Gaussian 09 GINC-KIMIK2025 CBGUSER 000295220 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 313.0713999999998 0 1 AuxInfo=1/0/N:21,18,19,15,16,17,12,9,10,20,13,14,7,8,11,2,1,6,5,4,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClClOOO1NC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s7;s3;s5s6s10;s8;s1s9;s3;s12s13;s14;s14;s16;s17;s2s18s19;s4;s6;s9;s10;s10;s12;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25395.inp" -scrdir="/scratch/" chk=000295220.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 000295220 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 6 6 6 7 7 8 9 9 10 10 10 12 12 13 14 14 15 16 16 17 17 18 18 19 19 21 21 21 13 20 10 14 8 21 11 7 11 22 8 9 12 13 23 11 24 25 15 26 15 16 17 27 18 28 19 29 20 30 20 31 32 33 34 1.7244 1.7232 1.4396 1.3883 1.3815 1.4483 1.2167 1.4269 1.3947 1.0332 1.4339 1.396 1.3915 1.4019 1.1 1.5326 1.1062 1.1116 1.4035 1.087 1.3902 1.3985 1.4096 1.0899 1.3991 1.0881 1.3909 1.0886 1.3957 1.0917 1.4022 1.0912 1.094 1.0984 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 7 7 11 6 6 8 4 4 7 7 7 13 3 3 3 11 11 24 5 5 6 8 8 15 1 1 9 3 3 16 12 12 13 14 14 18 14 14 19 16 16 20 17 17 20 2 2 18 4 4 4 32 32 33 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 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 21 21 21 14 21 11 22 22 8 9 9 7 12 12 13 23 23 11 24 25 24 25 25 6 10 10 15 26 26 9 15 15 16 17 17 13 27 27 18 28 28 19 29 29 20 30 30 20 31 31 18 19 19 32 33 34 33 34 34 118.3352 117.698 125.2343 115.8218 118.8609 117.7519 123.5931 118.6541 112.8557 125.7963 121.3472 118.9355 120.6605 120.4039 112.7243 111.4911 101.832 110.7423 110.5854 109.1 124.5491 120.7416 114.6889 119.4135 121.2708 119.3157 118.3727 119.0311 122.5961 125.4037 112.1239 122.4624 119.0536 120.0736 120.8728 118.3953 121.9318 119.6709 118.5907 119.757 121.6521 119.3376 120.1199 120.5423 119.129 120.5426 120.3282 119.1077 118.8074 122.0849 110.2296 101.5688 110.3371 111.0616 112.1347 111.0305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 10 10 21 21 8 8 8 11 11 22 22 7 7 22 22 6 6 9 9 6 6 8 8 4 4 7 7 7 7 23 23 3 3 24 24 25 25 8 8 26 26 1 1 9 9 3 3 17 17 3 3 16 16 14 14 28 28 14 14 29 29 16 16 30 30 17 17 31 31 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 10 10 14 14 8 8 21 21 21 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 11 24 25 16 17 7 12 32 33 34 8 9 8 9 5 10 5 10 4 12 4 12 13 23 13 23 15 26 15 26 1 15 1 15 5 6 5 6 5 6 13 27 13 27 12 27 12 27 18 28 18 28 19 29 19 29 20 30 20 30 20 31 20 31 2 19 2 19 2 18 2 18 80.0141 -45.265 -161.4828 -9.9144 171.2213 -176.9922 3.3368 -63.5491 178.6516 60.8422 176.9403 -3.41 0.3053 179.955 1.868 -179.7693 178.4093 -3.228 0.0376 179.7251 -179.63 0.0576 -179.7052 0.4085 -0.0584 -179.9447 179.6284 -0.3398 -0.0167 -179.9848 -179.9693 0.0209 -0.0827 179.9075 -158.5353 23.0336 -32.8506 148.7184 88.2138 -90.2172 -0.0222 179.9865 179.9466 -0.0447 -179.9893 0.0019 0.0205 -179.9882 -178.7677 0.7203 -0.0147 179.4733 178.8437 -1.3462 -0.0592 179.751 0.0516 179.892 -179.4483 0.392 0.094 179.9383 -179.7124 0.1318 179.9634 -0.0156 0.1237 -179.8553 179.9618 -0.0591 0.1172 -179.9037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64739 LenC2= 10813 LenP2D= 33830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.17D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00765 0.01066 0.01331 0.01538 0.01739 0.01757 0.01847 0.01931 0.01966 0.02010 0.02018 0.02081 0.02091 0.02094 0.02099 0.02103 0.02114 0.02116 0.02123 0.02130 0.02133 0.02155 0.02156 0.02170 0.02440 0.03453 0.05753 0.07400 0.10002 0.10612 0.11796 0.14501 0.15018 0.15542 0.15986 0.16000 0.16000 0.16001 0.16003 0.16007 0.16015 0.16100 0.16516 0.17724 0.22043 0.22310 0.22409 0.23073 0.23304 0.23754 0.24593 0.24650 0.24920 0.25000 0.25000 0.25255 0.25953 0.26600 0.28325 0.29650 0.31613 0.32572 0.33174 0.33228 0.33446 0.33882 0.34353 0.34446 0.34643 0.34726 0.34868 0.35038 0.35104 0.35286 0.35835 0.38808 0.39765 0.40472 0.41468 0.41820 0.42187 0.42342 0.43735 0.44789 0.45144 0.45855 0.45890 0.46103 0.46368 0.47618 0.48528 0.49642 0.51288 0.53252 0.88242 RFO step: Lambda=-2.72538698D-08. 1 2 0.00061615 0.00000018 0.00000007 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.44830 3.44758 2.77707 2.67506 2.65734 2.76789 2.39521 2.67495 2.60950 1.94444 2.70382 2.67317 2.66027 2.66080 2.06210 2.91504 2.08764 2.08558 2.67615 2.06607 2.65408 2.67494 2.67446 2.06547 2.67329 2.06696 2.66221 2.06702 2.65691 2.06679 2.66564 2.06672 2.09125 2.07762 2.09100 2.05747 2.05770 2.23420 2.00993 2.03881 2.02744 2.16719 2.08855 1.99008 2.18852 2.10459 2.06636 2.08672 2.13011 1.99137 1.95411 1.82681 1.89588 1.89674 1.89528 2.19900 2.09411 1.98923 2.09246 2.11042 2.08031 2.06634 2.07423 2.14261 2.17201 2.00513 2.10602 2.07180 2.10372 2.10767 2.08293 2.12614 2.07402 2.09360 2.07796 2.11160 2.08444 2.09562 2.10310 2.07681 2.10283 2.10352 2.08189 2.07875 2.12255 1.93682 1.83725 1.93602 1.91691 1.91862 1.91674 1.44086 -0.72145 -2.77126 -0.17567 2.97322 -3.11668 0.02544 -1.08526 3.12508 1.05286 3.10977 -0.03249 -0.00729 3.13364 0.02068 3.11793 3.13739 -0.04855 0.00030 3.14140 -3.14066 0.00044 -3.14151 0.00097 -0.00060 -3.14131 3.14120 -0.00098 0.00016 3.14116 3.14108 0.00018 -0.00142 3.14086 -2.83865 0.34437 -0.64532 2.53770 1.41369 -1.68648 -0.00058 3.14078 -3.14159 -0.00024 -3.14048 0.00135 0.00042 -3.14094 -3.13761 -0.01128 -0.00372 3.12261 3.13458 -0.01450 -0.00002 3.13410 0.00403 3.13902 -3.12275 0.01223 0.00337 3.13784 -3.13059 0.00388 3.14002 -0.00067 0.00506 -3.13563 3.13944 -0.00306 0.00497 -3.13753 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00006 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00008 0.00000 0.00004 0.00004 0.00001 0.00007 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00004 0.00002 -0.00006 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00002 0.00000 0.00000 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00003 0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00005 0.00003 0.00001 -0.00004 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00004 0.00001 -0.00021 -0.00016 -0.00023 0.00008 0.00009 0.00002 0.00006 -0.00004 -0.00006 -0.00009 -0.00003 -0.00002 0.00006 0.00007 0.00002 -0.00001 -0.00006 -0.00010 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00022 0.00025 0.00018 0.00022 0.00022 