Gaussian 09 GINC-KIMIK2025 CBGUSER 000256558 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 311.72399999999976 0 1 AuxInfo=1/0/N:22,20,21,17,16,18,19,15,13,5,6,7,8,11,14,12,9,10,1,3,4,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,22.1/rA:41ClS1NNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s2s4;s10;s1s9;s9;s11;s12;s13;s15s16;s14;s14;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s13;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17029.inp" -scrdir="/scratch/" chk=000256558.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 000256558 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 35 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 12 10 5 6 9 7 8 10 7 23 24 8 25 26 27 28 29 30 12 13 11 14 31 32 15 16 33 18 19 17 34 17 35 36 20 37 21 38 22 39 22 40 41 1.7227 1.6712 1.5011 1.4989 1.4441 1.4915 1.4933 1.3531 1.5427 1.1136 1.1122 1.5427 1.1123 1.1131 1.1171 1.1089 1.117 1.1149 1.4111 1.4072 1.5045 1.5057 1.1122 1.1235 1.3958 1.3966 1.089 1.4035 1.4031 1.3977 1.0909 1.3983 1.0902 1.0888 1.3965 1.092 1.3979 1.0879 1.399 1.0895 1.398 1.0892 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 5 6 7 7 8 3 3 3 7 7 23 3 3 3 8 8 25 4 4 4 5 5 27 4 4 4 6 6 29 3 3 12 2 2 4 10 10 10 14 14 31 1 1 9 9 9 16 11 11 18 12 12 17 13 13 17 15 15 16 14 14 20 14 14 21 18 18 22 19 19 22 20 20 21 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 9 9 8 10 10 7 23 24 23 24 24 8 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 12 13 13 4 11 11 14 31 32 31 32 32 9 15 15 16 33 33 18 19 19 17 34 34 17 35 35 16 36 36 20 37 37 21 38 38 22 39 39 22 40 40 21 41 41 111.0573 112.8674 114.7244 111.171 124.6747 122.6636 108.0978 112.639 109.3336 110.2491 109.5074 106.9839 108.5555 113.3743 108.3905 109.8278 109.1732 107.4419 109.573 108.1595 111.9442 109.9151 110.2454 106.939 109.7044 111.7071 108.0191 110.0031 110.5811 106.7752 117.8115 123.9285 118.1706 120.9424 118.1726 120.8138 113.3968 110.3532 109.1782 111.8794 107.8776 103.6357 120.372 118.1181 121.5075 120.413 120.2282 119.3583 120.2561 119.9971 119.7366 119.4321 120.1176 120.4488 120.568 119.5811 119.8505 119.9066 119.8745 120.2188 119.9863 119.9379 120.0699 119.9537 120.4327 119.609 120.2698 119.7737 119.9551 120.2693 119.7737 119.9567 119.7797 120.0946 120.1242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 13 13 3 3 12 12 2 2 2 4 4 4 10 10 31 31 32 32 1 1 9 9 9 9 33 33 11 11 19 19 11 11 18 18 12 12 34 34 13 13 35 35 14 14 37 37 14 14 38 38 18 18 39 39 19 19 40 40 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 7 23 24 7 23 24 8 25 26 8 25 26 12 13 12 13 5 27 28 5 27 28 6 29 30 6 29 30 2 11 2 11 4 27 28 4 27 28 4 27 28 4 29 30 4 29 30 4 29 30 1 15 1 15 16 33 16 33 14 31 32 14 31 32 18 19 18 19 18 19 17 34 17 34 17 35 17 35 20 37 20 37 21 38 21 38 16 36 16 36 15 36 15 36 22 39 22 39 22 40 22 40 21 41 21 41 20 41 20 41 -60.9469 61.1134 179.9118 168.6027 -69.3369 49.4615 60.501 -61.8336 178.9699 -170.0259 67.6395 -51.5571 -80.7076 102.8004 150.72 -25.7719 -59.3698 60.4377 178.0009 106.9617 -133.2307 -15.6675 58.723 -179.0244 -61.8846 -107.9304 14.3222 131.462 -173.5849 9.5396 -8.7588 174.3658 59.1209 -59.6058 -177.2458 -64.3968 176.8766 59.2365 178.152 59.4254 -58.2147 -58.0309 178.7075 61.0115 66.4339 -56.8278 -174.5238 -176.0037 60.7347 -56.9613 2.6733 -176.7474 179.3716 -0.049 176.1095 -4.158 -0.3707 179.3618 113.3814 -120.2067 -6.9253 -69.6585 56.7534 170.0348 -46.837 134.3262 -172.4378 8.7254 74.2046 -104.6322 -179.1135 0.4341 0.3198 179.8674 0.5222 -179.7267 -179.2126 0.5386 -179.5453 -0.433 -0.7055 178.4069 179.4159 0.2023 0.573 -178.6406 -0.1718 179.7066 -179.7178 0.1605 -0.2457 179.8764 -179.9962 0.1259 0.2447 179.8258 -178.8665 0.7146 0.021 -179.7753 179.2412 -0.5552 0.3502 179.9 -179.2301 0.3196 -0.4833 179.967 179.3126 -0.237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 246 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 41 41 41 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= 15931 NPrTT= 79123 LenC2= 13910 LenP2D= 43314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.76D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00476 0.00582 0.00723 0.00816 0.00895 0.01318 0.01427 0.01512 0.01728 0.02010 0.02051 0.02058 0.02070 0.02090 0.02099 0.02105 0.02108 0.02115 0.02116 0.02119 0.02121 0.02124 0.02133 0.02140 0.02252 0.02613 0.03135 0.03392 0.03983 0.04476 0.04705 0.05249 0.05332 0.05652 0.05964 0.06114 0.06417 0.07909 0.08455 0.08779 0.08881 0.08903 0.09080 0.09868 0.10217 0.12553 0.13325 0.15551 0.15929 0.15949 0.15993 0.15997 0.16000 0.16000 0.16001 0.16025 0.16065 0.17000 0.19977 0.20983 0.21942 0.22007 0.22026 0.22107 0.22560 0.23089 0.23729 0.25015 0.25193 0.25345 0.26941 0.27804 0.28295 0.28969 0.30339 0.31147 0.31255 0.31617 0.31806 0.31894 0.32054 0.32175 0.32218 0.32290 0.32333 0.32374 0.32559 0.32736 0.32861 0.34022 0.34604 0.34742 0.34798 0.34877 0.34911 0.34951 0.34985 0.35047 0.35136 0.36166 0.38036 0.38996 0.41520 0.41712 0.41743 0.43691 0.45232 0.45266 0.45701 0.45948 0.46052 0.46200 0.48151 0.48882 0.53890 0.61728 RFO step: Lambda=-2.44479112D-07. 1 2 3 0.00189186 0.00000362 0.00000000 0.00000114 0.00000046 0.00000046 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 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 3.47008 3.26258 2.80496 2.79446 2.67982 2.80701 2.80016 2.59616 2.91560 2.10507 2.07899 2.91529 2.10723 2.08571 2.09268 2.07372 2.08436 2.09189 2.69787 2.69932 2.89610 2.89903 2.09396 2.08434 2.65538 2.66363 2.06830 2.68106 2.67932 2.67202 2.06775 2.66907 2.07007 2.06796 2.66958 2.07247 2.67221 2.07501 2.67389 2.07128 2.67132 2.07107 2.07063 1.95384 2.08450 2.07395 1.95293 2.19246 2.13644 1.92489 1.92614 1.91836 1.90004 1.90404 1.88981 1.91660 1.95652 1.90587 1.89999 1.89298 1.89069 1.91926 1.89674 1.93226 1.90364 1.90553 1.90612 1.93240 1.88249 1.89260 1.93459 1.90768 1.91347 2.13895 2.12018 2.02329 2.15546 2.07365 2.05399 1.99566 1.93277 1.84439 1.91496 1.90674 1.86342 2.10290 2.03615 2.14261 2.12811 2.07310 2.08173 2.10742 2.10181 2.07345 2.09067 2.08401 2.10806 2.10191 2.08422 2.09689 2.07914 2.09217 2.11180 2.10286 2.07912 2.10116 2.10816 2.08701 2.08796 2.10087 2.08936 2.09295 2.09537 2.09176 2.09605 2.08565 2.09926 2.09827 -1.00557 1.09445 -3.10557 2.73791 -1.44525 0.63791 0.99772 -1.11661 3.07127 -2.74174 1.42711 -0.66819 -1.05725 2.12817 2.72717 -0.37059 -0.98607 1.09652 -3.09325 2.10032 -2.10028 -0.00686 0.99035 3.10980 -1.10246 -2.09809 0.02136 2.09228 -3.08156 0.04587 -0.00064 3.12679 0.97800 -1.10037 3.10120 -1.13765 3.06717 0.98555 3.08659 1.00821 -1.07340 -0.97683 -3.06527 1.10693 1.17116 -0.91728 -3.02827 -3.05829 1.13645 -0.97454 -0.05350 -3.13398 3.04653 -0.03395 3.11095 -0.05425 0.01043 3.12842 1.84361 -2.26555 -0.25398 -1.28450 0.88953 2.90110 -0.76426 2.41190 -2.94772 0.22844 1.29820 -1.80883 -3.05401 0.05585 0.02865 3.13852 0.01808 3.14070 -3.09980 0.02283 -3.11091 0.02093 -0.00333 3.12851 3.10959 -0.02189 0.00190 -3.12958 0.00148 3.12965 -3.10794 0.02023 -0.02418 3.13099 3.13652 0.00851 0.00101 3.13669 -3.13071 0.00497 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-0.00013 -0.00019 -0.00022 -0.00111 -0.00116 -0.00119 -0.00036 0.00000 0.00050 0.00086 0.00049 0.00068 0.00093 0.00351 0.00370 0.00395 -0.00059 -0.00056 -0.00052 -0.00349 -0.00345 -0.00342 -0.00263 -0.00339 0.00070 -0.00006 -0.00025 -0.00053 -0.00063 -0.00031 -0.00059 -0.00069 -0.00036 -0.00064 -0.00074 0.00050 0.00044 0.00044 0.00062 0.00057 0.00056 0.00050 0.00045 0.00044 -0.00013 0.00011 -0.00046 -0.00022 -0.00013 -0.00023 0.00020 0.00011 0.00005 0.00005 -0.00003 0.00077 0.00077 0.00069 0.00147 0.00150 0.00168 0.00171 0.00150 0.00152 0.00038 0.00032 0.00015 0.00009 -0.00012 0.00010 -0.00003 0.00019 -0.00003 -0.00015 -0.00006 -0.00017 -0.00002 -0.00005 0.00000 -0.00003 -0.00005 0.00001 0.00001 0.00007 0.00004 -0.00002 -0.00018 -0.00024 0.00002 0.00006 0.00014 0.00018 0.00008 -0.00001 0.00011 0.00002 0.00007 -0.00009 0.00003 -0.00013 -0.00012 0.00004 -0.00003 0.00013 -0.00005 -0.00005 0.00030 0.00000 0.00014 -0.00014 0.00016 -0.00001 -0.00007 -0.00003 0.00002 0.00014 0.00009 0.00001 0.00007 0.00006 0.00002 0.00003 -0.00002 -0.00006 0.00009 -0.00017 0.00001 -0.00002 -0.00012 0.00000 -0.00006 0.00002 -0.00005 -0.00001 -0.00003 -0.00011 -0.00006 0.00000 -0.00008 -0.00001 -0.00004 -0.00005 -0.00004 -0.00003 -0.00009 -0.00003 -0.00003 -0.00003 -0.00066 -0.00014 0.00032 -0.00031 0.00017 -0.00001 -0.00002 -0.00006 0.00014 -0.00027 0.00023 0.00010 0.00002 -0.00007 -0.00004 -0.00003 0.00002 0.00007 0.00017 -0.00021 -0.00005 -0.00025 0.00027 -0.00002 -0.00001 0.00001 0.00009 -0.00015 0.00009 -0.00012 0.00011 0.00000 0.00015 -0.00003 -0.00013 0.00005 -0.00043 -0.00007 0.00026 0.00004 0.00015 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00007 0.00001 -0.00009 -0.00003 0.00006 -0.00004 -0.00007 0.00007 0.00000 0.00007 -0.00014 0.00007 0.00005 0.00004 -0.00009 0.00005 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00004 -0.00002 0.00006 -0.00004 -0.00008 0.00007 0.00030 0.00122 0.00138 0.00161 0.00002 -0.00001 0.00000 -0.00148 -0.00151 -0.00150 -0.00113 -0.00075 0.00024 0.00062 0.00031 0.00040 0.00071 0.00409 0.00418 0.00449 -0.00048 -0.00040 -0.00029 -0.00411 -0.00403 -0.00392 -0.00334 -0.00420 0.00082 -0.00003 -0.00013 -0.00036 -0.00050 -0.00019 -0.00042 -0.00057 -0.00039 -0.00061 -0.00076 0.00034 0.00031 0.00024 0.00039 0.00037 0.00030 0.00039 0.00036 0.00029 -0.00025 0.00012 -0.00061 -0.00024 -0.00011 -0.00019 0.00025 0.00017 0.00064 0.00068 0.00060 0.00145 0.00149 0.00141 0.00216 0.00236 0.00249 0.00268 0.00214 0.00233 0.00045 0.00037 0.00010 0.00001 -0.00013 -0.00008 -0.00004 0.00000 0.00011 0.00000 -0.00008 -0.00019 -0.00015 -0.00034 0.00003 -0.00015 0.00004 -0.00001 0.00013 0.00007 -0.00003 0.00003 -0.00007 -0.00002 0.00007 0.00009 0.00018 0.00021 0.00002 -0.00001 0.00021 0.00017 -0.00002 -0.00015 -0.00004 -0.00017 -0.00003 0.00010 0.00000 0.00014 3.47004 3.26253 2.80526 2.79446 2.67996 2.80688 2.80033 2.59615 2.91553 2.10504 2.07901 2.91543 2.10732 2.08571 2.09276 2.07378 2.08438 2.09192 2.69786 2.69926 2.89619 2.89886 2.09397 2.08432 2.65526 2.66364 2.06824 2.68108 2.67926 2.67201 2.06772 2.66896 2.07001 2.06796 2.66950 2.07245 2.67217 2.07496 2.67385 2.07125 2.67123 2.07105 2.07060 1.95381 2.08385 2.07382 1.95324 2.19215 2.13661 1.92488 1.92613 1.91830 1.90018 1.90376 1.89004 1.91669 1.95653 1.90580 1.89996 1.89295 1.89072 1.91933 1.89692 1.93205 1.90360 1.90529 1.90639 1.93237 1.88248 1.89261 1.93467 1.90754 1.91356 2.13884 2.12028 2.02328 2.15560 2.07362 2.05387 1.99571 1.93234 1.84432 1.91522 1.90678 1.86357 2.10289 2.03615 2.14262 2.12813 2.07309 2.08172 2.10750 2.10182 2.07335 2.09064 2.08408 2.10802 2.10185 2.08429 2.09689 2.07921 2.09202 2.11187 2.10292 2.07916 2.10106 2.10821 2.08699 2.08794 2.10086 2.08935 2.09296 2.09539 2.09178 2.09602 2.08563 2.09932 2.09823 -1.00566 1.09452 -3.10527 2.73913 -1.44387 0.63952 0.99775 -1.11662 3.07127 -2.74321 1.42561 -0.66969 -1.05839 2.12741 2.72741 -0.36997 -0.98577 1.09691 -3.09254 2.10441 -2.09609 -0.00236 0.98987 3.10941 -1.10275 -2.10220 0.01733 2.08836 -3.08490 0.04167 0.00018 3.12675 0.97787 -1.10073 3.10069 -1.13784 3.06675 0.98498 3.08620 1.00760 -1.07416 -0.97649 -3.06497 1.10716 1.17155 -0.91692 -3.02798 -3.05791 1.13681 -0.97425 -0.05375 -3.13386 3.04593 -0.03418 3.11084 -0.05444 0.01069 3.12859 1.84425 -2.26487 -0.25338 -1.28305 0.89102 2.90251 -0.76209 2.41426 -2.94523 0.23112 1.30034 -1.80650 -3.05356 0.05622 0.02875 3.13853 0.01795 3.14062 -3.09984 0.02283 -3.11080 0.02093 -0.00341 3.12832 3.10944 -0.02223 0.00193 -3.12973 0.00152 3.12964 -3.10781 0.02030 -0.02421 3.13102 3.13645 0.00849 0.00109 3.13678 -3.13052 0.00518 0.00188 -3.13919 3.13354 -0.00752 0.00275 3.14043 -3.13293 0.00474 -0.00422 3.14129 3.13684 -0.00083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000021 0.007092 0.001893 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.128261e-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 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 12 10 5 6 9 7 8 10 7 23 24 8 25 26 27 28 29 30 12 13 11 14 31 32 15 16 33 18 19 17 34 17 35 36 20 37 21 38 22 39 22 40 41 1.8363 1.7265 1.4843 1.4788 1.4181 1.4854 1.4818 1.3738 1.5429 1.114 1.1002 1.5427 1.1151 1.1037 1.1074 1.0974 1.103 1.107 1.4277 1.4284 1.5326 1.5341 1.1081 1.103 1.4052 1.4095 1.0945 1.4188 1.4178 1.414 1.0942 1.4124 1.0954 1.0943 1.4127 1.0967 1.4141 1.098 1.415 1.0961 1.4136 1.096 