Gaussian 09 GINC-KIMIK2125 CBGUSER 000035644 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 414.77783999999997 0 1 AuxInfo=1/0/N:9,8,10,11,3,4,1,2,6,5,7/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,9.2,10.2,11.2/rA:12IIClClN2N2N2C3CC3C3H/rB:;;;;;;s5s6;s1s2s8;s3s6s7;s4s5s7;s9;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31794.inp" -scrdir="/scratch/" chk=000035644.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000035644 1 2 3 4 5 6 7 8 9 10 11 12 127 127 35 35 14 14 14 12 12 12 12 1 126.9004000 126.9004000 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 5 5 3 3 2 2 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 5 5 6 6 7 7 8 9 9 9 10 11 8 11 8 10 10 11 9 12 2.1427 2.1427 1.7081 1.7081 1.3427 1.3428 1.343 1.3427 1.3428 1.3428 1.4907 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 5 5 6 1 1 1 2 2 8 3 3 6 4 4 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 10 11 6 9 9 2 8 12 8 12 12 6 7 7 5 7 7 113.3733 113.3665 113.3711 126.6269 116.6854 116.6876 106.6703 112.732 107.6851 112.7239 107.6805 109.1072 116.6893 116.6769 126.6339 116.696 116.6757 126.6283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 10 10 8 8 11 11 10 10 5 5 5 6 6 6 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 8 8 10 10 10 10 11 11 9 9 9 9 9 9 6 9 4 7 5 9 3 7 3 6 4 5 1 2 12 1 2 12 -0.0055 179.9901 179.9632 0.0123 0.0037 -179.992 179.9789 -0.0083 -179.9733 0.0139 -179.967 -0.0161 -119.5728 119.586 0.0121 60.4233 -60.4179 -179.9918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 58 100 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 12 12 12 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= 2775 NPrTT= 13082 LenC2= 2600 LenP2D= 8801. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 2.82D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00889 0.01616 0.02448 0.02449 0.02449 0.02449 0.02456 0.08099 0.09484 0.12635 0.14212 0.16242 0.18294 0.23668 0.24699 0.25000 0.25000 0.25026 0.25521 0.26281 0.29377 0.34174 0.34357 0.34939 0.51165 0.51796 0.55420 0.56597 0.56641 0.58625 RFO step: Lambda=-9.62658090D-06 EMin= 8.89033118D-03 1 2 3 0.00158839 0.00000208 0.00000000 0.00000206 0.00000114 0.00000114 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 4.15956 4.15956 3.38225 3.38238 2.59087 2.56572 2.58763 2.55138 2.57095 2.55747 2.84234 2.07160 1.99585 1.99705 1.98146 2.17472 2.01385 2.09462 1.99187 1.92556 1.85004 1.92558 1.85004 1.91691 2.04279 2.03042 2.20998 2.03793 2.03793 2.20732 0.00036 -3.14126 -3.14060 -0.00089 0.00026 -3.14131 -3.14138 -0.00049 3.14095 0.00004 3.14042 0.00071 -2.03310 2.03321 0.00005 1.10848 -1.10840 -3.14156 -0.00014 -0.00015 0.00051 0.00052 0.00020 -0.00036 0.00010 -0.00052 0.00025 0.00027 0.00016 0.00027 0.00017 0.00054 0.00010 -0.00041 0.00031 0.00010 -0.00044 0.00029 -0.00004 0.00028 -0.00004 -0.00008 0.00026 0.00008 -0.00034 0.00002 0.00004 -0.00005 -0.00002 -0.00002 -0.00007 0.00006 -0.00002 -0.00002 -0.00002 0.00004 0.00005 0.00000 0.00008 -0.00005 -0.00007 0.00007 0.00000 -0.00007 0.00007 0.00000 -0.00011 -0.00011 0.00078 0.00078 0.00022 -0.00018 0.00000 -0.00034 -0.00008 -0.00017 -0.00019 -0.00013 -0.00024 -0.00011 -0.00041 -0.00003 0.00007 -0.00004 0.00028 -0.00009 -0.00002 -0.00009 -0.00002 -0.00008 -0.00014 -0.00023 0.00037 -0.00024 -0.00018 0.00042 0.00002 0.00002 0.00007 -0.00005 0.00002 0.00002 0.00002 -0.00003 -0.00004 0.00000 -0.00008 0.00004 0.00012 -0.00012 0.00000 0.00012 -0.00012 0.00000 -0.00135 -0.00137 0.00190 0.00195 0.00046 -0.00065 0.00026 -0.00101 0.00049 0.00049 0.00046 0.00085 0.00070 0.00207 0.00035 -0.00173 0.00115 0.00058 -0.00208 0.00090 0.00006 0.00085 0.00005 0.00021 0.00106 0.00026 -0.00132 -0.00001 0.00008 -0.00007 -0.00107 -0.00106 -0.00304 0.00272 -0.00084 -0.00086 -0.00070 0.00153 0.00205 -0.00017 0.00361 -0.00215 -0.00074 0.00066 -0.00002 -0.00073 0.00068 -0.00001 -0.00145 -0.00148 0.00268 0.00273 0.00068 -0.00084 0.00026 -0.00135 0.00041 0.00032 0.00026 0.00072 0.00046 0.00197 -0.00006 -0.00176 0.00122 0.00054 -0.00179 0.00081 0.00004 0.00076 0.00004 0.00012 0.00092 0.00003 -0.00095 -0.00025 -0.00010 0.00035 -0.00105 -0.00104 -0.00297 0.00266 -0.00083 -0.00084 -0.00069 0.00150 0.00200 -0.00017 0.00353 -0.00210 -0.00062 0.00055 -0.00002 -0.00061 0.00056 -0.00001 4.15811 4.15808 3.38494 3.38511 2.59156 2.56488 2.58789 2.55002 2.57136 2.55779 2.84260 2.07232 1.99631 1.99901 1.98140 2.17296 2.01506 2.09517 1.99007 1.92636 1.85008 1.92634 1.85008 1.91704 2.04371 2.03045 2.20902 2.03768 2.03783 2.20767 -0.00069 3.14089 3.13961 0.00177 -0.00056 3.14104 3.14112 0.00102 -3.14023 -0.00013 -3.13924 -0.00139 -2.03372 2.03376 0.00003 1.10787 -1.10784 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000539 0.000227 0.004114 0.001588 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.038577e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 5 5 6 6 7 7 8 9 9 9 10 11 8 11 8 10 10 11 9 12 2.2011 2.2011 1.7898 1.7899 1.371 1.3577 1.3693 1.3501 1.3605 1.3534 1.5041 1.0962 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 8 8 10 5 5 6 1 1 1 2 2 8 3 3 6 4 4 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 10 11 6 9 9 2 8 12 8 12 12 6 7 7 5 7 7 114.354 114.4223 113.5293 124.602 115.3848 120.0132 114.1257 110.3262 105.9995 110.3276 105.9996 109.8311 117.0433 116.3343 126.6224 116.765 116.7648 126.4701 -DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 11 11 8 8 10 10 8 8 11 11 10 10 5 5 5 6 6 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 11 11 8 8 10 10 10 10 11 11 9 9 9 9 9 6 9 4 7 5 9 3 7 3 6 4 5 1 2 12 1 2 0.0204 180.0193 180.0567 -0.0511 0.0152 180.0163 180.012 -0.0278 -180.037 0.0025 -180.0673 0.0406 -116.4879 116.4945 0.0028 63.5111 -63.5065 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 414.77783999999997 AuxInfo=1/0/N:9,8,10,11,3,4,1,2,6,5,7/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,9.2,10.2,11.2/rA:12IIClClN2N2N2C3CC3C3H/rB:;;;;;;s5s6;s1s2s8;s3s6s7;s4s5s7;s9;/rC:;;;;;;;;;;;; 0.000000 3.437500 0.000000 5.636899 5.637033 0.000000 6.475120 6.474701 5.202420 0.000000 4.027586 4.027555 4.389157 2.604110 0.000000 3.397302 3.397036 2.603999 4.389184 2.399599 0.000000 5.376147 5.376029 2.603839 2.603820 2.399531 2.399510 0.000000 3.046628 3.046470 3.820320 3.820214 1.342720 