0.00026 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00005 0.00001 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00015 -0.00015 -0.00002 -0.00002 -0.00005 -0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00004 -0.00004 0.00005 0.00001 0.00009 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00002 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-0.00004 -0.00006 0.00001 -0.00001 0.00005 0.00003 0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00003 0.00003 0.00000 0.00000 -0.00002 -0.00007 -0.00007 -0.00002 0.00002 -0.00001 -0.00001 0.00008 -0.00004 -0.00003 0.00003 -0.00002 -0.00005 -0.00003 0.00003 0.00002 0.00013 -0.00004 -0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00005 0.00001 -0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00013 0.00005 0.00010 -0.00015 0.00005 -0.00005 -0.00001 -0.00003 0.00004 -0.00001 0.00005 0.00002 -0.00007 -0.00014 0.00007 0.00003 -0.00005 0.00000 0.00010 0.00001 0.00004 -0.00005 0.00001 0.00003 -0.00005 -0.00002 0.00008 -0.00006 0.00002 0.00003 -0.00006 0.00002 -0.00005 0.00003 0.00002 0.00006 -0.00008 0.00003 0.00006 -0.00009 0.00004 -0.00006 0.00002 0.00003 -0.00003 -0.00001 0.00005 0.00001 -0.00007 0.00001 -0.00007 0.00002 0.00003 -0.00003 0.00004 -0.00023 -0.00011 -0.00028 -0.00057 -0.00051 0.00012 0.00010 -0.00010 -0.00010 -0.00012 -0.00016 -0.00023 0.00017 0.00009 0.00014 0.00016 -0.00019 -0.00016 -0.00011 -0.00009 -0.00004 -0.00002 0.00011 0.00017 0.00003 0.00009 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00007 -0.00009 0.00071 0.00069 0.00066 0.00065 0.00076 0.00074 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00003 0.00001 -0.00004 -0.00006 -0.00010 0.00002 -0.00001 0.00008 0.00005 0.00000 -0.00001 0.00005 0.00003 -0.00005 -0.00003 -0.00002 0.00000 -0.00001 0.00003 0.00001 0.00004 0.00003 -0.00001 0.00001 -0.00003 3.44823 3.44752 2.77705 2.67507 2.65733 2.76788 2.39530 2.67492 2.60948 1.94447 2.70380 2.67312 2.66025 2.66083 2.06212 2.91517 2.08759 2.08558 2.67614 2.06607 2.65406 2.67499 2.67441 2.06547 2.67324 2.06696 2.66220 2.06702 2.65692 2.06680 2.66562 2.06672 2.09125 2.07761 2.09100 2.05750 2.05757 2.23425 2.01003 2.03866 2.02750 2.16715 2.08854 1.99005 2.18856 2.10458 2.06641 2.08674 2.13004 1.99123 1.95419 1.82684 1.89583 1.89674 1.89538 2.19901 2.09415 1.98918 2.09248 2.11045 2.08026 2.06633 2.07431 2.14255 2.17203 2.00517 2.10596 2.07182 2.10367 2.10770 2.08295 2.12620 2.07394 2.09363 2.07802 2.11151 2.08448 2.09556 2.10312 2.07684 2.10281 2.10351 2.08194 2.07876 2.12248 1.93682 1.83718 1.93604 1.91695 1.91859 1.91678 1.44063 -0.72156 -2.77154 -0.17625 2.97271 -3.11656 0.02553 -1.08536 3.12498 1.05274 3.10961 -0.03272 -0.00712 3.13373 0.02082 3.11809 3.13720 -0.04872 0.00019 3.14131 -3.14070 0.00042 -3.14140 0.00114 -0.00057 -3.14122 3.14122 -0.00097 0.00016 3.14115 3.14107 0.00015 -0.00149 3.14077 -2.83794 0.34506 -0.64466 2.53834 1.41445 -1.68574 -0.00057 3.14076 -3.14157 -0.00024 -3.14050 0.00136 0.00042 -3.14091 -3.13760 -0.01132 -0.00378 3.12250 3.13460 -0.01450 0.00006 3.13415 0.00404 3.13901 -3.12270 0.01227 0.00332 3.13782 -3.13061 0.00388 3.14001 -0.00064 0.00507 -3.13558 3.13947 -0.00307 0.00498 -3.13755 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000009 0.001877 0.000616 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.784844e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 4 4 5 6 6 6 7 7 8 9 9 10 10 10 12 12 13 14 14 15 16 16 17 17 18 18 19 19 21 21 21 13 20 10 14 8 21 11 7 11 22 8 9 12 13 23 11 24 25 15 26 15 16 17 27 18 28 19 29 20 30 20 31 32 33 34 1.8248 1.8244 1.4696 1.4156 1.4062 1.4647 1.2675 1.4155 1.3809 1.029 1.4308 1.4146 1.4078 1.408 1.0912 1.5426 1.1047 1.1036 1.4162 1.0933 1.4045 1.4155 1.4153 1.093 1.4146 1.0938 1.4088 1.0938 1.406 1.0937 1.4106 1.0937 1.1066 1.0994 1.1065 -DE/DX = 0.0|-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 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 10 8 7 7 11 6 6 8 4 4 7 7 7 13 3 3 3 11 11 24 5 5 6 8 8 15 1 1 9 3 3 16 12 12 13 14 14 18 14 14 19 16 16 20 17 17 20 2 2 18 4 4 4 32 32 33 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 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 21 21 21 14 21 11 22 22 8 9 9 7 12 12 13 23 23 11 24 25 24 25 25 6 10 10 15 26 26 9 15 15 16 17 17 13 27 27 18 28 28 19 29 29 20 30 30 20 31 31 18 19 19 32 33 34 33 34 34 117.8841 117.8976 128.0104 115.1604 116.8154 116.164 124.1711 119.6649 114.0231 125.3929 120.584 118.3936 119.56 122.0464 114.0972 111.9624 104.6688 108.6257 108.6749 108.5914 125.9937 119.9835 113.9747 119.8893 120.9179 119.1928 118.3928 118.8445 122.7627 124.4469 114.8857 120.666 118.7055 120.5341 120.7604 119.3432 121.8187 118.8324 119.9545 119.0582 120.9859 119.4299 120.0701 120.499 118.9925 120.4834 120.5228 119.2833 119.1035 121.6132 110.9714 105.2668 110.9258 109.8311 109.9291 109.8209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 10 10 21 21 8 8 8 11 11 22 22 7 7 22 22 6 6 9 9 6 6 8 8 4 4 7 7 7 7 23 23 3 3 24 24 25 25 8 8 26 26 1 1 9 9 3 3 17 17 3 3 16 16 14 14 28 28 14 14 29 29 16 16 30 30 17 17 31 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 10 10 14 14 8 8 21 21 21 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 11 24 25 16 17 7 12 32 33 34 8 9 8 9 5 10 5 10 4 12 4 12 13 23 13 23 15 26 15 26 1 15 1 15 5 6 5 6 5 6 13 27 13 27 12 27 12 27 18 28 18 28 19 29 19 29 20 30 20 30 20 31 20 31 2 19 2 19 2 18 2 82.5553 -41.3358 -158.7814 -10.0654 170.353 -178.5725 1.4573 -62.1809 179.0537 60.3243 178.1767 -1.8614 -0.4174 179.5445 1.1851 178.644 179.7592 -2.7819 0.0172 179.989 -179.9465 0.0253 -179.995 0.0555 -0.0343 -179.9839 179.9774 -0.0563 0.009 179.9754 179.9703 0.01 -0.0814 179.9583 -162.6424 19.7311 -36.9743 145.3993 80.9985 -96.628 -0.033 179.9532 -179.9999 -0.0137 -179.9363 0.0775 0.0238 -179.9624 -179.7719 -0.6466 -0.2131 178.9122 179.598 -0.8307 -0.0009 179.5704 0.2311 179.8526 -178.9205 0.701 0.1932 179.7852 -179.3697 0.2223 179.9099 -0.0382 0.29 -179.6581 179.8765 -0.1753 0.2846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 313.0713999999998 AuxInfo=1/0/N:21,18,19,15,16,17,12,9,10,20,13,14,7,8,11,2,1,6,5,4,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClClOOO1NC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s7;s3;s5s6s10;s8;s1s9;s3;s12s13;s14;s14;s16;s17;s2s18s19;s4;s6;s9;s10;s10;s12;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.631459 