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 5 6 7 7 8 3 3 3 7 7 23 3 3 3 8 8 25 4 4 4 5 5 27 4 4 4 6 6 29 3 3 12 2 2 4 10 10 10 14 14 31 1 1 9 9 9 16 11 11 18 12 12 17 13 13 17 15 15 16 14 14 20 14 14 21 18 18 22 19 19 22 20 20 21 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 9 9 8 10 10 7 23 24 23 24 24 8 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 12 13 13 4 11 11 14 31 32 31 32 32 9 15 15 16 33 33 18 19 19 17 34 34 17 35 35 16 36 36 20 37 37 21 38 38 22 39 39 22 40 40 21 41 41 111.9467 119.4333 118.8287 111.8944 125.6188 122.4088 110.2879 110.3598 109.9139 108.8642 109.0933 108.2781 109.813 112.1002 109.1984 108.8616 108.46 108.3288 109.9656 108.6754 110.7103 109.0708 109.1791 109.2127 110.7181 107.8585 108.4382 110.8437 109.3021 109.6338 122.553 121.4772 115.9258 123.4987 118.8113 117.6852 114.3429 110.7397 105.6758 109.719 109.2479 106.7663 120.4876 116.663 122.7627 121.9319 118.7799 119.2745 120.7465 120.4248 118.7997 119.7866 119.4053 120.7827 120.4307 119.4173 120.1431 119.126 119.8723 120.9972 120.4852 119.125 120.3875 120.7889 119.5771 119.6315 120.3707 119.7115 119.9169 120.056 119.8489 120.0951 119.4989 120.2787 120.222 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 13 13 3 3 12 12 2 2 2 4 4 4 10 10 31 31 32 32 1 1 9 9 9 9 33 33 11 11 19 19 11 11 18 18 12 12 34 34 13 13 35 35 14 14 37 37 14 14 38 38 18 18 39 39 19 19 40 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 7 23 24 7 23 24 8 25 26 8 25 26 12 13 12 13 5 27 28 5 27 28 6 29 30 6 29 30 2 11 2 11 4 27 28 4 27 28 4 27 28 4 29 30 4 29 30 4 29 30 1 15 1 15 16 33 16 33 14 31 32 14 31 32 18 19 18 19 18 19 17 34 17 34 17 35 17 35 20 37 20 37 21 38 21 38 16 36 16 36 15 36 15 36 22 39 22 39 22 40 22 40 21 41 21 41 20 41 20 -57.6152 62.7074 -177.9361 156.8706 -82.8068 36.5497 57.1653 -63.9772 175.9707 -157.09 81.7675 -38.2846 -60.5761 121.935 156.2554 -21.2334 -56.4979 62.8258 -177.2302 120.3394 -120.3369 -0.3929 56.7429 178.1786 -63.1663 -120.2119 1.2238 119.8789 -176.5603 2.628 -0.0367 179.1516 56.0353 -63.0466 177.6854 -65.1824 175.7358 56.4678 176.8483 57.7664 -61.5016 -55.9682 -175.6271 63.4222 67.1025 -52.5565 -173.5071 -175.2272 65.1138 -55.8368 -3.0653 -179.5637 174.5535 -1.945 178.2443 -3.1082 0.5978 179.2452 105.6311 -129.8063 -14.552 -73.5964 50.9662 166.2205 -43.7888 138.1916 -168.8919 13.0884 74.3814 -103.6383 -174.982 3.2001 1.6417 179.8238 1.0357 179.9489 -177.6053 1.3079 -178.242 1.1993 -0.1907 179.2507 178.1666 -1.254 0.1088 -179.3118 0.0847 179.3156 -178.0719 1.159 -1.3853 179.3926 179.7094 0.4873 0.0581 179.7191 -179.3762 0.2848 0.1065 -179.8614 179.5269 -0.4411 0.1588 179.9417 -179.5016 0.2814 -0.2401 179.9769 179.7278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 311.72399999999976 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AuxInfo=1/0/N:22,20,21,17,16,18,19,15,13,5,6,7,8,11,14,12,9,10,1,3,4,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,22.1/rA:41ClS1NNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s2s4;s10;s1s9;s9;s11;s12;s13;s15s16;s14;s14;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s13;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.883160 0.000000 3.147110 5.229686 0.000000 5.181599 2.736113 2.879850 0.000000 3.266492 5.012157 1.484321 2.480319 0.000000 4.546315 4.216943 1.478765 2.488579 2.455741 0.000000 4.016515 4.145960 2.484311 1.485408 1.542872 2.909352 0.000000 5.110642 3.126576 2.472485 1.481782 2.893155 1.542705 2.458382 0.000000 2.840823 6.553730 1.418101 4.295374 2.506586 2.494014 3.779485 3.766091 0.000000 6.477089 1.726481 4.149664 1.373828 3.591026 3.570791 2.543776 2.503037 5.540949 0.000000 6.926634 2.807085 5.045145 2.488486 4.073671 4.797443 2.955329 3.885404 6.388100 1.532551 0.000000 1.836288 7.718192 2.495585 5.237842 3.176807 3.792956 4.394202 4.855734 1.427653 6.536322 7.215592 0.000000 4.135801 7.011616 2.483307 5.152403 3.632205 2.915040 4.924289 4.416587 1.428420 6.273153 7.236452 2.421107 0.000000 6.911179 3.789869 5.093412 3.214206 3.914665 5.050465 3.291556 4.577812 6.266371 2.576896 1.534099 7.060649 7.033423 0.000000 2.768071 9.010567 3.789314 6.606163 4.504065 4.952190 5.786832 6.140336 2.486749 7.889199 8.570236 1.405167 2.814787 8.321765 0.000000 4.631093 8.410782 3.778844 6.539262 4.843281 4.307851 6.204451 5.792445 2.481329 7.674533 8.594972 2.799523 1.409533 8.309991 2.436872 0.000000 4.099433 9.325138 4.298433 7.174282 5.204839 5.167224 6.576248 6.544212 2.880511 8.397265 9.196181 2.438822 2.449164 8.890790 1.413973 1.412413 0.000000 7.412865 3.820824 5.204194 3.694811 4.224024 4.971596 4.008789 4.782599 6.251751 3.055645 2.567445 7.212643 6.747522 1.418755 8.374371 7.987862 8.728086 0.000000 6.867933 5.148225 5.649828 4.164178 4.263631 5.937567 3.749133 5.574960 6.690683 3.782277 2.562553 7.241264 7.582399 1.417833 8.447708 8.757257 9.148623 2.441567 0.000000 7.837465 5.178474 5.840274 4.882445 4.812485 5.792613 4.940832 5.893418 6.658526 4.423547 3.867018 7.530509 7.041438 2.458068 8.548881 8.135509 8.829439 1.412679 2.818584 0.000000 7.327114 6.225969 6.244380 5.250388 4.851207 6.643993 4.736366 6.556475 7.075779 4.957041 3.867266 7.561137 7.848599 2.462192 8.623739 8.895422 9.248439 2.825292 1.414072 2.443397 0.000000 7.799228 6.242787 6.332536 5.554891 5.103082 6.581273 5.257962 6.697217 7.060641 5.220229 4.381563 7.700960 7.591709 2.847830 8.672518 8.593738 9.090492 2.453368 2.449527 1.414960 1.413600 0.000000 4.173457 4.873356 2.143512 2.763006 1.113957 2.745329 2.175489 3.313555 2.981870 3.552049 3.904961 3.809893 3.780358 3.395033 4.994765 4.982085 5.496406 3.407650 3.802512 3.825686 4.185520 4.197098 0.000000 2.547800 6.028614 2.127431 3.425838 1.100154 3.406357 2.168237 3.881016 2.659969 4.508842 4.756687 2.809922 3.924415 4.471601 4.070708 4.918104 4.983859 4.901206 4.482931 5.302102 4.921642 5.314383 1.794425 0.000000 5.300694 4.011916 2.161243 2.790811 2.780691 1.115101 3.359644 2.176157 2.985045 3.547243 4.709424 4.375652 3.065501 4.737343 5.432342 4.438759 5.464961 4.361409 5.716732 5.076982 6.283600 6.003671 2.603031 3.785652 0.000000 4.854841 4.868500 2.116208 3.427506 3.404101 1.103708 3.885884 2.162499 2.641053 4.477696 5.801938 3.905505 2.719584 6.132015 4.884302 3.982042 