Gaussian 09 GINC-KIMIK2075 CBGUSER 000295765 EM64L-G09RevD.01 18-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 123.5199 0 1 AuxInfo=1/0/N:5,7,8,4,6,1,2,3/E:(2,3)(7,8)/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:13ClN2N2C3CC3C3C3HHHHH/rB:;;s2s3;s4;s1;s2s6;s3s6;s5;s5;s5;s7;s8;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6873.inp" -scrdir="/scratch/" chk=000295765.chk nprocshared=4 mem=3GB #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 000295765 1 2 3 4 5 6 7 8 9 10 11 12 13 35 14 14 12 12 12 12 12 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 3 3 4 5 5 5 6 6 7 8 6 4 7 4 8 5 9 10 11 7 8 12 13 1.7022 1.3752 1.3545 1.3749 1.3548 1.4887 1.1024 1.1023 1.103 1.4069 1.4066 1.0985 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 2 2 3 4 4 4 9 9 10 1 1 7 2 2 6 3 3 6 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 7 8 3 5 5 9 10 11 10 11 11 7 8 8 6 12 12 6 13 13 117.8675 117.8724 123.8825 118.0231 118.0932 111.901 111.7246 110.602 108.2484 107.1854 106.9424 120.7446 120.7529 118.5024 120.9399 117.2511 121.8091 120.9352 117.2459 121.8188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 4 4 8 8 4 4 2 2 2 3 3 3 1 1 8 8 1 1 7 7 2 2 2 2 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 4 4 7 7 4 4 8 8 5 5 5 5 5 5 7 7 7 7 8 8 8 8 3 5 6 12 2 5 6 13 9 10 11 9 10 11 2 12 2 12 3 13 3 13 0.115 -179.4605 -0.0173 179.9753 -0.1149 179.4603 0.0171 -179.9751 -156.0702 -34.5043 84.5019 24.3293 145.8952 -95.0987 179.987 -0.0053 -0.072 179.9357 -179.9869 0.0049 0.0721 -179.936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 65 100 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 13 13 13 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= 1953 NPrTT= 9773 LenC2= 1857 LenP2D= 6817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.59D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00915 0.01477 0.02000 0.02011 0.02074 0.02075 0.02132 0.02170 0.07350 0.07562 0.14859 0.16000 0.16000 0.16001 0.16057 0.18177 0.23179 0.24999 0.25000 0.25306 0.29523 0.33391 0.33423 0.33456 0.33664 0.33846 0.33906 0.43668 0.44036 0.48538 0.48998 0.51896 0.54454 RFO step: Lambda=-4.29640861D-05 EMin= 9.15021586D-03 1 2 3 0.00231448 0.00000800 0.00000000 0.00000818 0.00000582 0.00000582 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3.41257 2.59785 2.57428 2.59686 2.57563 2.84469 2.08000 2.08186 2.09190 2.66978 2.66890 2.07046 2.07033 2.04923 2.04869 2.17456 2.05250 2.05601 1.92452 1.92673 1.92103 1.93201 1.88443 1.87401 2.11331 2.11365 2.05622 2.11866 2.04596 2.11857 2.11901 2.04534 2.11884 0.00339 -3.12182 -0.00186 3.14082 -0.00339 3.12179 0.00186 -3.14093 -2.73945 -0.59915 1.46655 0.41739 2.55768 -1.65980 -3.13919 0.00128 0.00055 3.14101 3.13919 -0.00115 -0.00055 -3.14089 0.00180 0.00003 0.00085 0.00002 0.00093 0.00040 -0.00015 -0.00015 -0.00016 -0.00146 -0.00153 -0.00019 -0.00018 0.00022 0.00025 -0.00039 0.00019 0.00020 0.00018 0.00011 -0.00002 -0.00020 -0.00006 -0.00003 -0.00085 -0.00085 0.00171 -0.00087 0.00036 0.00052 -0.00092 0.00038 0.00054 -0.00006 -0.00001 0.00003 0.00006 0.00006 0.00001 -0.00002 -0.00006 -0.00001 -0.00007 -0.00004 0.00005 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00002 0.01254 0.00019 0.00034 0.00002 0.00040 0.00193 -0.00026 -0.00028 -0.00008 -0.00081 -0.00086 -0.00007 -0.00008 -0.00094 -0.00100 0.00240 -0.00108 -0.00127 -0.00199 -0.00197 -0.00222 0.00394 0.00146 0.00096 -0.00206 -0.00206 0.00413 -0.00233 0.00080 0.00154 -0.00226 0.00069 0.00156 0.00132 -0.00143 -0.00031 -0.00091 -0.00132 0.00144 0.00032 0.00090 -0.00027 0.00202 0.00058 -0.00289 -0.00060 -0.00204 -0.00038 0.00025 -0.00058 0.00005 0.00038 -0.00023 0.00057 -0.00003 0.00137 0.00001 0.00203 0.00012 0.00219 0.00076 -0.00042 -0.00035 -0.00035 -0.00325 -0.00342 -0.00078 -0.00076 0.00214 0.00237 -0.00294 0.00130 0.00153 0.00204 0.00159 0.00135 -0.00339 -0.00101 -0.00070 -0.00227 -0.00227 0.00454 -0.00291 0.00126 0.00164 -0.00319 0.00144 0.00174 -0.00547 0.00333 0.00186 0.00425 0.00546 -0.00336 -0.00185 -0.00415 -0.00507 -0.00689 -0.00594 0.00316 0.00134 0.00229 0.00109 -0.00140 0.00132 -0.00117 -0.00110 0.00129 -0.00133 0.00107 0.01391 0.00020 0.00237 0.00014 0.00258 0.00268 -0.00068 -0.00063 -0.00043 -0.00405 -0.00428 -0.00085 -0.00084 0.00120 0.00137 -0.00056 0.00021 0.00026 0.00004 -0.00038 -0.00088 0.00055 0.00044 0.00025 -0.00434 -0.00433 0.00867 -0.00524 0.00206 0.00318 -0.00544 0.00214 0.00330 -0.00414 0.00189 0.00155 0.00334 0.00413 -0.00191 -0.00153 -0.00325 -0.00534 -0.00488 -0.00536 0.00028 0.00074 0.00026 0.00072 -0.00115 0.00075 -0.00112 -0.00073 0.00107 -0.00076 0.00104 3.42648 2.59805 2.57665 2.59700 2.57821 2.84737 2.07932 2.08123 2.09147 2.66572 2.66462 2.06961 2.06950 2.05042 2.05006 2.17400 2.05271 2.05627 1.92456 1.92635 1.92015 1.93256 1.88487 1.87426 2.10897 2.10932 2.06490 2.11343 2.04801 2.12174 2.11356 2.04748 2.12214 -0.00075 -3.11993 -0.00031 -3.13903 0.00075 3.11988 0.00033 3.13900 -2.74479 -0.60404 1.46119 0.41767 2.55842 -1.65953 -3.13847 0.00012 0.00130 3.13989 3.13846 -0.00009 -0.00131 -3.13986 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001798 0.000554 0.009356 0.002314 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.034972e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 3 3 4 5 5 5 6 6 7 8 6 4 7 4 8 5 9 10 11 7 8 12 13 1.8059 1.3747 1.3622 1.3742 1.363 1.5053 1.1007 1.1017 1.107 1.4128 1.4123 1.0956 1.0956 -DE/DX = 0.0018|-DE/DX = 0.0|-DE/DX = 0.0009|-DE/DX = 0.0|-DE/DX = 0.0009|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0015|-DE/DX = -0.0015|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 4 4 2 2 3 4 4 4 9 9 10 1 1 7 2 2 6 3 3 6 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 7 8 3 5 5 9 10 11 10 11 11 7 8 8 6 12 12 6 13 13 117.412 117.3814 124.5929 117.5998 117.8009 110.267 110.3935 110.0671 110.6961 107.9701 107.3729 121.0836 121.1034 117.8129 121.3904 117.2247 121.3849 121.4101 117.1894 121.4005 -DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = -0.0009|-DE/DX = 0.0017|-DE/DX = -0.0009|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = -0.0009|-DE/DX = 0.0004|-DE/DX = 0.0005 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 7 7 4 4 8 8 4 4 2 2 2 3 3 3 1 1 8 8 1 1 7 2 2 2 2 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 4 4 7 7 4 4 8 8 5 5 5 5 5 5 7 7 7 7 8 8 8 3 5 6 12 2 5 6 13 9 10 11 9 10 11 2 12 2 12 3 13 3 0.1943 -178.8672 -0.1067 -180.0445 -0.1942 178.8656 0.1066 180.0377 -156.9586 -34.329 84.0271 23.9148 146.5444 -95.0995 -179.8621 0.0731 0.0317 179.9669 179.8621 -0.0661 -0.0316 -DE/DX = -0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 123.5199 AuxInfo=1/0/N:5,7,8,4,6,1,2,3/E:(2,3)(7,8)/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:13ClN2N2C3CC3C3C3HHHHH/rB:;;s2s3;s4;s1;s2s6;s3s6;s5;s5;s5;s7;s8;/rC:;;;;;;;;;;;;; 0.000000 3.966156 0.000000 3.966282 2.426877 0.000000 4.422831 1.375221 1.374889 0.000000 5.911479 2.455840 2.456459 1.488687 0.000000 1.702197 2.402770 2.402748 2.720634 4.209289 0.000000 2.706500 1.354486 2.775400 2.338212 3.693212 1.406851 0.000000 2.706420 2.775478 1.354752 2.338215 3.693854 1.406625 2.417950 0.000000 6.407666 3.357368 2.597176 2.157705 1.102377 4.734620 4.471797 3.935601 0.000000 6.404869 2.634283 3.324070 2.155503 1.102341 4.731923 3.958869 4.446285 1.786459 0.000000 6.377700 2.943612 3.021872 2.142085 1.103049 4.707044 4.159623 4.215392 1.774967 1.772159 0.000000 2.904714 2.098578 3.873553 3.325342 4.553679 2.194356 1.098529 3.430415 5.415971 4.640671 4.959595 