1.342966 2.681106 0.000000 2.142712 2.142688 5.015859 5.015730 2.413061 2.413294 4.171801 1.490695 0.000000 4.598100 4.597953 1.708087 3.820045 2.681070 1.342745 1.342759 2.244306 3.613013 0.000000 5.051708 5.051745 3.820094 1.708055 1.342804 2.681129 1.342790 2.244237 3.612935 2.244230 0.000000 2.687323 2.687232 5.901856 4.903893 2.458128 3.319178 4.647785 2.120191 1.096700 4.364406 3.794222 0.000000 0.3945413 0.1982347 0.1825807 -10.07247 -10.06989 -10.04681 -10.01256 -9.23183 -9.22940 -7.05747 -7.05504 -7.04450 -7.04208 -7.04198 -7.03954 -1.03205 -0.92338 -0.91586 -0.83257 -0.83094 -0.77224 -0.67209 -0.65682 -0.64685 -0.59107 -0.57733 -0.49977 -0.48611 -0.45090 -0.43749 -0.40484 -0.39744 -0.39706 -0.36398 -0.34133 -0.31677 -0.30872 -0.30628 -0.29958 -0.27666 -0.27286 -0.26728 -0.25176 -0.25006 -0.23540 -0.14560 -0.12635 -0.11226 -0.05840 -0.02163 0.00869 0.01551 0.02422 0.02462 0.02867 0.05179 0.05614 0.06199 0.10840 0.12702 0.15824 0.16772 0.17289 0.20334 0.22074 0.24127 0.28604 0.29597 0.31075 0.31185 0.32154 0.32889 0.34113 0.36217 0.37396 0.38536 0.45732 0.47597 0.51711 0.51856 0.53869 0.54430 0.55837 0.57536 0.58965 0.62686 0.64488 0.65314 0.66210 0.67780 0.68904 0.69620 0.70229 0.71793 0.74935 0.78034 0.78067 0.78693 0.80245 0.84398 0.86419 0.92263 0.99695 1.05515 1.12536 1.15147 1.29159 1.34459 1.38610 5.82604 5.83912 5.84697 5.85559 5.86356 5.86787 8.77082 8.88130 12.03752 13.35224 22.34852 22.37510 22.37626 22.55842 31.41996 31.45000 31.47801 217.70361 217.80789 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 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 -100.75089 -100.74846 -14.07088 -14.06947 -14.06546 -10.07247 -10.06989 -10.04681 -10.01256 -9.23183 -9.22940 -7.05747 -7.05504 -7.04450 -7.04208 -7.04198 -7.03954 -1.03205 -0.92338 -0.91586 -0.83257 -0.83094 -0.77224 -0.67209 -0.65682 -0.64685 -0.59107 -0.57733 -0.49977 -0.48611 -0.45090 -0.43749 -0.40484 -0.39744 -0.39706 -0.36398 -0.34133 -0.31677 -0.30872 -0.30628 -0.29958 -0.27666 -0.27286 -0.26728 -0.25176 -0.25006 -0.23540 -0.14560 -0.12635 -0.11226 -0.05840 -0.02163 0.00869 0.01551 0.02422 0.02462 0.02867 0.05179 0.05614 0.06199 0.10840 0.12702 0.15824 0.16772 0.17289 0.20334 0.22074 0.24127 0.28604 0.29597 0.31075 0.31185 0.32154 0.32889 0.34113 0.36217 0.37396 0.38536 0.45732 0.47597 0.51711 0.51856 0.53869 0.54430 0.55837 0.57536 0.58965 0.62686 0.64488 0.65314 0.66210 0.67780 0.68904 0.69620 0.70229 0.71793 0.74935 0.78034 0.78067 0.78693 0.80245 0.84398 0.86419 0.92263 0.99695 1.05515 1.12536 1.15147 1.29159 1.34459 1.38610 5.82604 5.83912 5.84697 5.85559 5.86356 5.86787 8.77082 8.88130 12.03752 13.35224 22.34852 22.37510 22.37626 22.55842 31.41996 31.45000 31.47801 217.70361 217.80789 -0.00001 -0.00001 0.00002 0.00002 0.00003 -0.00003 -0.00005 -0.00012 0.00022 -0.00005 -0.00007 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00283 -0.00232 -0.01427 0.00333 -0.00582 0.16191 -0.22891 -0.36876 0.01669 0.15459 -0.15958 -0.07258 0.04432 -0.01715 -0.04424 0.09320 -0.10052 -0.00341 -0.01554 0.04683 0.00549 0.00021 0.00308 -0.00135 0.00499 0.00759 -0.00345 0.00116 -0.00352 