 6.743496 4.610519 7.231588 2.206882 5.469107 2.812985 5.290633 6.562587 1.101172 7.793117 8.603455 9.045314 9.410615 3.096308 5.397605 3.400610 5.036293 7.242769 1.786696 0.000000 6.202929 7.132526 5.035348 8.672488 2.189267 4.137344 3.475937 7.302194 2.738552 6.412697 4.937789 4.662345 7.434472 1.096795 3.937362 2.167370 3.452226 7.104622 2.505361 4.809465 6.008899 5.618880 8.338200 7.742227 0.000000 8.942894 7.006506 6.340472 9.557620 3.475699 4.927831 2.185030 8.680315 4.662633 7.182807 4.131326 2.742295 9.246444 3.937178 1.096613 3.450290 2.168680 8.920284 5.619025 6.947972 4.846003 2.512846 10.331730 9.133457 5.033972 0.000000 8.578073 8.878680 7.087553 10.787532 3.455393 5.905942 3.944330 9.498303 4.667381 8.400977 6.206715 5.377311 9.704686 2.164383 3.437781 1.095649 2.190316 9.386240 4.829243 7.076672 7.283069 6.000031 10.670792 9.882471 2.498601 4.347812 0.000000 9.714425 8.832992 7.596616 11.159110 3.950392 6.205592 3.455113 10.064773 5.378966 8.710888 5.909693 4.675333 10.457302 3.440612 2.166941 2.191351 1.095433 10.134626 5.999119 7.917898 6.841296 4.840726 11.512581 10.462791 4.348386 2.503898 2.512872 0.000000 4.872478 2.154609 3.799752 1.026044 7.363977 4.897725 7.481535 2.086863 6.168742 2.424526 5.066259 6.424660 3.117575 8.659246 8.849262 9.825013 9.912433 2.883542 6.412007 4.267125 4.345188 6.841564 3.459048 3.140675 8.833941 9.157357 10.797832 10.936075 0.000000 4.769787 3.519636 4.403477 1.018961 8.107357 5.706224 8.462180 2.124659 6.788589 3.249062 6.191391 7.573070 3.103686 9.274229 9.870738 10.536487 10.808660 2.342064 6.783299 4.526184 5.648348 8.124039 2.973420 3.589849 9.270553 10.300476 11.431681 11.868084 1.728929 0.000000 1.385291 4.520098 3.127237 4.731109 5.260825 3.865155 6.101892 3.508217 4.075501 3.555415 4.940751 5.929279 2.507443 5.981331 7.379218 7.252449 7.877023 3.879433 3.706783 2.619388 5.217650 6.829788 3.304647 2.526808 5.735760 8.120887 7.936546 8.919126 5.154958 5.489505 0.000000 C13H14N2OS 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 0 232.2168999999999 AuxInfo=1/0/N:17,16,15,14,12,11,9,13,7,5,6,8,10,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,16.1/rA:31SO1NNC3C3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s5;s4;s5s6;s2s3s8;s6;s7s11;s1s8;s5;s7;s14;s15s16;s8;s9;s3;s11;s12;s13;s13;s14;s15;s16;s17;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9178751 0.1928764 0.1637537 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= 45548 LenC2= 7873 LenP2D= 25476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.95D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 31 MxSgA2= 31. 1 Closed 1 0 1 -1085.30741734121 -1085.21752411593 0.089893225281 -1085.48501611644 -0.267492000505 -1085.50579233968 -0.020776223245 -1085.60426694694 -0.098474607259 -1085.60825635078 -0.003989403840 -1085.60891906014 -0.000662709361 -1085.60912506602 -0.000206005873 -1085.60914723780 -0.000022171780 -1085.60922618482 -0.000078947029 -1085.60922514610 0.000001038727 -1085.60922654433 -0.000001398234 -1085.60922657413 -0.000000029794 -1085.60922661757 -0.000000043447 -1085.60922662284 -0.000000005269 -1085.60922662285 -0.000000000014 -1085.60922662290 -0.000000000045 -1085.60922662289 0.000000000013 -1085.60922662 18 1.081071573766e+03 -4.961523528058e+03 1.587300506864e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747223. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.55D-15 1.04D-09 XBig12= 7.21D+02 1.53D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.55D-15 1.04D-09 XBig12= 1.51D+02 1.69D+00. 93 vectors produced by pass 2 Test12= 9.55D-15 1.04D-09 XBig12= 7.87D-01 7.17D-02. 93 vectors produced by pass 3 Test12= 9.55D-15 1.04D-09 XBig12= 2.94D-04 1.49D-03. 70 vectors produced by pass 4 Test12= 9.55D-15 1.04D-09 XBig12= 7.34D-08 2.80D-05. 11 vectors produced by pass 5 Test12= 9.55D-15 1.04D-09 XBig12= 6.88D-12 3.09D-07. 2 vectors produced by pass 6 Test12= 9.55D-15 1.04D-09 XBig12= 1.55D-15 4.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 455 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.949 29.821 180.707 10.181 -16.131 91.287 527.080 87.892 401.333 23.010 -62.833 154.721 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1862.400S 2017-10-25T19:02:28.000+02:00 -88.09574 -18.75159 -14.04859 -13.97951 -10.01443 -9.96103 -9.95974 -9.94047 -9.92224 -9.91776 -9.91242 -9.91010 -9.90978 -9.90862 -9.90854 -9.90813 -9.90561 -7.69762 -5.72056 -5.71588 -5.70683 -0.96348 -0.87243 -0.81716 -0.79559 -0.74802 -0.72393 -0.70593 -0.68106 -0.66075 -0.64301 -0.59548 -0.57578 -0.55645 -0.54556 -0.52395 -0.49490 -0.48371 -0.46280 -0.45091 -0.43080 -0.41755 -0.40855 -0.40531 -0.39902 -0.39054 -0.38309 -0.37451 -0.36707 -0.36301 -0.35622 -0.34399 -0.33819 -0.33429 -0.30897 -0.30380 -0.30039 -0.29510 -0.26809 -0.25236 -0.22589 -0.22013 -0.21292 -0.19204 -0.18646 -0.07575 -0.05494 -0.02344 -0.01197 -0.00882 0.00074 0.05445 0.06610 0.06964 0.09427 0.10434 0.10984 0.11614 0.11690 0.12472 0.12889 0.13061 0.13568 0.15518 0.15592 0.16647 0.18155 0.18820 0.19646 0.20178 0.21380 0.22073 0.23052 0.23493 0.24602 0.25613 0.26093 0.26373 0.26618 0.27875 0.28024 0.29641 0.30122 0.31501 0.32083 0.33289 0.34314 0.34767 0.35634 0.35784 0.36109 0.36790 0.37119 0.37780 0.38338 0.38894 0.39669 0.39947 0.40501 0.40552 0.41121 0.41546 0.42100 0.43605 0.45459 0.45707 0.47647 0.48279 0.48956 0.49837 0.50546 0.51132 0.52922 0.54330 0.55096 0.55552 0.56473 0.57642 0.59333 0.59498 0.62243 0.63043 0.64174 0.64827 0.68117 0.69620 0.70733 0.70934 0.74767 0.76565 0.77334 0.80083 0.80630 0.83210 0.86001 0.89359 0.90098 0.90797 0.93734 0.94202 0.95599 0.96648 0.96827 0.99409 1.00095 1.01904 1.03679 1.04159 1.05552 1.07196 1.10821 1.12497 1.14369 1.17415 1.18704 1.23332 1.27328 1.29568 1.31206 1.35759 1.37653 1.43940 1.44582 1.48870 1.68857 5.11896 5.13373 5.14784 7.35767 22.26431 22.42079 22.46826 22.55286 22.56164 22.56682 22.58480 22.61505 22.67488 22.69060 22.74296 22.76186 22.78666 31.47160 31.50569 41.54010 191.58799 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 S O N N 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 -0.086924 -0.270406 -0.442792 -0.617881 0.420354 0.498893 0.386027 -0.194486 -0.680018 0.163464 -0.374507 -0.422080 -0.672402 -0.419940 -0.411303 -0.241903 -0.245531 0.251379 0.238647 0.322175 0.308906 0.238229 0.298566 0.283787 0.237583 0.241585 0.227815 0.228476 0.328515 