0.000000 2.904845 3.873611 2.098744 3.325223 4.554443 2.194241 3.430494 1.098514 4.602988 5.379089 5.043756 4.367860 0.000000 5.6709349 1.0082749 0.8606729 -9.97111 -9.97094 -9.89739 -9.21300 -7.03836 -7.02481 -7.02414 -0.93048 -0.84582 -0.83467 -0.73151 -0.65613 -0.62248 -0.57615 -0.49925 -0.48028 -0.43355 -0.41790 -0.40278 -0.37440 -0.37304 -0.34739 -0.32603 -0.30358 -0.30138 -0.26373 -0.24501 -0.20780 -0.09345 -0.07746 0.01120 0.05025 0.09749 0.11271 0.12626 0.14721 0.15387 0.15960 0.18024 0.19688 0.22169 0.23776 0.24345 0.26561 0.26760 0.30487 0.30696 0.30842 0.32786 0.35890 0.36189 0.37302 0.37908 0.40589 0.41215 0.42871 0.50232 0.54613 0.55522 0.55775 0.58990 0.64794 0.66355 0.66974 0.69045 0.70484 0.70970 0.75763 0.81814 0.85612 0.88237 0.94552 0.97120 1.04127 1.07950 1.09183 1.18617 1.19610 1.27951 1.37653 1.39533 5.84839 5.87843 5.88027 8.84161 22.31637 22.41633 22.54172 22.62826 22.63236 31.47428 31.50378 217.76018 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 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 -100.73166 -14.02324 -14.02317 -9.98957 -9.98473 -9.97111 -9.97094 -9.89739 -9.21300 -7.03836 -7.02481 -7.02414 -0.93048 -0.84582 -0.83467 -0.73151 -0.65613 -0.62248 -0.57615 -0.49925 -0.48028 -0.43355 -0.41790 -0.40278 -0.37440 -0.37304 -0.34739 -0.32603 -0.30358 -0.30138 -0.26373 -0.24501 -0.20780 -0.09345 -0.07746 0.01120 0.05025 0.09749 0.11271 0.12626 0.14721 0.15387 0.15960 0.18024 0.19688 0.22169 0.23776 0.24345 0.26561 0.26760 0.30487 0.30696 0.30842 0.32786 0.35890 0.36189 0.37302 0.37908 0.40589 0.41215 0.42871 0.50232 0.54613 0.55522 0.55775 0.58990 0.64794 0.66355 0.66974 0.69045 0.70484 0.70970 0.75763 0.81814 0.85612 0.88237 0.94552 0.97120 1.04127 1.07950 1.09183 1.18617 1.19610 1.27951 1.37653 1.39533 5.84839 5.87843 5.88027 8.84161 22.31637 22.41633 22.54172 22.62826 22.63236 31.47428 31.50378 217.76018 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11683 0.00160 0.00000 0.00000 0.00378 0.02784 -0.00002 0.01523 -0.01248 -0.00002 -0.00755 0.00002 0.00758 -0.00973 -0.00006 0.00000 0.00000 -0.00022 -0.00001 -0.00001 0.00000 0.00000 -0.00063 0.00004 0.00000 0.00000 0.00005 -0.01223 0.00022 -0.00221 0.00026 -0.00003 0.00142 0.00475 0.00036 0.00120 0.00035 -0.00811 -0.00117 0.00063 -0.00051 -0.00044 0.00308 -0.00335 -0.00066 0.00227 0.00421 0.00198 -0.00021 0.00030 0.00259 0.01092 -0.00148 -0.00571 0.00046 -0.00626 0.00211 -0.00013 0.00034 -0.00126 0.00110 -0.00276 -0.00033 -0.00052 0.00527 0.00280 -0.00027 0.00456 0.00165 -0.00010 -0.02251 0.00381 0.00578 0.00500 -0.01715 0.00227 -0.00494 -0.00028 0.00001 -0.00456 0.00009 0.11070 -0.00046 0.00005 0.00000 -0.00037 0.00012 0.00007 0.00000 -1.51606 0.67118 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 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0.00574 -0.00902 0.00956 0.00938 0.00041 -0.00359 -0.04037 -0.05122 0.00055 -0.12688 0.01725 -0.10602 0.04792 0.00078 -0.00079 -0.00251 -0.03421 0.00147 0.14366 -0.00503 0.00013 -0.22420 0.00673 0.00998 0.47497 -0.73488 0.03725 -0.73707 -0.22911 -0.02793 -0.22724 0.27654 0.05097 1.29631 0.01890 0.67593 -1.09241 1.44378 0.34008 1.30648 0.25667 0.07225 -0.25799 -1.33754 -0.06795 -0.33725 -1.06128 0.56664 -1.43598 -0.24480 0.06378 -2.60033 1.21256 -0.37451 0.35643 -0.64811 -0.78605 -1.36659 0.92863 0.52603 1.20968 0.31689 -0.08238 -1.34049 1.14779 -0.32698 0.51981 -2.24537 -2.56991 -1.24750 -1.96776 1.63462 0.00018 0.02651 -0.12886 -0.23976 -0.06105 -0.09731 0.12169 0.04512 -0.02263 -0.05712 -0.09744 -0.05014 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74382 1.22404 0.97445 1.00970 1.09076 0.92423 1.78295 1.80371 1.80232 0.22813 0.22658 0.22741 0.68072 0.94314 0.91753 0.50883 0.93864 0.94987 1.15980 0.83028 0.89552 