0.000000 7.776071 5.852067 0.000000 5.861232 7.392232 4.308587 0.000000 4.927026 7.819903 3.576180 4.886825 0.000000 5.177153 7.072496 2.721731 2.634950 2.313063 0.000000 3.986589 7.761270 4.117889 2.345948 2.912707 1.426882 0.000000 4.486389 7.935397 4.820729 1.381477 4.329370 2.449000 1.433930 0.000000 2.690061 8.575522 5.126294 3.634424 2.816351 2.487739 1.395955 2.434041 0.000000 7.041247 6.755047 1.439605 4.760099 2.394931 2.465732 3.835613 4.892408 4.521341 0.000000 5.511400 7.151012 2.475085 4.020481 1.216697 1.394706 2.505482 3.768380 3.004762 1.532628 0.000000 3.992277 8.867389 6.200854 2.468483 5.309028 3.738033 2.463401 1.391478 2.827434 6.203294 4.960852 0.000000 1.724369 9.434672 6.432836 4.137653 4.168139 3.746400 2.409943 2.762022 1.401932 5.911369 4.402684 2.407851 0.000000 8.099655 4.471275 1.388313 4.599197 4.158080 3.326764 4.547954 5.136515 5.533920 2.428392 3.183052 6.452430 6.764093 0.000000 2.689412 9.585660 6.906153 3.719576 5.245386 4.251683 2.826719 2.413358 2.449102 6.640941 5.221818 1.403515 1.390237 7.176406 0.000000 7.690727 3.993780 2.476493 5.116196 3.928746 3.614373 4.625269 5.360048 5.347789 2.892088 3.275130 6.549255 6.532929 1.398541 7.071445 0.000000 9.185395 3.986390 2.321281 4.914257 5.508629 4.331575 5.464107 5.745542 6.600492 3.654300 4.456245 7.034211 7.736599 1.409582 7.946337 2.461519 0.000000 8.462979 2.693933 3.715751 5.849661 5.173252 4.778377 5.599922 6.144782 6.295562 4.286333 4.598399 7.215050 7.336877 2.403025 7.761886 1.399125 2.820790 0.000000 9.830254 2.695235 3.610583 5.670841 6.444917 5.333992 6.302531 6.477935 7.379617 4.826214 5.493445 7.651865 8.416988 2.407914 8.558610 2.826164 1.390912 2.448071 0.000000 9.487209 1.723222 4.129857 6.083083 6.285355 5.501892 6.344744 6.643373 7.229097 5.057654 5.531262 7.722431 8.221921 2.748053 8.460627 2.412245 2.408221 1.395670 1.402191 0.000000 6.752893 7.837601 5.467999 1.448344 6.330457 4.079194 3.687190 2.422028 4.851094 6.101933 5.458093 2.873538 5.056655 5.628989 4.275239 6.198448 5.641322 6.729029 6.219128 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74381 1.22406 0.97428 1.00994 1.08618 0.92462 1.79943 1.80043 1.78926 0.22734 0.22765 0.22789 0.88416 0.89251 0.75773 0.87232 0.91693 0.65707 0.74381 1.22406 0.97421 1.01016 1.08570 0.92516 1.79824 1.79068 1.80022 0.22776 0.22783 0.22723 0.86545 0.77522 0.89470 0.86923 0.68511 0.88806 1.13226 0.85940 0.93828 0.90703 1.24218 1.14614 1.06943 0.42671 0.31718 0.23975 1.13224 0.85946 0.93697 0.89482 1.20991 1.27658 0.97358 0.41096 0.45622 0.14686 1.13242 0.85925 0.96999 0.84115 1.26098 1.06344 1.09309 0.40734 0.36459 0.22424 1.15912 0.83112 0.82106 0.75620 0.99762 1.11048 1.01317 0.19886 0.40483 0.16635 1.17431 0.81402 0.76099 0.30967 0.81662 0.83468 0.94470 -0.02188 0.14341 -0.11734 1.17435 0.81390 0.77080 0.29555 0.90104 0.85142 0.81505 0.08515 0.17318 -0.04260 1.17430 0.81400 0.74709 0.54589 0.88432 0.80733 0.95518 -0.00953 0.15209 0.17951 1.17436 0.81402 0.74494 0.67535 0.90874 0.97110 0.73628 0.13593 0.22277 0.08110 1.17446 0.81407 0.79074 0.24887 0.87605 0.78624 0.85526 0.07768 0.13049 0.08142 1.17427 0.81413 0.74721 0.50698 0.88633 0.83223 0.94228 0.06576 0.21592 0.12330 1.17433 0.81394 0.74676 0.64650 0.90873 0.85751 0.84267 0.03990 0.19373 -0.04204 1.17442 0.81404 0.77851 0.27179 0.81321 0.81491 0.92502 0.14599 -0.04068 -0.08470 1.17433 0.81407 0.74869 0.52569 0.91354 0.82313 0.89892 0.17061 0.21237 -0.02865 1.17428 0.81413 0.74973 0.50359 0.83880 0.89141 0.92681 0.20193 0.02932 0.19224 1.17433 0.81409 0.75172 0.53737 0.81438 0.93138 0.89353 0.18592 0.16325 0.11426 1.17436 0.81406 0.75177 0.52646 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AuxInfo=1/0/N:21,18,19,15,16,17,12,9,10,20,13,14,7,8,11,2,1,6,5,4,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClClOOO1NC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s7;s3;s5s6s10;s8;s1s9;s3;s12s13;s14;s14;s16;s17;s2s18s19;s4;s6;s9;s10;s10;s12;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.049303 0.000000 7.954137 6.035099 0.000000 6.017918 7.504800 4.154092 0.000000 5.142616 8.102957 3.677299 4.952439 0.000000 5.285280 7.292447 2.741347 2.627476 2.360220 0.000000 4.100449 8.005427 4.118993 2.379664 2.998901 1.415524 0.000000 4.617043 8.119579 4.731273 1.406206 4.402427 2.415991 1.430802 0.000000 2.784926 8.875625 5.193970 3.691395 2.939914 2.500815 1.414581 2.460017 0.000000 7.216580 6.920011 1.469562 4.656169 2.437270 2.453052 3.829414 4.826446 4.579336 0.000000 5.674916 7.372883 2.527891 3.987716 1.267492 1.380890 2.513557 3.743962 3.061731 1.542572 0.000000 4.106036 9.069733 6.134182 2.500456 5.412375 3.720489 2.465491 1.407757 2.847236 6.167807 4.964406 0.000000 1.824762 9.735146 6.480676 4.193803 4.306267 3.754582 2.424435 2.792283 1.408035 5.965760 4.461814 2.426662 0.000000 8.342089 4.623544 1.415579 4.470007 4.312434 3.382827 4.599811 5.091574 5.658782 2.471701 3.273725 6.431510 6.871649 0.000000 2.788390 9.847133 6.903786 3.769505 5.380957 4.254071 2.841461 2.444220 2.468902 6.661139 5.264397 1.416157 1.404479 7.228348 0.000000 7.981049 4.114836 2.504875 5.032946 4.085400 3.660319 4.700750 5.357285 5.504987 2.914548 3.357155 6.582372 6.689567 1.415518 7.180077 0.000000 9.426307 4.107664 2.385991 4.812193 5.680195 4.432304 5.543213 5.724636 6.737530 3.728964 4.571423 7.020398 7.847128 1.415264 7.998485 2.459715 0.000000 8.789314 2.795426 3.771917 5.821321 5.342658 4.859208 5.717169 6.196070 6.486704 4.325330 4.697670 7.300744 7.535007 2.442841 7.918883 1.414643 2.830629 0.000000 10.115397 2.796704 3.693437 5.627622 6.639506 5.461006 6.423777 6.512047 7.556800 4.909696 5.627255 7.693471 8.574833 2.445136 8.663196 2.840648 1.408781 2.458805 0.000000 9.810813 1.824382 4.211274 6.072290 6.478838 5.621418 6.483435 6.710479 7.430506 5.127711 5.659312 7.810830 8.419728 2.799162 8.614212 2.435685 2.429163 1.405976 1.410594 0.000000 6.911742 7.934322 5.305626 1.464706 6.415144 4.090118 3.730465 2.459715 4.916246 6.004080 5.442093 2.910751 5.117746 5.484126 4.325855 6.113627 5.500399 6.698505 6.140086 6.698622 0.000000 6.146294 6.873694 2.240500 2.135702 3.238259 1.028955 2.073871 2.508841 3.380295 2.520801 2.060962 3.914749 4.497874 2.885631 4.738938 3.502881 3.700616 4.649079 4.796634 5.175031 