Gaussian 09 GINC-KIMIK2032 CBGUSER 000205481 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 129.5675 0 1 AuxInfo=1/0/N:5,6,7,4,1,3,2/CRV:2.3,3.3,4.3,6.2/rA:11ClSN2C3CC3C3HHHH/rB:;;s2;s1s4;s3s4;s2s3;s5;s5;s6;s7;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13623.inp" -scrdir="/scratch/" chk=000205481.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 000205481 1 2 3 4 5 6 7 8 9 10 11 35 32 14 12 12 12 12 1 1 1 1 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 3 3 4 4 5 5 6 7 5 4 7 6 7 5 6 8 9 10 11 1.7923 1.7509 1.7793 1.4131 1.3072 1.4706 1.3672 1.1125 1.1133 1.0886 1.0832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 2 2 5 1 1 1 4 4 8 3 3 4 2 2 3 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 5 6 6 4 8 9 8 9 9 4 10 10 3 11 11 90.0727 112.4611 119.6672 109.4461 130.8854 110.1306 107.0255 107.0612 112.2949 111.8269 108.2489 115.3437 117.4869 127.1693 112.6763 121.1416 126.1822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 4 4 7 7 6 6 2 2 2 6 6 6 2 2 5 5 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 7 7 6 6 7 7 5 5 5 5 5 5 6 6 6 6 5 6 3 11 4 10 2 11 1 8 9 1 8 9 3 10 3 10 179.5495 -0.0885 0.0841 -179.9143 -0.0164 179.8835 -0.0547 179.9435 172.4102 53.2442 -68.6806 -8.0413 -127.2072 110.868 0.079 -179.8096 -179.505 0.6064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 56 100 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 11 11 11 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= 1711 NPrTT= 8158 LenC2= 1615 LenP2D= 5656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.86D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01137 0.01551 0.01708 0.01897 0.02196 0.02307 0.05848 0.07440 0.13336 0.15425 0.16006 0.16022 0.18726 0.22582 0.24331 0.24710 0.27423 0.27995 0.31777 0.32270 0.32403 0.35017 0.35690 0.36022 0.45634 0.52232 0.61281 RFO step: Lambda=-1.89522256D-06. 1 2 3 0.00312323 0.00000773 0.00000000 0.00000737 0.00000357 0.00000357 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.56044 3.43051 3.46934 2.65263 2.48688 2.83372 2.61898 2.08093 2.08187 2.05803 2.05885 1.51794 1.95434 2.08381 1.91928 2.28003 1.94541 1.83840 1.83090 1.96187 1.96162 1.91736 2.03177 2.08525 2.16612 2.00145 2.08790 2.19383 3.13051 0.00003 -0.00035 -3.13770 -0.00054 3.13099 0.00056 3.13761 3.02261 0.96315 -1.21080 -0.13275 -2.19221 1.91703 0.00027 -3.13075 -3.12856 0.02360 0.00008 -0.00040 0.00003 -0.00015 -0.00020 -0.00027 0.00019 0.00003 0.00005 -0.00001 -0.00004 -0.00013 -0.00005 -0.00028 0.00017 0.00012 -0.00004 -0.00001 -0.00001 0.00007 0.00008 -0.00011 -0.00014 -0.00011 0.00024 0.00015 -0.00016 0.00001 -0.00008 -0.00013 0.00015 0.00001 0.00003 0.00006 -0.00014 0.00001 -0.00002 -0.00002 0.00000 0.00004 0.00003 0.00005 0.00008 0.00005 0.00004 0.00001 0.00055 0.00039 0.00047 -0.00025 -0.00017 -0.00021 -0.00013 -0.00004 -0.00005 0.00001 -0.00003 -0.00028 -0.00009 -0.00001 0.00001 0.00001 -0.00054 -0.00030 -0.00030 0.00022 0.00024 0.00063 0.00021 0.00020 -0.00041 0.00016 -0.00015 -0.00001 -0.00013 -0.00020 0.00022 -0.00002 0.00000 0.00001 -0.00017 0.00009 -0.00001 0.00059 -0.00058 0.00008 0.00068 -0.00049 0.00016 0.00015 0.00008 0.00007 0.00139 -0.00137 -0.00008 -0.00002 -0.00072 -0.00118 0.00021 0.00011 0.00018 -0.00003 -0.00009 0.00028 0.00091 -0.00173 0.00041 0.00135 0.00074 -0.00063 -0.00054 0.00062 