4.922234 6.002134 7.040359 6.801645 7.736929 7.630714 3.759317 4.227536 1.798802 0.000000 3.589061 4.746804 2.750662 2.118069 2.173315 3.305505 1.107401 2.719891 3.933562 3.240609 3.689810 4.307873 5.204990 4.247416 5.701740 6.410093 6.629810 5.079851 4.578838 6.026711 5.614249 6.264209 3.088149 2.478667 4.026692 4.082871 0.000000 4.567995 4.397859 3.426831 2.136246 2.167279 3.896329 1.097365 3.413045 4.623523 2.675123 2.464965 5.117889 5.768613 2.606535 6.472198 7.007626 7.316677 3.594855 2.784522 4.463885 3.845294 4.572612 2.470227 2.499823 4.162300 4.923174 1.797317 0.000000 6.191305 2.504494 3.434235 2.101122 3.880542 2.192593 3.395569 1.102996 4.635982 2.558822 4.083820 5.822485 5.047846 4.889154 7.045815 6.411194 7.306194 4.935458 6.060972 6.119418 7.062179 7.090419 4.108470 4.916894 2.474572 2.543615 3.714900 4.222158 0.000000 4.808259 3.862838 2.744770 2.111559 3.294210 2.175852 2.718049 1.106981 3.926698 3.202709 4.479124 4.793212 4.723715 5.323156 6.074091 6.010654 6.604453 5.720208 6.189254 6.843717 7.243809 7.535561 3.990800 4.091565 3.089438 2.461327 2.508542 3.724853 1.806248 0.000000 6.607657 3.601450 5.197726 2.745209 4.140634 5.172045 2.812917 4.179627 6.532262 2.186155 1.108076 7.175805 7.549134 2.174491 8.553253 8.876879 9.330056 3.464851 2.644658 4.628781 4.054588 4.869383 4.206594 4.637493 5.291432 6.161056 3.286916 2.145779 4.549320 4.528739 0.000000 8.007501 2.719518 6.039970 3.348510 5.146689 5.629381 4.015108 4.610604 7.398036 2.116304 1.102983 8.279220 8.174331 2.164635 9.633489 9.549932 10.216079 2.961033 3.165656 4.252676 4.400485 4.842826 4.927381 5.857390 5.470240 6.576542 4.679040 3.548803 4.581040 5.203348 1.774691 0.000000 5.014129 6.415091 2.708046 4.931328 3.841062 2.578182 5.004381 4.108541 2.178003 5.904766 6.967501 3.418494 1.094496 6.786626 3.908955 2.166444 3.434268 6.339547 7.506338 6.676951 7.796986 7.409581 3.796074 4.387072 2.430079 2.324897 5.424671 5.855705 4.533672 4.598831 7.423756 7.817297 0.000000 2.851495 9.881606 4.658186 7.370869 5.215098 5.906607 6.414388 6.987411 3.465539 8.669620 9.255827 2.163702 3.908670 9.003081 1.094208 3.436223 2.186380 9.158282 8.993545 9.299462 9.140041 9.290894 5.769859 4.603529 6.442786 5.864023 6.215647 7.021628 7.941506 6.823562 9.133964 10.339282 5.002966 0.000000 5.725966 8.897531 4.650534 7.272297 5.734518 4.934516 7.082894 6.448419 3.464132 8.326084 9.300916 3.894889 2.168763 8.983113 3.433588 1.095435 2.179169 8.517099 9.504332 8.604823 9.586272 9.149789 5.748694 5.898150 4.906517 4.500341 7.353602 7.889086 6.929644 6.738363 9.674380 10.204732 2.482873 4.349911 0.000000 4.942170 10.395306 5.392726 8.268411 6.271320 6.233203 7.653714 7.620737 3.974803 9.486702 10.273096 3.429572 3.445662 9.924578 2.176742 2.187333 1.094317 9.727857 10.139245 9.751377 10.164737 9.971275 6.530892 5.992057 6.496909 5.930034 7.687270 8.370712 8.359346 7.660956 10.403545 11.294864 4.342758 2.519104 2.526096 0.000000 7.737598 3.082368 5.182655 3.546441 4.473160 4.643336 4.235825 4.406284 6.265429 2.778469 2.760564 7.380750 6.614011 2.174910 8.542337 7.896072 8.778078 1.096702 3.433401 2.183074 3.921942 3.448566 3.700237 5.322712 3.931967 5.583458 5.285038 4.065052 4.334976 5.422808 3.815250 2.984107 6.052652 9.407581 8.338591 9.787300 0.000000 6.786703 5.544195 5.957565 4.380634 4.542317 6.351415 3.795222 5.836783 7.026889 4.075702 2.761425 7.431486 8.064179 2.180103 8.670042 9.233541 9.508914 3.437893 1.098045 3.916588 2.177313 3.441729 4.332339 4.622833 6.307175 7.436404 4.402331 2.714977 6.392656 6.277728 2.387608 3.345192 8.085561 9.120696 10.058009 10.502970 4.341253 0.000000 8.445855 5.584018 6.267777 5.536116 5.424006 6.099089 5.722067 6.359149 6.965254 5.087155 4.741270 7.920507 7.131210 3.447922 8.839495 8.152972 8.950670 2.175297 3.914637 1.096074 3.437619 2.179563 4.361739 5.963774 5.233805 7.020359 6.826326 5.381541 6.480379 7.378489 5.595204 5.046615 6.658988 9.646474 8.489923 9.823031 2.510701 5.012629 0.000000 7.582746 7.238773 6.922252 6.102301 5.481098 7.481990 5.401762 7.420867 7.658291 5.894819 4.739391 7.968151 8.495547 3.451605 8.963994 9.456659 9.670510 3.921237 2.177941 3.438943 1.095964 2.180162 4.911189 5.348196 7.192552 8.568022 6.164787 4.447827 8.003046 8.025235 4.734054 5.265701 8.551308 9.367530 10.186931 10.538619 5.017867 2.502459 4.346623 0.000000 8.377660 7.263413 7.062026 6.563224 5.872780 7.381382 6.199952 7.639878 7.632170 6.284952 5.477249 8.201785 8.068328 3.943558 9.046251 8.945443 9.399200 3.446580 3.443686 2.183161 2.181328 1.095728 4.927641 5.978543 6.752496 8.395475 7.191913 5.537592 8.046028 8.488398 5.944574 5.915518 7.913559 9.626922 9.444726 10.203469 4.354870 4.347423 2.514102 2.514694 0.000000 0.3491861 0.1348967 0.1201607 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= 263 263 263 263 263 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 79123 LenC2= 13680 LenP2D= 42338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 7.23D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 262 263 263 263 263 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1663.34918505407 -1663.43831823999 -0.089133185926 -1663.61126763458 -0.172949394586 -1663.60157655981 0.009691074767 -1663.64963467012 -0.048058110307 -1663.65319484232 -0.003560172196 -1663.65374804101 -0.000553198694 -1663.65381874076 -0.000070699755 -1663.65382426061 -0.000005519849 -1663.65419246632 -0.000368205701 -1663.65419426071 -0.000001794396 -1663.65419348841 0.000000772303 -1663.65419467238 -0.000001183970 -1663.65419470273 -0.000000030355 -1663.65419470853 -0.000000005795 -1663.65419470906 -0.000000000530 -1663.65419470924 -0.000000000177 -1663.65419470927 -0.000000000034 -1663.65419471 18 1.657883205209e+03 -7.970223805501e+03 2.618934583960e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.00820336e-01 -1.21951339e+00 7.45118302e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000556633 0.024984550 0.039481486 -0.015024083 0.013651463 -0.036752848 -0.007878527 -0.012542945 -0.013173819 0.019461908 -0.007843496 0.011369104 0.004928026 0.004314496 0.008650735 0.007462958 0.004645124 0.005409974 -0.001917014 0.003682715 0.007880176 0.002912567 0.008210630 -0.003629240 -0.005185133 0.015381022 0.004913739 -0.003564455 0.007734965 0.002598183 -0.017930521 0.009468347 0.008827691 0.001752330 -0.019514619 -0.023810574 -0.004316953 0.002924427 -0.003973928 -0.000661489 0.005263410 0.005047244 0.005093739 -0.003261767 0.005185108 0.000975327 -0.006770667 -0.009862176 0.006892298 -0.007909310 -0.002548943 0.000263966 0.002376873 -0.007625362 -0.001032384 -0.000395020 0.002175516 0.000703249 -0.006615650 -0.008289858 -0.001875092 -0.004654519 0.010758920 0.000076225 -0.010839856 0.001214406 0.000815753 0.001923234 -0.002268493 -0.000571432 0.003847530 -0.004334322 -0.003018863 -0.000029984 0.001100680 -0.003595433 -0.001164966 0.003519329 -0.001625454 -0.005056498 -0.004610413 0.002595992 0.001429503 -0.007017354 -0.003947837 -0.006745409 0.009771455 -0.001520803 -0.006367783 -0.000399774 0.002930931 -0.004094247 0.000742842 0.013832542 -0.000221811 -0.000535744 -0.002524182 0.001667166 -0.002319972 0.001314306 0.000335544 0.002129420 0.000030441 -0.002077737 -0.003064461 0.003168157 -0.002754539 -0.000278954 0.000689316 0.002371437 -0.002161097 -0.000195232 0.004750555 0.004227151 0.000344488 -0.002885192 -0.003413732 -0.000468986 -0.002091103 0.004261392 0.000052721 -0.005125873 0.000806514 0.039481486 0.008434339 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1663.67206746802 -1663.67213598081 -0.000068512792 -1663.67213614222 -0.000000161409 -1663.67241672774 -0.000280585520 -1663.67241665384 0.000000073904 -1663.67241677948 -0.000000125639 -1663.67241849210 -0.000001712622 -1663.67241866977 -0.000000177669 -1663.67241867262 -0.000000002853 -1663.67241867346 -0.000000000840 -1663.67241867346 0.000000000000 -1663.67241867342 0.000000000034 -1663.67241867 12 1.657111954060e+03 -7.874224672385e+03 2.571246574695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.708057 -88.025592 -14.054459 -14.025610 -9.982244 -9.968799 -9.964027 -9.949300 -9.944330 -9.941790 -9.938971 -9.925553 -9.923023 -9.918068 -9.917498 -9.917239 -9.915494 -9.913135 -9.912421 -9.911415 -9.911056 -9.906656 -9.187079 -7.627532 -7.012674 -6.999287 -6.998810 -5.651003 -5.644565 -5.637945 -0.904729 -0.870949 -0.804258 -0.784739 -0.763014 -0.736507 -0.721147 -0.701184 -0.682664 -0.678650 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-0.00192 0.00775 -0.00069 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74383 1.22402 0.97465 1.01017 1.08660 0.92971 1.80267 1.79831 1.78656 0.22742 0.22798 0.22870 0.92061 0.86318 0.71590 0.96441 0.89228 0.66828 0.74103 1.22738 0.97736 1.00954 1.05670 0.89966 1.80694 1.79631 1.79283 0.21055 0.21267 0.21289 0.79612 0.65078 0.61392 0.89551 0.71424 0.44931 1.15917 0.83106 0.81081 0.75628 0.96874 1.10949 0.99342 0.10670 0.31141 0.12197 1.15923 0.83105 0.82731 0.67519 0.96725 1.10722 0.99023 0.01604 0.34301 0.09716 1.17431 0.81415 0.73138 0.64857 0.84780 0.89594 0.89504 0.10625 0.11773 0.15971 1.17430 0.81420 0.73166 0.64623 0.92921 0.87924 0.83274 0.16899 0.11530 0.10792 1.17429 0.81411 0.73290 0.65275 0.94133 0.88548 0.82024 0.15159 0.12669 0.10192 1.17428 0.81412 0.73102 0.65579 0.84797 0.90097 0.89967 0.08484 0.11997 0.16209 1.17437 0.81403 0.76335 0.29601 0.83801 0.81770 0.91925 -0.03102 0.08341 -0.21432 1.17461 0.81402 0.76697 0.57481 0.83675 0.74800 0.90252 0.11352 0.23447 0.08245 1.17424 0.81408 0.72167 0.69527 0.90734 0.88067 0.90247 0.24683 0.09180 0.16218 1.17448 0.81387 0.74252 0.70286 0.90565 0.86216 0.76591 0.14899 0.17223 0.00732 1.17435 0.81409 0.75039 0.53850 0.89029 0.82524 0.90971 0.11424 0.16626 0.15994 1.17443 0.81398 0.75686 0.39007 0.76741 0.88028 0.92277 0.20396 -0.12818 -0.26846 1.17439 0.81408 0.75505 0.51866 0.86373 0.81702 0.93311 0.10111 0.12830 0.11469 1.17441 0.81412 0.75428 0.53415 0.86085 0.81763 0.92777 0.07156 0.17794 0.10477 1.17439 0.81419 0.75331 0.53025 0.88576 0.83409 0.89179 0.17564 0.20582 -0.02040 1.17438 0.81403 0.75158 0.56377 0.75954 0.91406 0.94028 0.22687 0.03862 0.19389 1.17439 0.81406 0.75038 0.55604 0.77404 0.91749 0.92141 0.25445 0.11974 0.16164 1.17442 0.81414 0.75593 0.52694 0.75419 0.91765 0.93027 0.24038 0.03812 0.07045 1.17442 0.81415 0.75572 0.52284 0.75685 0.91030 0.93497 0.23635 0.01557 0.10247 1.17442 0.81417 0.75489 0.53758 0.76114 0.93215 0.90919 0.24493 0.14406 -0.02612 0.50994 0.25438 0.51102 0.24641 0.51065 0.27250 0.51301 0.24584 0.51047 0.24768 0.51544 0.23721 0.50111 0.24148 0.51107 0.25760 0.51042 0.26528 0.50527 0.21281 0.51693 0.23415 0.51171 0.23493 0.51539 0.25534 0.51479 0.24967 0.51171 0.22714 0.51633 0.25052 0.51582 0.25592 0.51598 0.25640 0.51567 0.25430 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 35 36 37 38 39 40 41 Cl S N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.065291 -0.063751 -0.169050 -0.013688 -0.390860 -0.399796 -0.401296 -0.390724 0.539218 -0.248107 -0.596557 -0.296009 -0.343017 0.486896 -0.220154 -0.237470 -0.244851 -0.377019 -0.443637 -0.222490 -0.223647 -0.246406 0.235683 0.242568 0.216847 0.241144 0.241849 0.247343 0.257416 0.231325 0.224299 0.281916 0.248924 0.253361 0.229278 0.235547 0.261149 0.233147 0.228263 0.227623 0.230027 0.00000 8.44388651e-01 -1.14981577e+00 5.64886981e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1462 -2.9225 1.4358 3.8999 -150.9276 -146.8106 -139.1129 5.3434 -15.0589 9.5961 -5.3106 -1.1936 6.5042 5.3434 -15.0589 9.5961 85.9949 -74.2380 -17.9195 26.6782 -88.8583 3.9719 4.5951 -32.9216 14.9045 -21.0697 -8500.7644 -2644.9487 -1765.4540 432.5764 62.2721 818.8101 341.7231 -18.8659 315.6530 -1720.3996 -1668.9488 -729.8821 175.2565 -76.6545 249.0163 0 -1663.6724187 4.266E-9 4.63E-5 -3.9482997,-0.8873818,4.8356814,3.9726572,-11.1959093,7.1344878 C01 [X(C18H19Cl1N2S1)] 0.8443887 -1.1498158 0.564887 @ 0.000010720 0.000048827 0.000089517 -0.000007910 -0.000010431 0.000033580 0.000092443 0.000161252 -0.000088899 -0.000083765 -0.000124490 0.000000528 -0.000107825 -0.000131889 0.000057678 -0.000000246 -0.000049100 0.000024438 0.000003122 0.000128260 -0.000026152 0.000026053 0.000053671 -0.000057210 -0.000081615 -0.000049919 0.000038518 0.000117067 0.000072001 0.000020052 -0.000060756 -0.000042212 0.000058421 0.000047536 -0.000107959 -0.000172042 0.000024750 0.000007390 -0.000013418 0.000005421 0.000029141 -0.000039389 -0.000022221 0.000051322 0.000104813 