3.514118 0.000000 2.934685 9.034613 5.206131 4.550502 2.234476 2.756918 2.171367 3.447913 1.091217 4.318717 2.787676 3.938429 2.191766 5.713554 3.461459 5.434022 6.934600 6.479516 7.777269 7.561853 5.868411 3.764701 0.000000 7.649066 6.705924 2.143452 5.591518 2.619132 3.301048 4.597388 5.686058 5.161923 1.104730 2.165294 6.986719 6.560936 2.676945 7.372305 2.716888 3.990762 4.047392 4.992324 4.994389 6.940938 3.477910 4.729594 0.000000 7.612348 7.866838 2.049160 5.086655 2.887397 3.004470 4.321137 5.286992 5.034899 1.103643 2.165133 6.611081 6.401632 3.318051 7.100116 3.958869 4.391994 5.354085 5.679920 6.058386 6.396728 3.031448 4.747104 1.793287 0.000000 4.958916 9.384461 6.794106 2.791748 6.448382 4.596586 3.461824 2.181459 3.940499 7.001187 5.906738 1.093320 3.415464 7.028420 2.170536 7.263345 7.433256 7.876920 8.029320 8.227763 2.611643 4.606096 5.031708 7.858176 7.428470 0.000000 2.919209 10.676037 7.987234 4.675705 6.393203 5.346991 3.934396 3.437848 3.454917 7.751472 6.341797 2.184704 2.176570 8.278948 1.092999 8.196955 9.007445 8.864137 9.613835 9.535770 4.995991 5.811275 4.360844 8.449578 8.179742 2.504757 0.000000 7.280507 4.960983 2.803054 5.213284 3.242039 3.378638 4.359538 5.261469 4.924447 2.629809 2.791677 6.436432 6.154817 2.198334 6.832931 1.093789 3.460368 2.165636 3.934156 3.420004 6.443022 3.534083 4.679251 2.248411 3.711805 7.240931 7.849548 0.000000 9.869303 4.980071 2.563342 4.822848 6.144523 4.718062 5.841581 5.899903 7.126394 4.019547 4.954415 7.207924 8.219126 2.168680 8.284969 3.441765 1.093818 3.924222 2.183517 3.430419 5.377236 3.849391 7.383423 4.454884 4.442456 7.542563 9.290147 4.355914 0.000000 8.781657 2.926266 4.674800 6.506039 5.609938 5.429205 6.145657 6.698413 6.718259 4.991520 5.183624 7.690983 7.697607 3.436592 8.156670 2.178959 3.924303 1.093700 3.447849 2.175730 7.402070 5.384656 6.631750 4.573176 6.054194 8.303859 9.049320 2.490184 5.017920 0.000000 11.025530 2.926935 4.563458 6.204314 7.679515 6.364666 7.281102 7.215562 8.472913 5.870467 6.623435 8.347729 9.433012 3.439979 9.406526 3.934277 2.178060 3.447258 1.093660 2.180113 6.497566 5.613202 8.761458 6.000514 6.558319 8.565995 10.321466 5.027730 2.526717 4.347442 0.000000 6.914341 9.038641 6.042570 2.128444 6.892391 4.632273 4.111803 2.785258 5.161994 6.627474 5.990178 2.900504 5.185707 6.396593 4.258657 7.070948 6.458153 7.740204 7.180339 7.777957 1.106642 4.151422 6.155961 7.624923 6.883467 2.403230 4.797530 7.326372 6.242070 8.439293 7.521329 0.000000 7.904529 7.579548 5.086930 2.049917 6.826009 4.467140 4.428379 3.335245 5.728600 6.011825 5.728542 3.980935 6.090253 5.216095 5.389548 6.025386 4.979995 6.556069 5.607148 6.356869 1.099430 3.683078 6.599588 6.945734 6.366046 3.706161 6.090908 6.516783 4.701754 7.367131 5.827468 1.805246 0.000000 6.890024 7.701398 5.912472 2.127777 6.848722 4.608975 4.088393 2.771367 5.135660 6.606799 5.953074 2.892842 5.162853 5.863678 4.243820 6.295467 5.847888 6.685810 6.262712 6.660709 1.106511 4.136673 6.126681 7.453703 7.132623 2.411895 4.786631 6.632352 5.872492 7.281310 6.591204 1.812123 1.805027 0.000000 0.3801745 0.1122592 0.1078006 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= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 12880 NPrTT= 64739 LenC2= 10753 LenP2D= 33552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.84D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1778.30820041083 -1778.29248680585 0.015713604972 -1778.51697952302 -0.224492717168 -1778.52616094179 -0.009181418768 -1778.64895694960 -0.122796007812 -1778.65047346078 -0.001516511182 -1778.65127751718 -0.000804056397 -1778.65142476755 -0.000147250374 -1778.65143183832 -0.000007070770 -1778.65150615138 -0.000074313055 -1778.65150621337 -0.000000061991 -1778.65150647014 -0.000000256767 -1778.65150688437 -0.000000414229 -1778.65150691350 -0.000000029133 -1778.65150691483 -0.000000001335 -1778.65150691502 -0.000000000183 -1778.65150691502 -0.000000000002 -1778.65150691502 -0.000000000005 -1778.65150692 18 1.773072172457e+03 -7.830639184101e+03 2.458601668686e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.76735836e-01 -7.07496035e-01 1.83475371e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020435697 0.015611942 -0.039335511 -0.022531609 0.038033599 0.018968436 0.001931695 -0.010970832 0.006028260 -0.008549655 -0.004684373 0.002094858 0.013707604 0.017408843 -0.068254305 0.003240636 0.001865313 0.004785179 -0.007233413 -0.005576738 0.006273980 -0.011897366 -0.005055727 -0.012191019 -0.002334288 0.000781485 -0.015755842 -0.000240419 -0.013691384 -0.000922552 -0.009935733 -0.014946569 0.059253012 0.003879755 0.001574199 0.004423233 -0.013080576 -0.009465076 0.021824176 -0.000212322 -0.007967661 0.010949072 0.007505379 0.003401151 0.004644067 0.002437756 -0.000828716 -0.006972575 -0.000062027 0.001428231 -0.001034486 -0.000785572 0.005462305 -0.004236973 -0.002893181 -0.000802614 0.007793612 0.011490673 -0.019073547 -0.009906608 -0.012672192 -0.007493754 0.001353933 0.001341972 0.001266458 -0.005523885 0.002356148 0.000322337 0.006791029 0.003424101 0.000877179 -0.002284020 0.002334292 0.005215115 -0.006605222 0.001618391 0.000364585 0.003984103 0.002174158 0.001230032 -0.000613422 0.001594130 0.000446442 -0.003277235 0.000814315 -0.002891310 0.000442650 -0.000400614 0.001541970 -0.000291967 -0.001091123 0.000603150 0.001717862 0.007290348 -0.001888778 0.003923123 0.003738810 0.001330563 0.007783388 0.002604232 0.006572182 0.004171646 0.068254305 0.012974269 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1778.67064780150 -1778.67066342937 -0.000015627874 -1778.67066339675 0.000000032623 -1778.67066349906 -0.000000102313 -1778.67066352034 -0.000000021279 -1778.67066352196 -0.000000001612 -1778.67066352201 -0.000000000058 -1778.67066352203 -0.000000000012 -1778.67066352 8 1.771991857261e+03 -7.772982508967e+03 2.430319647523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.706667 -100.699271 -18.818437 -18.818351 -18.756005 -14.054680 -10.022059 -9.986621 -9.984756 -9.980145 -9.972772 -9.971763 -9.971173 -9.967235 -9.933111 -9.933023 -9.930799 -9.928595 -9.928061 -9.925621 -9.920320 -9.185671 -9.178285 -7.011471 -7.004114 -6.997637 -6.997393 -6.990257 -6.989967 -0.995671 -0.993046 -0.965729 -0.878818 -0.817309 -0.809516 -0.770000 -0.762870 -0.717761 -0.704270 -0.694484 -0.691376 -0.656816 -0.642184 -0.603777 -0.580563 -0.560693 -0.552167 -0.534543 -0.511231 -0.505766 -0.485031 -0.460966 -0.447681 -0.442935 -0.435677 -0.435135 -0.429996 -0.422084 -0.411396 -0.406910 -0.399604 -0.396426 -0.385183 -0.376825 -0.367551 -0.359314 -0.354546 -0.352569 -0.341102 -0.338757 -0.327490 -0.319466 -0.309117 -0.307606 -0.284970 -0.276830 -0.273029 -0.265895 -0.265842 -0.250888 -0.226716 -0.224773 -0.207516 -0.197960 -0.071482 -0.060824 -0.047899 -0.043544 -0.020923 -0.016874 -0.013735 0.014452 0.032615 0.073347 0.079263 0.081395 0.090660 0.093206 0.098786 0.110366 0.126010 0.129957 0.132463 0.138244 0.140892 0.143335 0.151309 0.157208 0.162545 0.169984 0.172862 0.188198 0.197016 0.197599 0.211042 0.215235 0.221350 0.227003 0.234324 0.246552 0.250410 0.262747 0.277039 0.277946 0.279867 0.282239 0.289902 0.294863 0.306926 0.309692 0.323814 0.324828 0.335280 0.341934 0.345017 0.346800 0.354587 0.356397 0.365634 0.369775 0.371970 0.377838 0.379720 0.385780 0.393188 0.398318 0.405522 0.406619 0.412207 0.418502 0.422464 0.430223 0.432271 0.440028 0.452451 0.468323 0.472485 0.495822 0.504471 0.506354 0.512826 0.529696 0.571302 0.583607 0.590532 0.599729 0.602158 0.606324 0.613840 0.623197 0.634726 0.644187 0.668451 0.673662 0.683039 0.695122 0.713252 0.727240 0.736860 0.756271 0.764314 0.776114 0.782897 0.797342 0.807381 0.825120 0.843361 0.853559 0.862426 0.879057 0.912056 0.915079 0.927439 0.933807 0.949560 0.956634 0.969923 0.977830 1.005670 1.025604 1.034309 1.046040 1.051111 1.063400 1.072704 1.103872 1.128260 1.147217 1.162740 1.169425 1.200315 1.215157 1.228489 1.274823 1.317739 1.323361 1.348046 1.408600 1.457140 1.501077 1.699255 1.764683 1.791635 5.871268 5.878796 5.902222 5.906119 5.913463 5.915446 8.796187 8.822653 22.240182 22.255609 22.414083 22.489629 22.493375 22.523831 22.550752 22.561899 22.573385 22.600225 22.657715 22.667225 22.675383 22.751864 22.765362 31.498117 41.534113 41.541642 41.545853 217.697197 217.726002 137.016908 137.016889 29.116322 29.116651 29.117370 22.043936 15.957081 15.957237 15.955483 15.956666 15.956682 15.955583 15.958362 15.956204 15.954999 15.955233 15.954770 15.954692 15.954662 15.954902 15.953531 21.398095 21.398109 20.479052 20.479009 20.497626 20.497548 20.497610 20.497585 2.462568 2.526462 2.525065 2.149089 1.858817 1.897980 2.319441 2.340165 1.775472 1.635932 1.890820 1.853794 2.000500 1.904894 1.650372 1.472735 1.603333 1.731757 1.614550 1.514763 1.536771 1.557392 1.379500 1.704840 1.482966 1.717116 1.199389 1.252337 1.487491 1.404538 1.383106 1.214899 1.451206 1.260526 2.014533 1.361556 1.756421 1.839426 1.586217 1.713341 1.465435 1.687726 1.609112 2.065738 2.073096 1.848396 2.103541 2.385373 2.043788 2.310859 1.147508 1.963277 1.840726 2.057063 1.853413 1.739555 1.436732 1.696420 1.682839 2.323676 2.309922 2.627802 1.976158 2.198078 1.256892 1.664223 1.553672 1.704472 1.713194 1.722854 1.518130 1.722966 1.525647 1.662500 1.332674 1.419968 1.401052 1.176969 1.584243 1.723984 1.433907 1.530549 1.519999 1.203436 1.630208 1.251439 1.948635 1.922210 1.572545 1.657315 1.459655 1.375140 1.385043 1.735833 1.588738 1.500274 1.608643 1.429681 1.498207 1.369506 1.377064 2.054718 1.686137 1.739579 1.634647 1.657066 1.906690 1.488113 1.643011 1.874787 1.980513 1.625235 1.793100 1.664941 1.699958 2.044741 1.964394 2.154424 2.209814 2.084900 2.072604 2.054989 1.951701 2.212670 1.836013 2.094108 1.996547 1.932805 1.787065 1.852061 2.691641 2.579853 2.659526 2.481076 2.332444 2.697452 2.765031 2.223705 2.737320 2.302313 2.648132 2.209307 2.824052 2.705468 2.452243 3.193840 3.168303 2.767044 2.730461 2.684685 2.664372 2.555543 2.948058 2.701690 2.738195 2.665130 2.793292 2.778497 2.725276 2.831211 2.723884 2.809526 2.921431 2.890758 2.898943 2.982636 2.860007 2.958601 3.044726 2.932800 2.655627 2.797126 2.809749 3.004049 3.207274 2.711645 3.055561 2.815281 3.037624 2.702727 3.357147 3.040866 2.816977 3.033161 2.802999 2.811999 3.157924 2.825218 3.104414 3.062557 3.739211 5.104882 5.414047 5.415970 16.519290 16.519186 16.516063 16.579299 16.523937 16.571091 34.856934 34.865548 57.407745 57.409207 57.406350 57.405364 57.390923 57.407548 57.407876 57.386105 57.405914 57.393643 57.398763 57.395785 57.396070 57.382841 57.383751 80.072317 105.841711 105.844290 105.840236 561.911034 561.934507 1.771991857261D+03 PT3318.600S 2018-04-16T16:13:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.015594 -0.012830 -0.278354 -0.297596 -0.216506 -0.458818 0.340798 0.162154 -0.250173 -0.464586 0.164703 -0.308412 -0.182026 0.387500 -0.252703 -0.322241 -0.380224 -0.201769 -0.175069 -0.175204 -0.530751 0.378396 0.329313 0.243166 0.262211 0.249450 0.252866 0.269012 0.265874 0.256848 0.256609 0.228149 0.244688 0.231117 0.00000 -14.05468 -10.02206 -9.98662 -9.98476 -9.98014 -9.97277 -9.97176 -9.97117 -9.96723 -9.93311 -9.93302 -9.93080 -9.92859 -9.92806 -9.92562 -9.92032 -9.18567 -9.17829 -7.01147 -7.00411 -6.99764 -6.99739 -6.99026 -6.98997 -0.99567 -0.99305 -0.96573 -0.87882 -0.81731 -0.80952 -0.77000 -0.76287 -0.71776 -0.70427 -0.69448 -0.69138 -0.65682 -0.64218 -0.60378 -0.58056 -0.56069 -0.55217 -0.53454 -0.51123 -0.50577 -0.48503 -0.46097 -0.44768 -0.44293 -0.43568 -0.43514 -0.43000 -0.42208 -0.41140 -0.40691 -0.39960 -0.39643 -0.38518 -0.37683 -0.36755 -0.35931 -0.35455 -0.35257 -0.34110 -0.33876 -0.32749 -0.31947 -0.30912 -0.30761 -0.28497 -0.27683 -0.27303 -0.26590 -0.26584 -0.25089 -0.22672 -0.22477 -0.20752 -0.19796 -0.07148 -0.06082 -0.04790 -0.04354 -0.02092 -0.01687 -0.01374 0.01445 0.03262 0.07335 0.07926 0.08140 0.09066 0.09321 0.09879 0.11037 0.12601 0.12996 0.13246 0.13824 0.14089 0.14334 0.15131 0.15721 0.16254 0.16998 0.17286 0.18820 0.19702 0.19760 0.21104 0.21524 0.22135 0.22700 0.23432 0.24655 0.25041 0.26275 0.27704 0.27795 0.27987 0.28224 0.28990 0.29486 0.30693 0.30969 0.32381 0.32483 0.33528 0.34193 0.34502 0.34680 0.35459 0.35640 0.36563 0.36978 0.37197 0.37784 0.37972 0.38578 0.39319 0.39832 0.40552 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2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74383 1.22402 0.97461 1.01029 1.08775 0.92919 1.79823 1.80051 1.78881 0.22777 0.22796 0.22840 0.86465 0.88975 0.74582 0.87888 0.93947 0.70168 0.74383 1.22402 0.97454 1.01048 1.08744 0.92849 1.79745 1.78996 