0.02102 0.05953 -0.00821 -0.10187 0.11702 -0.00752 -0.00569 0.06593 0.00275 -0.01882 0.01231 -0.00989 0.01607 -0.05160 -0.05295 0.01671 -0.00224 -0.00915 0.01428 0.02134 0.00443 0.02695 -0.00734 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-0.00001 -0.00004 0.00005 0.01399 0.00007 -0.04501 0.39331 0.00224 -0.01631 0.55256 -0.00382 -0.00002 0.00008 0.09118 -0.54744 -1.91694 0.40169 0.40524 0.92387 -0.94492 -0.00076 1.11403 1.27057 0.61625 0.00328 -0.52207 -0.00295 -0.62525 -0.80592 -0.00046 0.34260 0.87743 0.34070 0.64128 0.19644 0.00207 0.00016 -0.35855 -0.19397 -0.50259 0.20909 -0.58781 0.00002 0.00040 0.49677 0.00045 -0.11490 -0.55014 -0.08341 -0.22098 -0.34080 -0.02198 -0.00008 -0.39374 0.00007 -0.43208 0.00017 1.37998 1.34785 1.50462 -1.50811 1.78920 -0.00869 0.51899 0.35900 0.00003 -0.00002 -0.00702 0.03028 0.03874 -0.02011 -0.12322 -0.00534 -0.00502 0.00009 -0.08235 -0.03047 0.02505 -0.15991 -0.01238 0.02521 0.04121 -0.02380 0.00091 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S 1.03977 0.95686 0.96476 1.03764 0.81520 0.69161 0.76839 0.43481 0.02480 0.02667 0.01894 1.03977 0.95685 0.96481 1.03770 0.81510 0.69166 0.76848 0.43467 0.02480 0.02668 0.01893 0.74385 1.22398 0.97507 1.00881 1.10590 0.89256 1.80363 1.78374 1.80076 0.22624 0.22793 0.22721 0.94605 0.69135 0.90057 0.90384 0.51140 0.91215 0.74385 1.22398 0.97507 1.00882 1.10589 0.89222 1.79338 1.79398 1.80078 0.22711 0.22708 0.22721 0.81483 0.82217 0.90071 0.70073 0.71452 0.91212 1.15974 0.83024 0.89598 0.71456 0.93481 1.14539 0.86581 -0.12544 0.24723 0.26660 1.15976 0.83021 0.89815 0.71087 1.04387 1.03889 0.86045 0.02897 0.04497 0.25926 1.15974 0.83028 0.89579 0.69718 1.14359 0.93237 0.86952 0.20115 -0.14433 0.26654 1.17443 0.81407 0.79070 0.23984 0.92597 0.87978 0.75144 -0.20211 0.10637 0.21084 1.17449 0.81404 0.70026 1.09408 0.83612 0.95989 0.76529 0.16518 0.40546 0.22561 1.17431 0.81418 0.78572 0.45265 0.90760 0.87924 0.80169 0.24023 0.01653 0.21044 1.17432 0.81418 0.78451 0.45539 0.89260 0.89226 0.80122 0.14433 0.12485 0.21192 0.50214 0.09739 -0.4540 -0.5710 -0.0003 0.7295 -107.5528 -107.4736 -101.9739 -0.0148 0.0012 -0.0020 -1.8860 -1.8068 3.6928 -0.0148 0.0012 -0.0020 169.7955 -3.2179 -0.0034 68.5178 -6.4432 -0.0050 50.5604 4.6920 -0.0036 0.0015 -3601.1793 -1270.2307 -810.3966 -50.4800 0.0118 31.9666 0.0292 -0.0294 0.0357 -799.1922 -663.2931 -363.6538 -0.0077 0.0102 -22.5571 0 0 0 0 0 0 0 0 0 0 0 0 414.77783999999997 AuxInfo=1/0/N:9,8,10,11,3,4,1,2,6,5,7/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,9.2,10.2,11.2/rA:12IIClClN2N2N2C3CC3C3H/rB:;;;;;;s5s6;s1s2s8;s3s6s7;s4s5s7;s9;/rC:;;;;;;;;;;;; 0.000000 3.694696 0.000000 5.813707 5.813711 0.000000 6.536213 6.536980 5.363272 0.000000 4.029222 4.029313 4.497758 2.689947 0.000000 3.493859 3.493845 2.687684 4.500614 2.426307 0.000000 5.428131 5.428283 2.686026 2.686433 2.420612 2.421831 0.000000 3.067151 3.067178 3.940043 3.943907 1.371031 1.369315 2.732262 0.000000 2.201143 2.201145 5.176129 5.116568 2.431076 2.489528 4.235553 1.504100 0.000000 4.679370 4.679654 1.789812 3.924333 2.707985 1.350130 1.360488 2.286185 3.686666 