0.00065 -0.00100 -0.00094 -0.00062 0.00158 -0.00065 -0.00071 0.00139 -0.00401 -0.00623 0.00751 0.00140 0.00138 0.00362 -0.00656 -0.00003 0.00005 -0.00006 0.00028 0.00278 0.00268 0.00302 0.00434 0.00200 0.00182 -0.00052 0.00194 -0.00098 0.00040 -0.00027 -0.00089 -0.00139 0.00008 0.00007 0.00013 -0.00002 -0.00013 -0.00001 0.00081 -0.00175 0.00041 0.00136 0.00020 -0.00093 -0.00083 0.00083 0.00089 -0.00038 -0.00073 -0.00042 0.00117 -0.00051 -0.00087 0.00138 -0.00414 -0.00643 0.00773 0.00139 0.00139 0.00363 -0.00673 0.00006 0.00004 0.00053 -0.00030 0.00286 0.00336 0.00252 0.00451 0.00216 0.00190 -0.00045 3.56237 3.42953 3.46974 2.65236 2.48599 2.83233 2.61905 2.08100 2.08200 2.05801 2.05872 1.51793 1.95515 2.08206 1.91969 2.28140 1.94561 1.83747 1.83006 1.96270 1.96250 1.91698 2.03104 2.08483 2.16729 2.00094 2.08704 2.19521 3.12637 -0.00640 0.00739 -3.13631 0.00085 3.13463 -0.00618 3.13767 3.02265 0.96369 -1.21110 -0.12989 -2.18885 1.91955 0.00478 -3.12860 -3.12666 0.02315 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000404 0.000127 0.009908 0.003125 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.676133e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 3 3 4 4 5 5 6 7 5 4 7 6 7 5 6 8 9 10 11 1.8841 1.8153 1.8359 1.4037 1.316 1.4995 1.3859 1.1012 1.1017 1.0891 1.0895 -DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 4 6 2 2 5 1 1 1 4 4 8 3 3 4 2 2 3 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 5 6 6 4 8 9 8 9 9 4 10 10 3 11 11 86.9715 111.9754 119.3932 109.9668 130.6362 111.4638 105.3325 104.9027 112.4068 112.3924 109.8566 116.4119 119.4759 124.1094 114.6744 119.6281 125.697 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 7 7 4 4 7 7 6 6 2 2 2 6 6 6 2 2 5 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 7 7 6 6 7 7 5 5 5 5 5 5 6 6 6 5 6 3 11 4 10 2 11 1 8 9 1 8 9 3 10 3 179.365 0.0019 -0.0198 -179.7768 -0.0311 179.3928 0.0319 179.7717 173.1826 55.1847 -69.3737 -7.6062 -125.6041 109.8375 0.0154 -179.3788 -179.2534 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 129.5675 AuxInfo=1/0/N:5,6,7,4,1,3,2/CRV:2.3,3.3,4.3,6.2/rA:11ClSN2C3CC3C3HHHH/rB:;;s2;s1s4;s3s4;s2s3;s5;s5;s6;s7;/rC:;;;;;;;;;;; 0.000000 4.353000 0.000000 4.466663 2.582224 0.000000 2.681271 1.750913 2.349485 0.000000 1.792327 2.788750 3.784002 1.470562 0.000000 3.057762 2.555178 1.413084 1.367222 2.581453 0.000000 5.065178 1.779283 1.307175 2.497888 3.937148 2.262067 0.000000 2.370190 3.018846 4.419936 2.154431 1.112515 3.344415 4.387362 0.000000 2.371220 3.131785 4.370850 2.149267 1.113282 3.259233 4.409788 1.803546 0.000000 2.799893 3.625433 2.145209 2.202928 2.997484 1.088626 3.249179 3.824492 3.682254 0.000000 6.147009 2.516457 2.133959 3.557407 4.969503 3.306950 1.083186 5.347767 5.386489 4.234361 0.000000 4.5756143 1.0905381 0.8868662 -9.95911 -9.94420 -9.18792 -7.73925 -7.01388 -6.99963 -6.99929 -5.76075 -5.75568 -5.75117 -0.91044 -0.82023 -0.75844 -0.69920 -0.64084 -0.54883 -0.52164 -0.46308 -0.44209 -0.42162 -0.39896 -0.38359 -0.37363 -0.33750 -0.27586 -0.27448 -0.26064 -0.23874 -0.23073 -0.07094 -0.02672 -0.01184 -0.00299 0.06856 0.08337 0.12230 0.14230 0.14913 0.15968 0.18943 0.23067 0.24108 0.25242 0.28111 0.28848 0.30666 0.35774 0.36106 0.37500 0.38022 0.39225 0.43975 0.46296 0.49438 0.52421 0.55209 0.58216 0.60026 0.60399 0.64049 0.69115 