1.80015 0.22815 0.22837 0.22758 0.85126 0.75976 0.88952 0.87951 0.72271 0.91483 1.13233 0.85936 0.94118 0.91948 1.23455 1.14308 1.05112 0.43297 0.33181 0.24866 1.13228 0.85944 0.93793 0.90513 1.19567 1.28108 0.96404 0.40961 0.46328 0.16106 1.13253 0.85917 0.97379 0.86445 1.25845 1.06651 1.05014 0.42486 0.38456 0.23477 1.15911 0.83112 0.82301 0.74432 1.00140 1.11007 1.02064 0.18854 0.39929 0.16471 1.17432 0.81405 0.76114 0.31569 0.81824 0.83612 0.93879 -0.02905 0.15160 -0.12967 1.17439 0.81393 0.76857 0.32526 0.88887 0.84644 0.81434 0.07825 0.17652 -0.04794 1.17432 0.81403 0.74930 0.54894 0.88088 0.80244 0.95298 0.00208 0.16151 0.18539 1.17439 0.81403 0.74451 0.67733 0.91222 0.97300 0.71839 0.13549 0.22719 0.07688 1.17452 0.81412 0.78944 0.26479 0.86613 0.77458 0.84790 0.09702 0.14705 0.07309 1.17431 0.81415 0.74750 0.52015 0.88034 0.82282 0.93764 0.05927 0.22017 0.12596 1.17447 0.81396 0.74411 0.67885 0.88504 0.84225 0.81399 0.00868 0.19274 -0.04382 1.17447 0.81406 0.77675 0.29394 0.80351 0.80515 0.92080 0.14755 -0.02298 -0.09250 1.17436 0.81410 0.75006 0.53962 0.91496 0.81571 0.88947 0.17224 0.21619 -0.03187 1.17432 0.81415 0.75013 0.51833 0.83294 0.87960 0.92273 0.20149 0.03459 0.18702 1.17435 0.81412 0.75109 0.54700 0.81336 0.92057 0.89241 0.18542 0.16187 0.11021 1.17439 0.81408 0.75312 0.53721 0.80263 0.92039 0.89029 0.15423 0.15987 -0.00225 1.17439 0.81412 0.75506 0.51348 0.81177 0.87718 0.92444 0.18996 -0.03892 0.15945 1.17448 0.81403 0.74817 0.64855 0.82085 0.81029 0.90816 0.17597 0.00302 0.01901 1.17435 0.81430 0.74885 0.68897 0.94912 0.97157 0.71198 0.19707 0.19316 0.07694 0.47575 0.13506 0.50019 0.16770 0.50786 0.24447 0.50854 0.22150 0.51414 0.23902 0.51128 0.23337 0.51278 0.22351 0.51060 0.22906 0.51082 0.23099 0.51130 0.23049 0.51127 0.26125 0.51232 0.23986 0.51102 0.25924 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 Cl Cl O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.061618 -0.058061 -0.294533 -0.309511 -0.249234 -0.442212 0.348763 0.161377 -0.271875 -0.453435 0.151365 -0.302308 -0.110277 0.379246 -0.254838 -0.315307 -0.370396 -0.203954 -0.180943 -0.122526 -0.526324 0.389191 0.332110 0.247667 0.269957 0.246838 0.255356 0.263707 0.260339 0.258187 0.258214 0.227472 0.247820 0.229743 0.00000 2.39226468e-01 -7.36657272e-01 2.04329090e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6081 -1.8724 5.1935 5.5541 -140.3800 -136.7086 -137.5919 5.5495 20.5864 -4.6497 -2.1532 1.5182 0.6350 5.5495 20.5864 -4.6497 25.4106 -0.6337 181.2607 -10.8860 -13.9417 77.1382 -29.4898 -6.5029 16.1839 16.8288 -8959.0218 -1555.9325 -3046.7244 421.5864 1566.5095 279.1257 -165.6273 1342.2230 -271.7058 -1781.8028 -1936.0407 -760.7257 -107.4680 479.5160 105.1504 0 -1778.6706635 8.578E-9 1.628E-5 -1.6008439,1.1287626,0.4720814,4.1259279,15.3054714,-3.4569467 C01 [X(C15H13Cl2N1O3)] 0.2392265 -0.7366573 2.0432909 @ -0.000013420 -0.000006135 0.000017141 0.000011224 -0.000018627 -0.000003459 0.000018127 0.000008939 -0.000009814 -0.000016596 -0.000014132 -0.000004449 0.000012431 0.000021598 -0.000056399 0.000032832 -0.000000037 -0.000030334 -0.000005556 0.000008200 0.000008245 0.000023097 0.000012749 0.000008697 -0.000014115 -0.000013149 0.000025030 -0.000060417 -0.000029554 -0.000010514 0.000011171 0.000006460 0.000071854 -0.000014887 -0.000010545 -0.000001450 0.000030216 0.000014638 -0.000005898 -0.000011408 -0.000012633 0.000028850 -0.000011597 -0.000004548 -0.000012900 -0.000006002 0.000022112 0.000001338 0.000013644 0.000002906 -0.000034757 0.000007455 -0.000015992 0.000001746 -0.000002168 0.000002222 -0.000004733 -0.000010996 0.000014588 0.000010836 0.000008287 0.000005113 -0.000001011 -0.000021785 -0.000005266 0.000002722 -0.000000879 0.000008136 -0.000006200 0.000016042 0.000001566 0.000002235 0.000005961 0.000003546 0.000003669 0.000003321 -0.000000467 -0.000002786 -0.000000031 -0.000000855 0.000007926 -0.000001940 0.000013063 0.000004824 -0.000005468 0.000003155 0.000006913 0.000003530 -0.000000121 -0.000001328 0.000001221 -0.000004503 -0.000001332 -0.000001967 -0.000000376 -0.000001844 -0.000002830 -0.000004591 -0.000011454 0.000003505 -0.000007462 -0.000001362 313.0713999999998 AuxInfo=1/0/N:21,18,19,15,16,17,12,9,10,20,13,14,7,8,11,2,1,6,5,4,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClClOOO1NC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s7;s3;s5s6s10;s8;s1s9;s3;s12s13;s14;s14;s16;s17;s2s18s19;s4;s6;s9;s10;s10;s12;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000295220 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H13Cl2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.0713999999998 0 1 AuxInfo=1/0/N:21,18,19,15,16,17,12,9,10,20,13,14,7,8,11,2,1,6,5,4,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClClOOO1NC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s7;s3;s5s6s10;s8;s1s9;s3;s12s13;s14;s14;s16;s17;s2s18s19;s4;s6;s9;s10;s10;s12;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26054.inp" -scrdir="/scratch/" chk=000295220-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 000295220 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000105 0.000039 0.028424 0.009466 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.514081e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1792.0003005873 252 580 252 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0713999999998 AuxInfo=1/0/N:21,18,19,15,16,17,12,9,10,20,13,14,7,8,11,2,1,6,5,4,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClClOOO1NC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s7;s3;s5s6s10;s8;s1s9;s3;s12s13;s14;s14;s16;s17;s2s18s19;s4;s6;s9;s10;s10;s12;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.049303 0.000000 7.954137 6.035100 0.000000 6.017918 7.504800 4.154092 0.000000 5.142617 8.102958 3.677299 4.952439 0.000000 5.285280 7.292447 2.741347 2.627477 2.360220 0.000000 4.100449 8.005427 4.118993 2.379664 2.998901 1.415524 0.000000 4.617044 8.119579 4.731273 1.406206 4.402426 2.415991 1.430802 0.000000 2.784927 8.875625 5.193970 3.691395 2.939913 2.500815 1.414581 2.460016 0.000000 7.216580 6.920011 1.469561 4.656169 2.437270 2.453052 3.829414 4.826446 4.579336 0.000000 5.674916 7.372884 2.527891 3.987716 1.267491 1.380890 2.513557 3.743963 3.061731 1.542572 0.000000 4.106035 9.069733 6.134183 2.500456 5.412375 3.720489 2.465491 1.407757 