0.000000 5.072411 5.072193 3.918556 1.789878 1.357719 2.710738 1.353352 2.293114 3.656830 2.269930 0.000000 2.716057 2.716060 6.051650 4.979713 2.472471 3.387207 4.696888 2.140751 1.096244 4.426634 3.825633 0.000000 0.3527153 0.1941387 0.1741095 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 126 127 127 127 127 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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= 2775 NPrTT= 13082 LenC2= 2589 LenP2D= 8709. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 3.12D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 127 127 127 127 127 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -1259.47165872592 -1259.42545779274 0.046200933178 -1259.61358425605 -0.188126463309 -1259.61281363838 0.000770617668 -1259.61990662715 -0.007092988768 -1259.62066927027 -0.000762643124 -1259.62072207729 -0.000052807015 -1259.62072702531 -0.000004948021 -1259.62072744268 -0.000000417373 -1259.62072748176 -0.000000039080 -1259.62072749280 -0.000000011039 -1259.62072749348 -0.000000000683 -1259.62072749360 -0.000000000118 -1259.62072749362 -0.000000000015 -1259.62072749 14 1.240563923031e+03 -4.330558193134e+03 1.148754271478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451944. IVT= 71094 IEndB= 71094 NGot= 4160749568 MDV= 4124421605 LenX= 4124421605 LenY= 4124404264 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.78623838e-01 -2.24632238e-01 -1.05566513e-04 1 2 3 4 5 6 7 8 9 10 11 12 53 53 17 17 7 7 7 6 6 6 6 1 -0.003774952 0.002361362 -0.023248143 -0.003787158 0.002359354 0.023259129 0.010641292 0.039636935 0.000007094 0.029510557 -0.028417325 -0.000014296 -0.001469986 -0.013616174 -0.000039423 0.002774803 0.013034971 0.000006784 0.010709589 -0.000509724 -0.000030937 -0.029646196 -0.000699344 -0.000013459 -0.002746393 -0.014655730 0.000010576 -0.006864831 -0.007784485 -0.000017584 -0.004272263 0.008632891 0.000087315 -0.001074462 -0.000342732 -0.000007056 0.039636935 0.013194665 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1259.63455513041 -1259.63463880015 -0.000083669743 -1259.63461711377 0.000021686386 -1259.63465326385 -0.000036150085 -1259.63465402400 -0.000000760145 -1259.63465415493 -0.000000130931 -1259.63465418149 -0.000000026556 -1259.63465418260 -0.000000001110 -1259.63465418285 -0.000000000257 -1259.63465418287 -0.000000000014 -1259.63465418288 -0.000000000009 -1259.63465418 11 1.239839129494e+03 -4.298964334206e+03 1.133488389672e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451944. IVT= 71094 IEndB= 71094 NGot= 4160749568 MDV= 4124421605 LenX= 4124421605 LenY= 4124404264 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S 1.04061 0.95929 0.98617 1.05050 0.77069 0.72585 0.79441 0.41281 0.02464 0.02633 0.01514 1.04061 0.95929 0.98612 1.05050 0.77075 0.72578 0.79441 0.41288 0.02464 0.02633 0.01514 0.74387 1.22396 0.97536 1.00911 1.10592 0.90208 1.80299 1.78262 1.80115 0.22664 0.22851 0.22747 0.93379 0.67056 0.90210 0.91324 0.54811 0.93158 0.74387 1.22396 0.97535 1.00914 1.10567 0.90238 1.79282 1.79278 1.80117 0.22757 0.22760 0.22747 0.80235 0.80167 0.90229 0.73052 0.73116 