0.70069 0.74052 0.77192 0.81647 0.85136 0.87071 0.93185 0.98130 1.04315 1.13722 1.17841 1.22269 1.38745 5.06751 5.09400 5.19364 5.88411 5.90042 5.92096 7.37498 8.68500 22.33222 22.44188 22.55831 22.65235 31.46887 191.63261 217.56774 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 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 -100.70762 -88.13516 -14.01859 -9.98207 -9.96770 -9.95911 -9.94420 -9.18792 -7.73925 -7.01388 -6.99963 -6.99929 -5.76075 -5.75568 -5.75117 -0.91044 -0.82023 -0.75844 -0.69920 -0.64084 -0.54883 -0.52164 -0.46308 -0.44209 -0.42162 -0.39896 -0.38359 -0.37363 -0.33750 -0.27586 -0.27448 -0.26064 -0.23874 -0.23073 -0.07094 -0.02672 -0.01184 -0.00299 0.06856 0.08337 0.12230 0.14230 0.14913 0.15968 0.18943 0.23067 0.24108 0.25242 0.28111 0.28848 0.30666 0.35774 0.36106 0.37500 0.38022 0.39225 0.43975 0.46296 0.49438 0.52421 0.55209 0.58216 0.60026 0.60399 0.64049 0.69115 0.70069 0.74052 0.77192 0.81647 0.85136 0.87071 0.93185 0.98130 1.04315 1.13722 1.17841 1.22269 1.38745 5.06751 5.09400 5.19364 5.88411 5.90042 5.92096 7.37498 8.68500 22.33222 22.44188 22.55831 22.65235 31.46887 191.63261 217.56774 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 0.00000 -0.00142 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00147 0.02471 -0.01495 -0.01176 -0.01671 -0.00084 0.00625 0.00470 0.00078 -0.00564 -0.00149 0.00589 -0.00047 -0.00152 -0.00006 0.00001 0.00000 0.00023 -0.00023 0.00081 -0.00971 -0.00232 0.00187 0.00256 0.00526 -0.00068 -0.00069 0.00020 0.00048 -0.00329 -0.00161 0.00054 0.00343 0.00001 0.00026 -0.00378 -0.00254 -0.00460 -0.00452 0.00019 0.00427 -0.00687 -0.00029 -0.01146 -0.00301 0.00077 -0.00101 -0.01170 0.00277 0.00261 0.00369 0.00362 0.00282 -0.00215 -0.00528 -0.00565 0.01135 -0.00171 -0.02115 -0.00116 0.00733 0.00239 -0.00446 0.00079 0.00017 -0.00044 0.00017 -0.00030 0.00434 0.00044 0.00348 0.11074 -0.00047 -0.00030 0.00008 0.00018 -0.00023 -0.00262 -1.51555 0.67118 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.32926 0.00001 -0.00404 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00436 0.07420 -0.04493 -0.03539 -0.05038 -0.00252 0.01887 0.01425 0.00237 -0.01710 -0.00448 0.01791 -0.00143 -0.00462 -0.00016 -0.00001 0.00000 0.00068 -0.00071 0.00248 -0.02982 -0.00701 0.00573 0.00791 0.01583 -0.00197 -0.00242 0.00038 0.00137 -0.01006 -0.00505 0.00162 0.01011 0.00009 0.00108 -0.01142 -0.00746 -0.01370 -0.01305 0.00051 0.01260 -0.02014 -0.00081 -0.03344 -0.00867 0.00225 -0.00292 -0.03405 0.00809 0.00765 0.01053 0.01032 0.00821 -0.00616 -0.01474 -0.01615 0.03221 -0.00493 -0.06081 -0.00335 0.02131 0.00650 -0.01295 0.00223 0.00066 -0.00167 0.00065 -0.00116 0.01652 0.00175 0.01406 0.45570 -0.00159 -0.00102 0.00032 0.00059 -0.00063 0.00277 1.83808 0.01160 -0.00001 -0.00004 -0.00005 -0.00009 -0.00003 -0.00008 0.53701 -0.00009 0.00690 0.00003 -0.00003 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0.02599 0.03068 0.00853 -0.00381 0.00555 0.01917 0.00208 0.00481 0.00000 -0.00007 0.00179 0.00094 0.00353 0.00119 0.00055 -0.00009 -0.00065 -0.00061 0.00021 0.00009 -0.00070 0.00150 0.00004 -0.00296 -0.01394 -0.00955 -0.00464 -0.00418 0.02161 -0.03725 0.02520 0.00244 0.01219 0.11815 0.05972 -0.00331 0.08620 0.01119 -0.03014 -0.00047 0.00426 -0.06982 -0.00200 0.02527 -0.04833 -0.00443 0.03256 -0.28040 0.35734 -0.71344 -0.26180 -0.13461 -0.48654 -0.34216 -0.17971 -2.04576 -0.32170 -1.07268 -0.14726 -0.71343 -2.05254 -0.78181 0.06686 0.62842 -1.12738 -0.83096 1.62741 0.45380 -0.13019 -0.19183 -0.43059 1.11669 -1.86527 -0.49804 -0.60260 -0.43021 -1.51009 -0.26517 1.48298 0.09676 -1.14959 0.53218 0.12474 0.71854 -1.33490 -3.36719 -2.66777 -0.00620 -0.13083 0.04695 -0.01804 0.07299 -0.03709 0.06316 -0.00604 -0.10614 -0.13924 -0.01080 0.00029 -0.10788 0.01467 0.00149 -0.00001 -0.00004 -0.00033 -0.00013 -0.00034 -0.00015 -0.00018 -0.00025 -0.00054 0.00002 0.00001 -0.00001 -0.00023 -0.00011 0.00000 0.03123 -0.00904 -0.00433 -0.06639 0.04332 0.16186 -0.07373 0.08097 -0.00924 -0.16818 -0.09045 -0.11869 0.00105 0.00230 0.01223 -0.02775 0.00027 0.00527 -0.07245 -0.00253 0.05484 -0.01544 -0.01174 0.10350 0.00907 0.10402 -0.05148 -0.01457 -0.01721 0.02799 0.01659 -0.00136 0.05936 0.02002 0.11136 0.16370 -0.04082 0.02525 -0.15551 0.01731 0.01156 -0.09185 -0.01665 -0.05432 0.05127 -0.00025 0.00970 -0.04608 -0.05244 -0.09766 -0.00794 -0.00419 -0.04706 0.01728 0.14184 -0.02960 0.20276 0.17471 -0.13374 -0.00924 -1.23300 -0.40862 -0.67625 0.38201 0.00007 0.01837 0.02854 0.00161 -0.00458 -0.00124 0.05016 0.01830 0.01474 0.02467 -0.00076 -0.00040 0.01726 0.00917 0.00372 0.00006 0.00012 0.00158 0.00127 -0.00017 0.00163 0.00133 0.00167 0.00141 -0.00025 0.00040 0.00008 0.00388 -0.00032 0.00000 0.00053 -0.01538 -0.00248 -0.00857 -0.02091 0.03635 -0.04057 0.00178 -0.00695 -0.12702 -0.07316 -0.06404 -0.00228 0.01018 0.01700 -0.03435 0.00097 0.00804 -0.12777 -0.00572 0.10385 -0.01035 -0.02044 0.54563 -0.18118 0.63514 -0.61233 -0.16225 -0.18438 -0.06775 0.72518 0.05440 0.80363 0.26635 1.22969 2.63625 -0.20286 0.54809 -1.04417 0.05930 -0.88441 -0.27658 -0.20268 0.04460 0.20806 0.00766 0.07869 -0.94335 -0.49105 -0.41266 -0.75885 -0.54852 -0.42934 2.17216 -0.56906 -0.81299 -0.34784 -0.45907 0.13464 0.03446 3.40807 0.80370 1.97130 -1.79382 -0.00066 0.00122 -0.40240 -0.00792 0.03822 -0.04313 -0.13732 -0.11422 -0.09333 0.00069 -0.01490 -0.00312 -0.09622 -0.02615 -0.02384 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74382 1.22405 0.97386 1.01184 1.08597 0.91685 1.79607 1.78943 1.80285 0.22780 0.22830 0.22743 0.83890 0.75541 0.92364 0.82809 0.66199 0.95397 0.74105 1.22734 0.97762 1.00766 1.09012 0.85618 1.79177 1.80021 1.80509 0.21103 0.20945 0.20953 0.62510 0.73676 0.78830 0.30378 0.53189 0.80966 1.15980 0.83037 0.89412 0.72532 0.98370 1.06690 0.86358 0.07537 0.11265 0.28571 1.17436 0.81409 0.75773 0.47679 0.89165 0.88043 0.84997 -0.10577 0.04564 0.29280 1.17427 0.81418 0.72142 0.84123 0.84886 0.83606 0.97747 0.08521 0.12219 0.23755 1.17440 0.81419 0.76484 0.44738 0.83065 0.95334 0.81484 0.10544 0.13131 0.20423 1.17447 0.81418 0.78548 0.56002 0.94397 0.83585 0.81533 0.15885 0.09776 0.25548 0.50234 0.21937 0.50154 0.21607 0.50856 0.20143 0.50745 0.21472 0.2898 -2.4585 0.7096 2.5753 -55.3113 -55.6137 -55.7978 1.3516 0.5329 -0.1523 0.2630 -0.0394 -0.2236 1.3516 0.5329 -0.1523 -64.9172 9.2255 -24.2804 -4.6152 -19.6344 -8.7493 -9.7999 0.0886 -9.2078 -3.9704 -1088.5984 -380.2841 -93.6008 -82.1051 -51.2268 -93.3696 19.3342 -46.5363 17.2771 -248.3020 -203.2350 -83.1491 6.6131 -19.9468 -38.5889 0 0 0 0 0 0 0 0 0 0 0 129.5675 AuxInfo=1/0/N:5,6,7,4,1,3,2/CRV:2.3,3.3,4.3,6.2/rA:11ClSN2C3CC3C3HHHH/rB:;;s2;s1s4;s3s4;s2s3;s5;s5;s6;s7;/rC:;;;;;;;;;;; 