0.000014423 -0.000024543 0.000035362 -0.000021111 0.000004930 -0.000097054 -0.000005764 -0.000049699 0.000002391 -0.000002284 0.000006347 0.000004280 0.000002467 0.000032750 -0.000001391 -0.000008573 -0.000024234 -0.000010928 0.000011047 0.000005637 0.000019665 0.000012382 0.000021544 0.000000290 0.000009691 0.000026665 0.000019726 -0.000000637 0.000007239 -0.000016696 0.000018054 0.000015290 -0.000011251 0.000005898 -0.000000260 0.000015698 -0.000035625 -0.000042616 0.000004362 -0.000000706 -0.000017492 -0.000006960 0.000000692 -0.000004397 0.000016639 0.000024880 0.000013405 -0.000006777 0.000015150 0.000002873 0.000001464 0.000017574 -0.000015266 0.000007493 -0.000007773 -0.000010420 -0.000026260 0.000000495 0.000013062 0.000008887 -0.000005131 -0.000001211 0.000010588 -0.000004951 -0.000000964 0.000010950 -0.000004857 -0.000016662 -0.000013603 0.000003670 0.000008202 0.000009527 0.000001344 -0.000000861 -0.000009837 -0.000003128 0.000014817 0.000003001 311.72399999999976 AuxInfo=1/0/N:22,20,21,17,16,18,19,15,13,5,6,7,8,11,14,12,9,10,1,3,4,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,22.1/rA:41ClS1NNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s2s4;s10;s1s9;s9;s11;s12;s13;s15s16;s14;s14;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s13;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000256558 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H19ClN2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.72399999999976 0 1 AuxInfo=1/0/N:22,20,21,17,16,18,19,15,13,5,6,7,8,11,14,12,9,10,1,3,4,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,22.1/rA:41ClS1NNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s2s4;s10;s1s9;s9;s11;s12;s13;s15s16;s14;s14;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s13;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17732.inp" -scrdir="/scratch/" chk=000256558-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 000256558 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 35 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000414 0.000095 0.043536 0.013003 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.619425e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1982.1937761579 274 628 274 87 87 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 41 41 41 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 0 0 0 0 0 0 0 311.72399999999976 AuxInfo=1/0/N:22,20,21,17,16,18,19,15,13,5,6,7,8,11,14,12,9,10,1,3,4,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,22.1/rA:41ClS1NNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s2s4;s10;s1s9;s9;s11;s12;s13;s15s16;s14;s14;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s13;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.883159 0.000000 3.147110 5.229685 0.000000 5.181599 2.736112 2.879850 0.000000 3.266491 5.012157 1.484322 2.480319 0.000000 4.546315 4.216943 1.478765 2.488580 2.455741 0.000000 4.016514 4.145961 2.484311 1.485408 1.542871 2.909353 0.000000 5.110641 3.126576 2.472485 1.481782 2.893155 1.542706 2.458382 0.000000 2.840823 6.553730 1.418100 4.295373 2.506586 2.494014 3.779485 3.766091 0.000000 6.477089 1.726481 4.149664 1.373827 3.591026 3.570791 2.543776 2.503036 5.540948 0.000000 6.926633 2.807085 5.045145 2.488485 4.073671 4.797443 2.955329 3.885403 6.388099 1.532551 0.000000 1.836288 7.718192 2.495585 5.237842 3.176807 3.792956 4.394201 4.855734 1.427653 6.536321 7.215592 0.000000 4.135801 7.011616 2.483307 5.152403 3.632205 2.915039 4.924289 4.416588 1.428420 6.273153 7.236452 2.421107 0.000000 6.911179 3.789869 5.093412 3.214206 3.914665 5.050465 3.291557 4.577812 6.266371 2.576896 1.534100 7.060649 7.033423 0.000000 2.768071 9.010567 3.789315 6.606163 4.504065 4.952190 5.786832 6.140337 2.486750 7.889199 8.570236 1.405167 2.814787 8.321766 0.000000 4.631092 8.410782 3.778844 6.539262 4.843281 4.307850 6.204451 5.792446 2.481329 7.674533 8.594972 2.799522 1.409534 8.309991 2.436872 0.000000 4.099433 9.325138 4.298433 7.174282 5.204839 5.167224 6.576248 6.544212 2.880511 8.397265 9.196180 2.438822 2.449164 8.890790 1.413973 1.412412 0.000000 7.412866 3.820825 5.204194 3.694811 4.224025 4.971597 4.008790 4.782599 6.251751 3.055646 2.567445 7.212643 6.747522 1.418755 8.374372 7.987862 8.728086 0.000000 6.867932 5.148225 5.649828 4.164177 4.263631 5.937567 3.749132 5.574959 6.690682 3.782277 2.562553 7.241263 7.582399 1.417833 8.447708 8.757257 9.148622 2.441567 0.000000 7.837465 5.178474 5.840274 4.882444 4.812485 5.792613 4.940831 5.893418 6.658526 4.423547 3.867017 7.530509 7.041437 2.458067 8.548881 8.135509 8.829439 1.412678 2.818583 0.000000 7.327114 6.225969 6.244380 5.250387 4.851207 6.643993 4.736366 6.556474 7.075779 4.957041 3.867265 7.561137 7.848599 2.462192 8.623740 8.895422 9.248439 2.825292 1.414072 2.443396 0.000000 7.799228 6.242787 6.332536 5.554890 5.103082 6.581273 5.257962 6.697217 7.060641 5.220230 4.381563 7.700960 7.591709 2.847830 8.672519 8.593738 9.090491 2.453369 2.449527 1.414960 1.413599 0.000000 4.173457 4.873355 2.143512 2.763006 1.113957 2.745329 2.175489 3.313555 2.981870 3.552048 3.904961 3.809893 3.780358 3.395034 4.994765 4.982085 5.496405 3.407650 3.802512 3.825686 4.185520 4.197098 0.000000 2.547799 6.028615 2.127432 3.425838 1.100154 3.406357 2.168237 3.881016 2.659969 4.508842 4.756687 2.809921 3.924415 4.471602 4.070708 4.918103 4.983859 4.901207 4.482931 5.302102 4.921642 5.314383 1.794425 0.000000 5.300694 4.011916 2.161242 2.790811 2.780691 1.115100 3.359644 2.176157 2.985045 3.547243 4.709423 4.375652 3.065501 4.737343 5.432342 4.438759 5.464961 4.361409 5.716731 5.076981 6.283599 6.003671 2.603030 3.785652 0.000000 4.854840 4.868499 2.116207 3.427506 3.404101 1.103708 3.885884 2.162499 2.641053 4.477695 5.801938 3.905505 2.719584 6.132015 4.884303 3.982043 4.922234 6.002135 7.040359 6.801645 7.736929 7.630714 3.759317 4.227536 1.798802 0.000000 3.589061 4.746804 2.750662 2.118069 2.173315 3.305506 1.107401 2.719890 3.933561 3.240609 3.689810 4.307872 5.204990 4.247417 5.701740 6.410093 6.629810 5.079852 4.578838 6.026711 5.614250 6.264210 3.088149 2.478668 4.026692 4.082870 0.000000 4.567995 4.397859 3.426831 2.136247 2.167279 3.896329 1.097365 3.413045 4.623523 2.675123 