0.93188 1.15980 0.83022 0.89679 0.73494 0.92497 1.13639 0.85705 -0.11769 0.25185 0.27258 1.15978 0.83024 0.89671 0.72675 1.03614 1.03350 0.85512 0.02005 0.05879 0.26185 1.15979 0.83027 0.89698 0.71269 1.13990 0.92187 0.86326 0.20550 -0.15244 0.27118 1.17452 0.81410 0.79080 0.27902 0.91438 0.85988 0.74271 -0.18303 0.10483 0.21682 1.17459 0.81404 0.70315 1.08992 0.81667 0.95372 0.73965 0.14184 0.34371 0.24671 1.17442 0.81423 0.77837 0.49296 0.88939 0.85234 0.78805 0.22852 0.02059 0.21075 1.17443 0.81424 0.77818 0.49391 0.87052 0.86958 0.78661 0.14218 0.11608 0.21156 0.50102 0.10762 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 I I Cl Cl N N N C C C C H 0.193545 0.193555 0.070954 0.070365 0.053093 0.121071 0.151004 0.285964 -1.023993 -0.249625 -0.257294 0.391362 0.00000 -3.65185210e-01 -2.99636313e-01 1.38008174e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9282 -0.7616 0.0004 1.2007 -108.4154 -108.6460 -100.7742 0.8785 -0.0009 0.0004 -2.4702 -2.7008 5.1710 0.8785 -0.0009 0.0004 167.3256 0.4432 0.0248 66.7184 -6.8827 0.0103 43.6802 5.5149 0.0076 0.0043 -3661.3813 -1350.1338 -887.6210 -64.5445 0.0074 5.3152 -0.0681 0.0677 -0.0992 -819.9155 -674.6092 -397.7682 -0.0078 0.0078 -27.7547 0 -1259.6346542 5.917E-9 3.466E-4 -1.836532,-2.0079548,3.8444868,0.653176,-0.0006898,0.0003342 C01 [X(C4H1Cl2I2N3)] -0.3651852 -0.2996363 0.000138 @ -0.000079542 0.000002033 0.000212105 -0.000075807 0.000001834 -0.000213650 0.000193003 0.000474557 -0.000021164 0.000363553 -0.000380159 0.000050958 0.000703420 0.000294505 0.000075456 0.001026651 -0.000325502 -0.000040719 0.000064586 -0.000043664 0.000040181 -0.000612521 -0.000205459 0.000010625 -0.000048636 0.000382818 -0.000003538 -0.000840236 0.000175482 0.000092148 -0.000698242 -0.000111025 -0.000202522 0.000003772 -0.000265419 0.000000120 414.77783999999997 AuxInfo=1/0/N:9,8,10,11,3,4,1,2,6,5,7/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,9.2,10.2,11.2/rA:12IIClClN2N2N2C3CC3C3H/rB:;;;;;;s5s6;s1s2s8;s3s6s7;s4s5s7;s9;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000035644 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4HCl2I2N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 414.77783999999997 0 1 AuxInfo=1/0/N:9,8,10,11,3,4,1,2,6,5,7/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,9.2,10.2,11.2/rA:12IIClClN2N2N2C3CC3C3H/rB:;;;;;;s5s6;s1s2s8;s3s6s7;s4s5s7;s9;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32322.inp" -scrdir="/scratch/" chk=000035644-Freq.chk nprocshared=8 mem=31GB #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 000035644 1 2 3 4 5 6 7 8 9 10 11 12 127 127 35 35 14 14 14 12 12 12 12 1 126.9004000 126.9004000 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 5 5 3 3 2 2 2 0 0 0 0 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 (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| 0.000990 0.000340 0.005143 0.002009 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.969107e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 666.0021343756 130 282 130 47 47 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 414.77783999999997 