0.000000 4.535375 0.000000 4.576725 2.668254 0.000000 2.804652 1.815346 2.371042 0.000000 1.884101 2.866391 3.828560 1.499539 0.000000 3.175285 2.633332 1.403710 1.385902 2.622256 0.000000 5.191658 1.835895 1.316002 2.512734 3.985222 2.254950 0.000000 2.420671 3.097901 4.460298 2.172573 1.101182 3.369281 4.443178 0.000000 2.414780 3.209565 4.414421 2.172777 1.101676 3.291388 4.464910 1.802893 0.000000 2.836574 3.694226 2.158912 2.190793 2.982666 1.089062 3.258383 3.787054 3.657869 0.000000 6.280431 2.556400 2.142913 3.578938 5.026241 3.303994 1.089496 5.417953 5.453285 4.251243 0.000000 4.3259405 1.0275966 0.8357293 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= 92 92 92 92 92 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 1711 NPrTT= 8158 LenC2= 1609 LenP2D= 5611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 3.06D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 92 92 92 92 92 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -1067.08771118914 -1067.00038660057 0.087324588570 -1067.16987457506 -0.169487974499 -1067.18173616535 -0.011861590282 -1067.21995108038 -0.038214915036 -1067.22004163586 -0.000090555480 -1067.22006360493 -0.000021969065 -1067.22006554024 -0.000001935312 -1067.22022930782 -0.000163767580 -1067.22022938707 -0.000000079246 -1067.22022938574 0.000000001323 -1067.22022944955 -0.000000063806 -1067.22022945620 -0.000000006648 -1067.22022945684 -0.000000000648 -1067.22022945687 -0.000000000020 -1067.22022945687 -0.000000000007 -1067.22022945688 -0.000000000004 -1067.22022946 17 1.064327018533e+03 -3.327565312362e+03 7.951039218418e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10931809. IVT= 46208 IEndB= 46208 NGot= 939524096 MDV= 929507544 LenX= 929507544 LenY= 929498267 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14007804e-01 -9.67267341e-01 2.79190853e-01 1 2 3 4 5 6 7 8 9 10 11 17 16 7 6 6 6 6 1 1 1 1 0.023729939 0.025338158 -0.004294947 -0.005133558 -0.043853483 0.006626169 0.003737501 0.021209639 -0.002964742 -0.000465969 0.001311593 -0.000337636 0.004023074 -0.028874365 0.009946129 -0.018939669 0.019510908 -0.006013276 -0.001894107 0.003228123 -0.000836764 -0.002912992 0.003834508 0.003857873 -0.000702909 0.000990439 -0.005913715 0.002160141 -0.001751860 0.000308282 -0.003601451 -0.000943660 -0.000377372 0.043853483 0.012941678 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1067.22796214050 -1067.22797857020 -0.000016429694 -1067.22797717059 0.000001399606 -1067.22797916000 -0.000001989410 -1067.22797924018 -0.000000080179 -1067.22797925321 -0.000000013030 -1067.22797925459 -0.000000001383 -1067.22797925486 -0.000000000266 -1067.22797925488 -0.000000000024 -1067.22797925489 -0.000000000002 -1067.22797925 10 1.063916748897e+03 -3.307379989721e+03 7.852929895986e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10931809. IVT= 46208 IEndB= 46208 NGot= 939524096 MDV= 929507544 LenX= 929507544 LenY= 929498267 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= 4465 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 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 -100.705776 -88.138952 -14.026213 -9.987258 -9.974377 -9.967294 -9.948768 -9.184361 -7.740336 -7.010582 -6.996374 -6.995951 -5.761957 -5.757583 -5.752284 -0.903878 -0.798074 -0.747066 -0.695264 -0.642311 -0.549876 -0.518123 -0.457640 -0.438184 -0.412371 -0.400760 -0.374592 -0.370130 -0.337883 -0.273749 -0.272883 -0.261986 -0.239162 -0.236833 -0.080277 -0.057338 -0.031232 -0.006198 0.049218 0.081176 0.121059 0.138297 0.147943 0.164386 0.186552 0.224252 0.238956 0.246108 0.279915 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0.00139 0.00172 0.00126 -0.00035 0.00040 0.00006 0.00368 -0.00043 -0.00001 0.00189 -0.01492 -0.00073 0.00891 -0.01820 0.03656 -0.05310 -0.00582 -0.00877 -0.14597 -0.02197 -0.06726 0.00269 0.00493 0.02069 -0.03202 0.00202 -0.12302 -0.01797 -0.00879 0.07452 -0.07473 -0.00974 0.42196 -0.30247 0.65865 -0.62065 -0.21300 -0.14846 -0.39958 0.70714 0.02756 0.57344 0.37565 -0.94586 2.71667 -0.23194 0.18242 0.60389 -0.31341 -1.21446 -0.25172 0.37029 0.03653 0.25364 0.00806 0.05946 -0.97381 -0.49401 -0.29053 0.76239 0.19973 0.00733 2.21920 -0.12256 -0.86803 -0.38653 -0.48709 0.05554 0.07024 3.29066 1.13812 1.96865 -1.73204 0.00044 0.00330 -0.39116 -0.00496 0.05450 -0.03665 -0.12213 -0.11791 -0.10052 0.00827 -0.01868 -0.00485 -0.09333 -0.02333 -0.02425 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74384 1.22403 0.97414 1.01200 1.08667 0.92283 1.79501 1.78929 1.80288 0.22824 0.22870 0.22772 0.82095 0.74857 0.92068 0.84003 0.69851 0.97250 0.74109 1.22728 0.97841 1.00737 1.09315 0.87004 1.79116 1.79842 1.80520 0.21142 0.21006 0.20980 0.61232 0.70889 0.78506 0.34596 0.54030 0.82896 1.15983 0.83033 0.89729 0.72752 0.98446 1.05641 0.86642 0.06757 0.11221 0.28601 1.17447 0.81412 0.75510 0.50974 0.86952 0.85493 0.83823 -0.09163 0.04224 0.29268 1.17439 0.81415 0.72510 0.84689 0.82945 0.80332 0.97844 0.09177 0.14157 0.22480 1.17441 0.81421 0.76675 0.44818 0.83519 0.94580 0.81169 0.10567 0.11829 0.20818 1.17456 0.81415 0.78435 0.57668 0.93257 0.81875 0.80073 0.16556 0.09523 0.25614 0.50620 0.21268 0.50556 0.20892 0.50797 0.20485 0.50529 0.22264 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl S N C C C C H H H H -0.036602 0.235120 0.011938 -0.059396 -0.629875 -0.228379 -0.418708 0.281114 0.285523 0.287188 0.272077 0.00000 1.81110810e-02 -9.74969492e-01 2.67240277e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0460 -2.4781 0.6793 2.5699 -55.5405 -55.5975 -56.0905 0.8317 0.6044 -0.3152 0.2023 0.1453 -0.3476 0.8317 0.6044 -0.3152 -68.5298 9.5889 -25.1968 -5.0322 -19.6999 -9.3412 -9.8465 0.5261 -9.3466 -4.0580 -1144.8637 -405.7815 -95.4142 -96.2180 -53.8809 -105.8473 19.6893 -48.7982 17.9701 -261.4911 -213.2456 -87.9637 6.5424 -20.8744 -43.3502 0 -1067.2279793 5.54E-9 1.679E-4 0.1504125,0.1080508,-0.2584633,0.6183414,0.449346,-0.2343485 C01 [X(C4H4Cl1N1S1)] 0.0181111 -0.9749695 0.2672403 @ 0.000041254 0.000069846 -0.000007538 0.000357633 0.000044814 -0.000169247 0.000034680 -0.000178777 -0.000148287 -0.000186330 -0.000283786 0.000228529 -0.000476175 -0.000049628 -0.000057630 0.000079931 0.000137486 -0.000128856 0.000117031 0.000378939 0.000234133 0.000060115 -0.000045751 0.000046790 0.000063116 -0.000078045 0.000033562 -0.000147753 0.000069136 -0.000046851 0.000056498 -0.000064233 0.000015396 129.5675 AuxInfo=1/0/N:5,6,7,4,1,3,2/CRV:2.3,3.3,4.3,6.2/rA:11ClSN2C3CC3C3HHHH/rB:;;s2;s1s4;s3s4;s2s3;s5;s5;s6;s7;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000205481 