2.464965 5.117889 5.768613 2.606535 6.472198 7.007626 7.316677 3.594855 2.784521 4.463884 3.845293 4.572612 2.470227 2.499824 4.162300 4.923174 1.797318 0.000000 6.191305 2.504493 3.434235 2.101122 3.880543 2.192593 3.395569 1.102996 4.635982 2.558822 4.083820 5.822485 5.047847 4.889154 7.045816 6.411194 7.306194 4.935458 6.060971 6.119417 7.062179 7.090419 4.108470 4.916895 2.474572 2.543614 3.714900 4.222159 0.000000 4.808258 3.862838 2.744769 2.111559 3.294210 2.175852 2.718049 1.106981 3.926697 3.202709 4.479124 4.793212 4.723715 5.323156 6.074090 6.010653 6.604453 5.720209 6.189253 6.843717 7.243809 7.535561 3.990800 4.091565 3.089438 2.461326 2.508541 3.724853 1.806249 0.000000 6.607656 3.601450 5.197726 2.745208 4.140634 5.172045 2.812917 4.179626 6.532262 2.186155 1.108076 7.175805 7.549134 2.174492 8.553253 8.876878 9.330056 3.464851 2.644658 4.628781 4.054589 4.869383 4.206594 4.637493 5.291431 6.161055 3.286916 2.145779 4.549319 4.528739 0.000000 8.007500 2.719518 6.039970 3.348509 5.146689 5.629382 4.015108 4.610603 7.398035 2.116304 1.102983 8.279219 8.174331 2.164635 9.633489 9.549932 10.216078 2.961033 3.165656 4.252676 4.400484 4.842826 4.927381 5.857390 5.470239 6.576542 4.679040 3.548802 4.581040 5.203348 1.774691 0.000000 5.014129 6.415091 2.708046 4.931328 3.841063 2.578182 5.004381 4.108542 2.178003 5.904766 6.967500 3.418494 1.094496 6.786626 3.908955 2.166445 3.434268 6.339548 7.506338 6.676951 7.796986 7.409581 3.796074 4.387072 2.430079 2.324898 5.424671 5.855706 4.533672 4.598831 7.423756 7.817297 0.000000 2.851495 9.881606 4.658186 7.370870 5.215098 5.906607 6.414388 6.987411 3.465539 8.669620 9.255826 2.163702 3.908670 9.003082 1.094208 3.436222 2.186380 9.158283 8.993545 9.299462 9.140041 9.290894 5.769859 4.603529 6.442786 5.864023 6.215647 7.021629 7.941506 6.823562 9.133964 10.339282 5.002966 0.000000 5.725966 8.897532 4.650533 7.272296 5.734518 4.934516 7.082893 6.448419 3.464132 8.326084 9.300916 3.894889 2.168763 8.983112 3.433588 1.095435 2.179169 8.517099 9.504332 8.604823 9.586272 9.149789 5.748694 5.898150 4.906517 4.500342 7.353602 7.889086 6.929644 6.738363 9.674380 10.204731 2.482873 4.349911 0.000000 4.942170 10.395307 5.392726 8.268412 6.271320 6.233204 7.653714 7.620738 3.974803 9.486703 10.273096 3.429573 3.445663 9.924578 2.176742 2.187333 1.094318 9.727858 10.139245 9.751378 10.164737 9.971276 6.530892 5.992057 6.496910 5.930035 7.687270 8.370713 8.359346 7.660956 10.403545 11.294864 4.342758 2.519104 2.526096 0.000000 7.737597 3.082368 5.182655 3.546441 4.473160 4.643335 4.235825 4.406283 6.265429 2.778470 2.760564 7.380749 6.614010 2.174910 8.542337 7.896072 8.778077 1.096701 3.433401 2.183074 3.921941 3.448566 3.700237 5.322712 3.931967 5.583458 5.285038 4.065052 4.334976 5.422807 3.815250 2.984107 6.052652 9.407581 8.338590 9.787300 0.000000 6.786702 5.544194 5.957564 4.380633 4.542316 6.351415 3.795221 5.836782 7.026888 4.075702 2.761425 7.431485 8.064178 2.180103 8.670041 9.233541 9.508914 3.437893 1.098045 3.916588 2.177313 3.441729 4.332338 4.622833 6.307174 7.436403 4.402331 2.714976 6.392656 6.277727 2.387608 3.345191 8.085560 9.120696 10.058008 10.502970 4.341253 0.000000 8.445856 5.584019 6.267777 5.536115 5.424007 6.099090 5.722068 6.359149 6.965255 5.087156 4.741270 7.920507 7.131211 3.447922 8.839496 8.152973 8.950670 2.175297 3.914638 1.096076 3.437619 2.179564 4.361740 5.963775 5.233805 7.020360 6.826327 5.381542 6.480380 7.378489 5.595205 5.046615 6.658988 9.646474 8.489923 9.823032 2.510702 5.012629 0.000000 7.582747 7.238772 6.922252 6.102300 5.481098 7.481990 5.401762 7.420867 7.658291 5.894819 4.739390 7.968151 8.495547 3.451605 8.963994 9.456659 9.670510 3.921237 2.177941 3.438942 1.095964 2.180162 4.911189 5.348196 7.192551 8.568021 6.164788 4.447827 8.003045 8.025235 4.734054 5.265700 8.551308 9.367531 10.186931 10.538619 5.017866 2.502459 4.346623 0.000000 8.377660 7.263413 7.062026 6.563223 5.872780 7.381382 6.199952 7.639878 7.632170 6.284953 5.477249 8.201785 8.068328 3.943558 9.046252 8.945443 9.399200 3.446580 3.443686 2.183161 2.181327 1.095728 4.927641 5.978543 6.752496 8.395475 7.191913 5.537592 8.046028 8.488398 5.944574 5.915518 7.913559 9.626923 9.444726 10.203470 4.354870 4.347423 2.514102 2.514693 0.000000 C18H19ClN2S 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 0 0 0 0 0 0 0 311.72399999999976 AuxInfo=1/0/N:22,20,21,17,16,18,19,15,13,5,6,7,8,11,14,12,9,10,1,3,4,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,22.1/rA:41ClS1NNCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s2s4;s10;s1s9;s9;s11;s12;s13;s15s16;s14;s14;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s13;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3491861 0.1348968 0.1201607 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= 15931 NPrTT= 79123 LenC2= 13680 LenP2D= 42338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 7.23D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 263 263 263 263 263 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1663.38009421064 -1663.45277687163 -0.072682660984 -1663.60953540663 -0.156758535006 -1663.61010438736 -0.000568980724 -1663.66762241974 -0.057518032383 -1663.67158764373 -0.003965223994 -1663.67240025634 -0.000812612610 -1663.67244458832 -0.000044331980 -1663.67245079780 -0.000006209474 -1663.67240401211 0.000046785690 -1663.67240480033 -0.000000788222 -1663.67240461955 0.000000180783 -1663.67240538517 -0.000000765627 -1663.67240546313 -0.000000077960 -1663.67240547107 -0.000000007935 -1663.67240547153 -0.000000000465 -1663.67240547148 0.000000000054 -1663.67240547147 0.000000000007 -1663.67240547 18 1.657111779025e+03 -7.874224089980e+03 2.571246129326e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367550. IVT= 247600 IEndB= 247600 NGot= 939524096 MDV= 229554847 LenX= 229554847 LenY= 229479330 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= 37675 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720132172. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 4.50D+02 8.16D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 1.20D+02 2.56D+00. 123 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 4.55D-01 6.18D-02. 