0.73079 0.98859 1.10587 0.82363 0.00837 0.19140 0.28115 1.15980 0.83027 0.89619 0.72926 0.98855 1.10569 0.82291 0.01033 0.19322 0.28234 1.17450 0.81418 0.78728 0.32827 0.93695 0.83943 0.74288 -0.04573 0.13619 0.21412 1.17416 0.81433 0.72767 0.70319 0.86434 0.95450 0.93270 0.12988 0.22296 0.21569 1.17434 0.81406 0.76376 0.51220 0.81389 0.96747 0.83967 -0.05442 -0.02734 0.26481 1.17442 0.81408 0.77222 0.46283 0.88157 0.95704 0.74618 0.11300 0.14699 0.19357 1.17442 0.81408 0.77221 0.46306 0.88142 0.95699 0.74626 0.11453 0.14705 0.19356 0.50561 0.24691 0.50539 0.24929 0.50498 0.25175 0.51031 0.22170 0.51030 0.22156 -0.2903 0.0155 0.0534 0.2956 -50.9073 -55.3802 -53.6837 0.0272 0.1387 0.0000 2.4164 -2.0565 -0.3600 0.0272 0.1387 0.0000 72.1296 -0.1592 0.8487 1.5146 0.0618 0.3044 19.4314 0.2417 -0.6977 0.0027 -1269.1708 -285.1528 -61.4723 0.0884 2.1920 -0.6957 0.0080 4.3856 0.0285 -267.6727 -227.7511 -61.2684 0.0036 -2.0669 0.7564 0 0 0 0 0 0 0 0 0 0 0 0 0 123.5199 AuxInfo=1/0/N:5,7,8,4,6,1,2,3/E:(2,3)(7,8)/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:13ClN2N2C3CC3C3C3HHHHH/rB:;;s2s3;s4;s1;s2s6;s3s6;s5;s5;s5;s7;s8;/rC:;;;;;;;;;;;;; 0.000000 4.083138 0.000000 4.083799 2.433800 0.000000 4.536914 1.374723 1.374200 0.000000 6.042106 2.464433 2.466601 1.505343 0.000000 1.805852 2.420034 2.420482 2.731062 4.236268 0.000000 2.809173 1.362248 2.783171 2.338787 3.708657 1.412786 0.000000 2.809055 2.782644 1.362964 2.338571 3.710434 1.412322 2.419211 0.000000 6.511758 3.351667 2.576335 2.150691 1.100690 4.736574 4.468114 3.924096 0.000000 6.513744 2.618037 3.322683 2.153029 1.101675 4.738727 3.951691 4.447469 1.811713 0.000000 6.493696 2.943228 3.027320 2.152911 1.106987 4.721641 4.162869 4.222750 1.785713 1.779716 0.000000 2.979094 2.102796 3.878423 3.323904 4.566309 2.192859 1.095638 3.428415 5.412447 4.630569 4.959619 0.000000 2.979357 3.877823 2.102988 3.323380 4.568570 2.192549 3.428521 1.095572 4.588894 5.380312 5.049762 4.362595 0.000000 5.6514432 0.9640873 0.8278836 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= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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= 1953 NPrTT= 9773 LenC2= 1855 LenP2D= 6790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.68D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -762.476708465983 -762.497661810403 -0.020953344420 -762.558421833144 -0.060760022741 -762.543887401203 0.014534431941 -762.585271662598 -0.041384261395 -762.586228046250 -0.000956383652 -762.586266727014 -0.000038680764 -762.586276026523 -0.000009299509 -762.586247380318 0.000028646205 -762.586247372753 0.000000007564 -762.586247440519 -0.000000067765 -762.586247582546 -0.000000142028 -762.586247605717 -0.000000023171 -762.586247606111 -0.000000000394 -762.586247606169 -0.000000000058 -762.586247606178 -0.000000000009 -762.586247606174 0.000000000004 -762.586247606 17 7.601913927953e+02 -2.592158496490e+03 6.718566671903e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736646. IVT= 48564 IEndB= 48564 NGot= 402653184 MDV= 390836095 LenX= 390836095 LenY= 390826050 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14205617e-01 6.09839106e-03 2.09916203e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 17 7 7 6 6 6 6 6 1 1 1 1 1 -0.053546863 0.000033315 0.000155265 0.008639789 0.002141943 0.000075877 0.008666851 -0.002224544 0.000043588 -0.010556487 -0.000616647 -0.002297203 0.013590512 -0.000580430 -0.002972568 0.035454682 -0.000133422 -0.000278185 0.001614604 0.001772081 0.000409071 0.001231854 -0.001620324 0.000416688 -0.003282355 -0.001048394 0.001045928 -0.002476147 0.001701816 0.000848233 0.000409351 0.000560655 0.002645378 0.000116934 -0.001973352 -0.000045079 0.000137273 0.001987303 -0.000046992 0.053546863 0.010911066 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -762.591629250360 -762.591827892066 -0.000198641706 -762.591772806977 0.000055085089 -762.591874632122 -0.000101825145 -762.591878464056 -0.000003831934 -762.591866408150 0.000012055905 -762.591866424593 -0.000000016442 -762.591866508073 -0.000000083481 -762.591866597431 -0.000000089357 -762.591866603202 -0.000000005771 -762.591866603480 -0.000000000278 -762.591866603509 -0.000000000028 -762.591866603525 -0.000000000017 -762.591866604 13 7.599344240960e+02 -2.580539057055e+03 6.662089986994e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736646. IVT= 48564 IEndB= 48564 NGot= 402653184 MDV= 390836095 LenX= 390836095 LenY= 390826050 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 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 -100.728312 -14.028659 -14.028582 -9.993750 -9.992433 -9.976127 -9.975995 -9.900782 -9.207221 -7.033192 -7.019142 -7.018748 -0.931657 -0.836909 -0.817574 -0.732805 -0.659240 -0.623458 -0.577887 -0.497850 -0.480045 -0.423029 -0.417418 -0.403191 -0.371961 -0.369001 -0.353068 -0.319526 -0.305572 -0.296389 -0.269162 -0.250477 -0.213342 -0.097908 -0.081200 -0.033396 0.045368 0.095811 0.111616 0.123772 0.141549 0.152369 0.160460 0.174653 0.193235 0.222217 0.236661 0.238812 0.261695 0.264044 0.299498 0.302368 0.307961 0.322963 0.352012 0.358487 0.370939 0.373342 0.405240 0.416673 0.422700 0.492517 0.535660 0.554804 0.557242 0.587962 0.642881 0.657840 0.672423 0.686758 0.702286 0.707061 0.761879 0.817123 0.849150 0.881855 0.941927 0.964150 1.029139 1.079469 1.095040 1.182100 1.188605 1.268108 1.379060 1.390968 5.852360 5.880927 5.881398 8.793170 22.310434 22.414249 22.531412 22.619314 22.624057 31.470656 31.497781 217.697257 137.016872 22.045703 22.045710 15.957104 15.955547 15.954676 15.954896 15.955212 21.398247 20.478915 20.497846 20.497982 1.803575 2.108863 2.488101 2.064576 1.806291 1.675090 1.729162 1.563953 1.300155 2.156647 1.075897 1.260990 1.404336 1.175034 1.133103 1.801435 1.458196 2.401293 2.062455 1.818739 1.920613 1.719185 1.719420 2.812234 2.048111 1.223654 1.333577 1.674050 1.009585 1.406511 1.171879 1.066096 1.229506 1.707436 1.256627 1.122905 1.381643 1.352499 1.770375 1.537203 1.311667 1.912678 2.371319 1.505674 2.845086 1.952167 1.463243 2.126602 2.649375 3.666365 3.266860 2.141079 2.305166 2.247386 1.908506 2.392844 2.945798 2.204376 2.717838 2.905129 2.541931 2.783543 2.687119 2.969556 2.723837 2.688848 3.385455 2.602031 2.638431 3.029808 2.825239 2.709462 3.693843 4.021885 16.517381 16.515034 16.581057 34.869362 57.404986 57.409849 57.401021 57.386908 57.388600 80.072904 80.069448 561.934872 7.599344240960D+02 PT134.600S 2018-04-18T04:26:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl N N C C C C C H H H H H 0.023168 -0.015403 -0.018557 0.071931 -0.739423 -0.068433 -0.261911 -0.263570 0.247480 0.245321 0.243267 0.267990 0.268140 0.00000 -9.97613 -9.97600 -9.90078 -9.20722 -7.03319 -7.01914 -7.01875 -0.93166 -0.83691 -0.81757 -0.73281 -0.65924 -0.62346 -0.57789 -0.49785 -0.48005 -0.42303 -0.41742 -0.40319 -0.37196 -0.36900 -0.35307 -0.31953 -0.30557 -0.29639 -0.26916 -0.25048 -0.21334 -0.09791 -0.08120 -0.03340 0.04537 0.09581 0.11162 0.12377 0.14155 0.15237 0.16046 0.17465 0.19324 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-0.00001 -0.00031 -0.00031 -0.00040 -0.00016 -0.00007 -0.00017 -0.00043 -0.00007 0.00000 0.00005 0.02165 -0.03206 0.01824 -0.03797 0.01763 -0.10304 -0.06796 0.03074 -0.15445 0.06875 0.00204 0.18133 -0.09550 -0.04257 -0.06121 -0.00113 -0.00083 -0.01693 -0.03414 0.00127 -0.07794 -0.00029 0.00095 -0.04970 -0.00066 0.05242 0.08012 0.06409 0.00751 -0.06549 -0.00239 0.01207 0.02643 -0.06785 -0.01398 -0.09809 -0.08552 -0.00307 0.08119 0.03188 0.00148 0.16190 0.01711 0.00475 -0.00203 0.10790 0.00629 0.03479 -0.07767 -0.04663 0.06325 -0.01191 0.02776 0.09743 -0.02932 -0.03982 0.03236 -0.09485 -0.03034 -0.01219 -0.05309 -0.16658 0.21546 -0.16827 -0.05387 0.01162 -0.45605 0.09213 0.19093 1.07339 0.47908 0.52295 0.56758 0.38139 -0.00027 -0.00416 0.01267 0.03512 0.02563 0.01172 0.00963 -0.00418 0.00499 0.01372 -0.01032 0.00657 0.00012 -0.00036 0.00184 0.00249 0.00123 0.00168 -0.00151 0.00081 0.00327 -0.00022 0.00000 -0.00093 -0.00732 -0.00522 0.00725 -0.01016 0.01006 0.00904 0.00256 0.00566 -0.04491 0.04781 0.00205 0.12604 -0.09749 -0.04357 -0.05331 -0.00114 0.00094 0.00061 -0.03113 0.00141 -0.14118 0.00507 0.00039 -0.16051 0.00482 0.01095 0.54620 0.67189 -0.08590 -0.78348 0.12966 -0.02814 0.11482 0.15960 -0.05713 -1.37217 -0.56576 0.00429 1.14085 0.71645 0.02835 1.75232 0.08114 -0.00772 0.00164 1.36963 -0.04505 -0.36705 -1.07947 0.70017 1.38947 -0.03490 -0.27194 2.73909 -0.85670 -0.51605 0.47832 -1.08310 -0.57853 0.97754 1.10350 0.48600 -1.16106 0.37429 -0.62203 1.12180 1.02094 -0.42902 -0.35752 -3.13315 -1.21714 -1.61152 -1.75197 -1.86531 0.00013 0.12270 0.00510 -0.23677 -0.06296 -0.09993 -0.11906 0.04111 -0.02294 -0.05971 0.09957 -0.04937 -0.00002 -0.00030 -0.00002 -0.00030 -0.00040 -0.00005 -0.00017 -0.00016 -0.00043 -0.00007 0.00000 -0.00005 0.02157 0.03199 0.01829 -0.03800 0.01819 0.10291 -0.06790 -0.03134 -0.15429 0.06853 0.00206 -0.18018 -0.09970 -0.04511 0.05684 -0.00104 0.00082 0.01691 -0.03358 0.00126 0.07787 0.00027 0.00095 -0.04988 -0.00062 0.05362 0.07628 -0.06946 0.00681 -0.06414 -0.00073 0.01000 -0.01945 -0.06049 -0.00313 0.10840 0.08080 -0.00276 0.05638 0.07236 0.00607 0.16056 0.02358 0.00753 0.00260 -0.10257 0.00671 0.03755 -0.07697 -0.04871 -0.06646 -0.01112 0.03089 -0.09478 0.05176 -0.03588 0.03029 -0.09343 -0.02644 -0.00616 -0.06107 -0.18429 -0.19529 -0.14967 -0.10253 -0.03612 -0.44023 -0.10595 -0.21961 -0.09725 -1.19691 0.45949 0.61344 -0.30465 -0.00028 0.00638 0.01175 0.03509 0.02540 0.01131 -0.00963 -0.00464 0.00458 0.01359 0.01008 0.00657 0.00012 0.00185 -0.00029 0.00252 0.00123 -0.00173 0.00145 0.00072 0.00327 -0.00023 0.00000 0.00094 -0.00698 0.00552 0.00710 -0.01003 0.01021 -0.00911 0.00201 -0.00465 -0.04464 0.04786 0.00200 -0.12459 -0.09985 -0.04526 0.04837 -0.00114 -0.00102 -0.00051 -0.03296 0.00149 0.14164 -0.00522 0.00033 -0.15901 0.00467 0.02404 0.50866 -0.71465 -0.08291 -0.73820 -0.22573 -0.03009 -0.12672 0.28147 0.09047 1.33191 0.58075 0.00828 1.09805 0.87046 0.07296 1.73174 0.15982 0.02625 0.02591 -1.36055 -0.03946 -0.32800 -1.06372 0.65804 -1.39526 0.17084 -0.08027 -2.76811 1.09594 -0.37793 0.37861 -0.67388 -0.47083 -1.28547 1.06046 0.45999 1.16078 0.31435 -0.08815 -1.20864 1.02069 0.11043 0.71435 0.07810 3.45472 -1.40922 -1.98402 1.62890 0.00025 -0.12193 0.02507 -0.23680 -0.06190 -0.09964 0.11927 0.04376 -0.02099 -0.05857 -0.09871 -0.04939 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74384 1.22400 0.97481 1.01002 1.09228 0.92810 1.78130 1.80345 1.80254 0.22884 0.22698 0.22770 0.65192 0.93520 0.91658 0.55222 0.95749 0.96918 1.15983 0.83024 0.89790 0.73812 0.98009 1.10208 0.82701 0.01008 0.19035 0.28306 1.15983 0.83024 0.89854 0.73681 0.97958 1.10205 0.82646 0.01237 0.19229 0.28430 1.17452 0.81418 0.78755 0.33535 0.93508 0.84030 0.73736 -0.04134 0.13983 0.21339 1.17418 0.81433 0.72801 0.70634 0.85519 0.95566 0.93150 0.12784 0.21826 0.21437 1.17448 0.81405 0.75800 0.55522 0.77046 0.95514 0.82836 -0.04109 -0.04800 0.26194 1.17444 0.81409 0.77400 0.46977 0.87775 0.96059 0.73912 0.10199 0.14937 0.19591 1.17444 0.81409 0.77396 0.47009 0.87740 0.96058 0.73929 0.10352 0.14942 0.19598 0.50617 0.24763 0.50555 0.25003 0.50344 0.25432 0.51106 