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C4H4ClNS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 129.5675 0 1 AuxInfo=1/0/N:5,6,7,4,1,3,2/CRV:2.3,3.3,4.3,6.2/rA:11ClSN2C3CC3C3HHHH/rB:;;s2;s1s4;s3s4;s2s3;s5;s5;s6;s7;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21077.inp" -scrdir="/scratch/" chk=000205481-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000205481 1 2 3 4 5 6 7 8 9 10 11 35 32 14 12 12 12 12 1 1 1 1 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 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 (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| 0.000457 0.000170 0.150751 0.047578 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.079311e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 390.9422610876 94 208 94 34 34 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 129.5675 AuxInfo=1/0/N:5,6,7,4,1,3,2/CRV:2.3,3.3,4.3,6.2/rA:11ClSN2C3CC3C3HHHH/rB:;;s2;s1s4;s3s4;s2s3;s5;s5;s6;s7;/rC:;;;;;;;;;;; 0.000000 4.535375 0.000000 4.576725 2.668253 0.000000 2.804653 1.815346 2.371042 0.000000 1.884102 2.866391 3.828559 1.499539 0.000000 3.175286 2.633332 1.403709 1.385902 2.622256 0.000000 5.191659 1.835895 1.316002 2.512735 3.985222 2.254950 0.000000 2.420670 3.097901 4.460297 2.172573 1.101181 3.369281 4.443178 0.000000 2.414780 3.209566 4.414420 2.172777 1.101675 3.291388 4.464910 1.802892 0.000000 2.836574 3.694227 2.158912 2.190793 2.982667 1.089062 3.258383 3.787053 3.657869 0.000000 6.280432 2.556401 2.142914 3.578939 5.026241 3.303995 1.089496 5.417953 5.453286 4.251244 0.000000 C4H4ClNS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 129.5675 AuxInfo=1/0/N:5,6,7,4,1,3,2/CRV:2.3,3.3,4.3,6.2/rA:11ClSN2C3CC3C3HHHH/rB:;;s2;s1s4;s3s4;s2s3;s5;s5;s6;s7;/rC:;;;;;;;;;;; 4.3259416 1.0275964 0.8357292 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= 1711 NPrTT= 8158 LenC2= 1609 LenP2D= 5611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 3.06D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 92 92 92 92 92 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -1067.09729729552 -1066.97695029543 0.120347000087 -1067.17321859921 -0.196268303778 -1067.18934566547 -0.016127066254 -1067.22771411891 -0.038368453442 -1067.22783480835 -0.000120689446 -1067.22791965228 -0.000084843930 -1067.22794008876 -0.000020436473 -1067.22794136196 -0.000001273203 -1067.22799529759 -0.000053935631 -1067.22799536556 -0.000000067966 -1067.22799532632 0.000000039236 -1067.22799537675 -0.000000050424 -1067.22799537953 -0.000000002785 -1067.22799537963 -0.000000000104 -1067.22799537963 0.000000000008 -1067.22799537964 -0.000000000015 -1067.22799538 17 1.063916627713e+03 -3.307379718768e+03 7.852928345875e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10931961. IVT= 46360 IEndB= 46360 NGot= 402653184 MDV= 392636480 LenX= 392636480 LenY= 392627203 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= 4465 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 402652976 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10897163. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 5.67D-15 2.78D-09 XBig12= 1.84D+02 7.46D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 5.67D-15 2.78D-09 XBig12= 9.00D+01 2.23D+00. 33 vectors produced by pass 2 Test12= 5.67D-15 2.78D-09 XBig12= 8.80D-01 1.83D-01. 