0.281999 0.123775 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 S O N N C C C C C C C C C C C C C 0.036850 -0.270406 -0.120617 -0.007367 0.420354 0.498893 0.386027 0.056893 -0.441372 0.163464 -0.065601 -0.183851 -0.090049 -0.182357 -0.169719 -0.014088 -0.017055 0.00000 5.27150542e-02 4.88998099e-01 -3.69724508e-01 2.92948924e+02 2.98208782e+01 1.80706789e+02 1.01812010e+01 -1.61306900e+01 9.12873952e+01 -2.4268 -0.0023 -0.0017 -0.0011 8.4230 14.3055 31.2422 43.9173 58.3301 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.0572 43.8428 58.2948 76.4953 120.5601 131.5376 179.0926 182.7146 186.8636 231.8651 250.1221 269.2481 293.1292 342.9369 351.5890 379.7812 407.5437 417.1825 477.4129 513.3014 530.6987 537.0936 598.6952 621.5950 641.1391 658.0511 659.6043 683.8766 731.7332 752.2238 759.4586 769.4278 781.0410 785.5852 840.9520 862.0074 874.5944 904.5571 907.4838 943.9635 958.6752 961.8232 988.7480 1001.2391 1022.4740 1029.9524 1102.3179 1123.2960 1143.1417 1155.8434 1161.0784 1172.7290 1185.0861 1215.4364 1243.4737 1254.1439 1277.6947 1300.9037 1304.6641 1345.5049 1366.2556 1405.7256 1421.1940 1430.1661 1437.8114 1465.3635 1507.9374 1547.1670 1584.5529 1595.0900 1609.9624 1640.5249 1643.7300 2439.4877 2963.6586 3055.3362 3110.5777 3119.4887 3124.8928 3131.5530 3138.2165 3142.3831 3161.9556 3194.0533 3374.3470 3465.2729 3632.0429 4.8437 5.5542 4.8829 6.0492 4.1142 2.9471 1.4467 5.8792 3.5409 3.9775 4.3753 1.4391 2.4603 3.9773 4.5392 5.4880 3.3596 4.7441 2.4599 6.7727 6.6523 3.4684 1.4515 6.1236 3.1240 3.1443 4.0965 2.6257 3.0729 1.3757 4.0368 1.3870 1.3898 2.2654 1.2668 4.4497 1.5922 3.6137 1.8860 2.9681 2.1480 1.3928 1.3316 1.3390 2.3126 4.7147 1.4347 1.7663 1.3516 1.7075 1.2220 1.1203 1.9778 1.7317 1.6215 1.2532 1.7983 1.5888 1.7645 1.7511 1.5526 3.8901 3.3780 1.1523 4.3242 2.3054 3.2418 2.7145 3.7585 1.9338 4.0504 2.4286 3.8464 1.0386 1.0843 1.0581 1.0915 1.0858 1.0890 1.0906 1.1089 1.0948 1.1004 1.0948 1.0782 1.0488 1.0961 0.0028 0.0063 0.0098 0.0209 0.0352 0.0300 0.0273 0.1156 0.0728 0.1260 0.1613 0.0615 0.1246 0.2756 0.3306 0.4664 0.3288 0.4865 0.3303 1.0514 1.1039 0.5895 0.3065 1.3940 0.7566 0.8022 1.0501 0.7235 0.9694 0.4586 1.3718 0.4838 0.4995 0.8237 0.5278 1.9480 0.7176 1.7421 0.9151 1.5582 1.1631 0.7591 0.7670 0.7909 1.4245 2.9467 1.0271 1.3131 1.0407 1.3440 0.9706 0.9078 1.6365 1.5073 1.4772 1.1614 1.7297 1.5842 1.7696 1.8678 1.7076 4.5291 4.0200 1.3886 5.2670 2.9167 4.3432 3.8284 5.5600 2.8989 6.1856 3.8510 6.1230 3.6417 5.6112 5.8197 6.2225 6.2253 6.2653 6.3012 6.4341 6.3696 6.4818 6.5809 7.2329 7.4199 8.5190 2.2337 0.2406 10.8033 0.5516 6.3098 5.9483 26.7005 11.1972 3.4380 4.3321 9.1715 36.8234 3.8177 6.8642 22.8937 28.7455 0.8993 8.8092 21.4651 0.5891 3.9626 0.3129 296.9137 4.0898 63.1955 6.0050 26.7219 8.7953 17.0574 109.1980 2.0244 12.0673 1.6732 13.6486 9.8264 17.0248 99.2003 13.0638 21.8929 4.1702 1.6368 12.1449 0.0149 0.3461 5.1656 7.8118 23.6317 5.6728 11.6176 15.0240 2.3637 3.3622 13.2105 24.0787 13.8884 5.2669 7.2491 57.7401 52.9572 72.2439 0.5707 14.9368 26.8987 12.9172 24.1841 7.2573 299.8299 150.1800 177.2463 77.2181 81.8943 47.9401 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