0.21849 0.51107 0.21826 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl N N C C C C C H H H H H -0.026494 -0.018760 -0.022480 0.063779 -0.725666 -0.028562 -0.257031 -0.258787 0.246202 0.244426 0.242240 0.270458 0.270677 0.00000 2.64561408e-02 7.69239010e-03 2.82085665e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0672 0.0196 0.0717 0.1002 -52.0146 -55.1790 -53.8917 0.0476 0.2111 -0.0014 1.6805 -1.4839 -0.1966 0.0476 0.2111 -0.0014 77.1935 -0.1093 1.0182 2.8998 0.1510 0.5910 20.8977 0.2707 -0.6029 -0.0101 -1335.8401 -284.5596 -61.8664 0.4552 4.1755 -0.6586 -0.0488 5.5067 -0.0236 -277.3591 -238.6455 -61.3326 -0.0332 -1.7597 0.8147 0 -762.5918666 7.524E-9 0.001236 1.2494045,-1.1032329,-0.1461716,0.0353667,0.1569643,-0.0010618 C01 [X(C5H5Cl1N2)] 0.0264561 0.0076924 0.0282086 @ -0.001797583 0.000001896 0.000019596 0.000568162 -0.000675394 0.000174242 0.000636702 0.000729002 0.000142333 0.000189761 0.000009595 -0.000251456 0.000293227 -0.000012684 0.000133841 0.005900956 -0.000054707 -0.000048711 -0.003030522 0.000212031 0.000047114 -0.003167401 -0.000192163 0.000044282 0.000093687 0.000205742 0.000006336 0.000055145 -0.000208353 0.000008254 -0.000046408 -0.000012000 -0.000156201 0.000153384 -0.000131673 -0.000061542 0.000150890 0.000128707 -0.000058087 123.5199 AuxInfo=1/0/N:5,7,8,4,6,1,2,3/E:(2,3)(7,8)/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:13ClN2N2C3CC3C3C3HHHHH/rB:;;s2s3;s4;s1;s2s6;s3s6;s5;s5;s5;s7;s8;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000295765 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C5H5ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 123.5199 0 1 AuxInfo=1/0/N:5,7,8,4,6,1,2,3/E:(2,3)(7,8)/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:13ClN2N2C3CC3C3C3HHHHH/rB:;;s2s3;s4;s1;s2s6;s3s6;s5;s5;s5;s7;s8;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7157.inp" -scrdir="/scratch/" chk=000295765-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 000295765 1 2 3 4 5 6 7 8 9 10 11 12 13 35 14 14 12 12 12 12 12 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 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 (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| 0.005901 0.001235 0.162260 0.047587 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.928652e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 391.8037347602 98 224 98 33 33 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 123.5199 AuxInfo=1/0/N:5,7,8,4,6,1,2,3/E:(2,3)(7,8)/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:13ClN2N2C3CC3C3C3HHHHH/rB:;;s2s3;s4;s1;s2s6;s3s6;s5;s5;s5;s7;s8;/rC:;;;;;;;;;;;;; 0.000000 4.083138 0.000000 4.083800 2.433800 0.000000 4.536914 1.374724 1.374200 0.000000 6.042106 2.464433 2.466600 1.505343 0.000000 1.805853 2.420034 2.420482 2.731062 4.236268 0.000000 2.809174 1.362248 2.783171 2.338788 3.708658 1.412786 0.000000 2.809055 2.782644 1.362965 2.338571 3.710434 1.412321 2.419212 0.000000 6.511758 3.351667 2.576334 2.150691 1.100689 4.736574 4.468114 3.924097 0.000000 6.513744 2.618037 3.322682 2.153030 1.101676 4.738727 3.951691 4.447470 1.811712 0.000000 6.493697 2.943229 3.027321 2.152912 1.106988 4.721641 4.162870 4.222751 1.785714 1.779717 0.000000 2.979094 2.102796 3.878423 3.323905 4.566310 2.192859 1.095638 3.428415 5.412448 4.630570 4.959619 0.000000 2.979356 3.877823 2.102988 3.323380 4.568570 2.192549 3.428521 1.095572 4.588894 5.380312 5.049763 4.362595 0.000000 C5H5ClN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 123.5199 AuxInfo=1/0/N:5,7,8,4,6,1,2,3/E:(2,3)(7,8)/CRV:2.3,3.3,4.3,5.3,7.2,8.2/rA:13ClN2N2C3CC3C3C3HHHHH/rB:;;s2s3;s4;s1;s2s6;s3s6;s5;s5;s5;s7;s8;/rC:;;;;;;;;;;;;; 5.6514421 0.9640872 0.8278835 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= 1953 