2.847235 6.167807 4.964406 0.000000 1.824762 9.735146 6.480676 4.193803 4.306267 3.754582 2.424435 2.792284 1.408035 5.965760 4.461814 2.426662 0.000000 8.342089 4.623544 1.415579 4.470007 4.312433 3.382827 4.599811 5.091573 5.658782 2.471701 3.273725 6.431510 6.871649 0.000000 2.788390 9.847134 6.903787 3.769505 5.380957 4.254071 2.841461 2.444220 2.468902 6.661140 5.264397 1.416157 1.404479 7.228348 0.000000 7.981049 4.114836 2.504876 5.032946 4.085401 3.660319 4.700751 5.357285 5.504987 2.914548 3.357156 6.582372 6.689568 1.415518 7.180077 0.000000 9.426307 4.107665 2.385991 4.812192 5.680194 4.432304 5.543213 5.724635 6.737529 3.728963 4.571423 7.020398 7.847128 1.415265 7.998485 2.459715 0.000000 8.789315 2.795426 3.771917 5.821321 5.342658 4.859208 5.717169 6.196070 6.486704 4.325329 4.697670 7.300744 7.535007 2.442840 7.918884 1.414642 2.830630 0.000000 10.115398 2.796704 3.693438 5.627622 6.639506 5.461006 6.423778 6.512047 7.556801 4.909696 5.627256 7.693472 8.574833 2.445137 8.663197 2.840648 1.408782 2.458805 0.000000 9.810813 1.824383 4.211275 6.072290 6.478838 5.621418 6.483435 6.710479 7.430505 5.127711 5.659312 7.810830 8.419728 2.799162 8.614212 2.435685 2.429163 1.405976 1.410593 0.000000 6.911743 7.934321 5.305626 1.464707 6.415144 4.090118 3.730465 2.459716 4.916246 6.004081 5.442093 2.910752 5.117746 5.484125 4.325856 6.113627 5.500399 6.698505 6.140086 6.698622 0.000000 6.146294 6.873695 2.240500 2.135702 3.238259 1.028955 2.073871 2.508842 3.380295 2.520801 2.060962 3.914749 4.497874 2.885631 4.738938 3.502881 3.700616 4.649079 4.796634 5.175030 3.514118 0.000000 2.934684 9.034614 5.206132 4.550503 2.234477 2.756919 2.171367 3.447913 1.091217 4.318717 2.787677 3.938428 2.191766 5.713554 3.461459 5.434023 6.934600 6.479516 7.777270 7.561853 5.868411 3.764702 0.000000 7.649066 6.705925 2.143451 5.591518 2.619132 3.301047 4.597388 5.686058 5.161922 1.104729 2.165294 6.986719 6.560936 2.676946 7.372305 2.716889 3.990763 4.047392 4.992325 4.994389 6.940938 3.477910 4.729594 0.000000 7.612348 7.866838 2.049159 5.086655 2.887397 3.004469 4.321137 5.286992 5.034899 1.103644 2.165133 6.611081 6.401632 3.318051 7.100116 3.958869 4.391993 5.354085 5.679921 6.058386 6.396728 3.031447 4.747105 1.793286 0.000000 4.958916 9.384460 6.794106 2.791748 6.448381 4.596586 3.461824 2.181459 3.940499 7.001186 5.906737 1.093320 3.415464 7.028419 2.170536 7.263344 7.433255 7.876919 8.029319 8.227762 2.611643 4.606096 5.031707 7.858175 7.428470 0.000000 2.919209 10.676037 7.987234 4.675705 6.393203 5.346991 3.934396 3.437848 3.454917 7.751472 6.341797 2.184703 2.176570 8.278947 1.092998 8.196954 9.007444 8.864136 9.613835 9.535769 4.995991 5.811275 4.360844 8.449578 8.179742 2.504757 0.000000 7.280508 4.960983 2.803055 5.213285 3.242039 3.378639 4.359539 5.261469 4.924447 2.629809 2.791678 6.436432 6.154818 2.198335 6.832932 1.093790 3.460368 2.165636 3.934156 3.420004 6.443023 3.534084 4.679251 2.248411 3.711806 7.240931 7.849548 0.000000 9.869303 4.980071 2.563343 4.822848 6.144523 4.718062 5.841581 5.899903 7.126393 4.019547 4.954415 7.207924 8.219126 2.168680 8.284969 3.441765 1.093817 3.924221 2.183517 3.430419 5.377235 3.849391 7.383424 4.454885 4.442456 7.542562 9.290147 4.355914 0.000000 8.781657 2.926266 4.674800 6.506039 5.609939 5.429205 6.145657 6.698413 6.718258 4.991519 5.183624 7.690983 7.697607 3.436592 8.156670 2.178959 3.924304 1.093700 3.447849 2.175730 7.402069 5.384656 6.631750 4.573177 6.054194 8.303858 9.049320 2.490184 5.017920 0.000000 11.025531 2.926935 4.563458 6.204314 7.679515 6.364666 7.281102 7.215562 8.472913 5.870468 6.623435 8.347730 9.433013 3.439980 9.406527 3.934277 2.178060 3.447257 1.093660 2.180113 6.497566 5.613202 8.761459 6.000515 6.558319 8.565995 10.321465 5.027730 2.526717 4.347442 0.000000 6.914341 9.038641 6.042571 2.128443 6.892390 4.632273 4.111803 2.785258 5.161994 6.627475 5.990178 2.900504 5.185707 6.396592 4.258656 7.070948 6.458153 7.740204 7.180340 7.777956 1.106642 4.151422 6.155961 7.624922 6.883466 2.403229 4.797529 7.326373 6.242069 8.439293 7.521329 0.000000 7.904529 7.579548 5.086930 2.049918 6.826009 4.467141 4.428379 3.335245 5.728600 6.011826 5.728543 3.980936 6.090254 5.216095 5.389548 6.025386 4.979994 6.556068 5.607148 6.356869 1.099430 3.683079 6.599588 6.945734 6.366046 3.706161 6.090908 6.516783 4.701754 7.367131 5.827468 1.805247 0.000000 6.890024 7.701398 5.912472 2.127776 6.848722 4.608974 4.088392 2.771366 5.135660 6.606798 5.953074 2.892842 5.162853 5.863677 4.243820 6.295466 5.847888 6.685809 6.262712 6.660708 1.106511 4.136673 6.126680 7.453703 7.132622 2.411894 4.786630 6.632352 5.872491 7.281310 6.591204 1.812122 1.805027 0.000000 C15H13Cl2NO3 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 0 313.0713999999998 AuxInfo=1/0/N:21,18,19,15,16,17,12,9,10,20,13,14,7,8,11,2,1,6,5,4,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClClOOO1NC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s7;s3;s5s6s10;s8;s1s9;s3;s12s13;s14;s14;s16;s17;s2s18s19;s4;s6;s9;s10;s10;s12;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3801744 0.1122592 0.1078006 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= 12880 NPrTT= 64739 LenC2= 10753 LenP2D= 33552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.84D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1778.34604775312 -1778.27035860521 0.075689147916 -1778.51576204816 -0.245403442952 -1778.54537030558 -0.029608257420 -1778.66753534731 -0.122165041733 -1778.66961252781 -0.002077180501 -1778.67048208426 -0.000869556444 -1778.67065709187 -0.000175007614 -1778.67066747685 -0.000010384981 -1778.67068142153 -0.000013944677 -1778.67068099282 0.000000428714 -1778.67068174085 -0.000000748035 -1778.67068197592 -0.000000235065 -1778.67068198979 -0.000000013878 -1778.67068199066 -0.000000000861 -1778.67068199085 -0.000000000195 -1778.67068199089 -0.000000000040 -1778.67068199088 0.000000000010 -1778.67068199 18 1.771991788177e+03 -7.772982409205e+03 2.430319638450e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428959. IVT= 212566 IEndB= 212566 NGot= 939524096 MDV= 431192150 LenX= 431192150 LenY= 431128205 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516226681. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 4.23D+02 1.26D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.15D+02 1.71D+00. 