123 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 2.10D-04 1.13D-03. 89 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 4.03D-08 1.97D-05. 5 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 4.37D-12 1.79D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 1.40D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 589 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.293 29.843 216.477 11.280 -17.668 214.028 421.123 93.682 407.150 3.721 -73.573 463.129 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4607.800S 2018-02-24T00:15:45.000+01:00 -100.70806 -88.02560 -14.05448 -14.02562 -9.98226 -9.96881 -9.96404 -9.94930 -9.94434 -9.94179 -9.93897 -9.92555 -9.92303 -9.91808 -9.91751 -9.91724 -9.91550 -9.91312 -9.91241 -9.91141 -9.91104 -9.90665 -9.18708 -7.62754 -7.01268 -6.99929 -6.99882 -5.65101 -5.64457 -5.63795 -0.90473 -0.87096 -0.80426 -0.78473 -0.76302 -0.73651 -0.72115 -0.70118 -0.68267 -0.67865 -0.67204 -0.63483 -0.62794 -0.60191 -0.57658 -0.55335 -0.55165 -0.54155 -0.53365 -0.50720 -0.47734 -0.46714 -0.44945 -0.44397 -0.44020 -0.43292 -0.42757 -0.42177 -0.41330 -0.40572 -0.39675 -0.38970 -0.38779 -0.37976 -0.37772 -0.37102 -0.36452 -0.34924 -0.34462 -0.34166 -0.33559 -0.32950 -0.32094 -0.32058 -0.31483 -0.30760 -0.29627 -0.29177 -0.28405 -0.27136 -0.25527 -0.23193 -0.22851 -0.22499 -0.19365 -0.18071 -0.16695 -0.06103 -0.05084 -0.04528 -0.04474 -0.04232 -0.02242 0.06327 0.06512 0.07073 0.07822 0.08067 0.08765 0.09349 0.09474 0.10089 0.10604 0.11950 0.12190 0.12532 0.12855 0.13194 0.13637 0.14073 0.14278 0.14944 0.15406 0.15544 0.15772 0.16494 0.16967 0.17422 0.17824 0.18571 0.18806 0.19997 0.20596 0.21404 0.21916 0.22124 0.22787 0.23608 0.24765 0.24983 0.25732 0.26242 0.26762 0.27136 0.28195 0.28490 0.29056 0.30105 0.30900 0.31387 0.32127 0.32554 0.33020 0.33602 0.34338 0.34584 0.34963 0.35869 0.35996 0.36199 0.36632 0.36908 0.37642 0.38174 0.38262 0.38735 0.39498 0.39861 0.40133 0.41216 0.41600 0.41625 0.42534 0.42869 0.43509 0.44446 0.44903 0.45322 0.45923 0.46706 0.48018 0.49266 0.49656 0.50377 0.50526 0.52788 0.53197 0.53838 0.54960 0.56883 0.58065 0.59242 0.59507 0.60690 0.61045 0.61681 0.62706 0.62883 0.64174 0.65462 0.65823 0.66802 0.67956 0.69467 0.70842 0.72851 0.73701 0.74677 0.75335 0.77499 0.79695 0.83434 0.85752 0.87805 0.88992 0.89505 0.89955 0.91057 0.92219 0.93934 0.95854 0.96445 0.98166 0.98577 0.99393 0.99870 1.00960 1.02227 1.02787 1.05037 1.07727 1.07893 1.09302 1.10836 1.13508 1.14505 1.15029 1.16136 1.16496 1.17676 1.18066 1.20879 1.22589 1.25918 1.28183 1.29447 1.30881 1.34621 1.39148 1.45334 1.46335 1.49931 1.52147 1.56215 5.16620 5.19993 5.21980 5.88607 5.90858 5.94386 7.43259 8.83188 22.27558 22.30075 22.47914 22.50948 22.52978 22.53715 22.55287 22.56487 22.57179 22.61063 22.63425 22.64140 22.65667 22.66451 22.67181 22.67798 22.76350 22.77143 31.48791 31.56466 191.67030 217.73579 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 35 36 37 38 39 40 41 Cl S N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.065253 -0.063749 -0.168744 -0.013448 -0.391249 -0.399777 -0.401100 -0.391120 0.538934 -0.248208 -0.596672 -0.296056 -0.342893 0.487081 -0.220108 -0.237458 -0.244810 -0.377189 -0.443671 -0.222512 -0.223622 -0.246408 0.235745 0.242650 0.216865 0.241159 0.241793 0.247296 0.257533 0.231387 0.224311 0.281916 0.248905 0.253355 0.229294 0.235526 0.261215 0.233176 0.228271 0.227611 0.230023 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 20 21 22 Cl S N N C C C C C C C C C C C C C C C C C C -0.065253 -0.063749 -0.168744 -0.013448 0.087147 0.058247 0.087990 0.097800 0.538934 -0.248208 -0.090445 -0.296056 -0.093988 0.487081 0.033247 -0.008164 -0.009284 -0.115974 -0.210495 0.005759 0.003989 -0.016384 0.00000 1.06207546e+00 1.10386504e+00 8.76683555e-02 2.61293265e+02 2.98430488e+01 2.16476573e+02 1.12798733e+01 -1.76678532e+01 2.14028472e+02 -4.9502 -0.0018 0.0005 0.0009 7.7158 12.2009 18.2469 26.6106 32.2567 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0055 26.5625 31.7699 38.1115 66.2195 77.8562 80.5521 113.0930 147.7321 194.7977 212.5353 221.3676 241.0173 259.5453 303.5239 312.1444 316.7206 368.1297 398.1158 403.9144 412.2356 439.5506 446.3533 452.0189 469.0809 487.6108 497.6073 539.1669 550.2717 601.4523 616.8713 635.2864 654.7863 689.8680 709.5023 711.9369 728.4698 753.5337 755.4368 804.7184 829.7723 839.1568 847.7133 860.9465 907.4480 925.3945 930.3291 953.0321 965.3673 973.4238 982.6139 989.4937 1000.5508 1007.1285 1026.0529 1027.9814 1039.7656 1044.8058 1057.6597 1077.0227 1095.2946 1112.2137 1120.6600 1145.8753 1169.4040 1172.7130 1176.1710 1189.6282 1197.6083 1201.8057 1219.7621 1232.7694 1260.3727 1268.0894 1280.0418 1293.8618 1331.7681 1335.0483 1342.2628 1352.0319 1360.8480 1367.0642 1376.7470 1379.7999 1428.4734 1439.4539 1443.5950 1453.0897 1461.2902 1464.9821 1466.2811 1479.8136 1481.1177 1485.0336 1561.3390 1591.6685 1606.0851 1611.1559 2906.5035 2924.6797 2987.6781 2991.7219 2999.3739 3060.7364 3064.4222 3071.7046 3096.9868 3108.7295 3120.5947 3132.5140 3133.2282 3134.9053 3143.8640 3150.9015 3160.2072 3162.3359 3175.2667 5.6054 5.0471 5.7086 6.9025 6.1160 5.2972 4.8361 4.6432 4.1712 4.8388 5.6449 5.7631 4.5486 4.9845 4.0546 2.6573 2.7365 4.1752 3.2722 2.8176 2.1777 3.0992 3.5220 4.6221 3.1965 3.9706 3.6277 5.1058 3.7209 5.0565 5.2884 3.5951 4.0885 3.9384 1.8183 3.5565 4.3954 1.3804 1.7831 3.8322 2.9757 1.5474 1.4465 1.2454 1.9892 2.0307 1.3991 2.3382 2.1946 1.3271 1.3772 6.0691 1.3344 5.3647 2.3410 2.6074 2.1218 1.9532 2.0097 1.7608 2.0671 3.6810 1.9211 2.4617 1.2943 1.0624 1.2845 1.1237 2.3901 1.1923 2.2034 1.4848 1.5856 1.4259 1.4014 1.4596 1.2917 1.2700 1.4792 1.6354 1.4822 3.1215 1.5918 7.4727 2.4508 2.1583 1.5349 1.1152 1.1038 1.1667 1.1728 2.0069 2.2970 1.8411 5.9749 6.0761 6.8626 5.9833 1.0694 1.0714 1.0652 1.0616 1.0685 1.0912 1.0949 1.1027 1.0910 1.0880 1.0868 1.0917 1.0925 1.0856 1.0957 1.0892 1.0945 1.1013 1.1006 0.0011 0.0021 0.0034 0.0059 0.0158 0.0189 0.0185 0.0350 0.0536 0.1082 0.1502 0.1664 0.1557 0.1978 0.2201 0.1525 0.1617 0.3334 0.3056 0.2708 0.2180 0.3528 0.4134 0.5564 0.4144 0.5562 0.5292 0.8745 0.6638 1.0777 1.1857 0.8549 1.0328 1.1043 0.5393 1.0621 1.3743 0.4618 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