AuxInfo=1/0/N:9,8,10,11,3,4,1,2,6,5,7/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,9.2,10.2,11.2/rA:12IIClClN2N2N2C3CC3C3H/rB:;;;;;;s5s6;s1s2s8;s3s6s7;s4s5s7;s9;/rC:;;;;;;;;;;;; 0.000000 3.694697 0.000000 5.813707 5.813711 0.000000 6.536213 6.536980 5.363273 0.000000 4.029222 4.029313 4.497758 2.689948 0.000000 3.493859 3.493845 2.687685 4.500615 2.426307 0.000000 5.428132 5.428283 2.686027 2.686433 2.420611 2.421832 0.000000 3.067151 3.067178 3.940043 3.943907 1.371031 1.369314 2.732262 0.000000 2.201142 2.201145 5.176130 5.116569 2.431077 2.489527 4.235553 1.504101 0.000000 4.679370 4.679654 1.789812 3.924333 2.707985 1.350130 1.360488 2.286184 3.686666 0.000000 5.072411 5.072193 3.918556 1.789878 1.357719 2.710738 1.353352 2.293114 3.656830 2.269930 0.000000 2.716057 2.716060 6.051651 4.979713 2.472471 3.387207 4.696889 2.140752 1.096245 4.426633 3.825633 0.000000 C4HCl2I2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 414.77783999999997 AuxInfo=1/0/N:9,8,10,11,3,4,1,2,6,5,7/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,9.2,10.2,11.2/rA:12IIClClN2N2N2C3CC3C3H/rB:;;;;;;s5s6;s1s2s8;s3s6s7;s4s5s7;s9;/rC:;;;;;;;;;;;; 0.3527152 0.1941387 0.1741094 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= 2775 NPrTT= 13082 LenC2= 2589 LenP2D= 8709. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 3.12D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 127 127 127 127 127 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -1259.49179807299 -1259.42723800219 0.064560070798 -1259.62780270439 -0.200564702194 -1259.62668801442 0.001114689963 -1259.63381120615 -0.007123191729 -1259.63446851180 -0.000657305650 -1259.63464610282 -0.000177591023 -1259.63465352553 -0.000007422710 -1259.63465455582 -0.000001030290 -1259.63465459912 -0.000000043294 -1259.63465461933 -0.000000020210 -1259.63465462097 -0.000000001637 -1259.63465462125 -0.000000000289 -1259.63465462125 0.000000000001 -1259.63465462 14 1.239839153210e+03 -4.298964315048e+03 1.133488372841e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37452148. IVT= 71298 IEndB= 71298 NGot= 4160749568 MDV= 4124421401 LenX= 4124421401 LenY= 4124404060 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 4160749314 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37384881. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 37 vectors produced by pass 0 Test12= 1.00D-14 2.56D-09 XBig12= 3.24D+02 9.71D+00. AX will form 37 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.00D-14 2.56D-09 XBig12= 1.28D+02 2.51D+00. 36 vectors produced by pass 2 Test12= 1.00D-14 2.56D-09 XBig12= 1.28D+00 2.46D-01. 36 vectors produced by pass 3 Test12= 1.00D-14 2.56D-09 XBig12= 3.85D-03 1.04D-02. 36 vectors produced by pass 4 Test12= 1.00D-14 2.56D-09 XBig12= 2.85D-06 5.61D-04. 17 vectors produced by pass 5 Test12= 1.00D-14 2.56D-09 XBig12= 5.11D-10 3.39D-06. 3 vectors produced by pass 6 Test12= 1.00D-14 2.56D-09 XBig12= 8.13D-14 3.