102 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 7.41D-01 8.47D-02. 102 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 8.21D-04 2.67D-03. 90 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 1.66D-07 3.82D-05. 15 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 1.31D-11 5.32D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 3.40D-15 7.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 516 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.052 23.919 196.376 -17.724 -8.681 165.117 384.910 60.289 394.547 -46.634 -34.471 324.221 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2972.500S 2018-04-16T16:26:26.000+02:00 -100.70666 -100.69928 -18.81844 -18.81837 -18.75599 -14.05467 -10.02205 -9.98662 -9.98476 -9.98014 -9.97277 -9.97177 -9.97117 -9.96724 -9.93311 -9.93302 -9.93080 -9.92860 -9.92806 -9.92563 -9.92033 -9.18566 -9.17829 -7.01146 -7.00412 -6.99762 -6.99738 -6.99026 -6.98997 -0.99567 -0.99305 -0.96572 -0.87882 -0.81731 -0.80952 -0.77000 -0.76287 -0.71776 -0.70427 -0.69449 -0.69138 -0.65681 -0.64219 -0.60378 -0.58056 -0.56070 -0.55217 -0.53454 -0.51123 -0.50577 -0.48503 -0.46097 -0.44768 -0.44294 -0.43568 -0.43514 -0.42999 -0.42209 -0.41139 -0.40691 -0.39960 -0.39643 -0.38518 -0.37682 -0.36755 -0.35932 -0.35454 -0.35257 -0.34111 -0.33875 -0.32749 -0.31947 -0.30912 -0.30761 -0.28497 -0.27683 -0.27303 -0.26590 -0.26585 -0.25089 -0.22671 -0.22477 -0.20751 -0.19796 -0.07148 -0.06081 -0.04790 -0.04355 -0.02092 -0.01687 -0.01374 0.01444 0.03263 0.07334 0.07927 0.08140 0.09066 0.09320 0.09878 0.11036 0.12601 0.12996 0.13246 0.13825 0.14089 0.14334 0.15132 0.15722 0.16256 0.16998 0.17286 0.18823 0.19700 0.19762 0.21102 0.21524 0.22136 0.22702 0.23431 0.24661 0.25042 0.26275 0.27702 0.27796 0.27988 0.28225 0.28990 0.29488 0.30697 0.30971 0.32381 0.32483 0.33531 0.34192 0.34504 0.34681 0.35458 0.35641 0.36563 0.36978 0.37199 0.37785 0.37972 0.38580 0.39314 0.39829 0.40549 0.40661 0.41220 0.41850 0.42248 0.43021 0.43230 0.44004 0.45246 0.46832 0.47247 0.49581 0.50449 0.50635 0.51284 0.52970 0.57129 0.58360 0.59052 0.59973 0.60214 0.60632 0.61383 0.62319 0.63473 0.64419 0.66843 0.67367 0.68303 0.69510 0.71325 0.72726 0.73686 0.75627 0.76429 0.77613 0.78288 0.79733 0.80738 0.82512 0.84335 0.85357 0.86242 0.87905 0.91208 0.91509 0.92745 0.93381 0.94956 0.95662 0.96990 0.97783 1.00564 1.02561 1.03431 1.04604 1.05112 1.06340 1.07271 1.10389 1.12827 1.14723 1.16272 1.16948 1.20033 1.21516 1.22851 1.27483 1.31775 1.32336 1.34806 1.40860 1.45712 1.50111 1.69928 1.76466 1.79164 5.87121 5.87874 5.90217 5.90611 5.91345 5.91542 8.79619 8.82264 22.24018 22.25561 22.41409 22.48963 22.49337 22.52383 22.55075 22.56190 22.57338 22.60023 22.65771 22.66722 22.67538 22.75186 22.76536 31.49812 41.53410 41.54165 41.54585 217.69720 217.72599 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 Cl Cl O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.061632 -0.058026 -0.294579 -0.309466 -0.249356 -0.442434 0.348991 0.161370 -0.271973 -0.453350 0.151633 -0.302344 -0.110247 0.379472 -0.254897 -0.315398 -0.370472 -0.203856 -0.181007 -0.122583 -0.526249 0.389178 0.332078 0.247649 0.269911 0.246815 0.255380 0.263748 0.260286 0.258153 0.258228 0.227445 0.247787 0.229745 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 Cl Cl O O O N C C C C C C C C C C C C C C C -0.061632 -0.058026 -0.294579 -0.309466 -0.249356 -0.053256 0.348991 0.161370 0.060105 0.064210 0.151633 -0.055529 -0.110247 0.379472 0.000483 -0.051650 -0.110186 0.054297 0.077221 -0.122583 0.178728 0.00000 4.51873562e-01 1.71913129e+00 -1.27120370e+00 2.41052375e+02 2.39185330e+01 1.96375943e+02 -1.77239604e+01 -8.68100457e+00 1.65116747e+02 -6.9130 -0.0017 0.0006 0.0019 1.5209 3.2901 13.3899 15.7638 43.3329 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1763 15.7249 43.3079 62.4105 72.5818 78.5868 90.5522 104.6598 138.6538 163.3771 191.9729 198.4390 216.6017 248.6515 270.0445 289.8606 307.6005 326.1627 329.5763 355.6592 366.4973 406.4998 415.5446 452.9622 464.0920 499.7936 525.9748 548.5594 566.5049 587.9310 609.5415 618.8940 626.7066 664.6118 695.6582 726.8299 767.7245 773.1035 791.0087 806.1536 819.0072 826.8358 888.2754 908.9648 923.0687 930.3593 934.2596 953.5495 987.7643 991.4700 992.9901 1005.0076 1071.7158 1076.1788 1110.2142 1116.7701 1124.2830 1152.4320 1173.7114 1189.5290 1197.6577 1210.5651 1234.7917 1256.2950 1271.5451 1290.6452 1328.1365 1371.8213 1387.9221 1401.7018 1417.0077 1435.2660 1453.5910 1463.4545 1466.9074 1471.5362 1480.5803 1518.6101 1587.2193 1595.8360 1601.6653 1605.6105 1618.3610 2969.3145 3021.1708 3061.0592 3089.9917 3132.4641 3157.0736 3159.5998 3161.4840 3175.8076 3179.9916 3181.9701 3194.7849 3451.7065 9.7046 7.6210 3.8967 9.8480 4.3422 6.5556 4.9891 8.7424 5.4576 6.5160 6.0297 5.2740 1.2774 3.7936 7.2341 4.5289 5.2370 6.5787 7.5065 5.0737 7.5941 5.0178 3.0883 3.6483 5.0452 2.8364 5.5833 4.0705 4.8057 4.6825 5.7815 6.9591 7.0104 5.4882 3.6784 3.5787 5.8681 6.1167 1.4881 1.2711 1.2378 1.3742 6.7098 1.3419 1.3625 5.8623 1.3569 1.3464 5.7245 4.6452 7.2082 2.1601 2.5419 1.9658 1.3198 1.2580 1.7792 1.4495 1.3929 1.8251 2.3237 2.6329 1.3527 1.8206 1.7941 1.2576 1.2697 6.5142 8.2291 3.6452 3.0590 1.3866 1.0967 1.5932 1.0534 1.8735 1.4587 2.7363 7.1652 5.3677 7.3485 6.9259 8.1038 1.0325 1.0580 1.1046 1.1060 1.1002 1.0885 1.0885 1.0880 1.0967 1.0978 1.0967 1.0937 1.0759 0.0010 0.0011 0.0043 0.0226 0.0135 0.0239 0.0241 0.0564 0.0618 0.1025 0.1309 0.1224 0.0353 0.1382 0.3108 0.2242 0.2919 0.4123 0.4804 0.3781 0.6010 0.4885 0.3142 0.4410 0.6402 0.4174 0.9101 0.7217 0.9087 0.9536 1.2656 1.5705 1.6223 1.4283 1.0488 1.1139 2.0378 2.1540 0.5486 0.4867 0.4892 0.5535 3.1193 0.6532 0.6840 2.9896 0.6978 0.7213 3.2908 2.6904 4.1876 1.2855 1.7201 1.3414 0.9584 0.9244 1.3250 1.1342 1.1306 1.5215 1.9638 2.2734 1.2152 1.6929 1.7091 1.2342 1.3196 7.2228 9.3397 4.2197 3.6189 1.6830 1.3653 2.0104 1.3355 2.3903 1.8839 3.7180 10.6353 8.0541 11.1069 10.5198 12.5051 5.3634 5.6896 6.0982 6.2219 6.3607 6.3919 6.4026 6.4073 6.5172 6.5409 6.5426 6.5770 7.5526 0.9218 0.9917 0.3590 4.7254 0.1448 1.9708 0.2428 0.1381 6.6384 3.1446 1.2999 6.5085 0.0348 3.7746 6.1218 4.2230 4.2297 8.3954 0.1132 0.9352 0.7877 2.4782 0.3108 12.5444 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