33 vectors produced by pass 3 Test12= 5.67D-15 2.78D-09 XBig12= 1.53D-03 5.99D-03. 28 vectors produced by pass 4 Test12= 5.67D-15 2.78D-09 XBig12= 2.72D-07 8.24D-05. 5 vectors produced by pass 5 Test12= 5.67D-15 2.78D-09 XBig12= 3.51D-11 1.03D-06. 2 vectors produced by pass 6 Test12= 5.67D-15 2.78D-09 XBig12= 4.44D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 167 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.566 3.052 76.731 0.615 -0.079 31.723 180.077 11.781 188.677 1.740 0.360 46.178 (Enter /mnt/data/applications/G09/g09/l716.exe) PT156.700S 2017-11-15T22:24:03.000+01:00 -100.70578 -88.13896 -14.02621 -9.98726 -9.97438 -9.96730 -9.94877 -9.18436 -7.74035 -7.01058 -6.99637 -6.99595 -5.76197 -5.75759 -5.75229 -0.90388 -0.79807 -0.74707 -0.69526 -0.64231 -0.54988 -0.51812 -0.45764 -0.43819 -0.41237 -0.40076 -0.37459 -0.37014 -0.33789 -0.27375 -0.27288 -0.26199 -0.23916 -0.23683 -0.08028 -0.05734 -0.03123 -0.00620 0.04922 0.08117 0.12105 0.13828 0.14794 0.16438 0.18657 0.22424 0.23895 0.24610 0.27982 0.28439 0.29967 0.35722 0.36260 0.37624 0.37787 0.38538 0.42922 0.45663 0.49189 0.51580 0.55000 0.57939 0.59487 0.60462 0.63217 0.68427 0.69592 0.73214 0.77030 0.81202 0.84542 0.87381 0.93187 0.97228 1.05254 1.13138 1.15993 1.21465 1.38900 5.06533 5.08549 5.17500 5.88397 5.90464 5.91618 7.35394 8.66020 22.32842 22.43572 22.54889 22.63358 31.46323 191.60265 217.53474 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl S N C C C C H H H H -0.036587 0.235284 0.012013 -0.059582 -0.629871 -0.228382 -0.418830 0.281122 0.285538 0.287204 0.272088 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl S N C C C C -0.036587 0.235284 0.012013 -0.059582 -0.063210 0.058823 -0.146742 0.00000 -2.47420516e-01 -9.77989957e-01 6.87085770e-02 9.65661545e+01 3.05202656e+00 7.67313393e+01 6.15169670e-01 -7.87531816e-02 3.17226539e+01 -6.6428 0.0023 0.0025 0.0028 5.0516 7.8433 17.2029 160.2571 210.5773 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0272 160.2505 210.5741 279.7769 459.8755 529.2907 593.8849 635.9941 674.0726 695.9937 750.1901 796.4242 843.1439 917.5829 1093.9404 1099.6693 1153.0101 1204.4226 1262.0034 1287.6470 1441.2548 1451.9348 1532.2403 3041.4706 3110.7894 3220.0612 3228.4315 3.7503 8.7665 3.1384 15.8593 4.0529 9.5922 4.4878 8.8962 7.1519 6.7394 1.2127 5.7579 1.3414 1.5280 3.4113 2.8616 1.0896 1.1763 1.6021 1.3840 1.3804 3.5508 5.8604 1.0563 1.1091 1.0946 1.0980 0.0005 0.1326 0.0820 0.7314 0.5050 1.5833 0.9326 2.1201 1.9146 1.9235 0.4021 2.1518 0.5618 0.7580 2.4052 2.0388 0.8535 1.0054 1.5034 1.3520 1.6894 4.4104 8.1065 5.7570 6.3233 6.6868 6.7429 3.5216 0.7042 4.7775 0.8817 3.1615 17.0034 11.0224 13.3858 28.1778 16.1847 50.3155 43.3733 20.9506 6.4326 5.9495 4.1987 0.8965 23.7259 5.9425 12.4021 28.2368 30.2841 1.9668 11.3695 4.7120 1.3717 1.0815 17 16 7 6 6 6 6 1 1 1 1 0.00 0.02 0.14 -0.02 0.00 0.10 0.01 0.00 -0.05 0.00 -0.01 -0.14 0.00 -0.02 -0.30 0.01 -0.01 -0.18 0.00 0.01 0.10 0.05 0.25 -0.53 -0.06 -0.34 -0.47 0.02 -0.01 -0.29 -0.01 0.01 0.22 -0.23 0.20 -0.02 -0.10 -0.02 0.01 0.32 0.00 -0.03 0.03 -0.26 0.08 0.06 -0.18 0.00 0.24 -0.21 0.06 0.16 0.14 -0.08 0.15 -0.10 -0.05 0.21 -0.20 -0.03 0.37 -0.35 0.08 0.16 0.31 -0.15 0.02 -0.02 -0.02 0.02 0.00 0.07 -0.03 0.00 -0.08 -0.01 0.03 0.23 -0.01 0.00 -0.15 -0.03 0.03 0.19 -0.01 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