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 201 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.483 0.006 122.623 -10.573 -0.014 123.766 275.848 0.044 236.218 -31.080 -0.038 255.342 (Enter /mnt/data/applications/G09/g09/l716.exe) PT286S Fri May 5 12:22:26 2017 -100.74785 -100.74597 -14.07771 -14.07559 -14.07327 -10.07884 -10.07757 -10.05687 -10.02443 -9.22679 -9.22490 -7.05300 -7.05113 -7.03941 -7.03754 -7.03732 -7.03542 -1.01954 -0.90866 -0.90636 -0.81371 -0.81131 -0.76492 -0.66748 -0.66054 -0.64742 -0.59305 -0.57119 -0.49472 -0.47704 -0.44559 -0.43329 -0.40222 -0.39002 -0.38561 -0.36497 -0.33945 -0.31177 -0.30506 -0.30381 -0.29851 -0.27563 -0.27343 -0.26742 -0.25596 -0.25420 -0.24825 -0.15323 -0.13208 -0.13048 -0.06917 -0.06053 -0.02736 0.00748 0.01914 0.02079 0.02781 0.04992 0.05389 0.05855 0.09730 0.11955 0.15311 0.15755 0.16197 0.20984 0.22170 0.23912 0.27466 0.29066 0.30939 0.31130 0.32425 0.32437 0.33881 0.34911 0.35830 0.36982 0.43509 0.47231 0.49151 0.51747 0.53491 0.54253 0.55561 0.57449 0.59795 0.62706 0.64278 0.65405 0.66407 0.67672 0.68959 0.69390 0.70304 0.71028 0.74016 0.77739 0.78302 0.79305 0.81301 0.84064 0.87097 0.92969 0.97951 1.03726 1.11635 1.12812 1.28729 1.34109 1.37643 5.82952 5.84138 5.84922 5.85807 5.86282 5.86926 8.73215 8.84714 12.10035 12.93166 22.33128 22.36096 22.36426 22.53762 31.41217 31.44067 31.46505 217.64761 217.76162 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 I I Cl Cl N N N C C C C H 0.193554 0.193564 0.070943 0.070355 0.053072 0.121066 0.151002 0.285954 -1.024013 -0.249597 -0.257271 0.391369 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 I I Cl Cl N N N C C C C 0.193554 0.193564 0.070943 0.070355 0.053072 0.121066 0.151002 0.285954 -0.632643 -0.249597 -0.257271 0.00000 -3.72370233e-01 6.33367271e-05 -2.90740210e-01 1.59482749e+02 6.33135171e-03 1.22622660e+02 -1.05729034e+01 -1.38550388e-02 1.23766137e+02 -0.0012 -0.0010 0.0017 2.0541 4.8834 7.7152 17.1707 46.5547 85.1523 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8857 46.5477 85.1523 100.9619 139.4900 152.5033 162.5918 202.6102 219.9639 386.1310 400.9962 435.8874 516.9696 605.9868 608.3114 631.8282 693.2855 796.2428 815.4758 886.4102 911.9801 1130.3663 1130.7820 1179.9574 1206.6725 1252.2648 1334.0918 1419.9082 1436.8428 3154.1785 39.0521 47.7417 24.5479 37.6216 16.2554 14.5677 40.6390 15.6065 21.8920 19.2182 13.6752 16.6411 9.6624 6.4641 8.3520 12.3615 10.7042 12.4424 12.3055 13.2062 8.5870 2.6386 1.0572 8.6284 12.1213 2.1235 11.5131 8.8088 11.4880 1.0868 0.0066 0.0609 0.1049 0.2259 0.1864 0.1996 0.6330 0.3775 0.6241 1.6882 1.2956 1.8629 1.5215 1.3986 1.8209 2.9075 3.0313 4.6478 4.8214 6.1136 4.2079 1.9864 0.7965 7.0780 10.3987 1.9620 12.0729 10.4638 13.9737 6.3703 0.0505 0.0330 0.1375 0.1196 0.0176 0.2216 0.0011 0.6331 0.1326 4.4244 2.5539 6.4611 79.2013 49.8195 9.2101 0.0455 34.9711 148.0307 0.0339 4.6728 20.1432 14.9491 39.0482 72.8699 136.3588 256.0723 7.2855 542.1136 576.6542 5.4659 53 53 17 17 7 7 7 6 6 6 6 1 -0.09 0.00 0.23 0.09 0.00 -0.23 0.00 0.49 0.00 0.00 -0.60 0.00 0.00 -0.15 0.00 0.00 0.27 0.00 0.00 -0.05 0.00 0.00 0.10 0.00 0.00 0.15 0.00 0.00 0.21 0.00 0.00 -0.22 0.00 0.00 0.25 0.00 0.32 -0.09 0.09 -0.32 -0.09 -0.09 0.00 0.53 0.00 0.00 0.28 0.00 0.00 -0.20 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