NPrTT= 9773 LenC2= 1855 LenP2D= 6790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.68D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -762.487191167781 -762.499649438901 -0.012458271120 -762.559679349187 -0.060029910286 -762.362673870307 0.197005478880 -762.570850207353 -0.208176337047 -762.591709369447 -0.020859162094 -762.591868452033 -0.000159082586 -762.591878553777 -0.000010101744 -762.591879390522 -0.000000836744 -762.591866653275 0.000012737247 -762.591866737473 -0.000000084199 -762.591866586131 0.000000151342 -762.591866820202 -0.000000234071 -762.591866821574 -0.000000001372 -762.591866821591 -0.000000000016 -762.591866821614 -0.000000000023 -762.591866821619 -0.000000000005 -762.591866822 17 7.599344226614e+02 -2.580538990642e+03 6.662089663990e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12736806. IVT= 48724 IEndB= 48724 NGot= 402653184 MDV= 390835935 LenX= 390835935 LenY= 390825890 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= 4851 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 402652952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12720449. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 5.11D-15 2.38D-09 XBig12= 2.23D+02 1.03D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.11D-15 2.38D-09 XBig12= 6.89D+01 2.15D+00. 39 vectors produced by pass 2 Test12= 5.11D-15 2.38D-09 XBig12= 4.83D-01 1.88D-01. 39 vectors produced by pass 3 Test12= 5.11D-15 2.38D-09 XBig12= 1.66D-03 1.22D-02. 32 vectors produced by pass 4 Test12= 5.11D-15 2.38D-09 XBig12= 3.79D-07 1.01D-04. 7 vectors produced by pass 5 Test12= 5.11D-15 2.38D-09 XBig12= 5.32D-11 1.01D-06. 1 vectors produced by pass 6 Test12= 5.11D-15 2.38D-09 XBig12= 5.98D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 196 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.706 0.236 68.885 -0.720 -0.003 35.023 217.855 0.516 149.096 -1.170 -0.011 52.410 (Enter /mnt/data/applications/G09/g09/l716.exe) PT194.600S 2018-04-18T04:27:32.000+02:00 -100.72831 -14.02866 -14.02858 -9.99375 -9.99243 -9.97613 -9.97600 -9.90078 -9.20722 -7.03319 -7.01914 -7.01875 -0.93166 -0.83691 -0.81757 -0.73281 -0.65924 -0.62346 -0.57789 -0.49785 -0.48005 -0.42303 -0.41742 -0.40319 -0.37196 -0.36900 -0.35307 -0.31953 -0.30557 -0.29639 -0.26916 -0.25048 -0.21334 -0.09791 -0.08120 -0.03340 0.04537 0.09581 0.11162 0.12377 0.14155 0.15237 0.16046 0.17465 0.19324 0.22222 0.23666 0.23881 0.26169 0.26404 0.29950 0.30237 0.30796 0.32296 0.35201 0.35849 0.37094 0.37334 0.40524 0.41667 0.42270 0.49252 0.53566 0.55480 0.55724 0.58796 0.64288 0.65784 0.67242 0.68676 0.70229 0.70706 0.76188 0.81712 0.84915 0.88185 0.94193 0.96415 1.02914 1.07947 1.09504 1.18210 1.18861 1.26811 1.37906 1.39097 5.85236 5.88093 5.88140 8.79317 22.31043 22.41425 22.53141 22.61931 22.62406 31.47066 31.49778 217.69726 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl N N C C C C C H H H H H -0.026495 -0.018759 -0.022480 0.063777 -0.725666 -0.028562 -0.257031 -0.258787 0.246202 0.244427 0.242240 0.270458 0.270677 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl N N C C C C C -0.026495 -0.018759 -0.022480 0.063777 0.007202 -0.028562 0.013427 0.011890 0.00000 -2.63401300e-02 -7.70446635e-03 2.83185148e-02 1.15706000e+02 2.35968541e-01 6.88848555e+01 -7.20436483e-01 -2.67183499e-03 3.50232374e+01 -9.8950 -9.6832 0.0018 0.0022 0.0024 7.9224 34.6051 94.5722 227.9707 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.5442 94.5689 227.9704 303.3661 371.2747 372.3882 402.5212 463.8291 617.1383 641.4330 753.6102 804.6265 906.0499 934.0083 968.2370 981.0016 1055.1836 1103.7561 1225.3046 1232.7904 1290.5086 1341.0300 1394.7547 1415.4312 1454.4400 1457.5769 1498.7627 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